diff --git a/.eslintrc.cjs b/.eslintrc.cjs
index e0588958..bf03ddf9 100644
--- a/.eslintrc.cjs
+++ b/.eslintrc.cjs
@@ -21,7 +21,7 @@ module.exports = {
   },
 
   // Base config
-  extends: ["eslint:recommended"],
+  extends: ["eslint:recommended", "plugin:storybook/recommended"],
 
   overrides: [
     // React
diff --git a/.gitignore b/.gitignore
index 1830b5e0..916549c8 100644
--- a/.gitignore
+++ b/.gitignore
@@ -21,3 +21,5 @@ Caddyfile
 /playwright-report/
 /blob-report/
 /playwright
+
+*storybook.log
\ No newline at end of file
diff --git a/.storybook/main.ts b/.storybook/main.ts
new file mode 100644
index 00000000..2656a42f
--- /dev/null
+++ b/.storybook/main.ts
@@ -0,0 +1,25 @@
+import type { StorybookConfig } from "@storybook/react-vite";
+
+const config: StorybookConfig = {
+  stories: [
+    "../stories/**/*.mdx",
+    "../stories/**/*.stories.@(js|jsx|mjs|ts|tsx)",
+  ],
+  addons: [
+    "@storybook/addon-onboarding",
+    "@storybook/addon-links",
+    "@storybook/addon-essentials",
+    "@chromatic-com/storybook",
+    "@storybook/addon-interactions",
+    "@storybook/addon-themes",
+  ],
+  framework: {
+    name: "@storybook/react-vite",
+    options: {},
+  },
+  docs: {
+    autodocs: "tag",
+  },
+  staticDirs: [{ from: "../stories/assets", to: "/assets" }],
+};
+export default config;
diff --git a/.storybook/preview.ts b/.storybook/preview.ts
new file mode 100644
index 00000000..635e3113
--- /dev/null
+++ b/.storybook/preview.ts
@@ -0,0 +1,28 @@
+import type { Preview } from "@storybook/react";
+import { withThemeFromJSXProvider } from "@storybook/addon-themes";
+import { ThemeProvider } from "remix-themes";
+import "../app/tailwind.css";
+
+const preview: Preview = {
+  parameters: {
+    controls: {
+      matchers: {
+        color: /(background|color)$/i,
+        date: /Date$/i,
+      },
+    },
+  },
+};
+
+export default preview;
+
+export const decorators = [
+  withThemeFromJSXProvider({
+    themes: {
+      light: "light" as any,
+      dark: "dark" as any,
+    },
+    defaultTheme: "light",
+    Provider: ThemeProvider,
+  }),
+];
diff --git a/app/components/ui/popover.tsx b/app/components/ui/popover.tsx
new file mode 100644
index 00000000..df1d58f2
--- /dev/null
+++ b/app/components/ui/popover.tsx
@@ -0,0 +1,29 @@
+import * as React from "react";
+import * as PopoverPrimitive from "@radix-ui/react-popover";
+
+import { cn } from "~/lib/utils";
+
+const Popover = PopoverPrimitive.Root;
+
+const PopoverTrigger = PopoverPrimitive.Trigger;
+
+const PopoverContent = React.forwardRef<
+  React.ElementRef<typeof PopoverPrimitive.Content>,
+  React.ComponentPropsWithoutRef<typeof PopoverPrimitive.Content>
+>(({ className, align = "center", sideOffset = 4, ...props }, ref) => (
+  <PopoverPrimitive.Portal>
+    <PopoverPrimitive.Content
+      ref={ref}
+      align={align}
+      sideOffset={sideOffset}
+      className={cn(
+        "z-50 w-72 rounded-md border bg-popover p-4 text-popover-foreground shadow-md outline-none data-[state=open]:animate-in data-[state=closed]:animate-out data-[state=closed]:fade-out-0 data-[state=open]:fade-in-0 data-[state=closed]:zoom-out-95 data-[state=open]:zoom-in-95 data-[side=bottom]:slide-in-from-top-2 data-[side=left]:slide-in-from-right-2 data-[side=right]:slide-in-from-left-2 data-[side=top]:slide-in-from-bottom-2",
+        className,
+      )}
+      {...props}
+    />
+  </PopoverPrimitive.Portal>
+));
+PopoverContent.displayName = PopoverPrimitive.Content.displayName;
+
+export { Popover, PopoverTrigger, PopoverContent };
diff --git a/app/components/ui/spinner.tsx b/app/components/ui/spinner.tsx
new file mode 100644
index 00000000..096d23d6
--- /dev/null
+++ b/app/components/ui/spinner.tsx
@@ -0,0 +1,54 @@
+/* From https://shadcnui-expansions.typeart.cc/docs/spinner */
+import React from "react";
+
+import { cn } from "~/lib/utils";
+import { VariantProps, cva } from "class-variance-authority";
+import { Loader2 } from "lucide-react";
+
+const spinnerVariants = cva("flex-col items-center justify-center", {
+  variants: {
+    show: {
+      true: "flex",
+      false: "hidden",
+    },
+  },
+  defaultVariants: {
+    show: true,
+  },
+});
+
+const loaderVariants = cva("animate-spin text-primary", {
+  variants: {
+    size: {
+      small: "size-6",
+      medium: "size-8",
+      large: "size-12",
+    },
+  },
+  defaultVariants: {
+    size: "small",
+  },
+});
+
+interface SpinnerContentProps
+  extends VariantProps<typeof spinnerVariants>,
+    VariantProps<typeof loaderVariants> {
+  className?: string;
+  children?: React.ReactNode;
+  title?: string;
+}
+
+export function Spinner({
+  size,
+  show,
+  children,
+  className,
+  title = "Loading...",
+}: SpinnerContentProps) {
+  return (
+    <span className={spinnerVariants({ show })} title={title}>
+      <Loader2 className={cn(loaderVariants({ size }), className)} />
+      {children}
+    </span>
+  );
+}
diff --git a/app/components/ui/toggle-group.tsx b/app/components/ui/toggle-group.tsx
new file mode 100644
index 00000000..340c59bf
--- /dev/null
+++ b/app/components/ui/toggle-group.tsx
@@ -0,0 +1,59 @@
+import * as React from "react";
+import * as ToggleGroupPrimitive from "@radix-ui/react-toggle-group";
+import { VariantProps } from "class-variance-authority";
+
+import { cn } from "~/lib/utils";
+import { toggleVariants } from "~/components/ui/toggle";
+
+const ToggleGroupContext = React.createContext<
+  VariantProps<typeof toggleVariants>
+>({
+  size: "default",
+  variant: "default",
+});
+
+const ToggleGroup = React.forwardRef<
+  React.ElementRef<typeof ToggleGroupPrimitive.Root>,
+  React.ComponentPropsWithoutRef<typeof ToggleGroupPrimitive.Root> &
+    VariantProps<typeof toggleVariants>
+>(({ className, variant, size, children, ...props }, ref) => (
+  <ToggleGroupPrimitive.Root
+    ref={ref}
+    className={cn("flex items-center justify-center gap-1", className)}
+    {...props}
+  >
+    <ToggleGroupContext.Provider value={{ variant, size }}>
+      {children}
+    </ToggleGroupContext.Provider>
+  </ToggleGroupPrimitive.Root>
+));
+
+ToggleGroup.displayName = ToggleGroupPrimitive.Root.displayName;
+
+const ToggleGroupItem = React.forwardRef<
+  React.ElementRef<typeof ToggleGroupPrimitive.Item>,
+  React.ComponentPropsWithoutRef<typeof ToggleGroupPrimitive.Item> &
+    VariantProps<typeof toggleVariants>
+>(({ className, children, variant, size, ...props }, ref) => {
+  const context = React.useContext(ToggleGroupContext);
+
+  return (
+    <ToggleGroupPrimitive.Item
+      ref={ref}
+      className={cn(
+        toggleVariants({
+          variant: context.variant || variant,
+          size: context.size || size,
+        }),
+        className,
+      )}
+      {...props}
+    >
+      {children}
+    </ToggleGroupPrimitive.Item>
+  );
+});
+
+ToggleGroupItem.displayName = ToggleGroupPrimitive.Item.displayName;
+
+export { ToggleGroup, ToggleGroupItem };
diff --git a/app/components/ui/toggle.tsx b/app/components/ui/toggle.tsx
new file mode 100644
index 00000000..f7eb34f1
--- /dev/null
+++ b/app/components/ui/toggle.tsx
@@ -0,0 +1,43 @@
+import * as React from "react";
+import * as TogglePrimitive from "@radix-ui/react-toggle";
+import { cva, type VariantProps } from "class-variance-authority";
+
+import { cn } from "~/lib/utils";
+
+const toggleVariants = cva(
+  "inline-flex items-center justify-center rounded-md text-sm font-medium ring-offset-background transition-colors hover:bg-muted hover:text-muted-foreground focus-visible:outline-none focus-visible:ring-2 focus-visible:ring-ring focus-visible:ring-offset-2 disabled:pointer-events-none disabled:opacity-50 data-[state=on]:bg-accent data-[state=on]:text-accent-foreground",
+  {
+    variants: {
+      variant: {
+        default: "bg-transparent",
+        outline:
+          "border border-input bg-transparent hover:bg-accent hover:text-accent-foreground",
+      },
+      size: {
+        default: "h-10 px-3",
+        sm: "h-9 px-2.5",
+        lg: "h-11 px-5",
+      },
+    },
+    defaultVariants: {
+      variant: "default",
+      size: "default",
+    },
+  },
+);
+
+const Toggle = React.forwardRef<
+  React.ElementRef<typeof TogglePrimitive.Root>,
+  React.ComponentPropsWithoutRef<typeof TogglePrimitive.Root> &
+    VariantProps<typeof toggleVariants>
+>(({ className, variant, size, ...props }, ref) => (
+  <TogglePrimitive.Root
+    ref={ref}
+    className={cn(toggleVariants({ variant, size, className }))}
+    {...props}
+  />
+));
+
+Toggle.displayName = TogglePrimitive.Root.displayName;
+
+export { Toggle, toggleVariants };
diff --git a/app/haddock3-restraints-client/schema.d.ts b/app/haddock3-restraints-client/schema.d.ts
index 23eab6c9..5891389e 100644
--- a/app/haddock3-restraints-client/schema.d.ts
+++ b/app/haddock3-restraints-client/schema.d.ts
@@ -31,7 +31,10 @@ export interface paths {
     };
     get?: never;
     put?: never;
-    /** Calculate Actpass To Ambig */
+    /**
+     * Calculate Actpass To Ambig
+     * @description Get the passive residues.
+     */
     post: operations["calculate_actpass_to_ambig_actpass_to_ambig_post"];
     delete?: never;
     options?: never;
@@ -48,7 +51,10 @@ export interface paths {
     };
     get?: never;
     put?: never;
-    /** Restrain Bodies */
+    /**
+     * Restrain Bodies
+     * @description Create distance restraints to lock several chains together.
+     */
     post: operations["restrain_bodies_restrain_bodies_post"];
     delete?: never;
     options?: never;
@@ -65,7 +71,10 @@ export interface paths {
     };
     get?: never;
     put?: never;
-    /** Calculate Accessibility */
+    /**
+     * Calculate Accessibility
+     * @description Calculate the accessibility of the side chains and apply a cutoff.
+     */
     post: operations["calculate_accessibility_calc_accessibility_post"];
     delete?: never;
     options?: never;
@@ -108,6 +117,12 @@ export interface paths {
      *     ```shell
      *     cat pdb | pdb_tidy -strict | pdb_selchain -<from_chain> | pdb_chain -<to_chain> | pdb_fixinsert | pdb_selaltloc | pdb_tidy -strict
      *     ```
+     *
+     *     or with `delhetatm` and `keepcoord` set to true:
+     *
+     *     ```shell
+     *     cat pdb | pdb_tidy -strict | pdb_selchain -<from_chain> | pdb_chain -<to_chain> | pdb_delhetatm |         pdb_fixinsert | pdb_keepcoord | pdb_selaltloc | pdb_tidy -strict
+     *     ```
      */
     post: operations["preprocess_pdb_preprocess_pdb_post"];
     delete?: never;
@@ -227,6 +242,12 @@ export interface components {
        * @default []
        */
       surface: number[];
+      /**
+       * Radius
+       * @description The radius from active.
+       * @default 6.5
+       */
+      radius: number;
     };
     /** RestrainBodiesRequest */
     RestrainBodiesRequest: {
diff --git a/app/routes/scenarios.antibody-antigen.tsx b/app/routes/scenarios.antibody-antigen.tsx
index 04461ff0..51dc42be 100644
--- a/app/routes/scenarios.antibody-antigen.tsx
+++ b/app/routes/scenarios.antibody-antigen.tsx
@@ -16,7 +16,6 @@ import {
   ActPassSelection,
   MoleculeSubForm,
 } from "~/scenarios/MoleculeSubForm.client";
-import { AntigenSubForm, Flavour } from "~/scenarios/Antigen.client";
 import { PDBFileInput } from "~/scenarios/PDBFileInput.client";
 import {
   generateAmbiguousRestraintsFile,
@@ -158,43 +157,32 @@ export default function AntibodyAntigenScenario() {
   const [antibodyActPass, seAntibodyActPass] = useState<ActPassSelection>({
     active: [],
     passive: [],
+    neighbours: [],
     chain: "",
     bodyRestraints: "",
   });
   const [antigenActPass, setAntigen2ActPass] = useState<ActPassSelection>({
     active: [],
     passive: [],
+    neighbours: [],
     chain: "",
     bodyRestraints: "",
   });
-  const [antigenFlavour, setAntigenFlavour] = useState<Flavour>("actpass");
 
   async function onSubmit(event: React.FormEvent<HTMLFormElement>) {
     event.preventDefault();
     const form = event.currentTarget;
     const formData = new FormData(form);
 
-    let antigenSelection = antigenActPass;
-    if (antigenFlavour === "pass") {
-      // in the ResidueSubForm the user selected residues are stored as active
-      // and the computed surface neighbouring residues are stored as passive
-      // here we store all those residues as passive
-      antigenSelection = {
-        active: [],
-        passive: [...antigenActPass.active, ...antigenActPass.passive],
-        chain: antigenActPass.chain,
-        bodyRestraints: antigenActPass.bodyRestraints,
-      };
-    }
     const ambig_fname = await generateAmbiguousRestraintsFile(
       antibodyActPass,
-      antigenSelection,
+      antigenActPass,
     );
     formData.set("ambig_fname", ambig_fname);
 
     const unambig_fname = generateUnAmbiguousRestraintsFile(
       antibodyActPass.bodyRestraints,
-      antigenSelection.bodyRestraints,
+      antigenActPass.bodyRestraints,
     );
     if (unambig_fname) {
       formData.set("unambig_fname", unambig_fname);
@@ -237,7 +225,7 @@ export default function AntibodyAntigenScenario() {
                 accessibilityCutoff={0.15}
               />
               <div>
-                <AntigenSubForm
+                <MoleculeSubForm
                   name="antigen"
                   legend="Antigen"
                   description="In tutorial named pdbs/4I1B_clean.pdb"
@@ -246,8 +234,6 @@ export default function AntibodyAntigenScenario() {
                   targetChain="B"
                   preprocessPipeline="delhetatmkeepcoord"
                   accessibilityCutoff={0.15}
-                  antigenFlavour={antigenFlavour}
-                  onFlavourChange={setAntigenFlavour}
                 />
               </div>
             </div>
diff --git a/app/routes/scenarios.protein-protein.tsx b/app/routes/scenarios.protein-protein.tsx
index 9877122d..2a68b963 100644
--- a/app/routes/scenarios.protein-protein.tsx
+++ b/app/routes/scenarios.protein-protein.tsx
@@ -134,12 +134,14 @@ export default function ProteinProteinScenario() {
   const [protein1ActPass, setProtein1ActPass] = useState<ActPassSelection>({
     active: [],
     passive: [],
+    neighbours: [],
     chain: "",
     bodyRestraints: "",
   });
   const [protein2ActPass, setProtein2ActPass] = useState<ActPassSelection>({
     active: [],
     passive: [],
+    neighbours: [],
     chain: "",
     bodyRestraints: "",
   });
diff --git a/app/scenarios/Antigen.client.tsx b/app/scenarios/Antigen.client.tsx
deleted file mode 100644
index 67f26bd1..00000000
--- a/app/scenarios/Antigen.client.tsx
+++ /dev/null
@@ -1,237 +0,0 @@
-import { Structure, autoLoad } from "ngl";
-import { useState } from "react";
-
-import { chainsFromStructure } from "./molecule.client";
-import { Viewer } from "./Viewer.client";
-import { Label } from "~/components/ui/label";
-import { RadioGroup, RadioGroupItem } from "~/components/ui/radio-group";
-import {
-  ActPassSelection,
-  Molecule,
-  ResiduesSubForm,
-  MoleculeSubFormWrapper,
-  HiddenFileInput,
-  ProcessedStructure,
-  UserStructure,
-  RestraintsErrorsReport,
-} from "./MoleculeSubForm.client";
-import { PreprocessPipeline, calclulateRestraints } from "./restraints";
-
-// TODO give flavour choices for each moleculesubform
-export type Flavour = "surf" | "pass" | "actpass";
-function AntigenFlavourPicker({
-  value,
-  onChange,
-}: {
-  value: Flavour;
-  onChange: (value: Flavour) => void;
-}) {
-  return (
-    <RadioGroup
-      defaultValue={value}
-      onValueChange={(value) => onChange(value as Flavour)}
-      className="pt-2"
-    >
-      <div className="flex items-center space-x-2">
-        <RadioGroupItem
-          value="surf"
-          id="antigen-flavour-surf"
-          className="bg-inherit"
-        />
-        <Label htmlFor="antigen-flavour-surf">
-          Treat surface residues as passive (in tutorial scenario 1)
-        </Label>
-      </div>
-      <div className="flex items-center space-x-2">
-        <RadioGroupItem
-          value="pass"
-          id="antigen-flavour-pass"
-          className="bg-inherit"
-        />
-        <Label htmlFor="antigen-flavour-pass">
-          Treat selected residues and their surface neighbours as passive (in
-          tutorial scenario 2a)
-        </Label>
-      </div>
-      <div className="flex items-center space-x-2">
-        {/* This is what ResiduesSubForm currently does */}
-        <RadioGroupItem
-          value="actpass"
-          id="antigen-flavour-actpass"
-          className="bg-inherit"
-        />
-        <Label htmlFor="antigen-flavour-actpass">
-          Treat selected residues as active and their surface neighbours as
-          passive (in tutorial scenario 2b)
-        </Label>
-      </div>
-    </RadioGroup>
-  );
-  // TODO add other combinations like
-  // - selected residues as active and no surface residues
-  // - selected residues as passive and no surface residues
-  // - 2 select residues checkboxes for active passive, residue can not be both passive and active
-  // or split in multiple steps:
-  // 1. Select surface, active, passive
-  // 1. Checkbox Add neighbours as passive
-}
-
-export function AntigenSubForm({
-  name,
-  legend,
-  description,
-  actpass,
-  onActPassChange,
-  targetChain,
-  antigenFlavour,
-  onFlavourChange,
-  preprocessPipeline = "",
-  accessibilityCutoff = 0.4,
-}: {
-  name: string;
-  legend: string;
-  description: string;
-  actpass: ActPassSelection;
-  onActPassChange: (actpass: ActPassSelection) => void;
-  targetChain: string;
-  antigenFlavour: Flavour;
-  onFlavourChange: (flavour: Flavour) => void;
-  preprocessPipeline?: PreprocessPipeline;
-  accessibilityCutoff?: number;
-}) {
-  const [molecule, setMolecule] = useState<Molecule | undefined>();
-
-  async function onUserStructureAndChainSelect(
-    file: File,
-    chain: string,
-    chains: string[],
-  ) {
-    const restraints = await calclulateRestraints(
-      file,
-      chain,
-      targetChain,
-      preprocessPipeline,
-      accessibilityCutoff,
-    );
-
-    const structure: Structure = await autoLoad(restraints.file);
-    const residues = chainsFromStructure(structure)[targetChain];
-    const newMolecule: Molecule = {
-      userFile: file,
-      userChains: chains,
-      userSelectedChain: chain,
-      targetChain,
-      residues,
-      file: restraints.file,
-      surfaceResidues: restraints.surfaceResidues,
-    };
-    if (restraints.errors) {
-      newMolecule.errors = restraints.errors;
-    }
-    setMolecule(newMolecule);
-    const newSelection = {
-      active: [],
-      passive: [],
-      chain: targetChain,
-      bodyRestraints: restraints.bodyRestraints,
-    };
-    onActPassChange(newSelection);
-  }
-
-  async function changeAntigenFlavour(flavour: Flavour) {
-    if (!molecule) {
-      return;
-    }
-
-    onFlavourChange(flavour);
-    if (flavour === "surf") {
-      const newSelection = {
-        active: [],
-        passive: molecule.surfaceResidues,
-        chain: targetChain,
-        bodyRestraints: actpass.bodyRestraints,
-      };
-      onActPassChange(newSelection);
-    } else {
-      const newSelection = {
-        active: [],
-        passive: [],
-        chain: targetChain,
-        bodyRestraints: actpass.bodyRestraints,
-      };
-      onActPassChange(newSelection);
-    }
-  }
-
-  const flavourPicker = (
-    <AntigenFlavourPicker
-      value={antigenFlavour}
-      onChange={changeAntigenFlavour}
-    />
-  );
-  let subform = null;
-  if (molecule) {
-    if (antigenFlavour === "actpass") {
-      subform = (
-        <ResiduesSubForm
-          actpass={actpass}
-          molecule={molecule}
-          onActPassChange={onActPassChange}
-        >
-          {flavourPicker}
-        </ResiduesSubForm>
-      );
-    } else if (antigenFlavour === "surf") {
-      subform = (
-        <div>
-          <div className="h-[500px] w-full">
-            <Viewer
-              structure={molecule.file}
-              chain={molecule.targetChain}
-              active={[]}
-              passive={[]}
-              surface={molecule.surfaceResidues}
-            />
-          </div>
-          {flavourPicker}
-          {/* TODO on hover of a surface residue numbers highlight in ngl and the reverse */}
-          <Label>Surface residues</Label>
-          <div>{molecule.surfaceResidues.join(", ")}</div>
-        </div>
-      );
-    } else if (antigenFlavour === "pass") {
-      subform = (
-        <ResiduesSubForm
-          actpass={actpass}
-          molecule={molecule}
-          onActPassChange={onActPassChange}
-          label="Passive residues"
-        >
-          {flavourPicker}
-        </ResiduesSubForm>
-      );
-    }
-  }
-  return (
-    <MoleculeSubFormWrapper legend={legend} description={description}>
-      {molecule ? (
-        <>
-          <HiddenFileInput name={name} file={molecule.file} />
-          <ProcessedStructure
-            molecule={molecule}
-            bodyRestraints={actpass.bodyRestraints}
-          />
-          {molecule.errors ? (
-            <RestraintsErrorsReport errors={molecule.errors} />
-          ) : (
-            subform
-          )}
-        </>
-      ) : (
-        <>
-          <UserStructure name={name} onChange={onUserStructureAndChainSelect} />
-        </>
-      )}
-    </MoleculeSubFormWrapper>
-  );
-}
diff --git a/app/scenarios/ChainRadioGroup.tsx b/app/scenarios/ChainRadioGroup.tsx
new file mode 100644
index 00000000..f09f7c54
--- /dev/null
+++ b/app/scenarios/ChainRadioGroup.tsx
@@ -0,0 +1,52 @@
+import { useId } from "react";
+import { Label } from "~/components/ui/label";
+import { RadioGroup, RadioGroupItem } from "~/components/ui/radio-group";
+
+export function ChainRadioGroup({
+  chains,
+  onSelect,
+  selected,
+}: {
+  chains: string[];
+  onSelect: (chain: string) => void;
+  selected: string;
+}) {
+  const id = useId();
+  if (chains.length > 5) {
+    return (
+      <select
+        className="w-full rounded bg-inherit p-1 text-inherit"
+        defaultValue={selected}
+        onChange={(e) => {
+          e.preventDefault();
+          onSelect(e.target.value);
+        }}
+      >
+        <option value="">Select a chain</option>
+        {chains.map((chain) => (
+          <option key={`${id}-${chain}`} value={chain}>
+            {chain}
+          </option>
+        ))}
+      </select>
+    );
+  }
+  return (
+    <RadioGroup
+      defaultValue={selected}
+      onValueChange={onSelect}
+      className="grid-flow-col"
+    >
+      {chains.map((chain) => (
+        <div key={`${id}-${chain}`} className="flex items-center space-x-2">
+          <RadioGroupItem
+            value={chain}
+            id={id + chain}
+            className="bg-inherit"
+          />
+          <Label htmlFor={id + chain}>{chain}</Label>
+        </div>
+      ))}
+    </RadioGroup>
+  );
+}
diff --git a/app/scenarios/ChainSelect.tsx b/app/scenarios/ChainSelect.tsx
index e0377629..91ef44cb 100644
--- a/app/scenarios/ChainSelect.tsx
+++ b/app/scenarios/ChainSelect.tsx
@@ -1,6 +1,10 @@
-import { useId } from "react";
-import { Label } from "~/components/ui/label";
-import { RadioGroup, RadioGroupItem } from "~/components/ui/radio-group";
+import {
+  Select,
+  SelectContent,
+  SelectItem,
+  SelectTrigger,
+  SelectValue,
+} from "~/components/ui/select";
 
 export function ChainSelect({
   chains,
@@ -11,42 +15,21 @@ export function ChainSelect({
   onSelect: (chain: string) => void;
   selected: string;
 }) {
-  const id = useId();
-  if (chains.length > 5) {
-    return (
-      <select
-        className="w-full rounded bg-inherit p-1 text-inherit"
-        defaultValue={selected}
-        onChange={(e) => {
-          e.preventDefault();
-          onSelect(e.target.value);
-        }}
-      >
-        <option value="">Select a chain</option>
+  if (chains.length === 1 && selected === chains[0]) {
+    return <b>{selected}</b>;
+  }
+  return (
+    <Select onValueChange={onSelect} value={selected}>
+      <SelectTrigger className="inline-flex w-auto">
+        <SelectValue />
+      </SelectTrigger>
+      <SelectContent>
         {chains.map((chain) => (
-          <option key={`${id}-${chain}`} value={chain}>
+          <SelectItem key={chain} value={chain}>
             {chain}
-          </option>
+          </SelectItem>
         ))}
-      </select>
-    );
-  }
-  return (
-    <RadioGroup
-      defaultValue={selected}
-      onValueChange={onSelect}
-      className="grid-flow-col"
-    >
-      {chains.map((chain) => (
-        <div key={`${id}-${chain}`} className="flex items-center space-x-2">
-          <RadioGroupItem
-            value={chain}
-            id={id + chain}
-            className="bg-inherit"
-          />
-          <Label htmlFor={id + chain}>{chain}</Label>
-        </div>
-      ))}
-    </RadioGroup>
+      </SelectContent>
+    </Select>
   );
 }
diff --git a/app/scenarios/HiddenFileInput.tsx b/app/scenarios/HiddenFileInput.tsx
new file mode 100644
index 00000000..1958d665
--- /dev/null
+++ b/app/scenarios/HiddenFileInput.tsx
@@ -0,0 +1,15 @@
+import { useEffect, useRef } from "react";
+
+export function HiddenFileInput({ name, file }: { name: string; file: File }) {
+  const ref = useRef<HTMLInputElement>(null);
+
+  useEffect(() => {
+    if (ref.current) {
+      const dataTransfer = new DataTransfer();
+      dataTransfer.items.add(file);
+      ref.current.files = dataTransfer.files;
+    }
+  }, [file]);
+
+  return <input ref={ref} type="file" name={name} className="hidden" />;
+}
diff --git a/app/scenarios/LabeledCheckbox.tsx b/app/scenarios/LabeledCheckbox.tsx
new file mode 100644
index 00000000..4f2147c5
--- /dev/null
+++ b/app/scenarios/LabeledCheckbox.tsx
@@ -0,0 +1,20 @@
+import { useId } from "react";
+import { Checkbox } from "~/components/ui/checkbox";
+
+export function LabeledCheckbox({
+  value,
+  onChange,
+  children,
+}: {
+  value: boolean;
+  onChange: (value: boolean) => void;
+  children: React.ReactNode;
+}) {
+  const id = useId();
+  return (
+    <div className="flex items-center space-x-2">
+      <Checkbox id={id} defaultChecked={value} onCheckedChange={onChange} />
+      <label htmlFor={id}>{children}</label>
+    </div>
+  );
+}
diff --git a/app/scenarios/LabeledRadioGroup.tsx b/app/scenarios/LabeledRadioGroup.tsx
new file mode 100644
index 00000000..e2946837
--- /dev/null
+++ b/app/scenarios/LabeledRadioGroup.tsx
@@ -0,0 +1,50 @@
+import { useId } from "react";
+import { Label } from "~/components/ui/label";
+import { RadioGroup, RadioGroupItem } from "~/components/ui/radio-group";
+import { FormItem } from "./FormItem";
+
+export function LabeledRadioGroupItem({
+  value,
+  children,
+  ...props // Forwards props like disabled to RadioGroupItem
+}: {
+  value: string;
+  children: React.ReactNode;
+}) {
+  const id = useId();
+  return (
+    <div className="flex items-center space-x-2">
+      <RadioGroupItem {...props} value={value} id={id} className="bg-inherit" />
+      <Label htmlFor={id}>{children}</Label>
+    </div>
+  );
+}
+
+export function LabeledRadioGroup<T extends string>({
+  value,
+  choices,
+  onChange,
+  label,
+}: {
+  value: T;
+  choices: [T, string][];
+  onChange: (value: T) => void;
+  label: string;
+}) {
+  const name = useId();
+  return (
+    <FormItem label={label} name={name}>
+      <RadioGroup
+        defaultValue={value}
+        onValueChange={(value) => onChange(value as T)}
+        className="pt-2"
+      >
+        {choices.map(([value, label]) => (
+          <LabeledRadioGroupItem value={value} key={value}>
+            {label}
+          </LabeledRadioGroupItem>
+        ))}
+      </RadioGroup>
+    </FormItem>
+  );
+}
diff --git a/app/scenarios/LinkToFile.tsx b/app/scenarios/LinkToFile.tsx
new file mode 100644
index 00000000..5d3fdf10
--- /dev/null
+++ b/app/scenarios/LinkToFile.tsx
@@ -0,0 +1,23 @@
+import { useState, useEffect, ReactNode } from "react";
+
+export function LinkToFile({
+  file,
+  children,
+}: {
+  file: File;
+  children: ReactNode;
+}) {
+  const [url, setUrl] = useState("#");
+
+  useEffect(() => {
+    const url = URL.createObjectURL(file);
+    setUrl(url);
+    return () => URL.revokeObjectURL(url);
+  }, [file]);
+
+  return (
+    <a href={url} className="underline" download={file.name}>
+      {children}
+    </a>
+  );
+}
diff --git a/app/scenarios/MoleculeSettings.tsx b/app/scenarios/MoleculeSettings.tsx
new file mode 100644
index 00000000..1b3a7750
--- /dev/null
+++ b/app/scenarios/MoleculeSettings.tsx
@@ -0,0 +1,88 @@
+import { StructureRepresentationType } from "ngl";
+import { useState } from "react";
+import { useTheme } from "remix-themes";
+import { SlidersHorizontal } from "lucide-react";
+import { FormItem } from "./FormItem";
+import { Input } from "~/components/ui/input";
+import {
+  Popover,
+  PopoverContent,
+  PopoverTrigger,
+} from "~/components/ui/popover";
+import { LabeledRadioGroup } from "./LabeledRadioGroup";
+
+export function MoleculeSettings({
+  surfaceCutoff,
+  setSurfaceCutoff,
+  neighourRadius,
+  setNeighourRadius,
+  renderSelectionAs,
+  onRenderSelectionAsChange,
+}: {
+  surfaceCutoff: number;
+  setSurfaceCutoff: (cutoff: number) => void;
+  neighourRadius: number;
+  setNeighourRadius: (radius: number) => void;
+  renderSelectionAs: StructureRepresentationType;
+  onRenderSelectionAsChange: (value: StructureRepresentationType) => void;
+}) {
+  const [cutoff, setcutoff] = useState(surfaceCutoff);
+  const [radius, setradius] = useState(neighourRadius);
+  const [theme] = useTheme();
+  const style = { colorScheme: theme === "dark" ? "dark" : "light" };
+
+  function onOpenChange(open: boolean) {
+    if (!open) {
+      if (cutoff !== surfaceCutoff) {
+        setSurfaceCutoff(cutoff);
+      }
+      if (radius !== neighourRadius) {
+        setNeighourRadius(radius);
+      }
+    }
+  }
+
+  return (
+    <Popover onOpenChange={onOpenChange}>
+      <PopoverTrigger>
+        <SlidersHorizontal />
+      </PopoverTrigger>
+      <PopoverContent>
+        <FormItem name="surface-cutoff" label="Surface cutoff">
+          <Input
+            type="number"
+            step="0.01"
+            min="0.0"
+            max="10"
+            value={cutoff}
+            style={style}
+            onChange={(e) => setcutoff(Number(e.target.value))}
+          />
+        </FormItem>
+        <FormItem name="neighbour-radius" label="Neighbour radius">
+          <Input
+            type="number"
+            step="0.1"
+            min="0.0"
+            max="1000"
+            value={radius}
+            style={style}
+            onChange={(e) => setradius(Number(e.target.value))}
+          />
+        </FormItem>
+        <LabeledRadioGroup
+          label="Render selection as"
+          value={renderSelectionAs}
+          choices={[
+            ["spacefill", "Spacefill"],
+            ["ball+stick", "Ball+stick"],
+            ["licorice", "Licorice"],
+            ["surface", "Surface"],
+          ]}
+          onChange={onRenderSelectionAsChange}
+        />
+        <span>(Close popover to commit changes)</span>
+      </PopoverContent>
+    </Popover>
+  );
+}
diff --git a/app/scenarios/MoleculeSubForm.client.tsx b/app/scenarios/MoleculeSubForm.client.tsx
index f0554fbe..5a740ccd 100644
--- a/app/scenarios/MoleculeSubForm.client.tsx
+++ b/app/scenarios/MoleculeSubForm.client.tsx
@@ -1,16 +1,20 @@
-import { Structure, autoLoad } from "ngl";
-import { useState, useEffect, ReactNode, useRef } from "react";
-
+import { Structure, StructureRepresentationType, autoLoad } from "ngl";
+import { useState, useEffect, ReactNode } from "react";
 import { useTheme } from "remix-themes";
 
 import { FormDescription } from "./FormDescription";
 import { FormItem } from "./FormItem";
 import { ChainSelect } from "./ChainSelect";
-import { ResiduesSelect } from "./ResiduesSelect";
+import { ChainRadioGroup } from "./ChainRadioGroup";
+import {
+  ResiduesSelect,
+  ResidueSelection,
+  ActPass,
+  PickIn3D,
+  CopyButton,
+} from "./ResiduesSelect";
 import { Residue, chainsFromStructure } from "./molecule.client";
-import { Viewer } from "./Viewer.client";
-
-import { Checkbox } from "~/components/ui/checkbox";
+import { SimpleViewer, Viewer } from "./Viewer.client";
 import { Input } from "~/components/ui/input";
 import { Label } from "~/components/ui/label";
 import {
@@ -19,22 +23,29 @@ import {
   calclulateRestraints,
   jsonSafeFile,
   passiveFromActive,
+  calculateAccessibility,
 } from "./restraints";
+import {
+  RestraintsFlavour,
+  RestraintsFlavourPicker,
+} from "./RestraintsFlavourPicker";
+import { LabeledCheckbox } from "./LabeledCheckbox";
+import { ShowSurfaceBuriedToggles } from "./ShowSurfaceBuriedToggles";
+import { HiddenFileInput } from "./HiddenFileInput";
+import { LinkToFile } from "./LinkToFile";
+import { MoleculeSettings } from "./MoleculeSettings";
+import { Spinner } from "~/components/ui/spinner";
+import { Button } from "~/components/ui/button";
+import { RefreshCw } from "lucide-react";
 
 export type ActPassSelection = {
   active: number[];
   passive: number[];
+  neighbours: number[];
   chain: string;
   bodyRestraints: string;
 };
 
-function filterOutBuriedResidues(
-  residues: number[],
-  surfaceResidues: number[],
-) {
-  return residues.filter((resno) => surfaceResidues.includes(resno));
-}
-
 export function MoleculeSubFormWrapper({
   legend,
   description,
@@ -96,7 +107,7 @@ export function UserStructure({
   const myname = name + "-user";
   return (
     <>
-      <FormItem name={name} label="Structure">
+      <FormItem name={myname} label="Structure">
         <Input
           type="file"
           id={myname}
@@ -106,20 +117,16 @@ export function UserStructure({
           onChange={onFileChange}
         />
         <div className="h-[500px] w-full">
-          {file && (
-            <Viewer
-              structure={file}
-              chain={""}
-              active={[]}
-              passive={[]}
-              surface={[]}
-            />
-          )}
+          {file && <SimpleViewer structure={file} />}
         </div>
       </FormItem>
       <FormItem name={`${name}-chain`} label="Chain">
         {file ? (
-          <ChainSelect chains={chains} onSelect={onChainSelect} selected="" />
+          <ChainRadioGroup
+            chains={chains}
+            onSelect={onChainSelect}
+            selected=""
+          />
         ) : (
           <p>Load a structure first</p>
         )}
@@ -128,22 +135,6 @@ export function UserStructure({
   );
 }
 
-function LinkToFile({ file, children }: { file: File; children: ReactNode }) {
-  const [url, setUrl] = useState("#");
-
-  useEffect(() => {
-    const url = URL.createObjectURL(file);
-    setUrl(url);
-    return () => URL.revokeObjectURL(url);
-  }, [file]);
-
-  return (
-    <a href={url} className="underline" download={file.name}>
-      {children}
-    </a>
-  );
-}
-
 export interface Molecule {
   userFile: File;
   userChains: string[];
@@ -158,24 +149,44 @@ export interface Molecule {
 export function ProcessedStructure({
   molecule,
   bodyRestraints,
+  onChainChange,
+  onRefreshStructure,
 }: {
   molecule: Molecule;
   bodyRestraints: string;
+  onChainChange: (chain: string) => void;
+  onRefreshStructure: () => void;
 }) {
   const [theme] = useTheme();
   const style = { colorScheme: theme === "dark" ? "dark" : "light" };
-  // TODO allow another pdb file to be chosen or a different chain to be selected
   return (
     <>
       <div>
-        <div>
+        <div className="flex items-center">
           User uploaded structure:{" "}
           <LinkToFile file={molecule.userFile}>
             {molecule.userFile.name}
           </LinkToFile>
+          <Button
+            onClick={(e) => {
+              e.preventDefault();
+              onRefreshStructure();
+            }}
+            title="Upload another structure"
+            variant="ghost"
+            size="icon"
+          >
+            <RefreshCw />
+          </Button>
         </div>
         <div>
-          Selected chain <b>{molecule.userSelectedChain}</b> has been filtered{" "}
+          Selected chain{" "}
+          <ChainSelect
+            chains={molecule.userChains}
+            onSelect={onChainChange}
+            selected={molecule.userSelectedChain}
+          ></ChainSelect>{" "}
+          has been filtered{" "}
           {molecule.userSelectedChain !== molecule.targetChain && (
             <span>
               and renamed to <b>{molecule.targetChain}</b>
@@ -202,35 +213,96 @@ export function ProcessedStructure({
   );
 }
 
-export function HiddenFileInput({ name, file }: { name: string; file: File }) {
-  const ref = useRef<HTMLInputElement>(null);
+async function computeNeighbours({
+  structure,
+  chain,
+  surface,
+  active,
+  passive,
+  restraintsFlavour,
+  radius,
+}: {
+  structure: string;
+  chain: string;
+  surface: number[];
+  active: number[];
+  passive: number[];
+  restraintsFlavour: RestraintsFlavour;
+  radius: number;
+}): Promise<number[]> {
+  if (
+    !restraintsFlavour.activeNeighbours &&
+    !restraintsFlavour.passiveNeighbours
+  ) {
+    return [];
+  }
+  let derivedActive: number[] = [];
+  if (restraintsFlavour.activeNeighbours) {
+    derivedActive = active;
+  }
+  if (restraintsFlavour.passiveNeighbours) {
+    derivedActive = derivedActive.concat(passive);
+  }
+  return passiveFromActive(structure, chain, derivedActive, surface, radius);
+}
 
-  useEffect(() => {
-    if (ref.current) {
-      const dataTransfer = new DataTransfer();
-      dataTransfer.items.add(file);
-      ref.current.files = dataTransfer.files;
+function toggleResidue(
+  resno: number,
+  pick: ActPass,
+  current: ActPassSelection,
+) {
+  const newSelection = {
+    act: current.active,
+    pass: current.passive,
+  };
+  if (pick === "act") {
+    if (newSelection.act.includes(resno)) {
+      newSelection.act = newSelection.act.filter((r) => r !== resno);
+    } else {
+      newSelection.act = [...newSelection.act, resno];
+      newSelection.pass = current.passive.filter(
+        (r) => !newSelection.act.includes(r),
+      );
     }
-  }, [file]);
-
-  return <input ref={ref} type="file" name={name} className="hidden" />;
+  } else {
+    if (newSelection.pass.includes(resno)) {
+      newSelection.pass = newSelection.pass.filter((r) => r !== resno);
+    } else {
+      newSelection.pass = [...newSelection.pass, resno];
+      newSelection.act = current.active.filter(
+        (r) => !newSelection.pass.includes(r),
+      );
+    }
+  }
+  return newSelection;
 }
 
 export function ResiduesSubForm({
   molecule,
   actpass,
+  restraintsFlavour,
   onActPassChange,
-  label = "Active residues",
+  disabled,
   children,
+  setSurfaceResidues,
+  label = "Residues",
 }: {
   molecule: Molecule;
   actpass: ActPassSelection;
-  onActPassChange: (actpass: ActPassSelection) => void;
+  restraintsFlavour: RestraintsFlavour;
+  onActPassChange?: (actpass: ActPassSelection) => void;
   label?: string;
+  disabled: boolean;
+  setSurfaceResidues: (surfaceResidues: number[]) => void;
   children?: ReactNode;
 }) {
-  const [showPassive, setShowPassive] = useState(false);
+  const [showNeighbours, setShowNeigbours] = useState(false);
+  const [surfaceCutoff, setSurfaceCutoff] = useState(0.15);
+  const [neighourRadius, setNeighourRadius] = useState(6.5);
   const [showSurface, setShowSurface] = useState(false);
+  const [showBuried, setShowBuried] = useState(false);
+  const [renderSelectionAs, setRenderSelectionAs] =
+    useState<StructureRepresentationType>("surface");
   // gzipping and base64 encoding file can be slow, so we cache it
   // for example 8qg1 of 1.7Mb took 208ms
   const [safeFile, setSafeFile] = useState<string | undefined>(undefined);
@@ -240,6 +312,8 @@ export function ResiduesSubForm({
   const [hoveredFrom3DResidue, setHoveredFrom3DResidue] = useState<
     number | undefined
   >();
+  const [picker3D, setPicker3D] = useState<ActPass>("act");
+  const [busy, setBusy] = useState(false);
 
   useEffect(() => {
     const fetchSafeFile = async () => {
@@ -249,60 +323,113 @@ export function ResiduesSubForm({
     fetchSafeFile();
   }, [molecule.file]);
 
-  async function handleActiveResiduesChange(activeResidues: number[]) {
-    if (!molecule) {
+  useEffect(() => {
+    setShowNeigbours(false);
+    if (restraintsFlavour.kind === "pass") {
+      setPicker3D("pass");
+    }
+    if (["act", "actpass"].includes(restraintsFlavour.kind)) {
+      setPicker3D("act");
+    }
+  }, [restraintsFlavour, setPicker3D, setShowNeigbours]);
+
+  async function handle2DResidueChange(newSelection: ResidueSelection) {
+    if (!onActPassChange || !safeFile) {
       return;
     }
-    const activeSelection = filterOutBuriedResidues(
-      activeResidues,
-      molecule.surfaceResidues,
-    );
+    setBusy(true);
     try {
-      const structure =
-        safeFile === undefined ? await jsonSafeFile(molecule.file) : safeFile;
-      const passiveResidues = await passiveFromActive(
-        structure,
-        molecule.targetChain,
-        activeSelection,
-        molecule.surfaceResidues,
-      );
-      onActPassChange({
-        active: activeResidues,
-        passive: passiveResidues,
+      const neighbours = await computeNeighbours({
+        structure: safeFile,
         chain: molecule.targetChain,
-        bodyRestraints: actpass.bodyRestraints,
+        surface: molecule.surfaceResidues,
+        active: newSelection.act,
+        passive: newSelection.pass,
+        restraintsFlavour,
+        radius: neighourRadius,
       });
-    } catch (error) {
       onActPassChange({
-        active: activeResidues,
-        passive: [],
+        active: newSelection.act,
+        passive: newSelection.pass,
+        neighbours,
         chain: molecule.targetChain,
         bodyRestraints: actpass.bodyRestraints,
       });
-      console.log(error);
-      // TODO show error to user
+    } finally {
+      setBusy(false);
     }
   }
 
-  function onActiveResiduePick(chain: string, resno: number) {
+  function handle3DResiduePick(chain: string, resno: number) {
     if (
       molecule.targetChain !== chain ||
       !molecule.surfaceResidues.includes(resno)
     ) {
       return;
     }
-    const activeResidues = actpass.active;
-    const index = activeResidues.indexOf(resno);
-    if (index === -1) {
-      handleActiveResiduesChange([...activeResidues, resno]);
+    const newSelection = toggleResidue(resno, picker3D, actpass);
+    handle2DResidueChange(newSelection);
+  }
+
+  async function onNeighourRadiusChange(radius: number) {
+    if (!onActPassChange || !safeFile) {
+      return;
+    }
+    setBusy(true);
+    try {
+      const neighbours = await computeNeighbours({
+        structure: safeFile,
+        chain: molecule.targetChain,
+        surface: molecule.surfaceResidues,
+        active: actpass.active,
+        passive: actpass.passive,
+        restraintsFlavour,
+        radius: neighourRadius,
+      });
+      onActPassChange({
+        ...actpass,
+        neighbours,
+      });
+      setNeighourRadius(radius);
+    } finally {
+      setBusy(false);
+    }
+  }
+
+  async function onSurfaceCutoffChange(cutoff: number) {
+    if (!safeFile) {
+      return;
+    }
+    setBusy(true);
+    try {
+      const surfaceResidues = await calculateAccessibility(safeFile, cutoff);
+      setSurfaceResidues(surfaceResidues[0][molecule.targetChain] || []);
+    } finally {
+      setBusy(false);
+    }
+    setSurfaceCutoff(cutoff);
+  }
+
+  function onRenderSelectionAsChange(value: StructureRepresentationType) {
+    setRenderSelectionAs(value);
+    if (value === "surface") {
+      setShowBuried(false);
+      setShowSurface(true);
     } else {
-      handleActiveResiduesChange([
-        ...activeResidues.slice(0, index),
-        ...activeResidues.slice(index + 1),
-      ]);
+      setShowSurface(false);
+      setShowBuried(false);
     }
   }
 
+  let surfaceOrBuriedResidues: number[] = [];
+  if (showSurface) {
+    surfaceOrBuriedResidues = molecule.surfaceResidues;
+  } else if (showBuried) {
+    surfaceOrBuriedResidues = molecule.residues
+      .filter((residue) => !molecule.surfaceResidues.includes(residue.resno))
+      .map((residue) => residue.resno);
+  }
+
   return (
     <>
       <div className="h-[500px] w-full">
@@ -310,38 +437,81 @@ export function ResiduesSubForm({
           structure={molecule.file}
           chain={molecule.targetChain}
           active={actpass.active}
-          passive={showPassive ? actpass.passive : []}
-          surface={showSurface ? molecule.surfaceResidues : []}
-          activePickable
-          onActivePick={onActiveResiduePick}
+          passive={actpass.passive}
+          renderSelectionAs={renderSelectionAs}
+          surface={surfaceOrBuriedResidues}
+          neighbours={showNeighbours ? actpass.neighbours : []}
+          onPick={
+            restraintsFlavour.kind === "surf" ? undefined : handle3DResiduePick
+          }
           higlightResidue={hoveredFrom2DResidue}
           onHover={(_, residue) => setHoveredFrom3DResidue(residue)}
+          onMouseLeave={() => setHoveredFrom3DResidue(undefined)}
         />
       </div>
       {children}
       <Label>{label}</Label>
       <ResiduesSelect
-        options={molecule.residues || []}
-        selected={actpass.active}
-        onChange={handleActiveResiduesChange}
-        surface={molecule.surfaceResidues}
+        options={molecule.residues}
+        onChange={handle2DResidueChange}
+        disabledPassive={disabled || restraintsFlavour.kind === "act"}
+        disabledActive={disabled}
+        showActive={["act", "actpass"].includes(restraintsFlavour.kind)}
+        showPassive={["pass", "actpass", "surf"].includes(
+          restraintsFlavour.kind,
+        )}
+        showNeighbours={showNeighbours}
+        selected={{
+          act: actpass.active,
+          pass: actpass.passive,
+          neighbours: actpass.neighbours,
+        }}
         onHover={setHoveredFrom2DResidue}
         highlight={hoveredFrom3DResidue}
       />
-      <div className="flex items-center space-x-2">
-        <Checkbox
-          id="showpassive"
-          defaultChecked={showPassive}
-          onCheckedChange={() => setShowPassive(!showPassive)}
-        />
-        <label htmlFor="showpassive">Show computed passive restraints</label>
-        <Checkbox
-          id="showsurface"
-          defaultChecked={showSurface}
-          onCheckedChange={() => setShowSurface(!showSurface)}
-        />
-        <label htmlFor="showsurface">Show surface residues</label>
-        {/* TODO show none/surface/buried radio group */}
+      <div className="">
+        {(restraintsFlavour.activeNeighbours ||
+          restraintsFlavour.passiveNeighbours) &&
+          restraintsFlavour.kind !== "surf" && (
+            <LabeledCheckbox value={showNeighbours} onChange={setShowNeigbours}>
+              Show computed passive neighbours
+            </LabeledCheckbox>
+          )}
+        {showNeighbours && (
+          <div className="flex items-center gap-1">
+            <Input
+              readOnly
+              value={actpass.neighbours.join(",")}
+              className="w-32 p-1"
+            />
+            <CopyButton content={actpass.neighbours.join(",")} />
+          </div>
+        )}
+        {restraintsFlavour.kind === "actpass" && (
+          <PickIn3D value={picker3D} onChange={setPicker3D} />
+        )}
+        <div className="flex flex-row gap-4 py-2">
+          {restraintsFlavour.kind !== "surf" &&
+            renderSelectionAs !== "surface" && (
+              <ShowSurfaceBuriedToggles
+                surface={showSurface}
+                setSurface={setShowSurface}
+                buried={showBuried}
+                setBuried={setShowBuried}
+              />
+            )}
+        </div>
+        <div className="flex gap-2">
+          <MoleculeSettings
+            surfaceCutoff={surfaceCutoff}
+            setSurfaceCutoff={onSurfaceCutoffChange}
+            neighourRadius={neighourRadius}
+            setNeighourRadius={onNeighourRadiusChange}
+            renderSelectionAs={renderSelectionAs}
+            onRenderSelectionAsChange={onRenderSelectionAsChange}
+          />
+          <Spinner title="Performing computation on server" show={busy} />
+        </div>
       </div>
     </>
   );
@@ -368,6 +538,68 @@ export function RestraintsErrorsReport({
   );
 }
 
+function ResiduesSubFormWrapper({
+  molecule,
+  actpass,
+  onActPassChange,
+  targetChain,
+  setSurfaceResidues,
+}: {
+  molecule: Molecule;
+  actpass: ActPassSelection;
+  onActPassChange: (actpass: ActPassSelection) => void;
+  targetChain: string;
+  setSurfaceResidues: (surfaceResidues: number[]) => void;
+}) {
+  const [restraintsFlavour, setrestraintsFlavour] = useState<RestraintsFlavour>(
+    {
+      kind: "act",
+      activeNeighbours: true,
+      passiveNeighbours: false,
+    },
+  );
+
+  function onRestraintsFlavourChange(restraintsFlavour: RestraintsFlavour) {
+    setrestraintsFlavour(restraintsFlavour);
+    if (restraintsFlavour.kind === "surf") {
+      onActPassChange({
+        active: [],
+        passive: molecule.surfaceResidues,
+        neighbours: [],
+        chain: targetChain,
+        bodyRestraints: actpass.bodyRestraints,
+      });
+    } else {
+      onActPassChange({
+        active: [],
+        passive: [],
+        neighbours: [],
+        chain: targetChain,
+        bodyRestraints: actpass.bodyRestraints,
+      });
+    }
+  }
+
+  const disabled = restraintsFlavour.kind === "surf";
+
+  return (
+    <>
+      <RestraintsFlavourPicker
+        value={restraintsFlavour}
+        onChange={onRestraintsFlavourChange}
+      />
+      <ResiduesSubForm
+        actpass={actpass}
+        molecule={molecule}
+        disabled={disabled}
+        onActPassChange={onActPassChange}
+        restraintsFlavour={restraintsFlavour}
+        setSurfaceResidues={setSurfaceResidues}
+      ></ResiduesSubForm>
+    </>
+  );
+}
+
 export function MoleculeSubForm({
   name,
   legend,
@@ -401,9 +633,11 @@ export function MoleculeSubForm({
       preprocessPipeline,
       accessibilityCutoff,
     );
-
     const structure: Structure = await autoLoad(restraints.file);
     const residues = chainsFromStructure(structure)[targetChain];
+    residues.forEach((residue) => {
+      residue.surface = restraints.surfaceResidues.includes(residue.resno);
+    });
     const newMolecule: Molecule = {
       userFile: file,
       userChains: chains,
@@ -420,12 +654,23 @@ export function MoleculeSubForm({
     const newSelection = {
       active: [],
       passive: [],
+      neighbours: [],
       chain: targetChain,
       bodyRestraints: restraints.bodyRestraints,
     };
     onActPassChange(newSelection);
   }
 
+  function setMoleculeSurfaceResidues(surfaceResidues: number[]) {
+    if (molecule) {
+      const residues = molecule.residues.map((residue) => {
+        residue.surface = surfaceResidues.includes(residue.resno);
+        return residue;
+      });
+      setMolecule({ ...molecule, residues, surfaceResidues });
+    }
+  }
+
   return (
     <MoleculeSubFormWrapper legend={legend} description={description}>
       {molecule ? (
@@ -434,14 +679,24 @@ export function MoleculeSubForm({
           <ProcessedStructure
             molecule={molecule}
             bodyRestraints={actpass.bodyRestraints}
+            onChainChange={(chain) =>
+              onUserStructureAndChainSelect(
+                molecule.userFile,
+                chain,
+                molecule.userChains,
+              )
+            }
+            onRefreshStructure={() => setMolecule(undefined)}
           />
           {molecule.errors ? (
             <RestraintsErrorsReport errors={molecule.errors} />
           ) : (
-            <ResiduesSubForm
-              actpass={actpass}
+            <ResiduesSubFormWrapper
               molecule={molecule}
+              actpass={actpass}
               onActPassChange={onActPassChange}
+              targetChain={targetChain}
+              setSurfaceResidues={setMoleculeSurfaceResidues}
             />
           )}
         </>
diff --git a/app/scenarios/ResiduesSelect.tsx b/app/scenarios/ResiduesSelect.tsx
index 191359f9..b4c8e878 100644
--- a/app/scenarios/ResiduesSelect.tsx
+++ b/app/scenarios/ResiduesSelect.tsx
@@ -1,25 +1,48 @@
-import { ChangeEvent, useId, useState } from "react";
+import { ChangeEvent, useId, useMemo, useState } from "react";
 import { FormDescription } from "./FormDescription";
-import { Residue, SecondaryStructure } from "./molecule.client";
-import clsx from "clsx";
+import { Residue } from "./molecule.client";
 import { Button } from "~/components/ui/button";
 import { Input } from "~/components/ui/input";
 import { useTheme } from "remix-themes";
 import { cn } from "~/lib/utils";
+import { ToggleGroup, ToggleGroupItem } from "~/components/ui/toggle-group";
 
-const residueVariants: Record<SecondaryStructure, string> = {
-  sheet: "bg-amber-200 dark:bg-amber-700",
-  helix: "bg-red-200 dark:bg-red-900",
-  turn: "",
-  "": "",
+type Variant = "act" | "pass" | "highlight" | "";
+
+const residueVariants: Record<Variant, string> = {
+  act: "bg-green-100 dark:bg-green-700",
+  pass: "bg-yellow-100 dark:bg-yellow-700",
+  highlight: "bg-secondary dark:bg-secondary-foreground",
+  "": "bg-inherit dark:bg-inherit",
 };
 
+function CopyToClipBoardIcon() {
+  return (
+    <svg
+      width="14"
+      height="14"
+      viewBox="0 0 14 15"
+      fill="none"
+      xmlns="http://www.w3.org/2000/svg"
+    >
+      <path
+        fillRule="evenodd"
+        clipRule="evenodd"
+        d="M11.746.07A.5.5 0 0011.5.003h-6a.5.5 0 00-.5.5v2.5H.5a.5.5 0 00-.5.5v10a.5.5 0 00.5.5h8a.5.5 0 00.5-.5v-2.5h4.5a.5.5 0 00.5-.5v-8a.498.498 0 00-.15-.357L11.857.154a.506.506 0 00-.11-.085zM9 10.003h4v-7h-1.5a.5.5 0 01-.5-.5v-1.5H6v2h.5a.5.5 0 01.357.15L8.85 5.147c.093.09.15.217.15.357v4.5zm-8-6v9h7v-7H6.5a.5.5 0 01-.5-.5v-1.5H1z"
+        fill="currentColor"
+      ></path>
+    </svg>
+  );
+}
+
 function ImportResidues({
   selected,
   onChange,
+  disabled = false,
 }: {
   selected: number[];
   onChange: (selected: number[]) => void;
+  disabled?: boolean;
 }) {
   const sortedResidues = [...selected].sort((a, b) => a - b).join(",");
 
@@ -35,112 +58,214 @@ function ImportResidues({
     }
   }
   return (
-    <div className="flex items-center gap-2">
-      <Input readOnly value={sortedResidues} className="w-1/2 p-1" />
-      <Button variant="outline" size="sm" onClick={doImport}>
-        Import
-      </Button>
+    <div className="flex items-center gap-1">
+      <Input readOnly value={sortedResidues} className="w-32 p-1" />
+      <CopyButton content={sortedResidues} />
+      {!disabled && (
+        <Button variant="outline" size="sm" onClick={doImport}>
+          Import
+        </Button>
+      )}
     </div>
   );
 }
 
+export function CopyButton({ content }: { content: string }) {
+  return (
+    <Button
+      size="icon"
+      variant="ghost"
+      onClick={() => navigator.clipboard.writeText(content)}
+      title="Copy list of residues to clipboard"
+    >
+      <CopyToClipBoardIcon />
+    </Button>
+  );
+}
+
 function ResidueCheckbox({
   resno,
-  sec,
   seq,
+  showActive,
+  showPassive,
   highlight,
-  checked,
-  disabled,
+  activeChecked,
+  passiveChecked,
+  neighbourChecked,
+  activeDisabled,
+  passiveDisabled,
   onHover,
-  onChange,
+  onActiveChange,
+  onPassiveChange,
 }: {
   resno: number;
-  sec: SecondaryStructure;
   seq: string;
-  highlight: boolean;
-  checked: boolean;
-  disabled: boolean;
-  onHover: () => void;
-  onChange: (event: ChangeEvent<HTMLInputElement>) => void;
+  showActive: boolean;
+  showPassive: boolean;
+  highlight: boolean; // External component wants us to highlight this residue
+  activeChecked: boolean;
+  passiveChecked: boolean;
+  neighbourChecked: boolean;
+  activeDisabled: boolean;
+  passiveDisabled: boolean;
+  onHover: () => void; // We want external component to know we are hovering
+  onActiveChange: (event: ChangeEvent<HTMLInputElement>) => void;
+  onPassiveChange: (event: ChangeEvent<HTMLInputElement>) => void;
 }) {
   const id = useId();
   const [theme] = useTheme();
   const style = { colorScheme: theme === "dark" ? "dark" : "light" };
+  let htmlFor = id + "act";
+  if (showPassive && !showActive) {
+    htmlFor = id + "pass";
+  }
+
+  let variant: Variant = "";
+  if (passiveChecked || neighbourChecked) {
+    variant = "pass";
+  }
+  if (activeChecked) {
+    variant = "act";
+  }
+  if (highlight) {
+    variant = "highlight";
+  }
 
   return (
     <div
-      key={resno}
       className={cn(
         "inline-block w-4 text-center font-mono hover:bg-secondary hover:text-secondary-foreground",
-        {
-          "bg-secondary text-secondary-foreground": highlight,
-        },
+        residueVariants[variant],
       )}
-      title={disabled ? `${resno}, disabled due to not on surface` : `${resno}`}
+      title={resno.toString()}
       onMouseEnter={onHover}
     >
-      <label htmlFor={id} className={residueVariants[sec]}>
-        {seq}
-      </label>
-      <input
-        type="checkbox"
-        style={style}
-        value={resno}
-        disabled={disabled}
-        id={id}
-        checked={checked}
-        onChange={onChange}
-      />
+      <label htmlFor={htmlFor}>{seq}</label>
+      {showActive && (
+        <input
+          type="checkbox"
+          style={style}
+          value={resno}
+          disabled={activeDisabled}
+          id={id + "act"}
+          checked={activeChecked}
+          onChange={onActiveChange}
+        />
+      )}
+      {showPassive && (
+        <input
+          type="checkbox"
+          style={style}
+          value={resno}
+          disabled={passiveDisabled || activeChecked || neighbourChecked}
+          id={id + "pass"}
+          checked={passiveChecked || neighbourChecked}
+          onChange={onPassiveChange}
+        />
+      )}
     </div>
   );
 }
 
+export interface ResidueSelection {
+  act: number[];
+  pass: number[];
+}
+
+export interface ResidueNeighbourSelection extends ResidueSelection {
+  neighbours: number[];
+}
+
 export function ResiduesSelect({
   options,
   selected,
   onChange,
-  surface,
+  disabledPassive = false,
+  disabledActive = false,
+  showPassive = false,
+  showActive = false,
+  showNeighbours = false,
   onHover,
   highlight,
 }: {
   options: Residue[];
-  selected: number[];
-  onChange: (selected: number[]) => void;
-  surface: number[];
+  selected: ResidueNeighbourSelection;
+  onChange: (selected: ResidueSelection) => void;
+  disabledPassive?: boolean;
+  disabledActive?: boolean;
+  showPassive?: boolean;
+  showActive?: boolean;
+  showNeighbours?: boolean;
   onHover: (resno: number | undefined) => void;
   highlight: number | undefined;
 }) {
+  const surface = useMemo(
+    () => options.filter((r) => r.surface).map((r) => r.resno),
+    [options],
+  );
   const [lastChecked, setLastChecked] = useState<number | null>(null);
 
-  function handleChange(e: ChangeEvent<HTMLInputElement>, index: number) {
+  function handleChange(
+    e: ChangeEvent<HTMLInputElement>,
+    index: number,
+    actpass: ActPass,
+  ) {
     const residue = parseInt(e.target.value);
     const ne = e.nativeEvent as KeyboardEvent;
+    let newSelected: number[] = [];
     if (ne.shiftKey && lastChecked !== null) {
       const start = Math.min(lastChecked, index);
       const end = Math.max(lastChecked, index);
-      const newSelected = [...selected];
+      newSelected = [...selected[actpass]];
       for (let i = start; i <= end; i++) {
         const resno = options[i].resno;
         if (!newSelected.includes(resno) && surface.includes(resno)) {
           newSelected.push(resno);
         }
       }
-      onChange(newSelected);
     } else {
       if (e.target.checked) {
-        onChange([...selected, residue]);
+        newSelected = [...selected[actpass], residue];
       } else {
-        onChange(selected.filter((r) => r !== residue));
+        newSelected = selected[actpass].filter((r) => r !== residue);
       }
     }
+    if (actpass === "act") {
+      // Active should take precedence over passive.
+      // For example given passive is selected,
+      // then selecting same residue as active should remove it from passive.
+      const passiveWithoutAlsoActive = selected.pass.filter(
+        (r) => !newSelected.includes(r),
+      );
+      onChange({
+        act: newSelected,
+        pass: passiveWithoutAlsoActive,
+      });
+    } else {
+      onChange({
+        pass: newSelected,
+        act: selected.act,
+      });
+    }
+
     if (e.target.checked) {
       setLastChecked(index);
     }
   }
 
-  function onImport(selected: number[]) {
-    const filtered = selected.filter((r) => surface.includes(r));
-    onChange(filtered);
+  function onActiveImport(imported: number[]) {
+    const filtered = imported.filter((r) => surface.includes(r));
+    onChange({
+      act: filtered,
+      pass: selected.pass,
+    });
+  }
+  function onPassiveImport(imported: number[]) {
+    const filtered = imported.filter((r) => surface.includes(r));
+    onChange({
+      pass: filtered,
+      act: selected.act,
+    });
   }
 
   const chunkSize = 10;
@@ -156,9 +281,14 @@ export function ResiduesSelect({
 
     return resultArray;
   }, initialArray);
+
   return (
     <>
       <div className="flex flex-row flex-wrap">
+        <ResiduesHeader
+          showActive={showActive}
+          showPassive={showPassive || showNeighbours}
+        />
         {chunks.map((chunk, cindex) => (
           <div key={cindex}>
             <p
@@ -172,13 +302,26 @@ export function ResiduesSelect({
                 <ResidueCheckbox
                   key={r.resno}
                   resno={r.resno}
-                  sec={r.sec}
                   seq={r.seq}
                   highlight={highlight === r.resno}
-                  checked={selected.includes(r.resno)}
-                  disabled={!surface.includes(r.resno)}
+                  activeChecked={selected.act.includes(r.resno)}
+                  passiveChecked={selected.pass.includes(r.resno)}
+                  activeDisabled={
+                    disabledActive ? true : !surface.includes(r.resno)
+                  }
+                  passiveDisabled={
+                    disabledPassive ? true : !surface.includes(r.resno)
+                  }
                   onHover={() => onHover(r.resno)}
-                  onChange={(e) => handleChange(e, cindex * chunkSize + index)}
+                  onActiveChange={(e) =>
+                    handleChange(e, cindex * chunkSize + index, "act")
+                  }
+                  onPassiveChange={(e) =>
+                    handleChange(e, cindex * chunkSize + index, "pass")
+                  }
+                  showActive={showActive}
+                  showPassive={showPassive || showNeighbours}
+                  neighbourChecked={selected.neighbours.includes(r.resno)}
                 />
               ))}
             </div>
@@ -186,17 +329,97 @@ export function ResiduesSelect({
         ))}
       </div>
       <FormDescription>
-        <span className={clsx("p-1 font-mono", residueVariants["helix"])}>
-          Helix
-        </span>{" "}
-        <span className={clsx("p-1 font-mono", residueVariants["sheet"])}>
-          Sheet
-        </span>{" "}
         (Hold Shift to select a range of residues. Click residue in 3D viewer to
         select.)
       </FormDescription>
-      {/* TODO add buttons to select all, none, invert */}
-      <ImportResidues selected={selected} onChange={onImport} />
+      <div className="flex flex-row gap-2">
+        {showActive && (
+          <div>
+            Active
+            <ImportResidues
+              selected={selected.act}
+              onChange={onActiveImport}
+              disabled={disabledActive}
+            />
+          </div>
+        )}
+        {showPassive && (
+          <div>
+            Passive
+            <ImportResidues
+              selected={selected.pass}
+              onChange={onPassiveImport}
+              disabled={disabledPassive}
+            />
+          </div>
+        )}
+      </div>
     </>
   );
 }
+
+export type ActPass = "act" | "pass";
+
+export function PickIn3D({
+  value,
+  onChange,
+}: {
+  value: ActPass;
+  onChange: (value: ActPass) => void;
+}) {
+  return (
+    <div className="flex flex-row items-center gap-1">
+      <div>3D viewer picks</div>
+      <ToggleGroup type="single" defaultValue={value} onValueChange={onChange}>
+        <ToggleGroupItem
+          value="act"
+          className="data-[state=on]:bg-green-100"
+          aria-label="Picking in 3D viewer will select active"
+          title="Picking in 3D viewer will select active"
+        >
+          A
+        </ToggleGroupItem>
+        <ToggleGroupItem
+          value="pass"
+          className="data-[state=on]:bg-yellow-100"
+          aria-label="Picking in 3D will viwer select passive"
+          title="Picking in 3D will viwer select passive"
+        >
+          P
+        </ToggleGroupItem>
+      </ToggleGroup>
+    </div>
+  );
+}
+
+function ResiduesHeader({
+  showActive,
+  showPassive,
+}: {
+  showActive: boolean;
+  showPassive: boolean;
+}) {
+  return (
+    <div>
+      <p className="text-[0.5rem]">&nbsp;</p>
+      <div className="inline-block text-start font-mono">
+        <div title="Amino aced sequence">
+          {/* use non breaking whitespace to prevent layout shifts */}
+          &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
+        </div>
+        {showActive && <ResidueHeaderItem variant="act" label="Active" />}
+        {showPassive && <ResidueHeaderItem variant="pass" label="Passive" />}
+      </div>
+    </div>
+  );
+}
+
+function ResidueHeaderItem({
+  variant,
+  label,
+}: {
+  variant: Variant;
+  label: string;
+}) {
+  return <div className={cn("pr-1", residueVariants[variant])}>{label}</div>;
+}
diff --git a/app/scenarios/RestraintsFlavourPicker.tsx b/app/scenarios/RestraintsFlavourPicker.tsx
new file mode 100644
index 00000000..66c07f98
--- /dev/null
+++ b/app/scenarios/RestraintsFlavourPicker.tsx
@@ -0,0 +1,106 @@
+/*
+Kinds:
+
+1. Surface residues as passive
+2. Selected residues as passive
+3. Selected residues as active (default)
+4. Select active and passive set of residues
+
+For kind 2, 3 add checkbox add surface neighbours of selected residues as passive.
+For kind 4 would need 2 checkboxes to add neighbours of active selected residues and one for neigbours of passive.
+*/
+
+import { LabeledCheckbox } from "./LabeledCheckbox";
+import { LabeledRadioGroup } from "./LabeledRadioGroup";
+
+export type Kind = "surf" | "act" | "pass" | "actpass";
+
+export interface RestraintsFlavour {
+  kind: Kind;
+  activeNeighbours: boolean;
+  passiveNeighbours: boolean;
+}
+
+function KindRadioGroup({
+  value,
+  onChange,
+}: {
+  value: Kind;
+  onChange: (value: Kind) => void;
+}) {
+  return (
+    <LabeledRadioGroup
+      label="How would you like to select residues for restraints?"
+      value={value}
+      choices={[
+        ["surf", "Surface residues as passive"],
+        ["pass", "Selected residues as passive"],
+        ["act", "Selected residues as active"],
+        ["actpass", "Select active and passive set of residues"],
+      ]}
+      onChange={onChange}
+    />
+  );
+}
+
+export function RestraintsFlavourPicker({
+  value = { kind: "act", activeNeighbours: true, passiveNeighbours: false },
+  onChange,
+}: {
+  value: RestraintsFlavour;
+  onChange: (value: RestraintsFlavour) => void;
+}) {
+  function onKindChange(kind: Kind) {
+    if (kind === "act") {
+      onChange({ kind, activeNeighbours: true, passiveNeighbours: false });
+      return;
+    }
+    onChange({ kind, activeNeighbours: false, passiveNeighbours: false });
+  }
+
+  return (
+    <>
+      <KindRadioGroup value={value.kind} onChange={onKindChange} />
+      {value.kind === "act" && (
+        <LabeledCheckbox
+          value={value.activeNeighbours}
+          onChange={(activeNeighbours) =>
+            onChange({ ...value, activeNeighbours })
+          }
+        >
+          Add surface neighbours of selected residues as passive
+        </LabeledCheckbox>
+      )}
+      {value.kind === "pass" && (
+        <LabeledCheckbox
+          value={value.passiveNeighbours}
+          onChange={(passiveNeighbours) =>
+            onChange({ ...value, passiveNeighbours })
+          }
+        >
+          Add surface neighbours of selected residues as passive
+        </LabeledCheckbox>
+      )}
+      {value.kind === "actpass" && (
+        <>
+          <LabeledCheckbox
+            value={value.activeNeighbours}
+            onChange={(activeNeighbours) =>
+              onChange({ ...value, activeNeighbours })
+            }
+          >
+            Add surface neighbours of active selected residues
+          </LabeledCheckbox>
+          <LabeledCheckbox
+            value={value.passiveNeighbours}
+            onChange={(passiveNeighbours) =>
+              onChange({ ...value, passiveNeighbours })
+            }
+          >
+            Add surface neighbours of passive selected residues
+          </LabeledCheckbox>
+        </>
+      )}
+    </>
+  );
+}
diff --git a/app/scenarios/ShowSurfaceBuriedToggles.tsx b/app/scenarios/ShowSurfaceBuriedToggles.tsx
new file mode 100644
index 00000000..bfb9a49c
--- /dev/null
+++ b/app/scenarios/ShowSurfaceBuriedToggles.tsx
@@ -0,0 +1,44 @@
+import { useId } from "react";
+import { Label } from "~/components/ui/label";
+import { ToggleGroup, ToggleGroupItem } from "~/components/ui/toggle-group";
+
+export function ShowSurfaceBuriedToggles({
+  surface,
+  setSurface,
+  buried,
+  setBuried,
+}: {
+  surface: boolean;
+  setSurface: (show: boolean) => void;
+  buried: boolean;
+  setBuried: (show: boolean) => void;
+}) {
+  const id = useId();
+  let value: "" | "surface" | "buried" = "";
+  if (surface) {
+    value = "surface";
+  } else if (buried) {
+    value = "buried";
+  }
+
+  function onValueChange(value: string) {
+    setSurface(value === "surface");
+    setBuried(value === "buried");
+  }
+
+  return (
+    <div className="flex items-center space-x-2">
+      <Label htmlFor={id}>Show</Label>
+      <ToggleGroup
+        type="single"
+        value={value}
+        onValueChange={onValueChange}
+        id={id}
+        className="border"
+      >
+        <ToggleGroupItem value="surface">Surface</ToggleGroupItem>
+        <ToggleGroupItem value="buried">Buried</ToggleGroupItem>
+      </ToggleGroup>
+    </div>
+  );
+}
diff --git a/app/scenarios/Viewer.client.tsx b/app/scenarios/Viewer.client.tsx
index e4d9028c..f03d482a 100644
--- a/app/scenarios/Viewer.client.tsx
+++ b/app/scenarios/Viewer.client.tsx
@@ -9,8 +9,10 @@ import {
   useState,
   Component as ReactComponent,
   ErrorInfo,
+  useMemo,
 } from "react";
 import {
+  ColormakerRegistry,
   Component,
   PickingProxy,
   Stage,
@@ -46,33 +48,27 @@ function useStage() {
 export function NGLResidues({
   residues,
   color,
-  opacity,
+  opacity = 1.0,
   representation,
-  pickable = false,
-  onPick,
-  onHover,
 }: {
   residues: number[];
   color: string;
-  opacity: number;
+  opacity?: number;
   representation: StructureRepresentationType;
-  hovered?: number[];
-  pickable?: boolean;
-  onPick?: (chain: string, residue: number) => void;
-  onHover?: (chain: string, residue: number) => void;
 }) {
   const name = useId();
   const stage = useStage();
   const component = useComponent();
 
+  const selection = useMemo(() => {
+    const sortedResidues = [...residues].sort((a, b) => a - b);
+    return sortedResidues.length ? sortedResidues.join(", ") : "not all";
+  }, [residues]);
+
   useEffect(() => {
-    const repr = stage.getRepresentationsByName(name).first;
-    if (repr) {
-      repr.dispose();
-    }
     component.addRepresentation(representation, {
       name,
-      sele: "not all",
+      sele: selection,
       color,
       opacity,
     });
@@ -82,66 +78,16 @@ export function NGLResidues({
         repr.dispose();
       }
     };
+    // to not (re)create new representation when selection changes, keep it out of dep list
+    // eslint-disable-next-line react-hooks/exhaustive-deps
   }, [stage, component, color, opacity, name, representation]);
 
   useEffect(() => {
     const repr = stage.getRepresentationsByName(name).first;
     if (repr) {
-      const sortedResidues = [...residues].sort((a, b) => a - b);
-      const sel = sortedResidues.length ? sortedResidues.join(", ") : "not all";
-      repr.setSelection(sel);
+      repr.setSelection(selection);
     }
-  }, [residues, name, stage]);
-
-  const onClick = useCallback(
-    (pickinProxy: PickingProxy) => {
-      if (onPick && pickinProxy?.atom?.resno && pickinProxy?.atom?.chainname) {
-        onPick(pickinProxy.atom.chainname, pickinProxy.atom.resno);
-      }
-    },
-    [onPick],
-  );
-
-  useEffect(() => {
-    if (!onClick) {
-      return;
-    }
-    if (pickable) {
-      stage.signals.clicked.add(onClick);
-    } else {
-      stage.signals.clicked.remove(onClick);
-    }
-    return () => {
-      if (onClick) {
-        stage.signals.clicked.remove(onClick);
-      }
-    };
-  }, [stage, pickable, onClick]);
-
-  const onHoverCallback = useCallback(
-    (pickinProxy: PickingProxy) => {
-      if (onHover && pickinProxy?.atom?.resno && pickinProxy?.atom?.chainname) {
-        onHover(pickinProxy.atom.chainname, pickinProxy.atom.resno);
-      }
-    },
-    [onHover],
-  );
-
-  useEffect(() => {
-    if (!onHoverCallback) {
-      return;
-    }
-    if (pickable) {
-      stage.signals.hovered.add(onHoverCallback);
-    } else {
-      stage.signals.hovered.remove(onHoverCallback);
-    }
-    return () => {
-      if (onHoverCallback) {
-        stage.signals.hovered.remove(onHoverCallback);
-      }
-    };
-  }, [stage, pickable, onHoverCallback]);
+  }, [selection, name, stage]);
 
   return null;
 }
@@ -253,7 +199,17 @@ export function NGLComponent({
   );
 }
 
-export function NGLStage({ children }: { children: ReactNode }) {
+export function NGLStage({
+  onMouseLeave = () => {},
+  onPick,
+  onHover,
+  children,
+}: {
+  children: ReactNode;
+  onPick?: (chain: string, residue: number, componentName: string) => void;
+  onHover?: (chain: string, residue: number, componentName: string) => void;
+  onMouseLeave?: () => void;
+}) {
   const [stage, setStage] = useState<Stage>();
 
   const stageElementRef: RefCallback<HTMLElement> = useCallback((element) => {
@@ -272,9 +228,61 @@ export function NGLStage({ children }: { children: ReactNode }) {
     };
   }, [stage]);
 
-  //  TODO make height and width configurable
+  const onClick = useCallback(
+    (pickinProxy: PickingProxy) => {
+      if (onPick && pickinProxy?.atom?.resno && pickinProxy?.atom?.chainname) {
+        onPick(
+          pickinProxy.atom.chainname,
+          pickinProxy.atom.resno,
+          pickinProxy.component.name,
+        );
+      }
+    },
+    [onPick],
+  );
+
+  useEffect(() => {
+    if (!onClick || !stage) {
+      return;
+    }
+    stage.signals.clicked.add(onClick);
+    return () => {
+      if (onClick) {
+        stage.signals.clicked.remove(onClick);
+      }
+    };
+  }, [stage, onClick]);
+
+  const onHoverCallback = useCallback(
+    (pickinProxy: PickingProxy) => {
+      if (onHover && pickinProxy?.atom?.resno && pickinProxy?.atom?.chainname) {
+        onHover(
+          pickinProxy.atom.chainname,
+          pickinProxy.atom.resno,
+          pickinProxy.component.name,
+        );
+      }
+    },
+    [onHover],
+  );
+
+  useEffect(() => {
+    if (!onHoverCallback || !stage) {
+      return;
+    }
+    stage.signals.hovered.add(onHoverCallback);
+    return () => {
+      if (onHoverCallback) {
+        stage.signals.hovered.remove(onHoverCallback);
+      }
+    };
+  }, [stage, onHoverCallback]);
+
   return (
-    <div className="relative h-full w-full overflow-hidden">
+    <div
+      className="relative h-full w-full overflow-hidden"
+      onMouseLeave={onMouseLeave}
+    >
       <div ref={stageElementRef} className="h-full w-full "></div>
       {stage && (
         <>
@@ -329,71 +337,187 @@ class ErrorBoundary extends ReactComponent<
   }
 }
 
+/**
+ * Use single surface to display multiple colors of residue sets
+ */
+export function NGLSurface({
+  active = [],
+  passive = [],
+  neighbours = [],
+  highlight,
+  activeColor = "green",
+  passiveColor = "yellow",
+  neighboursColor = "orange",
+  highlightColor = "red",
+  defaultColor = "white",
+}: {
+  active: number[];
+  passive: number[];
+  neighbours: number[];
+  highlight?: number;
+  activeColor?: string;
+  passiveColor?: string;
+  defaultColor?: string;
+  highlightColor?: string;
+  neighboursColor?: string;
+}) {
+  const name = useId();
+
+  const schemeId = useMemo(() => {
+    const oldSchemeId = Object.keys(ColormakerRegistry.userSchemes).find(
+      (key) => key.endsWith(`|${name}`),
+    );
+    if (oldSchemeId) {
+      ColormakerRegistry.removeScheme(oldSchemeId);
+    }
+    return ColormakerRegistry.addSelectionScheme(
+      [
+        [highlightColor, `${highlight}` ?? "not all", undefined],
+        [activeColor, active.join(", "), undefined],
+        [passiveColor, passive.join(", "), undefined],
+        [neighboursColor, neighbours.join(", "), undefined],
+        [defaultColor, "*", undefined],
+      ],
+      name,
+    );
+  }, [
+    active,
+    activeColor,
+    defaultColor,
+    highlight,
+    highlightColor,
+    name,
+    neighbours,
+    neighboursColor,
+    passive,
+    passiveColor,
+  ]);
+
+  const stage = useStage();
+  const component = useComponent();
+
+  useEffect(() => {
+    component.addRepresentation("surface", {
+      name,
+      color: defaultColor,
+    });
+    return () => {
+      const repr = stage.getRepresentationsByName(name).first;
+      if (repr) {
+        repr.dispose();
+      }
+    };
+  }, [name, defaultColor, stage, component]);
+
+  useEffect(() => {
+    const repr = stage.getRepresentationsByName(name).first;
+    if (repr) {
+      repr.setColor(schemeId);
+    }
+  }, [schemeId, name, stage]);
+
+  return null;
+}
+
+export function SimpleViewer({ structure }: { structure: File }) {
+  return (
+    <ErrorBoundary>
+      <NGLStage>
+        <NGLComponent structure={structure} chain="" />
+      </NGLStage>
+    </ErrorBoundary>
+  );
+}
+
 export function Viewer({
   structure,
   chain,
   active,
   passive,
+  renderSelectionAs = "surface",
   surface,
-  activePickable,
-  onActivePick,
+  neighbours = [],
   higlightResidue,
+  onPick,
   onHover,
+  onMouseLeave = () => {},
 }: {
   structure: File;
   chain: string;
   active: number[];
   passive: number[];
   surface: number[];
-  activePickable?: boolean;
-  onActivePick?: (chain: string, residue: number) => void;
+  renderSelectionAs?: StructureRepresentationType;
+  neighbours?: number[];
   higlightResidue?: number | undefined;
+  onPick?: (chain: string, residue: number) => void;
   onHover?: (chain: string, residue: number) => void;
+  onMouseLeave?: () => void;
 }) {
   const [theme] = useTheme();
   const isDark = theme === "dark";
-  const activeColor = isDark ? "yellow" : "green";
-  const passiveColor = isDark ? "green" : "yellow";
-  const opacity = isDark ? 0.7 : 0.3;
-  return (
-    <ErrorBoundary>
-      <NGLStage>
-        <NGLComponent structure={structure} chain={chain}>
-          {higlightResidue && (
-            <NGLResidues
-              residues={[higlightResidue]}
-              color={activeColor}
-              opacity={1.0}
-              representation="spacefill"
-            />
-          )}
+  const activeColor = isDark ? "green" : "lime";
+  const passiveColor = isDark ? "orange" : "yellow";
+  const opacity = 0.5;
+
+  let representations = <></>;
+  if (renderSelectionAs === "surface") {
+    representations = (
+      <NGLSurface
+        active={active}
+        passive={passive}
+        neighbours={neighbours}
+        highlight={higlightResidue}
+        activeColor={activeColor}
+        passiveColor={passiveColor}
+        neighboursColor={passiveColor}
+        defaultColor={"white"}
+      />
+    );
+  } else {
+    representations = (
+      <>
+        {higlightResidue && (
           <NGLResidues
-            residues={active}
+            residues={[higlightResidue]}
             color={activeColor}
             opacity={1.0}
-            representation="ball+stick"
-            pickable={activePickable}
-            onPick={onActivePick}
-            onHover={onHover}
-          />
-          <NGLResidues
-            residues={active}
-            color={activeColor}
-            opacity={opacity}
-            representation="spacefill"
-          />
-          <NGLResidues
-            residues={passive}
-            color={passiveColor}
-            opacity={opacity}
-            representation="spacefill"
-          />
-          <NGLResidues
-            residues={surface}
-            color="orange"
-            opacity={isDark ? 0.5 : 0.1}
-            representation="spacefill"
+            representation={renderSelectionAs}
           />
+        )}
+        <NGLResidues
+          residues={active}
+          color={activeColor}
+          opacity={opacity}
+          representation={renderSelectionAs}
+        />
+        <NGLResidues
+          residues={passive}
+          color={passiveColor}
+          opacity={opacity}
+          representation={renderSelectionAs}
+        />
+        <NGLResidues
+          residues={neighbours}
+          color={passiveColor}
+          opacity={opacity}
+          representation={renderSelectionAs}
+        />
+        <NGLResidues
+          residues={surface}
+          color={"white"}
+          opacity={opacity}
+          representation={renderSelectionAs}
+        />
+      </>
+    );
+  }
+
+  return (
+    <ErrorBoundary>
+      <NGLStage onMouseLeave={onMouseLeave} onHover={onHover} onPick={onPick}>
+        <NGLComponent structure={structure} chain={chain}>
+          {representations}
         </NGLComponent>
       </NGLStage>
     </ErrorBoundary>
diff --git a/app/scenarios/molecule.client.ts b/app/scenarios/molecule.client.ts
index 0a9daa49..5a30742a 100644
--- a/app/scenarios/molecule.client.ts
+++ b/app/scenarios/molecule.client.ts
@@ -1,10 +1,10 @@
 import { Structure, autoLoad } from "ngl";
-import ResidueProxy from "ngl/dist/declarations/proxy/residue-proxy";
 
 export interface Residue {
   resno: number;
   seq: string;
-  sec: SecondaryStructure;
+  // residues which are not a amino acids, rna or dna do not have a single letter code representation
+  // TODO handle non amino acids mrna or dna
   surface?: boolean;
 }
 export type Chains = Record<string, Residue[]>;
@@ -15,23 +15,6 @@ export interface Molecule {
   originalFile: File; // File not passed through the pdbtools preprocess pipeline
 }
 
-export type SecondaryStructure = "sheet" | "helix" | "turn" | "";
-
-function secondaryStructureOfResidue(
-  residue: ResidueProxy,
-): SecondaryStructure {
-  if (residue.isSheet()) {
-    return "sheet";
-  }
-  if (residue.isHelix()) {
-    return "helix";
-  }
-  if (residue.isTurn()) {
-    return "turn";
-  }
-  return "";
-}
-
 export function chainsFromStructure(structure: Structure) {
   const chains: Chains = {};
   structure.eachChain((c) => {
@@ -41,7 +24,6 @@ export function chainsFromStructure(structure: Structure) {
       residues.push({
         resno: r.resno,
         seq: r.getResname1(),
-        sec: secondaryStructureOfResidue(r),
       });
     });
     // Same chain can be before+after TER line
diff --git a/app/scenarios/restraints.ts b/app/scenarios/restraints.ts
index 726b209f..a43caa3e 100644
--- a/app/scenarios/restraints.ts
+++ b/app/scenarios/restraints.ts
@@ -20,8 +20,8 @@ export async function generateAmbiguousRestraintsFile(
     body: {
       active1: selection1.active,
       active2: selection2.active,
-      passive1: selection1.passive,
-      passive2: selection2.passive,
+      passive1: [...selection1.passive, ...selection1.neighbours],
+      passive2: [...selection2.passive, ...selection2.neighbours],
       segid1: selection1.chain,
       segid2: selection2.chain,
     },
@@ -59,7 +59,7 @@ export async function passiveFromActive(
   chain: string,
   activeResidues: number[],
   surface: number[],
-  // TODO make cutoff configurable by user
+  radius: number,
 ) {
   /*
   On CLI
@@ -70,6 +70,7 @@ export async function passiveFromActive(
     chain,
     active: activeResidues,
     surface,
+    radius,
   };
   const { data, error } = await client.POST("/passive_from_active", {
     body,
@@ -96,9 +97,9 @@ function flattenErrorResponses(response: HTTPValidationError): string {
   throw new Error("Could not flatten error response");
 }
 
-async function calculateAccessibility(
+export async function calculateAccessibility(
   structure: string,
-  cutoff = 0.15, // TODO make configurable by user
+  cutoff = 0.15,
 ): Promise<[Record<string, number[]>, undefined | string]> {
   const body = {
     structure,
diff --git a/deploy/Dockerfile.bartenderhaddock3 b/deploy/Dockerfile.bartenderhaddock3
index ad468f34..cea56d41 100644
--- a/deploy/Dockerfile.bartenderhaddock3
+++ b/deploy/Dockerfile.bartenderhaddock3
@@ -26,7 +26,7 @@ RUN apt-get update && \
 
 # haddock3 ============================================================================================================
 WORKDIR /opt/haddock3
-RUN git clone --recursive https://github.com/${HADDOCK3_GHORG}/haddock3.git . && git checkout ${HADDOCK3_VERSION}
+RUN echo cachebust=1 && git clone --recursive https://github.com/${HADDOCK3_GHORG}/haddock3.git . && git checkout ${HADDOCK3_VERSION}
 WORKDIR /opt/haddock3/src/fcc/src
 RUN make
 WORKDIR /opt/haddock3/src/fast-rmsdmatrix/src
diff --git a/docs/scenarios.md b/docs/scenarios.md
index 7c18fe42..a477cf74 100644
--- a/docs/scenarios.md
+++ b/docs/scenarios.md
@@ -10,11 +10,11 @@
 6. Compute bodies contraints of chain
 7. Parse chains/residues from preprocessed file
 8. Uses restraints calculate_accessibility endpoint to get surface residues
-9. Show processed pdb file in ngl
-10. Select an active redidue
-11. Uses restraints passive_from_active endpoint to get passive residues
-12. Repeat steps 7-8 until satisfied
-13. Steps 1-9 for second pdb file
+9. Pick flavour of residue selection for restraints.
+10. Show processed pdb file in ngl or sequence and comma separated list.
+11. Select an active and/or passive redidues
+12. Uses restraints passive_from_active endpoint to get passive residues when requested
+13. Steps 1-12 for second pdb file
 14. Uses actpass_to_ambig endpoint to generate ambig tbl file
 15. Concatenate body contraints of both chains and if not empty use as unambig tbl file
 16. Create archive with workflow, processed pdb files and tbl files
diff --git a/docs/testing.md b/docs/testing.md
index 63d2b23a..355e4356 100644
--- a/docs/testing.md
+++ b/docs/testing.md
@@ -31,3 +31,11 @@ npx playwright test --project webkit
 ```
 
 Playwright can not be run when you are inside a devcontainer. You need to run it on your host machine.
+
+## Component testing and development
+
+Use [Storybook](https://storybook.js.org) to develop and test components in isolation.
+
+```sh
+npm run storybook
+```
diff --git a/package-lock.json b/package-lock.json
index 5637e3d0..ccabb224 100644
--- a/package-lock.json
+++ b/package-lock.json
@@ -16,9 +16,12 @@
         "@radix-ui/react-dropdown-menu": "^2.0.6",
         "@radix-ui/react-label": "^2.0.2",
         "@radix-ui/react-navigation-menu": "^1.1.4",
+        "@radix-ui/react-popover": "^1.0.7",
         "@radix-ui/react-radio-group": "^1.1.3",
         "@radix-ui/react-select": "^2.0.0",
         "@radix-ui/react-slot": "^1.0.2",
+        "@radix-ui/react-toggle": "^1.0.3",
+        "@radix-ui/react-toggle-group": "^1.0.4",
         "@radix-ui/react-tooltip": "^1.0.7",
         "@remix-run/css-bundle": "^2.5.1",
         "@remix-run/node": "^2.5.1",
@@ -57,9 +60,19 @@
         "valibot": "^0.20.1"
       },
       "devDependencies": {
+        "@chromatic-com/storybook": "^1.3.3",
         "@ltd/j-toml": "^1.38.0",
         "@playwright/test": "^1.43.0",
         "@remix-run/dev": "^2.5.1",
+        "@storybook/addon-essentials": "^8.0.9",
+        "@storybook/addon-interactions": "^8.0.9",
+        "@storybook/addon-links": "^8.0.9",
+        "@storybook/addon-onboarding": "^8.0.9",
+        "@storybook/addon-themes": "^8.0.9",
+        "@storybook/blocks": "^8.0.9",
+        "@storybook/react": "^8.0.9",
+        "@storybook/react-vite": "^8.0.9",
+        "@storybook/test": "^8.0.9",
         "@tailwindcss/typography": "^0.5.9",
         "@testing-library/jest-dom": "^5.16.5",
         "@testing-library/react": "^14.0.0",
@@ -83,10 +96,12 @@
         "eslint-plugin-jsx-a11y": "^6.7.1",
         "eslint-plugin-react": "^7.33.2",
         "eslint-plugin-react-hooks": "^4.6.0",
+        "eslint-plugin-storybook": "^0.8.0",
         "happy-dom": "^9.20.3",
         "openapi-typescript": "^7.0.0-next.5",
         "prettier": "^3.2.5",
         "prettier-plugin-tailwindcss": "^0.5.14",
+        "storybook": "^8.0.9",
         "tailwindcss": "^3.4.1",
         "typescript": "^5.3.3",
         "vite": "^5.0.11",
@@ -136,115 +151,56 @@
         "node": ">=6.0.0"
       }
     },
-    "node_modules/@babel/code-frame": {
-      "version": "7.23.5",
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       "integrity": "sha512-JlCMO+ehdEIKqlFxk6IfVoAUVmgz7cU7zD/h9XZ0qzeosSHmUJVOzSQvvYSYWXkFXC+IfLKSIffhv0sVZup6pA==",
       "devOptional": true
     },
+    "node_modules/unicode-canonical-property-names-ecmascript": {
+      "version": "2.0.0",
+      "resolved": "https://registry.npmjs.org/unicode-canonical-property-names-ecmascript/-/unicode-canonical-property-names-ecmascript-2.0.0.tgz",
+      "integrity": "sha512-yY5PpDlfVIU5+y/BSCxAJRBIS1Zc2dDG3Ujq+sR0U+JjUevW2JhocOF+soROYDSaAezOzOKuyyixhD6mBknSmQ==",
+      "dev": true,
+      "engines": {
+        "node": ">=4"
+      }
+    },
+    "node_modules/unicode-match-property-ecmascript": {
+      "version": "2.0.0",
+      "resolved": "https://registry.npmjs.org/unicode-match-property-ecmascript/-/unicode-match-property-ecmascript-2.0.0.tgz",
+      "integrity": "sha512-5kaZCrbp5mmbz5ulBkDkbY0SsPOjKqVS35VpL9ulMPfSl0J0Xsm+9Evphv9CoIZFwre7aJoa94AY6seMKGVN5Q==",
+      "dev": true,
+      "dependencies": {
+        "unicode-canonical-property-names-ecmascript": "^2.0.0",
+        "unicode-property-aliases-ecmascript": "^2.0.0"
+      },
+      "engines": {
+        "node": ">=4"
+      }
+    },
+    "node_modules/unicode-match-property-value-ecmascript": {
+      "version": "2.1.0",
+      "resolved": "https://registry.npmjs.org/unicode-match-property-value-ecmascript/-/unicode-match-property-value-ecmascript-2.1.0.tgz",
+      "integrity": "sha512-qxkjQt6qjg/mYscYMC0XKRn3Rh0wFPlfxB0xkt9CfyTvpX1Ra0+rAmdX2QyAobptSEvuy4RtpPRui6XkV+8wjA==",
+      "dev": true,
+      "engines": {
+        "node": ">=4"
+      }
+    },
+    "node_modules/unicode-property-aliases-ecmascript": {
+      "version": "2.1.0",
+      "resolved": "https://registry.npmjs.org/unicode-property-aliases-ecmascript/-/unicode-property-aliases-ecmascript-2.1.0.tgz",
+      "integrity": "sha512-6t3foTQI9qne+OZoVQB/8x8rk2k1eVy1gRXhV3oFQ5T6R1dqQ1xtin3XqSlx3+ATBkliTaR/hHyJBm+LVPNM8w==",
+      "dev": true,
+      "engines": {
+        "node": ">=4"
+      }
+    },
     "node_modules/unified": {
       "version": "10.1.2",
       "resolved": "https://registry.npmjs.org/unified/-/unified-10.1.2.tgz",
@@ -17525,6 +23818,18 @@
         "node": "^14.17.0 || ^16.13.0 || >=18.0.0"
       }
     },
+    "node_modules/unique-string": {
+      "version": "2.0.0",
+      "resolved": "https://registry.npmjs.org/unique-string/-/unique-string-2.0.0.tgz",
+      "integrity": "sha512-uNaeirEPvpZWSgzwsPGtU2zVSTrn/8L5q/IexZmH0eH6SA73CmAA5U4GwORTxQAZs95TAXLNqeLoPPNO5gZfWg==",
+      "dev": true,
+      "dependencies": {
+        "crypto-random-string": "^2.0.0"
+      },
+      "engines": {
+        "node": ">=8"
+      }
+    },
     "node_modules/unist-util-generated": {
       "version": "2.0.1",
       "resolved": "https://registry.npmjs.org/unist-util-generated/-/unist-util-generated-2.0.1.tgz",
@@ -17647,11 +23952,35 @@
         "node": ">= 0.8"
       }
     },
+    "node_modules/unplugin": {
+      "version": "1.10.1",
+      "resolved": "https://registry.npmjs.org/unplugin/-/unplugin-1.10.1.tgz",
+      "integrity": "sha512-d6Mhq8RJeGA8UfKCu54Um4lFA0eSaRa3XxdAJg8tIdxbu1ubW0hBCZUL7yI2uGyYCRndvbK8FLHzqy2XKfeMsg==",
+      "dev": true,
+      "dependencies": {
+        "acorn": "^8.11.3",
+        "chokidar": "^3.6.0",
+        "webpack-sources": "^3.2.3",
+        "webpack-virtual-modules": "^0.6.1"
+      },
+      "engines": {
+        "node": ">=14.0.0"
+      }
+    },
     "node_modules/unquote": {
       "version": "1.1.1",
       "resolved": "https://registry.npmjs.org/unquote/-/unquote-1.1.1.tgz",
       "integrity": "sha512-vRCqFv6UhXpWxZPyGDh/F3ZpNv8/qo7w6iufLpQg9aKnQ71qM4B5KiI7Mia9COcjEhrO9LueHpMYjYzsWH3OIg=="
     },
+    "node_modules/untildify": {
+      "version": "4.0.0",
+      "resolved": "https://registry.npmjs.org/untildify/-/untildify-4.0.0.tgz",
+      "integrity": "sha512-KK8xQ1mkzZeg9inewmFVDNkg3l5LUhoq9kN6iWYB/CC9YMG8HA+c1Q8HwDe6dEX7kErrEVNVBO3fWsVq5iDgtw==",
+      "dev": true,
+      "engines": {
+        "node": ">=8"
+      }
+    },
     "node_modules/update-browserslist-db": {
       "version": "1.0.13",
       "resolved": "https://registry.npmjs.org/update-browserslist-db/-/update-browserslist-db-1.0.13.tgz",
@@ -18639,6 +24968,19 @@
         "loose-envify": "^1.0.0"
       }
     },
+    "node_modules/watchpack": {
+      "version": "2.4.1",
+      "resolved": "https://registry.npmjs.org/watchpack/-/watchpack-2.4.1.tgz",
+      "integrity": "sha512-8wrBCMtVhqcXP2Sup1ctSkga6uc2Bx0IIvKyT7yTFier5AXHooSI+QyQQAtTb7+E0IUCCKyTFmXqdqgum2XWGg==",
+      "dev": true,
+      "dependencies": {
+        "glob-to-regexp": "^0.4.1",
+        "graceful-fs": "^4.1.2"
+      },
+      "engines": {
+        "node": ">=10.13.0"
+      }
+    },
     "node_modules/wcwidth": {
       "version": "1.0.1",
       "resolved": "https://registry.npmjs.org/wcwidth/-/wcwidth-1.0.1.tgz",
@@ -18689,6 +25031,21 @@
         "node": ">=12"
       }
     },
+    "node_modules/webpack-sources": {
+      "version": "3.2.3",
+      "resolved": "https://registry.npmjs.org/webpack-sources/-/webpack-sources-3.2.3.tgz",
+      "integrity": "sha512-/DyMEOrDgLKKIG0fmvtz+4dUX/3Ghozwgm6iPp8KRhvn+eQf9+Q7GWxVNMk3+uCPWfdXYC4ExGBckIXdFEfH1w==",
+      "dev": true,
+      "engines": {
+        "node": ">=10.13.0"
+      }
+    },
+    "node_modules/webpack-virtual-modules": {
+      "version": "0.6.1",
+      "resolved": "https://registry.npmjs.org/webpack-virtual-modules/-/webpack-virtual-modules-0.6.1.tgz",
+      "integrity": "sha512-poXpCylU7ExuvZK8z+On3kX+S8o/2dQ/SVYueKA0D4WEMXROXgY8Ez50/bQEUmvoSMMrWcrJqCHuhAbsiwg7Dg==",
+      "dev": true
+    },
     "node_modules/whatwg-encoding": {
       "version": "2.0.0",
       "resolved": "https://registry.npmjs.org/whatwg-encoding/-/whatwg-encoding-2.0.0.tgz",
@@ -18938,6 +25295,17 @@
       "resolved": "https://registry.npmjs.org/wrappy/-/wrappy-1.0.2.tgz",
       "integrity": "sha512-l4Sp/DRseor9wL6EvV2+TuQn63dMkPjZ/sp9XkghTEbV9KlPS1xUsZ3u7/IQO4wxtcFB4bgpQPRcR3QCvezPcQ=="
     },
+    "node_modules/write-file-atomic": {
+      "version": "2.4.3",
+      "resolved": "https://registry.npmjs.org/write-file-atomic/-/write-file-atomic-2.4.3.tgz",
+      "integrity": "sha512-GaETH5wwsX+GcnzhPgKcKjJ6M2Cq3/iZp1WyY/X1CSqrW+jVNM9Y7D8EC2sM4ZG/V8wZlSniJnCKWPmBYAucRQ==",
+      "dev": true,
+      "dependencies": {
+        "graceful-fs": "^4.1.11",
+        "imurmurhash": "^0.1.4",
+        "signal-exit": "^3.0.2"
+      }
+    },
     "node_modules/ws": {
       "version": "7.5.9",
       "resolved": "https://registry.npmjs.org/ws/-/ws-7.5.9.tgz",
diff --git a/package.json b/package.json
index 2d107d94..34508959 100644
--- a/package.json
+++ b/package.json
@@ -22,7 +22,9 @@
     "setup": "tsx app/drizzle/migrate.server.ts",
     "docker:dev": "docker compose -f deploy/docker-compose.dev.yml up",
     "docker:devrm": "docker compose -f deploy/docker-compose.dev.yml down -v",
-    "psql:dev": "docker compose -f deploy/docker-compose.dev.yml exec userdb psql -U postgres -d postgres"
+    "psql:dev": "docker compose -f deploy/docker-compose.dev.yml exec userdb psql -U postgres -d postgres",
+    "storybook": "storybook dev -p 6006",
+    "build-storybook": "storybook build"
   },
   "prettier": {},
   "eslintIgnore": [
@@ -41,9 +43,12 @@
     "@radix-ui/react-dropdown-menu": "^2.0.6",
     "@radix-ui/react-label": "^2.0.2",
     "@radix-ui/react-navigation-menu": "^1.1.4",
+    "@radix-ui/react-popover": "^1.0.7",
     "@radix-ui/react-radio-group": "^1.1.3",
     "@radix-ui/react-select": "^2.0.0",
     "@radix-ui/react-slot": "^1.0.2",
+    "@radix-ui/react-toggle": "^1.0.3",
+    "@radix-ui/react-toggle-group": "^1.0.4",
     "@radix-ui/react-tooltip": "^1.0.7",
     "@remix-run/css-bundle": "^2.5.1",
     "@remix-run/node": "^2.5.1",
@@ -82,9 +87,19 @@
     "valibot": "^0.20.1"
   },
   "devDependencies": {
+    "@chromatic-com/storybook": "^1.3.3",
     "@ltd/j-toml": "^1.38.0",
     "@playwright/test": "^1.43.0",
     "@remix-run/dev": "^2.5.1",
+    "@storybook/addon-essentials": "^8.0.9",
+    "@storybook/addon-interactions": "^8.0.9",
+    "@storybook/addon-links": "^8.0.9",
+    "@storybook/addon-onboarding": "^8.0.9",
+    "@storybook/addon-themes": "^8.0.9",
+    "@storybook/blocks": "^8.0.9",
+    "@storybook/react": "^8.0.9",
+    "@storybook/react-vite": "^8.0.9",
+    "@storybook/test": "^8.0.9",
     "@tailwindcss/typography": "^0.5.9",
     "@testing-library/jest-dom": "^5.16.5",
     "@testing-library/react": "^14.0.0",
@@ -108,10 +123,12 @@
     "eslint-plugin-jsx-a11y": "^6.7.1",
     "eslint-plugin-react": "^7.33.2",
     "eslint-plugin-react-hooks": "^4.6.0",
+    "eslint-plugin-storybook": "^0.8.0",
     "happy-dom": "^9.20.3",
     "openapi-typescript": "^7.0.0-next.5",
     "prettier": "^3.2.5",
     "prettier-plugin-tailwindcss": "^0.5.14",
+    "storybook": "^8.0.9",
     "tailwindcss": "^3.4.1",
     "typescript": "^5.3.3",
     "vite": "^5.0.11",
diff --git a/stories/MoleculeSubForm.stories.tsx b/stories/MoleculeSubForm.stories.tsx
new file mode 100644
index 00000000..8328fe00
--- /dev/null
+++ b/stories/MoleculeSubForm.stories.tsx
@@ -0,0 +1,50 @@
+import type { Meta, StoryObj } from "@storybook/react";
+import { fn, within } from "@storybook/test";
+
+import { MoleculeSubForm } from "../app/scenarios/MoleculeSubForm.client";
+
+const meta: Meta<typeof MoleculeSubForm> = {
+  component: MoleculeSubForm,
+};
+
+export default meta;
+
+type Story = StoryObj<typeof MoleculeSubForm>;
+
+export const Surface: Story = {
+  args: {
+    name: "protein1",
+    legend: "Protein 1",
+    description: "Protein 1 description",
+    actpass: {
+      active: [],
+      passive: [],
+      neighbours: [],
+      chain: "A",
+      bodyRestraints: "",
+    },
+    onActPassChange: fn(),
+    targetChain: "A",
+  },
+  play: async ({ canvasElement }) => {
+    const canvas = within(canvasElement);
+    const fileInput: HTMLInputElement = canvas.getByLabelText("Structure", {
+      selector: "input",
+    });
+
+    await loadFileIntoInput("/assets/2oob.pdb", fileInput);
+  },
+};
+
+async function loadFileIntoInput(url: string, fileInput: HTMLInputElement) {
+  const response = await fetch(url);
+  if (!response.ok) {
+    throw new Error("Network response was not ok");
+  }
+  const blob = await response.blob();
+  const file = new File([blob], url, { type: "text/plain" });
+  const dataTransfer = new DataTransfer();
+  dataTransfer.items.add(file);
+  fileInput.files = dataTransfer.files;
+  fileInput.dispatchEvent(new Event("change", { bubbles: true }));
+}
diff --git a/stories/NGLResidues.stories.tsx b/stories/NGLResidues.stories.tsx
new file mode 100644
index 00000000..450cbdac
--- /dev/null
+++ b/stories/NGLResidues.stories.tsx
@@ -0,0 +1,67 @@
+import { Meta, StoryObj } from "@storybook/react";
+import { StructureRepresentationType } from "ngl";
+import { useMemo, useState } from "react";
+import { Button } from "~/components/ui/button";
+import { NGLComponent, NGLResidues, NGLStage } from "~/scenarios/Viewer.client";
+
+function ResiduesViewer(
+  props: { structure: File } & Parameters<typeof NGLResidues>[0],
+) {
+  const { structure, ...residuesprops } = props;
+  // File does not change
+  // eslint-disable-next-line react-hooks/exhaustive-deps
+  const cacheStructure = useMemo(() => structure, []);
+  const [representation, setRepresentation] =
+    useState<StructureRepresentationType>("ball+stick");
+  return (
+    <div className="h-[500px] w-full">
+      <NGLStage>
+        <NGLComponent structure={cacheStructure} chain={"A"}>
+          <NGLResidues {...residuesprops} representation={representation} />
+        </NGLComponent>
+      </NGLStage>
+      <span>
+        When switching representation the selected residues should remain
+        selected.
+      </span>
+      <Button onClick={() => setRepresentation("ball+stick")}>
+        ball+stick
+      </Button>
+      <Button onClick={() => setRepresentation("spacefill")}>spacefill</Button>
+      <Button onClick={() => setRepresentation("licorice")}>licorice</Button>
+    </div>
+  );
+}
+
+const meta: Meta<typeof NGLResidues> = {
+  component: NGLResidues,
+  render: (args, { loaded: { structure } }) => (
+    <ResiduesViewer {...args} structure={structure} />
+  ),
+};
+
+export default meta;
+
+type Story = StoryObj<typeof ResiduesViewer>;
+
+const loaders = [
+  async () => {
+    const url = "/assets/2oob.pdb";
+    const response = await fetch(url);
+    if (!response.ok) {
+      throw new Error("Network response was not ok");
+    }
+    const blob = await response.blob();
+    const structure = new File([blob], url, { type: "text/plain" });
+    return { structure };
+  },
+];
+
+export const Default: Story = {
+  loaders,
+  args: {
+    color: "white",
+    residues: [932, 935, 936, 949, 950],
+    representation: "ball+stick",
+  },
+};
diff --git a/stories/NGLSurface.stories.tsx b/stories/NGLSurface.stories.tsx
new file mode 100644
index 00000000..96b467dc
--- /dev/null
+++ b/stories/NGLSurface.stories.tsx
@@ -0,0 +1,118 @@
+import { Meta, StoryObj } from "@storybook/react";
+import { fn } from "@storybook/test";
+import { useMemo } from "react";
+import { NGLComponent, NGLStage, NGLSurface } from "~/scenarios/Viewer.client";
+
+function SurfaceViewer(
+  props: { structure: File } & Parameters<typeof NGLSurface>[0] &
+    Parameters<typeof NGLStage>[0],
+) {
+  const { structure, onHover, onMouseLeave, onPick, ...surfaceprops } = props;
+  // File does not change
+  // eslint-disable-next-line react-hooks/exhaustive-deps
+  const cacheStructure = useMemo(() => structure, []);
+  return (
+    <div className="h-[500px] w-full">
+      <NGLStage onHover={onHover} onMouseLeave={onMouseLeave} onPick={onPick}>
+        <NGLComponent structure={cacheStructure} chain={"A"}>
+          <NGLSurface {...surfaceprops} />
+        </NGLComponent>
+      </NGLStage>
+      <ul>
+        <li>Active: {surfaceprops.activeColor}</li>
+        <li>Passive: {surfaceprops.passiveColor}</li>
+        <li>Neighbours: {surfaceprops.neighboursColor}</li>
+        <li>Default: {surfaceprops.defaultColor}</li>
+        <li>Highlight: {surfaceprops.highlightColor}</li>
+      </ul>
+    </div>
+  );
+}
+
+const meta: Meta<typeof SurfaceViewer> = {
+  component: SurfaceViewer,
+  render: (args, { loaded: { structure } }) => (
+    <SurfaceViewer {...args} structure={structure} />
+  ),
+};
+
+export default meta;
+
+type Story = StoryObj<typeof SurfaceViewer>;
+
+const loaders = [
+  async () => {
+    const url = "/assets/2oob.pdb";
+    const response = await fetch(url);
+    if (!response.ok) {
+      throw new Error("Network response was not ok");
+    }
+    const blob = await response.blob();
+    const structure = new File([blob], url, { type: "text/plain" });
+    return { structure };
+  },
+];
+
+export const NoSelection: Story = {
+  loaders,
+  args: {
+    active: [],
+  },
+};
+
+export const WithSelection: Story = {
+  loaders,
+  args: {
+    active: [932, 935, 936, 949, 950, 952, 958],
+    activeColor: "green",
+    passive: [970],
+    neighbours: [971, 972],
+    passiveColor: "yellow",
+    neighboursColor: "orange",
+    defaultColor: "white",
+  },
+};
+
+export const WithHighlight: Story = {
+  loaders,
+  args: {
+    active: [932, 935, 936, 949, 950, 952, 958],
+    activeColor: "green",
+    passive: [970],
+    neighbours: [971, 972],
+    passiveColor: "yellow",
+    neighboursColor: "orange",
+    defaultColor: "white",
+    highlight: 971,
+    highlightColor: "red",
+  },
+};
+
+export const Pickable: Story = {
+  loaders,
+  args: {
+    active: [932, 935, 936, 949, 950, 952, 958],
+    activeColor: "green",
+    passive: [970],
+    neighbours: [971, 972],
+    passiveColor: "yellow",
+    neighboursColor: "orange",
+    defaultColor: "white",
+    onPick: fn(),
+  },
+};
+
+export const Hoverable: Story = {
+  loaders,
+  args: {
+    active: [932, 935, 936, 949, 950, 952, 958],
+    activeColor: "green",
+    passive: [970],
+    neighbours: [971, 972],
+    passiveColor: "yellow",
+    neighboursColor: "orange",
+    defaultColor: "white",
+    onHover: fn(),
+    onMouseLeave: fn(),
+  },
+};
diff --git a/stories/ResiduesSelect.stories.tsx b/stories/ResiduesSelect.stories.tsx
new file mode 100644
index 00000000..5c3d5e59
--- /dev/null
+++ b/stories/ResiduesSelect.stories.tsx
@@ -0,0 +1,202 @@
+import type { Meta, StoryObj } from "@storybook/react";
+import { fn } from "@storybook/test";
+
+import { ResiduesSelect } from "../app/scenarios/ResiduesSelect";
+
+const meta: Meta<typeof ResiduesSelect> = {
+  component: ResiduesSelect,
+};
+
+export default meta;
+
+type Story = StoryObj<typeof ResiduesSelect>;
+
+export const Surface: Story = {
+  args: {
+    showActive: false,
+    showPassive: true,
+    disabledPassive: true,
+    options: [
+      {
+        resno: 1,
+        seq: "A",
+        surface: true,
+      },
+      {
+        resno: 2,
+        seq: "T",
+        surface: false,
+      },
+    ],
+    selected: {
+      act: [],
+      pass: [1],
+      neighbours: [],
+    },
+    onChange: fn(),
+    onHover: fn(),
+    highlight: undefined,
+  },
+};
+
+export const ActiveOnly: Story = {
+  args: {
+    showActive: true,
+    showPassive: false,
+    options: [
+      {
+        resno: 1,
+        seq: "A",
+        surface: true,
+      },
+      {
+        resno: 2,
+        seq: "T",
+        surface: false,
+      },
+      {
+        resno: 3,
+        seq: "G",
+        surface: true,
+      },
+    ],
+    selected: {
+      act: [3],
+      pass: [],
+      neighbours: [],
+    },
+    onChange: fn(),
+    onHover: fn(),
+    highlight: undefined,
+  },
+};
+
+export const PassiveOnly: Story = {
+  args: {
+    showActive: false,
+    showPassive: true,
+    options: [
+      {
+        resno: 1,
+        seq: "A",
+        surface: true,
+      },
+      {
+        resno: 2,
+        seq: "T",
+        surface: false,
+      },
+      {
+        resno: 3,
+        seq: "G",
+        surface: true,
+      },
+    ],
+    selected: {
+      act: [],
+      pass: [1],
+      neighbours: [],
+    },
+    onChange: fn(),
+    onHover: fn(),
+    highlight: undefined,
+  },
+};
+
+export const ActiveAndDisabledPassive: Story = {
+  args: {
+    showActive: true,
+    showPassive: true,
+    disabledActive: false,
+    disabledPassive: true,
+    options: [
+      {
+        resno: 1,
+        seq: "A",
+        surface: true,
+      },
+      {
+        resno: 2,
+        seq: "T",
+        surface: true,
+      },
+      {
+        resno: 3,
+        seq: "G",
+        surface: true,
+      },
+      {
+        resno: 4,
+        seq: "C",
+        surface: true,
+      },
+    ],
+    selected: {
+      act: [3],
+      pass: [1, 4],
+      neighbours: [],
+    },
+    onChange: fn(),
+    onHover: fn(),
+    highlight: undefined,
+  },
+};
+
+// Do not need ActiveDisabledAndPassive as that is not wanted
+
+export const ActiveAndPassive: Story = {
+  args: {
+    showActive: true,
+    showPassive: true,
+    options: [
+      {
+        resno: 1,
+        seq: "A",
+        surface: true,
+      },
+      {
+        resno: 2,
+        seq: "T",
+        surface: true,
+      },
+      {
+        resno: 3,
+        seq: "G",
+        surface: true,
+      },
+      {
+        resno: 4,
+        seq: "C",
+        surface: true,
+      },
+    ],
+    selected: {
+      act: [3],
+      pass: [1],
+      neighbours: [],
+    },
+    onChange: fn(),
+    onHover: fn(),
+    highlight: undefined,
+  },
+};
+
+export const LongList: Story = {
+  args: {
+    showActive: true,
+    showPassive: true,
+    options: Array.from({ length: 100 }, (_, i) => ({
+      resno: i + 42,
+      seq: "X",
+      surface: true,
+    })),
+    selected: {
+      act: [43, 111],
+      pass: [51, 78],
+      neighbours: [],
+    },
+    onChange: fn(),
+    onHover: fn(),
+    highlight: undefined,
+  },
+};
diff --git a/stories/assets/2oob.pdb b/stories/assets/2oob.pdb
new file mode 100644
index 00000000..4aec693a
--- /dev/null
+++ b/stories/assets/2oob.pdb
@@ -0,0 +1,926 @@
+ATOM      1  N   LEU A 929      26.117  -5.693  15.769  1.00 29.81      A    N  
+ATOM      2  CA  LEU A 929      27.153  -4.857  15.061  1.00 29.93      A    C  
+ATOM      3  C   LEU A 929      26.486  -3.835  14.143  1.00 29.74      A    C  
+ATOM      4  O   LEU A 929      26.790  -2.625  14.181  1.00 29.50      A    O  
+ATOM      5  CB  LEU A 929      28.096  -5.742  14.248  1.00 30.37      A    C  
+ATOM      6  CG  LEU A 929      29.617  -5.471  14.154  1.00 28.52      A    C  
+ATOM      7  CD1 LEU A 929      30.109  -5.719  12.711  1.00 27.72      A    C  
+ATOM      8  CD2 LEU A 929      30.111  -4.134  14.702  1.00 25.22      A    C  
+ATOM      9  N   GLU A 930      25.592  -4.316  13.283  1.00 29.50      A    N  
+ATOM     10  CA  GLU A 930      24.720  -3.411  12.581  1.00 29.52      A    C  
+ATOM     11  C   GLU A 930      23.799  -3.032  13.722  1.00 28.84      A    C  
+ATOM     12  O   GLU A 930      23.834  -3.649  14.790  1.00 30.73      A    O  
+ATOM     13  CB  GLU A 930      24.057  -4.070  11.368  1.00 30.31      A    C  
+ATOM     14  CG  GLU A 930      25.092  -4.539  10.271  1.00 32.29      A    C  
+ATOM     15  CD  GLU A 930      26.361  -3.610  10.128  1.00 33.77      A    C  
+ATOM     16  OE1 GLU A 930      26.199  -2.374   9.952  1.00 35.75      A    O  
+ATOM     17  OE2 GLU A 930      27.517  -4.127  10.199  1.00 32.22      A    O  
+ATOM     18  N   ASN A 931      23.064  -1.967  13.629  1.00 27.08      A    N  
+ATOM     19  CA  ASN A 931      22.627  -1.491  14.972  1.00 24.79      A    C  
+ATOM     20  C   ASN A 931      21.131  -1.716  15.039  1.00 21.71      A    C  
+ATOM     21  O   ASN A 931      20.392  -0.807  15.330  1.00 20.44      A    O  
+ATOM     22  CB  ASN A 931      23.051  -0.021  15.168  1.00 24.40      A    C  
+ATOM     23  CG  ASN A 931      23.184   0.410  16.651  1.00 25.91      A    C  
+ATOM     24  OD1 ASN A 931      23.037  -0.377  17.613  1.00 26.29      A    O  
+ATOM     25  ND2 ASN A 931      23.449   1.699  16.827  1.00 26.39      A    N  
+ATOM     26  N   VAL A 932      20.715  -2.967  14.802  1.00 19.44      A    N  
+ATOM     27  CA  VAL A 932      19.317  -3.241  14.414  1.00 18.49      A    C  
+ATOM     28  C   VAL A 932      18.230  -2.792  15.396  1.00 16.51      A    C  
+ATOM     29  O   VAL A 932      17.280  -2.124  14.973  1.00 16.08      A    O  
+ATOM     30  CB  VAL A 932      19.089  -4.686  13.880  1.00 19.25      A    C  
+ATOM     31  CG1 VAL A 932      17.615  -4.913  13.531  1.00 20.18      A    C  
+ATOM     32  CG2 VAL A 932      19.942  -4.876  12.601  1.00 20.29      A    C  
+ATOM     33  N   ASP A 933      18.390  -3.151  16.665  1.00 14.44      A    N  
+ATOM     34  CA  ASP A 933      17.419  -2.787  17.711  1.00 13.12      A    C  
+ATOM     35  C   ASP A 933      17.374  -1.266  17.822  1.00 11.75      A    C  
+ATOM     36  O   ASP A 933      16.299  -0.698  17.955  1.00 10.97      A    O  
+ATOM     37  CB  ASP A 933      17.827  -3.363  19.061  1.00 12.60      A    C  
+ATOM     38  CG  ASP A 933      17.624  -4.878  19.165  1.00 14.67      A    C  
+ATOM     39  OD1 ASP A 933      18.073  -5.413  20.195  1.00 14.47      A    O  
+ATOM     40  OD2 ASP A 933      17.023  -5.511  18.251  1.00 16.37      A    O  
+ATOM     41  N   ALA A 934      18.540  -0.603  17.782  1.00 10.80      A    N  
+ATOM     42  CA  ALA A 934      18.553   0.895  17.848  1.00 11.56      A    C  
+ATOM     43  C   ALA A 934      17.863   1.493  16.630  1.00 12.27      A    C  
+ATOM     44  O   ALA A 934      17.145   2.501  16.753  1.00 12.08      A    O  
+ATOM     45  CB  ALA A 934      20.003   1.474  17.974  1.00 12.40      A    C  
+ATOM     46  N   LYS A 935      18.070   0.875  15.462  1.00 11.97      A    N  
+ATOM     47  CA  LYS A 935      17.440   1.342  14.211  1.00 12.60      A    C  
+ATOM     48  C   LYS A 935      15.921   1.104  14.231  1.00 12.45      A    C  
+ATOM     49  O   LYS A 935      15.166   1.992  13.818  1.00 12.53      A    O  
+ATOM     50  CB  LYS A 935      18.088   0.668  12.985  1.00 13.38      A    C  
+ATOM     51  CG  LYS A 935      19.521   1.152  12.754  1.00 13.04      A    C  
+ATOM     52  CD  LYS A 935      20.121   0.542  11.509  1.00 13.17      A    C  
+ATOM     53  CE  LYS A 935      21.534   1.063  11.268  1.00 14.86      A    C  
+ATOM     54  NZ  LYS A 935      22.026   0.174  10.138  1.00 16.40      A    N  
+ATOM     55  N   ILE A 936      15.488  -0.050  14.751  1.00 10.93      A    N  
+ATOM     56  CA  ILE A 936      14.052  -0.297  14.943  1.00 12.45      A    C  
+ATOM     57  C   ILE A 936      13.452   0.787  15.847  1.00 12.85      A    C  
+ATOM     58  O   ILE A 936      12.435   1.394  15.502  1.00 12.24      A    O  
+ATOM     59  CB  ILE A 936      13.745  -1.704  15.528  1.00 12.04      A    C  
+ATOM     60  CG1 ILE A 936      14.094  -2.804  14.500  1.00 13.51      A    C  
+ATOM     61  CG2 ILE A 936      12.259  -1.812  15.942  1.00 10.62      A    C  
+ATOM     62  CD1 ILE A 936      14.188  -4.227  15.098  1.00 13.79      A    C  
+ATOM     63  N   ALA A 937      14.092   1.012  16.997  1.00 12.41      A    N  
+ATOM     64  CA  ALA A 937      13.563   1.943  17.992  1.00 13.27      A    C  
+ATOM     65  C   ALA A 937      13.434   3.345  17.380  1.00 13.70      A    C  
+ATOM     66  O   ALA A 937      12.383   3.988  17.537  1.00 13.87      A    O  
+ATOM     67  CB  ALA A 937      14.461   1.986  19.264  1.00 13.52      A    C  
+ATOM     68  N   LYS A 938      14.487   3.797  16.709  1.00 13.33      A    N  
+ATOM     69  CA  LYS A 938      14.516   5.135  16.063  1.00 14.79      A    C  
+ATOM     70  C   LYS A 938      13.353   5.313  15.084  1.00 14.31      A    C  
+ATOM     71  O   LYS A 938      12.597   6.313  15.156  1.00 14.53      A    O  
+ATOM     72  CB  LYS A 938      15.835   5.361  15.333  1.00 14.78      A    C  
+ATOM     73  CG  LYS A 938      15.955   6.769  14.630  1.00 15.12      A    C  
+ATOM     74  CD  LYS A 938      17.317   6.902  13.974  1.00 16.87      A    C  
+ATOM     75  CE  LYS A 938      17.465   8.161  13.137  1.00 19.98      A    C  
+ATOM     76  NZ  LYS A 938      17.004   9.352  13.922  1.00 20.21      A    N  
+ATOM     77  N   LEU A 939      13.174   4.350  14.179  1.00 13.07      A    N  
+ATOM     78  CA  LEU A 939      12.091   4.484  13.203  1.00 12.80      A    C  
+ATOM     79  C   LEU A 939      10.698   4.340  13.820  1.00 13.35      A    C  
+ATOM     80  O   LEU A 939       9.778   5.053  13.430  1.00 13.43      A    O  
+ATOM     81  CB  LEU A 939      12.298   3.578  11.990  1.00 12.68      A    C  
+ATOM     82  CG  LEU A 939      13.504   3.935  11.110  1.00 13.83      A    C  
+ATOM     83  CD1 LEU A 939      13.793   2.730  10.115  1.00 16.52      A    C  
+ATOM     84  CD2 LEU A 939      13.330   5.286  10.403  1.00 14.32      A    C  
+ATOM     85  N   MET A 940      10.559   3.456  14.808  1.00 14.90      A    N  
+ATOM     86  CA  MET A 940       9.319   3.388  15.602  1.00 15.24      A    C  
+ATOM     87  C   MET A 940       9.022   4.781  16.182  1.00 16.41      A    C  
+ATOM     88  O   MET A 940       7.882   5.233  16.135  1.00 17.62      A    O  
+ATOM     89  CB  MET A 940       9.439   2.354  16.713  1.00 14.52      A    C  
+ATOM     90  CG  MET A 940       9.360   0.917  16.203  1.00 14.63      A    C  
+ATOM     91  SD  MET A 940       9.512  -0.265  17.578  1.00 17.42      A    S  
+ATOM     92  CE  MET A 940       7.976   0.001  18.479  1.00 19.11      A    C  
+ATOM     93  N   GLY A 941      10.055   5.478  16.647  1.00 16.53      A    N  
+ATOM     94  CA  GLY A 941       9.886   6.815  17.255  1.00 17.00      A    C  
+ATOM     95  C   GLY A 941       9.341   7.837  16.286  1.00 17.76      A    C  
+ATOM     96  O   GLY A 941       8.689   8.788  16.705  1.00 18.57      A    O  
+ATOM     97  N   GLU A 942       9.565   7.631  14.985  1.00 17.82      A    N  
+ATOM     98  CA  GLU A 942       9.040   8.532  13.953  1.00 19.51      A    C  
+ATOM     99  C   GLU A 942       7.565   8.333  13.637  1.00 20.28      A    C  
+ATOM    100  O   GLU A 942       7.002   9.064  12.826  1.00 21.60      A    O  
+ATOM    101  CB  GLU A 942       9.904   8.492  12.676  1.00 19.05      A    C  
+ATOM    102  CG  GLU A 942      11.333   8.876  12.955  1.00 19.58      A    C  
+ATOM    103  CD  GLU A 942      12.249   8.785  11.754  1.00 21.50      A    C  
+ATOM    104  OE1 GLU A 942      11.761   8.704  10.608  1.00 19.37      A    O  
+ATOM    105  OE2 GLU A 942      13.487   8.789  11.974  1.00 20.59      A    O  
+ATOM    106  N   GLY A 943       6.937   7.368  14.282  1.00 21.07      A    N  
+ATOM    107  CA  GLY A 943       5.496   7.253  14.259  1.00 22.65      A    C  
+ATOM    108  C   GLY A 943       5.041   6.006  13.529  1.00 22.38      A    C  
+ATOM    109  O   GLY A 943       3.983   6.009  12.905  1.00 23.50      A    O  
+ATOM    110  N   TYR A 944       5.840   4.947  13.596  1.00 21.26      A    N  
+ATOM    111  CA  TYR A 944       5.524   3.703  12.905  1.00 20.43      A    C  
+ATOM    112  C   TYR A 944       5.509   2.503  13.852  1.00 20.65      A    C  
+ATOM    113  O   TYR A 944       6.254   2.420  14.838  1.00 19.42      A    O  
+ATOM    114  CB  TYR A 944       6.488   3.451  11.715  1.00 21.14      A    C  
+ATOM    115  CG  TYR A 944       6.569   4.594  10.759  1.00 20.12      A    C  
+ATOM    116  CD1 TYR A 944       5.514   4.852   9.858  1.00 20.39      A    C  
+ATOM    117  CD2 TYR A 944       7.669   5.455  10.763  1.00 17.96      A    C  
+ATOM    118  CE1 TYR A 944       5.560   5.940   8.995  1.00 20.13      A    C  
+ATOM    119  CE2 TYR A 944       7.729   6.556   9.868  1.00 21.63      A    C  
+ATOM    120  CZ  TYR A 944       6.644   6.782   8.993  1.00 22.12      A    C  
+ATOM    121  OH  TYR A 944       6.665   7.842   8.096  1.00 23.64      A    O  
+ATOM    122  N   ALA A 945       4.668   1.542  13.518  1.00 19.66      A    N  
+ATOM    123  CA  ALA A 945       4.487   0.376  14.355  1.00 19.88      A    C  
+ATOM    124  C   ALA A 945       5.650  -0.632  14.237  1.00 19.21      A    C  
+ATOM    125  O   ALA A 945       6.300  -0.720  13.198  1.00 18.25      A    O  
+ATOM    126  CB  ALA A 945       3.144  -0.295  13.981  1.00 19.79      A    C  
+ATOM    127  N   PHE A 946       5.897  -1.397  15.294  1.00 18.98      A    N  
+ATOM    128  CA  PHE A 946       6.998  -2.356  15.297  1.00 19.43      A    C  
+ATOM    129  C   PHE A 946       7.065  -3.276  14.054  1.00 19.51      A    C  
+ATOM    130  O   PHE A 946       8.126  -3.399  13.424  1.00 18.02      A    O  
+ATOM    131  CB  PHE A 946       7.050  -3.190  16.566  1.00 18.98      A    C  
+ATOM    132  CG  PHE A 946       8.032  -4.340  16.475  1.00 22.17      A    C  
+ATOM    133  CD1 PHE A 946       9.391  -4.133  16.691  1.00 18.72      A    C  
+ATOM    134  CD2 PHE A 946       7.588  -5.625  16.124  1.00 22.44      A    C  
+ATOM    135  CE1 PHE A 946      10.288  -5.174  16.589  1.00 23.37      A    C  
+ATOM    136  CE2 PHE A 946       8.480  -6.682  16.018  1.00 22.89      A    C  
+ATOM    137  CZ  PHE A 946       9.844  -6.452  16.251  1.00 21.97      A    C  
+ATOM    138  N   GLU A 947       5.961  -3.939  13.703  1.00 19.24      A    N  
+ATOM    139  CA  GLU A 947       6.017  -4.883  12.554  1.00 20.13      A    C  
+ATOM    140  C   GLU A 947       6.348  -4.203  11.217  1.00 19.21      A    C  
+ATOM    141  O   GLU A 947       7.103  -4.748  10.429  1.00 19.28      A    O  
+ATOM    142  CB  GLU A 947       4.719  -5.702  12.420  1.00 21.09      A    C  
+ATOM    143  CG  GLU A 947       4.296  -6.425  13.711  1.00 27.05      A    C  
+ATOM    144  CD  GLU A 947       5.158  -7.633  14.106  1.00 35.91      A    C  
+ATOM    145  OE1 GLU A 947       4.779  -8.300  15.118  1.00 39.48      A    O  
+ATOM    146  OE2 GLU A 947       6.191  -7.941  13.432  1.00 39.08      A    O  
+ATOM    147  N   GLU A 948       5.770  -3.031  10.967  1.00 19.19      A    N  
+ATOM    148  CA  GLU A 948       6.116  -2.205   9.804  1.00 20.22      A    C  
+ATOM    149  C   GLU A 948       7.616  -1.862   9.746  1.00 17.76      A    C  
+ATOM    150  O   GLU A 948       8.274  -1.959   8.703  1.00 16.39      A    O  
+ATOM    151  CB  GLU A 948       5.338  -0.882   9.866  1.00 20.14      A    C  
+ATOM    152  CG  GLU A 948       3.900  -1.009   9.415  1.00 24.52      A    C  
+ATOM    153  CD  GLU A 948       3.051   0.214   9.756  1.00 25.97      A    C  
+ATOM    154  OE1 GLU A 948       2.014   0.373   9.085  1.00 31.69      A    O  
+ATOM    155  OE2 GLU A 948       3.390   1.002  10.707  1.00 34.37      A    O  
+ATOM    156  N   VAL A 949       8.139  -1.407  10.880  1.00 16.09      A    N  
+ATOM    157  CA  VAL A 949       9.543  -0.971  10.944  1.00 14.97      A    C  
+ATOM    158  C   VAL A 949      10.470  -2.163  10.715  1.00 15.05      A    C  
+ATOM    159  O   VAL A 949      11.378  -2.069   9.914  1.00 14.59      A    O  
+ATOM    160  CB  VAL A 949       9.885  -0.287  12.299  1.00 14.53      A    C  
+ATOM    161  CG1 VAL A 949      11.407  -0.086  12.418  1.00 13.30      A    C  
+ATOM    162  CG2 VAL A 949       9.145   1.049  12.424  1.00 12.58      A    C  
+ATOM    163  N   LYS A 950      10.233  -3.258  11.434  1.00 14.97      A    N  
+ATOM    164  CA  LYS A 950      10.988  -4.495  11.256  1.00 17.41      A    C  
+ATOM    165  C   LYS A 950      11.030  -4.894   9.774  1.00 16.91      A    C  
+ATOM    166  O   LYS A 950      12.105  -5.134   9.231  1.00 16.16      A    O  
+ATOM    167  CB  LYS A 950      10.367  -5.641  12.076  1.00 17.57      A    C  
+ATOM    168  CG  LYS A 950      11.251  -6.893  12.116  1.00 20.07      A    C  
+ATOM    169  CD  LYS A 950      10.527  -8.075  12.753  1.00 19.78      A    C  
+ATOM    170  CE  LYS A 950      11.349  -9.382  12.620  1.00 20.99      A    C  
+ATOM    171  NZ  LYS A 950      12.620  -9.348  13.459  1.00 20.48      A    N  
+ATOM    172  N   ARG A 951       9.845  -4.978   9.161  1.00 16.72      A    N  
+ATOM    173  CA  ARG A 951       9.717  -5.342   7.758  1.00 17.21      A    C  
+ATOM    174  C   ARG A 951      10.410  -4.348   6.809  1.00 16.86      A    C  
+ATOM    175  O   ARG A 951      11.105  -4.763   5.873  1.00 16.23      A    O  
+ATOM    176  CB  ARG A 951       8.239  -5.487   7.406  1.00 17.88      A    C  
+ATOM    177  CG  ARG A 951       8.001  -5.912   5.972  1.00 22.11      A    C  
+ATOM    178  CD  ARG A 951       8.687  -7.252   5.655  1.00 28.39      A    C  
+ATOM    179  NE  ARG A 951       8.474  -7.591   4.250  1.00 32.90      A    N  
+ATOM    180  CZ  ARG A 951       9.301  -8.324   3.518  1.00 34.41      A    C  
+ATOM    181  NH1 ARG A 951      10.422  -8.811   4.056  1.00 33.89      A    N  
+ATOM    182  NH2 ARG A 951       9.008  -8.549   2.236  1.00 35.66      A    N  
+ATOM    183  N   ALA A 952      10.219  -3.044   7.031  1.00 15.72      A    N  
+ATOM    184  CA  ALA A 952      10.937  -2.038   6.199  1.00 16.25      A    C  
+ATOM    185  C   ALA A 952      12.470  -2.146   6.305  1.00 15.97      A    C  
+ATOM    186  O   ALA A 952      13.177  -1.990   5.303  1.00 15.79      A    O  
+ATOM    187  CB  ALA A 952      10.486  -0.595   6.558  1.00 16.07      A    C  
+ATOM    188  N   LEU A 953      12.997  -2.367   7.514  1.00 16.55      A    N  
+ATOM    189  CA  LEU A 953      14.457  -2.504   7.673  1.00 17.11      A    C  
+ATOM    190  C   LEU A 953      14.980  -3.734   6.953  1.00 18.12      A    C  
+ATOM    191  O   LEU A 953      16.060  -3.679   6.350  1.00 18.20      A    O  
+ATOM    192  CB  LEU A 953      14.880  -2.533   9.148  1.00 17.29      A    C  
+ATOM    193  CG  LEU A 953      14.969  -1.147   9.802  1.00 17.83      A    C  
+ATOM    194  CD1 LEU A 953      15.209  -1.242  11.298  1.00 20.95      A    C  
+ATOM    195  CD2 LEU A 953      16.069  -0.334   9.183  1.00 17.11      A    C  
+ATOM    196  N   GLU A 954      14.217  -4.824   7.028  1.00 19.06      A    N  
+ATOM    197  CA  GLU A 954      14.517  -6.054   6.258  1.00 20.96      A    C  
+ATOM    198  C   GLU A 954      14.609  -5.749   4.767  1.00 20.50      A    C  
+ATOM    199  O   GLU A 954      15.634  -6.012   4.138  1.00 21.21      A    O  
+ATOM    200  CB  GLU A 954      13.401  -7.057   6.402  1.00 21.98      A    C  
+ATOM    201  CG  GLU A 954      13.321  -7.830   7.658  1.00 27.29      A    C  
+ATOM    202  CD  GLU A 954      12.130  -8.767   7.572  1.00 33.92      A    C  
+ATOM    203  OE1 GLU A 954      12.101  -9.564   6.595  1.00 36.67      A    O  
+ATOM    204  OE2 GLU A 954      11.212  -8.667   8.423  1.00 34.94      A    O  
+ATOM    205  N   ILE A 955      13.540  -5.181   4.222  1.00 19.90      A    N  
+ATOM    206  CA  ILE A 955      13.510  -4.794   2.809  1.00 19.70      A    C  
+ATOM    207  C   ILE A 955      14.711  -3.898   2.465  1.00 19.53      A    C  
+ATOM    208  O   ILE A 955      15.399  -4.135   1.459  1.00 19.01      A    O  
+ATOM    209  CB  ILE A 955      12.143  -4.176   2.424  1.00 19.91      A    C  
+ATOM    210  CG1 ILE A 955      11.039  -5.239   2.467  1.00 21.27      A    C  
+ATOM    211  CG2 ILE A 955      12.208  -3.484   1.069  1.00 18.24      A    C  
+ATOM    212  CD1 ILE A 955       9.660  -4.667   2.389  1.00 24.83      A    C  
+ATOM    213  N   ALA A 956      14.975  -2.892   3.308  1.00 18.89      A    N  
+ATOM    214  CA  ALA A 956      16.082  -1.937   3.123  1.00 19.22      A    C  
+ATOM    215  C   ALA A 956      17.500  -2.446   3.433  1.00 19.57      A    C  
+ATOM    216  O   ALA A 956      18.461  -1.690   3.343  1.00 19.17      A    O  
+ATOM    217  CB  ALA A 956      15.809  -0.632   3.950  1.00 18.14      A    C  
+ATOM    218  N   GLN A 957      17.620  -3.708   3.831  1.00 20.22      A    N  
+ATOM    219  CA  GLN A 957      18.905  -4.294   4.193  1.00 21.37      A    C  
+ATOM    220  C   GLN A 957      19.596  -3.419   5.242  1.00 21.18      A    C  
+ATOM    221  O   GLN A 957      20.784  -3.086   5.128  1.00 21.60      A    O  
+ATOM    222  CB  GLN A 957      19.746  -4.561   2.928  1.00 20.73      A    C  
+ATOM    223  CG  GLN A 957      18.972  -5.415   1.870  1.00 21.88      A    C  
+ATOM    224  CD  GLN A 957      19.811  -5.776   0.625  1.00 25.70      A    C  
+ATOM    225  OE1 GLN A 957      19.351  -6.498  -0.270  1.00 31.58      A    O  
+ATOM    226  NE2 GLN A 957      21.026  -5.251   0.555  1.00 29.87      A    N  
+ATOM    227  N   ASN A 958      18.803  -3.022   6.256  1.00 20.59      A    N  
+ATOM    228  CA  ASN A 958      19.249  -2.232   7.416  1.00 20.10      A    C  
+ATOM    229  C   ASN A 958      19.674  -0.776   7.150  1.00 19.50      A    C  
+ATOM    230  O   ASN A 958      20.182  -0.102   8.037  1.00 18.91      A    O  
+ATOM    231  CB  ASN A 958      20.281  -3.017   8.264  1.00 20.82      A    C  
+ATOM    232  CG  ASN A 958      19.666  -4.225   8.922  1.00 23.32      A    C  
+ATOM    233  OD1 ASN A 958      18.446  -4.258   9.166  1.00 24.18      A    O  
+ATOM    234  ND2 ASN A 958      20.508  -5.253   9.227  1.00 24.54      A    N  
+ATOM    235  N   ASN A 959      19.373  -0.265   5.947  1.00 19.30      A    N  
+ATOM    236  CA  ASN A 959      19.645   1.143   5.638  1.00 19.26      A    C  
+ATOM    237  C   ASN A 959      18.477   1.988   6.176  1.00 18.66      A    C  
+ATOM    238  O   ASN A 959      17.332   1.845   5.702  1.00 17.58      A    O  
+ATOM    239  CB  ASN A 959      19.836   1.336   4.114  1.00 19.54      A    C  
+ATOM    240  CG  ASN A 959      20.173   2.750   3.750  1.00 20.03      A    C  
+ATOM    241  OD1 ASN A 959      19.445   3.664   4.093  1.00 20.86      A    O  
+ATOM    242  ND2 ASN A 959      21.289   2.944   3.046  1.00 21.48      A    N  
+ATOM    243  N   VAL A 960      18.770   2.855   7.154  1.00 17.79      A    N  
+ATOM    244  CA  VAL A 960      17.743   3.633   7.862  1.00 17.46      A    C  
+ATOM    245  C   VAL A 960      17.036   4.590   6.937  1.00 17.34      A    C  
+ATOM    246  O   VAL A 960      15.819   4.682   6.982  1.00 16.71      A    O  
+ATOM    247  CB  VAL A 960      18.296   4.401   9.100  1.00 17.58      A    C  
+ATOM    248  CG1 VAL A 960      17.226   5.391   9.666  1.00 17.58      A    C  
+ATOM    249  CG2 VAL A 960      18.614   3.420  10.173  1.00 18.59      A    C  
+ATOM    250  N   GLU A 961      17.818   5.260   6.081  1.00 18.12      A    N  
+ATOM    251  CA  GLU A 961      17.302   6.244   5.123  1.00 18.73      A    C  
+ATOM    252  C   GLU A 961      16.330   5.565   4.142  1.00 17.37      A    C  
+ATOM    253  O   GLU A 961      15.257   6.080   3.820  1.00 15.69      A    O  
+ATOM    254  CB  GLU A 961      18.479   6.883   4.366  1.00 20.54      A    C  
+ATOM    255  CG  GLU A 961      19.542   7.652   5.219  1.00 25.83      A    C  
+ATOM    256  CD  GLU A 961      20.286   6.835   6.339  1.00 34.48      A    C  
+ATOM    257  OE1 GLU A 961      20.618   5.618   6.174  1.00 33.46      A    O  
+ATOM    258  OE2 GLU A 961      20.574   7.457   7.412  1.00 37.58      A    O  
+ATOM    259  N   VAL A 962      16.696   4.379   3.682  1.00 16.06      A    N  
+ATOM    260  CA  VAL A 962      15.821   3.643   2.740  1.00 14.62      A    C  
+ATOM    261  C   VAL A 962      14.570   3.109   3.422  1.00 13.77      A    C  
+ATOM    262  O   VAL A 962      13.469   3.263   2.888  1.00 12.59      A    O  
+ATOM    263  CB  VAL A 962      16.586   2.517   2.020  1.00 14.95      A    C  
+ATOM    264  CG1 VAL A 962      15.604   1.636   1.219  1.00 16.20      A    C  
+ATOM    265  CG2 VAL A 962      17.646   3.129   1.113  1.00 15.05      A    C  
+ATOM    266  N   ALA A 963      14.725   2.501   4.603  1.00 13.06      A    N  
+ATOM    267  CA  ALA A 963      13.558   2.036   5.372  1.00 12.62      A    C  
+ATOM    268  C   ALA A 963      12.602   3.200   5.638  1.00 13.30      A    C  
+ATOM    269  O   ALA A 963      11.372   3.030   5.594  1.00 12.87      A    O  
+ATOM    270  CB  ALA A 963      14.017   1.460   6.683  1.00 12.30      A    C  
+ATOM    271  N   ARG A 964      13.166   4.363   5.970  1.00 13.98      A    N  
+ATOM    272  CA  ARG A 964      12.335   5.544   6.280  1.00 14.53      A    C  
+ATOM    273  C   ARG A 964      11.527   5.917   5.052  1.00 15.51      A    C  
+ATOM    274  O   ARG A 964      10.322   6.171   5.163  1.00 16.48      A    O  
+ATOM    275  CB  ARG A 964      13.184   6.742   6.742  1.00 14.45      A    C  
+ATOM    276  CG  ARG A 964      12.313   8.033   6.924  1.00 15.17      A    C  
+ATOM    277  CD  ARG A 964      13.161   9.205   7.412  1.00 16.13      A    C  
+ATOM    278  NE  ARG A 964      13.790   8.946   8.709  1.00 18.52      A    N  
+ATOM    279  CZ  ARG A 964      15.095   8.886   8.939  1.00 21.13      A    C  
+ATOM    280  NH1 ARG A 964      15.988   9.052   7.960  1.00 23.08      A    N  
+ATOM    281  NH2 ARG A 964      15.506   8.633  10.165  1.00 23.86      A    N  
+ATOM    282  N   SER A 965      12.179   5.935   3.882  1.00 16.02      A    N  
+ATOM    283  CA  SER A 965      11.463   6.232   2.635  1.00 16.76      A    C  
+ATOM    284  C   SER A 965      10.337   5.235   2.375  1.00 16.38      A    C  
+ATOM    285  O   SER A 965       9.268   5.613   1.915  1.00 16.10      A    O  
+ATOM    286  CB  SER A 965      12.414   6.288   1.441  1.00 16.78      A    C  
+ATOM    287  OG  SER A 965      13.381   7.313   1.601  1.00 18.77      A    O  
+ATOM    288  N   ILE A 966      10.565   3.960   2.688  1.00 16.68      A    N  
+ATOM    289  CA  ILE A 966       9.520   2.951   2.545  1.00 16.83      A    C  
+ATOM    290  C   ILE A 966       8.338   3.233   3.471  1.00 16.76      A    C  
+ATOM    291  O   ILE A 966       7.189   3.230   3.043  1.00 17.67      A    O  
+ATOM    292  CB  ILE A 966      10.076   1.522   2.751  1.00 17.17      A    C  
+ATOM    293  CG1 ILE A 966      11.063   1.174   1.616  1.00 17.80      A    C  
+ATOM    294  CG2 ILE A 966       8.929   0.499   2.906  1.00 16.81      A    C  
+ATOM    295  CD1 ILE A 966      11.973  -0.020   1.936  1.00 16.60      A    C  
+ATOM    296  N   LEU A 967       8.635   3.533   4.731  1.00 17.19      A    N  
+ATOM    297  CA  LEU A 967       7.627   3.764   5.731  1.00 17.32      A    C  
+ATOM    298  C   LEU A 967       6.756   4.987   5.370  1.00 18.40      A    C  
+ATOM    299  O   LEU A 967       5.510   4.943   5.494  1.00 17.81      A    O  
+ATOM    300  CB  LEU A 967       8.310   3.930   7.092  1.00 17.93      A    C  
+ATOM    301  CG  LEU A 967       8.896   2.623   7.660  1.00 17.63      A    C  
+ATOM    302  CD1 LEU A 967       9.919   2.883   8.805  1.00 14.10      A    C  
+ATOM    303  CD2 LEU A 967       7.760   1.644   8.073  1.00 17.92      A    C  
+ATOM    304  N   ARG A 968       7.409   6.044   4.893  1.00 18.46      A    N  
+ATOM    305  CA  ARG A 968       6.708   7.288   4.490  1.00 20.93      A    C  
+ATOM    306  C   ARG A 968       5.846   7.060   3.263  1.00 21.84      A    C  
+ATOM    307  O   ARG A 968       4.677   7.513   3.190  1.00 22.36      A    O  
+ATOM    308  CB  ARG A 968       7.692   8.402   4.171  1.00 20.14      A    C  
+ATOM    309  CG  ARG A 968       8.350   8.960   5.402  1.00 25.01      A    C  
+ATOM    310  CD  ARG A 968       9.139  10.223   5.118  1.00 29.15      A    C  
+ATOM    311  NE  ARG A 968       9.661  10.700   6.389  1.00 33.37      A    N  
+ATOM    312  CZ  ARG A 968      10.520  11.700   6.566  1.00 32.20      A    C  
+ATOM    313  NH1 ARG A 968      10.908  12.008   7.804  1.00 27.89      A    N  
+ATOM    314  NH2 ARG A 968      10.985  12.375   5.523  1.00 33.89      A    N  
+ATOM    315  N   GLU A 969       6.425   6.359   2.300  1.00 22.31      A    N  
+ATOM    316  CA  GLU A 969       5.743   6.109   1.036  1.00 24.33      A    C  
+ATOM    317  C   GLU A 969       4.463   5.289   1.207  1.00 24.53      A    C  
+ATOM    318  O   GLU A 969       3.438   5.560   0.556  1.00 24.35      A    O  
+ATOM    319  CB  GLU A 969       6.678   5.360   0.085  1.00 24.06      A    C  
+ATOM    320  CG  GLU A 969       6.127   5.244  -1.347  1.00 29.10      A    C  
+ATOM    321  CD  GLU A 969       6.044   6.577  -2.082  1.00 34.27      A    C  
+ATOM    322  OE1 GLU A 969       5.378   6.619  -3.129  1.00 39.51      A    O  
+ATOM    323  OE2 GLU A 969       6.639   7.578  -1.637  1.00 37.63      A    O  
+ATOM    324  N   PHE A 970       4.525   4.273   2.052  1.00 24.55      A    N  
+ATOM    325  CA  PHE A 970       3.456   3.286   2.101  1.00 25.97      A    C  
+ATOM    326  C   PHE A 970       2.610   3.345   3.363  1.00 27.21      A    C  
+ATOM    327  O   PHE A 970       1.783   2.479   3.595  1.00 26.50      A    O  
+ATOM    328  CB  PHE A 970       4.023   1.890   1.831  1.00 26.09      A    C  
+ATOM    329  CG  PHE A 970       4.629   1.769   0.463  1.00 26.16      A    C  
+ATOM    330  CD1 PHE A 970       3.808   1.628  -0.664  1.00 26.05      A    C  
+ATOM    331  CD2 PHE A 970       6.009   1.856   0.286  1.00 26.32      A    C  
+ATOM    332  CE1 PHE A 970       4.364   1.557  -1.939  1.00 24.95      A    C  
+ATOM    333  CE2 PHE A 970       6.577   1.763  -1.002  1.00 28.33      A    C  
+ATOM    334  CZ  PHE A 970       5.745   1.613  -2.107  1.00 27.54      A    C  
+ATOM    335  N   ALA A 971       2.812   4.398   4.158  1.00 29.22      A    N  
+ATOM    336  CA  ALA A 971       1.981   4.693   5.334  1.00 30.95      A    C  
+ATOM    337  C   ALA A 971       0.496   4.713   4.985  1.00 32.25      A    C  
+ATOM    338  O   ALA A 971       0.099   5.245   3.938  1.00 32.15      A    O  
+ATOM    339  CB  ALA A 971       2.394   6.027   5.952  1.00 30.98      A    C  
+ATOM    340  N   PHE A 972      -0.302   4.096   5.858  1.00 33.86      A    N  
+ATOM    341  CA  PHE A 972      -1.773   4.142   5.799  1.00 34.87      A    C  
+ATOM    342  C   PHE A 972      -2.341   4.236   7.217  1.00 35.41      A    C  
+ATOM    343  O   PHE A 972      -2.067   3.351   8.036  1.00 35.98      A    O  
+ATOM    344  CB  PHE A 972      -2.356   2.909   5.090  1.00 35.34      A    C  
+ATOM    345  CG  PHE A 972      -3.854   2.735   5.300  1.00 35.30      A    C  
+ATOM    346  CD1 PHE A 972      -4.354   1.620   5.991  1.00 36.88      A    C  
+ATOM    347  CD2 PHE A 972      -4.757   3.690   4.824  1.00 35.91      A    C  
+ATOM    348  CE1 PHE A 972      -5.755   1.436   6.202  1.00 36.25      A    C  
+ATOM    349  CE2 PHE A 972      -6.152   3.528   5.025  1.00 37.16      A    C  
+ATOM    350  CZ  PHE A 972      -6.655   2.390   5.723  1.00 36.52      A    C  
+TER
+ATOM    403  N   MET B   1      20.321  -9.325  38.937  1.00 15.91      B    N  
+ATOM    404  CA  MET B   1      21.299  -9.028  37.853  1.00 16.40      B    C  
+ATOM    405  C   MET B   1      20.905  -7.682  37.267  1.00 15.70      B    C  
+ATOM    406  O   MET B   1      19.831  -7.153  37.582  1.00 16.27      B    O  
+ATOM    407  CB  MET B   1      21.305 -10.119  36.761  1.00 16.69      B    C  
+ATOM    408  CG  MET B   1      20.079 -10.100  35.815  1.00 17.98      B    C  
+ATOM    409  SD  MET B   1      20.020 -11.386  34.565  1.00 19.50      B    S  
+ATOM    410  CE  MET B   1      18.488 -11.049  33.684  1.00 17.01      B    C  
+ATOM    411  N   GLN B   2      21.791  -7.106  36.469  1.00 14.74      B    N  
+ATOM    412  CA  GLN B   2      21.512  -5.795  35.892  1.00 14.23      B    C  
+ATOM    413  C   GLN B   2      21.237  -5.914  34.401  1.00 12.75      B    C  
+ATOM    414  O   GLN B   2      21.849  -6.714  33.695  1.00 13.93      B    O  
+ATOM    415  CB  GLN B   2      22.687  -4.843  36.133  1.00 14.95      B    C  
+ATOM    416  CG  GLN B   2      22.796  -4.411  37.590  1.00 18.19      B    C  
+ATOM    417  CD  GLN B   2      23.895  -3.378  37.781  1.00 22.13      B    C  
+ATOM    418  OE1 GLN B   2      24.858  -3.319  36.991  1.00 23.72      B    O  
+ATOM    419  NE2 GLN B   2      23.733  -2.534  38.778  1.00 24.57      B    N  
+ATOM    420  N   ILE B   3      20.286  -5.118  33.931  1.00 12.78      B    N  
+ATOM    421  CA  ILE B   3      20.130  -4.925  32.491  1.00 11.71      B    C  
+ATOM    422  C   ILE B   3      20.059  -3.410  32.263  1.00 11.58      B    C  
+ATOM    423  O   ILE B   3      19.826  -2.633  33.208  1.00 11.80      B    O  
+ATOM    424  CB  ILE B   3      18.851  -5.654  31.903  1.00 11.23      B    C  
+ATOM    425  CG1 ILE B   3      17.584  -5.070  32.515  1.00 11.17      B    C  
+ATOM    426  CG2 ILE B   3      18.933  -7.205  32.098  1.00  9.27      B    C  
+ATOM    427  CD1 ILE B   3      16.283  -5.463  31.734  1.00 13.21      B    C  
+ATOM    428  N   PHE B   4      20.244  -3.008  31.012  1.00 11.67      B    N  
+ATOM    429  CA  PHE B   4      20.170  -1.599  30.620  1.00 12.26      B    C  
+ATOM    430  C   PHE B   4      19.021  -1.347  29.680  1.00 11.72      B    C  
+ATOM    431  O   PHE B   4      18.667  -2.199  28.896  1.00 12.11      B    O  
+ATOM    432  CB  PHE B   4      21.488  -1.156  29.947  1.00 11.90      B    C  
+ATOM    433  CG  PHE B   4      22.704  -1.530  30.759  1.00 12.69      B    C  
+ATOM    434  CD1 PHE B   4      23.541  -2.564  30.356  1.00 15.11      B    C  
+ATOM    435  CD2 PHE B   4      22.936  -0.902  31.981  1.00 15.48      B    C  
+ATOM    436  CE1 PHE B   4      24.653  -2.943  31.146  1.00 12.97      B    C  
+ATOM    437  CE2 PHE B   4      24.035  -1.287  32.798  1.00 15.06      B    C  
+ATOM    438  CZ  PHE B   4      24.870  -2.308  32.372  1.00 12.98      B    C  
+ATOM    439  N   VAL B   5      18.476  -0.141  29.757  1.00 12.97      B    N  
+ATOM    440  CA  VAL B   5      17.427   0.305  28.835  1.00 12.93      B    C  
+ATOM    441  C   VAL B   5      17.846   1.658  28.252  1.00 12.96      B    C  
+ATOM    442  O   VAL B   5      18.009   2.625  28.978  1.00 14.02      B    O  
+ATOM    443  CB  VAL B   5      16.040   0.423  29.538  1.00 13.18      B    C  
+ATOM    444  CG1 VAL B   5      14.976   0.899  28.508  1.00 13.28      B    C  
+ATOM    445  CG2 VAL B   5      15.622  -0.923  30.172  1.00 12.09      B    C  
+ATOM    446  N   LYS B   6      18.068   1.675  26.947  1.00 12.80      B    N  
+ATOM    447  CA  LYS B   6      18.452   2.871  26.195  1.00 14.00      B    C  
+ATOM    448  C   LYS B   6      17.207   3.571  25.690  1.00 13.97      B    C  
+ATOM    449  O   LYS B   6      16.349   2.923  25.088  1.00 12.79      B    O  
+ATOM    450  CB  LYS B   6      19.285   2.428  25.005  1.00 13.69      B    C  
+ATOM    451  CG  LYS B   6      19.708   3.496  24.002  1.00 20.23      B    C  
+ATOM    452  CD  LYS B   6      20.974   2.989  23.329  1.00 29.71      B    C  
+ATOM    453  CE  LYS B   6      21.015   3.192  21.783  1.00 31.41      B    C  
+ATOM    454  NZ  LYS B   6      21.969   2.227  21.172  1.00 28.51      B    N  
+ATOM    455  N   THR B   7      17.114   4.890  25.926  1.00 13.01      B    N  
+ATOM    456  CA  THR B   7      15.955   5.683  25.458  1.00 13.24      B    C  
+ATOM    457  C   THR B   7      16.374   6.496  24.228  1.00 13.62      B    C  
+ATOM    458  O   THR B   7      17.570   6.659  23.974  1.00 13.94      B    O  
+ATOM    459  CB  THR B   7      15.444   6.644  26.529  1.00 12.98      B    C  
+ATOM    460  OG1 THR B   7      16.372   7.736  26.633  1.00 14.88      B    O  
+ATOM    461  CG2 THR B   7      15.282   5.922  27.921  1.00 14.12      B    C  
+ATOM    462  N   LEU B   8      15.407   7.033  23.483  1.00 13.25      B    N  
+ATOM    463  CA  LEU B   8      15.754   7.760  22.274  1.00 15.24      B    C  
+ATOM    464  C   LEU B   8      16.339   9.148  22.562  1.00 16.60      B    C  
+ATOM    465  O   LEU B   8      16.873   9.799  21.653  1.00 15.75      B    O  
+ATOM    466  CB  LEU B   8      14.545   7.870  21.332  1.00 14.86      B    C  
+ATOM    467  CG  LEU B   8      14.107   6.528  20.732  1.00 15.58      B    C  
+ATOM    468  CD1 LEU B   8      12.753   6.631  20.075  1.00 17.48      B    C  
+ATOM    469  CD2 LEU B   8      15.161   6.117  19.698  1.00 16.07      B    C  
+ATOM    470  N   THR B   9      16.202   9.602  23.805  1.00 18.43      B    N  
+ATOM    471  CA  THR B   9      16.784  10.888  24.216  1.00 20.26      B    C  
+ATOM    472  C   THR B   9      18.248  10.739  24.626  1.00 21.05      B    C  
+ATOM    473  O   THR B   9      18.882  11.714  25.030  1.00 22.09      B    O  
+ATOM    474  CB  THR B   9      15.991  11.564  25.345  1.00 20.11      B    C  
+ATOM    475  OG1 THR B   9      16.061  10.777  26.554  1.00 21.14      B    O  
+ATOM    476  CG2 THR B   9      14.558  11.751  24.910  1.00 19.69      B    C  
+ATOM    477  N   GLY B  10      18.769   9.527  24.482  1.00 19.19      B    N  
+ATOM    478  CA  GLY B  10      20.146   9.197  24.802  1.00 20.20      B    C  
+ATOM    479  C   GLY B  10      20.370   8.687  26.216  1.00 19.93      B    C  
+ATOM    480  O   GLY B  10      21.514   8.465  26.602  1.00 20.74      B    O  
+ATOM    481  N   LYS B  11      19.306   8.554  27.019  1.00 18.89      B    N  
+ATOM    482  CA  LYS B  11      19.500   8.068  28.399  1.00 19.18      B    C  
+ATOM    483  C   LYS B  11      19.715   6.546  28.457  1.00 18.08      B    C  
+ATOM    484  O   LYS B  11      19.099   5.819  27.671  1.00 18.04      B    O  
+ATOM    485  CB  LYS B  11      18.351   8.474  29.346  1.00 19.46      B    C  
+ATOM    486  CG  LYS B  11      18.521   7.807  30.728  1.00 24.05      B    C  
+ATOM    487  CD  LYS B  11      17.949   8.515  31.931  1.00 31.27      B    C  
+ATOM    488  CE  LYS B  11      18.931   8.427  33.159  1.00 33.41      B    C  
+ATOM    489  NZ  LYS B  11      19.517   7.078  33.510  1.00 33.80      B    N  
+ATOM    490  N   THR B  12      20.602   6.091  29.361  1.00 16.97      B    N  
+ATOM    491  CA  THR B  12      20.765   4.664  29.717  1.00 16.20      B    C  
+ATOM    492  C   THR B  12      20.286   4.452  31.164  1.00 16.98      B    C  
+ATOM    493  O   THR B  12      20.892   4.972  32.132  1.00 17.54      B    O  
+ATOM    494  CB  THR B  12      22.215   4.180  29.600  1.00 16.18      B    C  
+ATOM    495  OG1 THR B  12      22.655   4.288  28.241  1.00 15.87      B    O  
+ATOM    496  CG2 THR B  12      22.359   2.692  30.042  1.00 17.82      B    C  
+ATOM    497  N   ILE B  13      19.191   3.713  31.301  1.00 15.35      B    N  
+ATOM    498  CA  ILE B  13      18.602   3.373  32.594  1.00 15.55      B    C  
+ATOM    499  C   ILE B  13      19.157   2.005  32.996  1.00 14.70      B    C  
+ATOM    500  O   ILE B  13      19.183   1.108  32.173  1.00 13.51      B    O  
+ATOM    501  CB  ILE B  13      17.055   3.271  32.470  1.00 15.31      B    C  
+ATOM    502  CG1 ILE B  13      16.469   4.570  31.870  1.00 17.04      B    C  
+ATOM    503  CG2 ILE B  13      16.414   2.926  33.820  1.00 16.42      B    C  
+ATOM    504  CD1 ILE B  13      15.091   4.425  31.274  1.00 19.50      B    C  
+ATOM    505  N   THR B  14      19.614   1.861  34.237  1.00 13.93      B    N  
+ATOM    506  CA  THR B  14      20.043   0.539  34.723  1.00 14.56      B    C  
+ATOM    507  C   THR B  14      18.952  -0.013  35.627  1.00 14.87      B    C  
+ATOM    508  O   THR B  14      18.435   0.696  36.510  1.00 15.34      B    O  
+ATOM    509  CB  THR B  14      21.367   0.617  35.511  1.00 15.33      B    C  
+ATOM    510  OG1 THR B  14      22.364   1.190  34.676  1.00 14.53      B    O  
+ATOM    511  CG2 THR B  14      21.848  -0.795  35.914  1.00 15.54      B    C  
+ATOM    512  N   LEU B  15      18.588  -1.275  35.408  1.00 13.90      B    N  
+ATOM    513  CA  LEU B  15      17.535  -1.891  36.207  1.00 14.97      B    C  
+ATOM    514  C   LEU B  15      18.125  -3.053  36.960  1.00 14.85      B    C  
+ATOM    515  O   LEU B  15      19.019  -3.723  36.445  1.00 14.36      B    O  
+ATOM    516  CB  LEU B  15      16.443  -2.420  35.279  1.00 14.12      B    C  
+ATOM    517  CG  LEU B  15      15.231  -1.579  34.875  1.00 18.21      B    C  
+ATOM    518  CD1 LEU B  15      15.116  -0.048  35.311  1.00 13.78      B    C  
+ATOM    519  CD2 LEU B  15      14.719  -1.962  33.470  1.00 15.04      B    C  
+ATOM    520  N   GLU B  16      17.585  -3.287  38.151  1.00 14.77      B    N  
+ATOM    521  CA  GLU B  16      17.862  -4.469  38.966  1.00 16.25      B    C  
+ATOM    522  C   GLU B  16      16.737  -5.492  38.754  1.00 16.07      B    C  
+ATOM    523  O   GLU B  16      15.584  -5.227  39.081  1.00 17.13      B    O  
+ATOM    524  CB  GLU B  16      17.880  -4.025  40.423  1.00 17.13      B    C  
+ATOM    525  CG  GLU B  16      18.931  -4.662  41.287  1.00 23.20      B    C  
+ATOM    526  CD  GLU B  16      20.347  -4.659  40.685  1.00 23.29      B    C  
+ATOM    527  OE1 GLU B  16      21.108  -3.625  40.657  1.00 25.58      B    O  
+ATOM    528  OE2 GLU B  16      20.690  -5.752  40.256  1.00 24.18      B    O  
+ATOM    529  N   VAL B  17      17.066  -6.629  38.169  1.00 15.60      B    N  
+ATOM    530  CA  VAL B  17      16.038  -7.594  37.731  1.00 15.51      B    C  
+ATOM    531  C   VAL B  17      16.452  -9.035  38.048  1.00 16.38      B    C  
+ATOM    532  O   VAL B  17      17.625  -9.301  38.332  1.00 17.00      B    O  
+ATOM    533  CB  VAL B  17      15.721  -7.452  36.193  1.00 14.95      B    C  
+ATOM    534  CG1 VAL B  17      15.222  -6.034  35.841  1.00 13.62      B    C  
+ATOM    535  CG2 VAL B  17      16.950  -7.822  35.326  1.00 14.38      B    C  
+ATOM    536  N   GLU B  18      15.497  -9.963  37.974  1.00 16.26      B    N  
+ATOM    537  CA  GLU B  18      15.820 -11.380  37.980  1.00 17.82      B    C  
+ATOM    538  C   GLU B  18      15.400 -11.942  36.640  1.00 17.52      B    C  
+ATOM    539  O   GLU B  18      14.523 -11.365  36.004  1.00 16.89      B    O  
+ATOM    540  CB  GLU B  18      15.067 -12.101  39.128  1.00 19.08      B    C  
+ATOM    541  CG  GLU B  18      15.542 -11.721  40.530  1.00 23.64      B    C  
+ATOM    542  CD  GLU B  18      17.028 -11.973  40.789  1.00 28.22      B    C  
+ATOM    543  OE1 GLU B  18      17.675 -12.767  40.078  1.00 34.41      B    O  
+ATOM    544  OE2 GLU B  18      17.567 -11.361  41.717  1.00 32.93      B    O  
+ATOM    545  N   PRO B  19      16.000 -13.079  36.205  1.00 17.76      B    N  
+ATOM    546  CA  PRO B  19      15.601 -13.705  34.948  1.00 17.64      B    C  
+ATOM    547  C   PRO B  19      14.102 -13.986  34.845  1.00 16.53      B    C  
+ATOM    548  O   PRO B  19      13.555 -13.923  33.755  1.00 16.64      B    O  
+ATOM    549  CB  PRO B  19      16.400 -15.025  34.964  1.00 17.83      B    C  
+ATOM    550  CG  PRO B  19      17.640 -14.650  35.706  1.00 20.25      B    C  
+ATOM    551  CD  PRO B  19      17.104 -13.833  36.849  1.00 18.14      B    C  
+ATOM    552  N   SER B  20      13.447 -14.260  35.975  1.00 16.01      B    N  
+ATOM    553  CA  SER B  20      12.006 -14.581  36.005  1.00 16.35      B    C  
+ATOM    554  C   SER B  20      11.091 -13.358  35.996  1.00 16.55      B    C  
+ATOM    555  O   SER B  20       9.862 -13.504  35.968  1.00 15.67      B    O  
+ATOM    556  CB  SER B  20      11.702 -15.445  37.259  1.00 16.18      B    C  
+ATOM    557  OG  SER B  20      12.043 -14.709  38.434  1.00 16.54      B    O  
+ATOM    558  N   ASP B  21      11.659 -12.144  36.052  1.00 16.21      B    N  
+ATOM    559  CA  ASP B  21      10.830 -10.924  36.009  1.00 16.71      B    C  
+ATOM    560  C   ASP B  21      10.072 -10.896  34.687  1.00 16.47      B    C  
+ATOM    561  O   ASP B  21      10.676 -11.103  33.613  1.00 15.25      B    O  
+ATOM    562  CB  ASP B  21      11.670  -9.626  36.155  1.00 16.96      B    C  
+ATOM    563  CG  ASP B  21      12.139  -9.360  37.593  1.00 20.97      B    C  
+ATOM    564  OD1 ASP B  21      11.796 -10.126  38.511  1.00 25.48      B    O  
+ATOM    565  OD2 ASP B  21      12.862  -8.372  37.800  1.00 20.86      B    O  
+ATOM    566  N   THR B  22       8.771 -10.611  34.767  1.00 16.43      B    N  
+ATOM    567  CA  THR B  22       7.955 -10.412  33.564  1.00 16.21      B    C  
+ATOM    568  C   THR B  22       8.250  -9.091  32.916  1.00 15.80      B    C  
+ATOM    569  O   THR B  22       8.744  -8.196  33.574  1.00 14.79      B    O  
+ATOM    570  CB  THR B  22       6.443 -10.454  33.847  1.00 17.05      B    C  
+ATOM    571  OG1 THR B  22       6.044  -9.344  34.666  1.00 17.18      B    O  
+ATOM    572  CG2 THR B  22       6.110 -11.763  34.518  1.00 19.08      B    C  
+ATOM    573  N   ILE B  23       7.883  -8.953  31.642  1.00 14.89      B    N  
+ATOM    574  CA  ILE B  23       8.051  -7.697  30.942  1.00 15.50      B    C  
+ATOM    575  C   ILE B  23       7.244  -6.592  31.655  1.00 15.93      B    C  
+ATOM    576  O   ILE B  23       7.703  -5.453  31.758  1.00 15.88      B    O  
+ATOM    577  CB  ILE B  23       7.691  -7.825  29.446  1.00 15.10      B    C  
+ATOM    578  CG1 ILE B  23       8.600  -8.868  28.757  1.00 15.06      B    C  
+ATOM    579  CG2 ILE B  23       7.818  -6.463  28.726  1.00 16.29      B    C  
+ATOM    580  CD1 ILE B  23      10.102  -8.661  29.000  1.00 15.53      B    C  
+ATOM    581  N   GLU B  24       6.063  -6.930  32.170  1.00 15.42      B    N  
+ATOM    582  CA  GLU B  24       5.291  -5.936  32.917  1.00 17.03      B    C  
+ATOM    583  C   GLU B  24       6.033  -5.475  34.183  1.00 16.28      B    C  
+ATOM    584  O   GLU B  24       6.012  -4.289  34.507  1.00 16.62      B    O  
+ATOM    585  CB  GLU B  24       3.891  -6.472  33.265  1.00 17.92      B    C  
+ATOM    586  CG  GLU B  24       2.949  -5.431  33.925  1.00 23.25      B    C  
+ATOM    587  CD  GLU B  24       2.451  -4.325  32.966  1.00 26.62      B    C  
+ATOM    588  OE1 GLU B  24       2.527  -4.438  31.729  1.00 29.92      B    O  
+ATOM    589  OE2 GLU B  24       1.962  -3.307  33.467  1.00 30.11      B    O  
+ATOM    590  N   ASN B  25       6.655  -6.409  34.899  1.00 16.22      B    N  
+ATOM    591  CA  ASN B  25       7.526  -6.083  36.031  1.00 16.41      B    C  
+ATOM    592  C   ASN B  25       8.602  -5.061  35.587  1.00 15.60      B    C  
+ATOM    593  O   ASN B  25       8.905  -4.097  36.306  1.00 15.08      B    O  
+ATOM    594  CB  ASN B  25       8.282  -7.327  36.564  1.00 16.96      B    C  
+ATOM    595  CG  ASN B  25       7.413  -8.334  37.363  1.00 21.32      B    C  
+ATOM    596  OD1 ASN B  25       7.842  -9.512  37.609  1.00 22.35      B    O  
+ATOM    597  ND2 ASN B  25       6.232  -7.910  37.773  1.00 21.97      B    N  
+ATOM    598  N   VAL B  26       9.227  -5.328  34.436  1.00 14.67      B    N  
+ATOM    599  CA  VAL B  26      10.305  -4.467  33.933  1.00 14.54      B    C  
+ATOM    600  C   VAL B  26       9.775  -3.046  33.646  1.00 15.03      B    C  
+ATOM    601  O   VAL B  26      10.411  -2.029  33.993  1.00 14.94      B    O  
+ATOM    602  CB  VAL B  26      10.979  -5.095  32.701  1.00 14.22      B    C  
+ATOM    603  CG1 VAL B  26      11.804  -4.071  31.936  1.00 15.08      B    C  
+ATOM    604  CG2 VAL B  26      11.841  -6.296  33.129  1.00 15.55      B    C  
+ATOM    605  N   LYS B  27       8.605  -2.991  33.020  1.00 14.54      B    N  
+ATOM    606  CA  LYS B  27       7.909  -1.722  32.764  1.00 14.54      B    C  
+ATOM    607  C   LYS B  27       7.617  -0.940  34.046  1.00 15.23      B    C  
+ATOM    608  O   LYS B  27       7.796   0.282  34.094  1.00 15.55      B    O  
+ATOM    609  CB  LYS B  27       6.620  -2.007  31.995  1.00 15.49      B    C  
+ATOM    610  CG  LYS B  27       6.895  -2.394  30.518  1.00 14.74      B    C  
+ATOM    611  CD  LYS B  27       5.561  -2.647  29.710  1.00 14.76      B    C  
+ATOM    612  CE  LYS B  27       5.846  -3.019  28.255  1.00 15.49      B    C  
+ATOM    613  NZ  LYS B  27       4.525  -2.903  27.576  1.00 21.95      B    N  
+ATOM    614  N   ALA B  28       7.185  -1.660  35.081  1.00 14.94      B    N  
+ATOM    615  CA  ALA B  28       6.938  -1.087  36.411  1.00 15.55      B    C  
+ATOM    616  C   ALA B  28       8.223  -0.495  37.024  1.00 15.22      B    C  
+ATOM    617  O   ALA B  28       8.191   0.585  37.606  1.00 15.26      B    O  
+ATOM    618  CB  ALA B  28       6.317  -2.161  37.330  1.00 16.07      B    C  
+ATOM    619  N   LYS B  29       9.342  -1.204  36.892  1.00 14.81      B    N  
+ATOM    620  CA  LYS B  29      10.652  -0.682  37.334  1.00 14.63      B    C  
+ATOM    621  C   LYS B  29      11.085   0.565  36.579  1.00 15.05      B    C  
+ATOM    622  O   LYS B  29      11.622   1.500  37.157  1.00 14.93      B    O  
+ATOM    623  CB  LYS B  29      11.731  -1.764  37.181  1.00 14.83      B    C  
+ATOM    624  CG  LYS B  29      11.565  -2.939  38.133  1.00 15.17      B    C  
+ATOM    625  CD  LYS B  29      12.550  -4.041  37.802  1.00 17.16      B    C  
+ATOM    626  CE  LYS B  29      12.213  -5.304  38.547  1.00 20.24      B    C  
+ATOM    627  NZ  LYS B  29      12.605  -5.104  39.938  1.00 23.73      B    N  
+ATOM    628  N   ILE B  30      10.886   0.573  35.270  1.00 15.34      B    N  
+ATOM    629  CA  ILE B  30      11.157   1.768  34.476  1.00 15.65      B    C  
+ATOM    630  C   ILE B  30      10.274   2.938  34.931  1.00 17.37      B    C  
+ATOM    631  O   ILE B  30      10.749   4.083  35.077  1.00 18.37      B    O  
+ATOM    632  CB  ILE B  30      10.946   1.490  32.980  1.00 15.67      B    C  
+ATOM    633  CG1 ILE B  30      11.958   0.455  32.485  1.00 15.70      B    C  
+ATOM    634  CG2 ILE B  30      11.060   2.804  32.162  1.00 15.16      B    C  
+ATOM    635  CD1 ILE B  30      11.792   0.123  31.004  1.00 11.25      B    C  
+ATOM    636  N   GLN B  31       9.004   2.663  35.178  1.00 18.29      B    N  
+ATOM    637  CA  GLN B  31       8.119   3.688  35.755  1.00 20.51      B    C  
+ATOM    638  C   GLN B  31       8.627   4.220  37.100  1.00 21.50      B    C  
+ATOM    639  O   GLN B  31       8.598   5.417  37.319  1.00 21.57      B    O  
+ATOM    640  CB  GLN B  31       6.713   3.131  35.943  1.00 20.55      B    C  
+ATOM    641  CG  GLN B  31       5.721   4.104  36.593  1.00 22.20      B    C  
+ATOM    642  CD  GLN B  31       4.377   3.475  36.784  1.00 22.00      B    C  
+ATOM    643  OE1 GLN B  31       4.271   2.268  36.997  1.00 26.92      B    O  
+ATOM    644  NE2 GLN B  31       3.329   4.275  36.685  1.00 23.37      B    N  
+ATOM    645  N   ASP B  32       9.039   3.329  38.004  1.00 22.74      B    N  
+ATOM    646  CA  ASP B  32       9.551   3.744  39.332  1.00 25.02      B    C  
+ATOM    647  C   ASP B  32      10.720   4.673  39.203  1.00 26.50      B    C  
+ATOM    648  O   ASP B  32      10.798   5.683  39.902  1.00 26.87      B    O  
+ATOM    649  CB  ASP B  32       9.944   2.548  40.191  1.00 25.21      B    C  
+ATOM    650  CG  ASP B  32       8.746   1.744  40.632  1.00 26.49      B    C  
+ATOM    651  OD1 ASP B  32       8.930   0.636  41.159  1.00 28.74      B    O  
+ATOM    652  OD2 ASP B  32       7.607   2.221  40.446  1.00 28.32      B    O  
+ATOM    653  N   LYS B  33      11.632   4.380  38.292  1.00 28.14      B    N  
+ATOM    654  CA  LYS B  33      12.768   5.278  38.214  1.00 30.00      B    C  
+ATOM    655  C   LYS B  33      12.706   6.460  37.225  1.00 30.34      B    C  
+ATOM    656  O   LYS B  33      13.441   7.432  37.409  1.00 30.91      B    O  
+ATOM    657  CB  LYS B  33      14.088   4.523  38.217  1.00 30.67      B    C  
+ATOM    658  CG  LYS B  33      14.464   3.806  36.989  1.00 31.19      B    C  
+ATOM    659  CD  LYS B  33      15.953   3.581  37.087  1.00 32.07      B    C  
+ATOM    660  CE  LYS B  33      16.342   2.813  38.335  1.00 31.66      B    C  
+ATOM    661  NZ  LYS B  33      17.812   2.883  38.485  1.00 31.25      B    N  
+ATOM    662  N   GLU B  34      11.787   6.414  36.262  1.00 30.72      B    N  
+ATOM    663  CA  GLU B  34      11.649   7.453  35.240  1.00 31.62      B    C  
+ATOM    664  C   GLU B  34      10.294   8.164  35.125  1.00 31.65      B    C  
+ATOM    665  O   GLU B  34      10.196   9.194  34.462  1.00 32.00      B    O  
+ATOM    666  CB  GLU B  34      12.047   6.886  33.867  1.00 32.17      B    C  
+ATOM    667  CG  GLU B  34      13.501   6.419  33.817  1.00 32.97      B    C  
+ATOM    668  CD  GLU B  34      14.459   7.569  33.652  1.00 37.21      B    C  
+ATOM    669  OE1 GLU B  34      14.128   8.471  32.841  1.00 38.91      B    O  
+ATOM    670  OE2 GLU B  34      15.519   7.586  34.331  1.00 37.72      B    O  
+ATOM    671  N   GLY B  35       9.245   7.618  35.727  1.00 31.32      B    N  
+ATOM    672  CA  GLY B  35       7.917   8.229  35.617  1.00 31.36      B    C  
+ATOM    673  C   GLY B  35       7.029   7.882  34.430  1.00 31.77      B    C  
+ATOM    674  O   GLY B  35       5.921   8.424  34.301  1.00 32.59      B    O  
+ATOM    675  N   ILE B  36       7.478   6.972  33.564  1.00 31.04      B    N  
+ATOM    676  CA  ILE B  36       6.678   6.585  32.409  1.00 30.20      B    C  
+ATOM    677  C   ILE B  36       5.754   5.436  32.767  1.00 29.37      B    C  
+ATOM    678  O   ILE B  36       6.252   4.397  33.197  1.00 29.40      B    O  
+ATOM    679  CB  ILE B  36       7.576   6.132  31.218  1.00 30.44      B    C  
+ATOM    680  CG1 ILE B  36       8.696   7.150  30.982  1.00 31.04      B    C  
+ATOM    681  CG2 ILE B  36       6.702   5.904  29.954  1.00 29.85      B    C  
+ATOM    682  CD1 ILE B  36      10.019   6.576  30.547  1.00 30.80      B    C  
+ATOM    683  N   PRO B  37       4.419   5.603  32.567  1.00 28.29      B    N  
+ATOM    684  CA  PRO B  37       3.463   4.528  32.750  1.00 27.75      B    C  
+ATOM    685  C   PRO B  37       3.795   3.353  31.832  1.00 26.72      B    C  
+ATOM    686  O   PRO B  37       4.243   3.579  30.699  1.00 25.06      B    O  
+ATOM    687  CB  PRO B  37       2.131   5.160  32.341  1.00 27.98      B    C  
+ATOM    688  CG  PRO B  37       2.349   6.638  32.572  1.00 29.61      B    C  
+ATOM    689  CD  PRO B  37       3.748   6.847  32.141  1.00 29.11      B    C  
+ATOM    690  N   PRO B  38       3.630   2.112  32.343  1.00 26.76      B    N  
+ATOM    691  CA  PRO B  38       3.782   0.895  31.552  1.00 27.16      B    C  
+ATOM    692  C   PRO B  38       3.072   0.916  30.191  1.00 28.28      B    C  
+ATOM    693  O   PRO B  38       3.617   0.388  29.233  1.00 28.29      B    O  
+ATOM    694  CB  PRO B  38       3.233  -0.182  32.477  1.00 27.53      B    C  
+ATOM    695  CG  PRO B  38       3.655   0.308  33.833  1.00 27.04      B    C  
+ATOM    696  CD  PRO B  38       3.378   1.796  33.767  1.00 26.73      B    C  
+ATOM    697  N   ASP B  39       1.892   1.534  30.082  1.00 29.12      B    N  
+ATOM    698  CA  ASP B  39       1.203   1.526  28.784  1.00 29.42      B    C  
+ATOM    699  C   ASP B  39       1.763   2.486  27.734  1.00 28.73      B    C  
+ATOM    700  O   ASP B  39       1.391   2.397  26.552  1.00 30.24      B    O  
+ATOM    701  CB  ASP B  39      -0.316   1.689  28.901  1.00 30.44      B    C  
+ATOM    702  CG  ASP B  39      -0.711   2.815  29.777  1.00 31.39      B    C  
+ATOM    703  OD1 ASP B  39      -1.710   2.618  30.475  1.00 34.65      B    O  
+ATOM    704  OD2 ASP B  39      -0.037   3.874  29.804  1.00 33.73      B    O  
+ATOM    705  N   GLN B  40       2.624   3.407  28.143  1.00 27.04      B    N  
+ATOM    706  CA  GLN B  40       3.356   4.207  27.169  1.00 25.59      B    C  
+ATOM    707  C   GLN B  40       4.691   3.622  26.712  1.00 22.77      B    C  
+ATOM    708  O   GLN B  40       5.397   4.256  25.942  1.00 21.80      B    O  
+ATOM    709  CB  GLN B  40       3.539   5.623  27.659  1.00 26.47      B    C  
+ATOM    710  CG  GLN B  40       2.194   6.356  27.593  1.00 30.34      B    C  
+ATOM    711  CD  GLN B  40       2.044   7.350  28.667  1.00 33.09      B    C  
+ATOM    712  OE1 GLN B  40       0.974   7.437  29.300  1.00 38.76      B    O  
+ATOM    713  NE2 GLN B  40       3.100   8.128  28.908  1.00 34.76      B    N  
+ATOM    714  N   GLN B  41       5.010   2.422  27.169  1.00 18.59      B    N  
+ATOM    715  CA  GLN B  41       6.344   1.873  26.962  1.00 16.63      B    C  
+ATOM    716  C   GLN B  41       6.296   0.780  25.884  1.00 16.44      B    C  
+ATOM    717  O   GLN B  41       5.459  -0.128  25.926  1.00 17.03      B    O  
+ATOM    718  CB  GLN B  41       6.861   1.288  28.272  1.00 15.78      B    C  
+ATOM    719  CG  GLN B  41       7.216   2.349  29.341  1.00 14.03      B    C  
+ATOM    720  CD  GLN B  41       7.708   1.710  30.597  1.00 17.41      B    C  
+ATOM    721  OE1 GLN B  41       8.464   0.736  30.554  1.00 14.32      B    O  
+ATOM    722  NE2 GLN B  41       7.260   2.236  31.749  1.00 16.33      B    N  
+ATOM    723  N   ARG B  42       7.201   0.852  24.926  1.00 16.11      B    N  
+ATOM    724  CA  ARG B  42       7.443  -0.316  24.072  1.00 15.66      B    C  
+ATOM    725  C   ARG B  42       8.908  -0.692  24.229  1.00 15.54      B    C  
+ATOM    726  O   ARG B  42       9.776   0.192  24.132  1.00 14.66      B    O  
+ATOM    727  CB  ARG B  42       7.139   0.019  22.624  1.00 17.32      B    C  
+ATOM    728  CG  ARG B  42       5.684   0.346  22.378  1.00 21.67      B    C  
+ATOM    729  CD  ARG B  42       4.786  -0.854  22.733  1.00 26.53      B    C  
+ATOM    730  NE  ARG B  42       3.425  -0.485  22.379  1.00 33.24      B    N  
+ATOM    731  CZ  ARG B  42       2.576   0.130  23.197  1.00 35.30      B    C  
+ATOM    732  NH1 ARG B  42       2.911   0.411  24.452  1.00 36.06      B    N  
+ATOM    733  NH2 ARG B  42       1.381   0.468  22.743  1.00 38.14      B    N  
+ATOM    734  N   LEU B  43       9.175  -1.975  24.485  1.00 14.42      B    N  
+ATOM    735  CA  LEU B  43      10.552  -2.492  24.637  1.00 13.08      B    C  
+ATOM    736  C   LEU B  43      10.942  -3.463  23.511  1.00 14.56      B    C  
+ATOM    737  O   LEU B  43      10.197  -4.406  23.174  1.00 15.26      B    O  
+ATOM    738  CB  LEU B  43      10.703  -3.138  26.018  1.00 13.28      B    C  
+ATOM    739  CG  LEU B  43      10.553  -2.228  27.258  1.00 11.40      B    C  
+ATOM    740  CD1 LEU B  43      10.383  -3.118  28.538  1.00 11.57      B    C  
+ATOM    741  CD2 LEU B  43      11.809  -1.326  27.362  1.00 12.18      B    C  
+ATOM    742  N   ILE B  44      12.116  -3.226  22.950  1.00 14.10      B    N  
+ATOM    743  CA  ILE B  44      12.657  -3.927  21.798  1.00 15.53      B    C  
+ATOM    744  C   ILE B  44      13.939  -4.626  22.266  1.00 14.99      B    C  
+ATOM    745  O   ILE B  44      14.827  -3.998  22.850  1.00 14.40      B    O  
+ATOM    746  CB  ILE B  44      13.020  -2.926  20.653  1.00 15.41      B    C  
+ATOM    747  CG1 ILE B  44      11.792  -2.097  20.236  1.00 17.78      B    C  
+ATOM    748  CG2 ILE B  44      13.679  -3.612  19.426  1.00 16.49      B    C  
+ATOM    749  CD1 ILE B  44      10.537  -2.943  19.936  1.00 16.67      B    C  
+ATOM    750  N   PHE B  45      14.049  -5.907  21.977  1.00 14.59      B    N  
+ATOM    751  CA  PHE B  45      15.312  -6.597  22.180  1.00 15.95      B    C  
+ATOM    752  C   PHE B  45      15.434  -7.694  21.147  1.00 15.76      B    C  
+ATOM    753  O   PHE B  45      14.484  -8.479  20.929  1.00 16.96      B    O  
+ATOM    754  CB  PHE B  45      15.438  -7.165  23.609  1.00 16.29      B    C  
+ATOM    755  CG  PHE B  45      16.732  -7.938  23.858  1.00 17.30      B    C  
+ATOM    756  CD1 PHE B  45      17.930  -7.265  24.073  1.00 16.45      B    C  
+ATOM    757  CD2 PHE B  45      16.740  -9.343  23.825  1.00 18.21      B    C  
+ATOM    758  CE1 PHE B  45      19.132  -7.972  24.295  1.00 18.52      B    C  
+ATOM    759  CE2 PHE B  45      17.926 -10.054  24.048  1.00 21.91      B    C  
+ATOM    760  CZ  PHE B  45      19.125  -9.370  24.266  1.00 19.60      B    C  
+ATOM    761  N   ALA B  46      16.586  -7.716  20.494  1.00 16.30      B    N  
+ATOM    762  CA  ALA B  46      16.955  -8.778  19.550  1.00 17.28      B    C  
+ATOM    763  C   ALA B  46      15.897  -8.954  18.449  1.00 17.99      B    C  
+ATOM    764  O   ALA B  46      15.427 -10.078  18.167  1.00 18.58      B    O  
+ATOM    765  CB  ALA B  46      17.205 -10.078  20.321  1.00 17.19      B    C  
+ATOM    766  N   GLY B  47      15.514  -7.831  17.833  1.00 17.29      B    N  
+ATOM    767  CA  GLY B  47      14.511  -7.808  16.754  1.00 17.86      B    C  
+ATOM    768  C   GLY B  47      13.097  -8.229  17.153  1.00 17.41      B    C  
+ATOM    769  O   GLY B  47      12.301  -8.620  16.297  1.00 18.26      B    O  
+ATOM    770  N   LYS B  48      12.793  -8.177  18.445  1.00 17.51      B    N  
+ATOM    771  CA  LYS B  48      11.472  -8.524  18.963  1.00 18.45      B    C  
+ATOM    772  C   LYS B  48      10.888  -7.429  19.844  1.00 19.17      B    C  
+ATOM    773  O   LYS B  48      11.634  -6.705  20.532  1.00 18.35      B    O  
+ATOM    774  CB  LYS B  48      11.531  -9.830  19.756  1.00 19.20      B    C  
+ATOM    775  CG  LYS B  48      11.712 -11.093  18.899  1.00 20.13      B    C  
+ATOM    776  CD  LYS B  48      12.024 -12.281  19.801  1.00 24.25      B    C  
+ATOM    777  CE  LYS B  48      13.317 -12.025  20.563  1.00 27.33      B    C  
+ATOM    778  NZ  LYS B  48      14.511 -12.343  19.708  1.00 30.69      B    N  
+ATOM    779  N   GLN B  49       9.564  -7.284  19.806  1.00 18.99      B    N  
+ATOM    780  CA  GLN B  49       8.897  -6.375  20.719  1.00 20.14      B    C  
+ATOM    781  C   GLN B  49       8.431  -7.235  21.895  1.00 20.60      B    C  
+ATOM    782  O   GLN B  49       7.759  -8.245  21.713  1.00 21.08      B    O  
+ATOM    783  CB  GLN B  49       7.737  -5.635  20.039  1.00 20.15      B    C  
+ATOM    784  CG  GLN B  49       7.228  -4.434  20.869  1.00 22.50      B    C  
+ATOM    785  CD  GLN B  49       6.088  -3.708  20.192  1.00 22.28      B    C  
+ATOM    786  OE1 GLN B  49       5.001  -4.284  19.992  1.00 30.17      B    O  
+ATOM    787  NE2 GLN B  49       6.304  -2.449  19.845  1.00 19.72      B    N  
+ATOM    788  N   LEU B  50       8.815  -6.849  23.101  1.00 19.44      B    N  
+ATOM    789  CA  LEU B  50       8.647  -7.704  24.277  1.00 19.67      B    C  
+ATOM    790  C   LEU B  50       7.212  -7.659  24.809  1.00 20.08      B    C  
+ATOM    791  O   LEU B  50       6.690  -6.594  25.055  1.00 19.17      B    O  
+ATOM    792  CB  LEU B  50       9.649  -7.300  25.367  1.00 17.99      B    C  
+ATOM    793  CG  LEU B  50      11.093  -7.247  24.870  1.00 18.50      B    C  
+ATOM    794  CD1 LEU B  50      12.069  -6.950  26.045  1.00 17.08      B    C  
+ATOM    795  CD2 LEU B  50      11.521  -8.499  24.100  1.00 19.32      B    C  
+ATOM    796  N   GLU B  51       6.612  -8.835  25.008  1.00 20.34      B    N  
+ATOM    797  CA  GLU B  51       5.221  -8.965  25.481  1.00 21.72      B    C  
+ATOM    798  C   GLU B  51       5.084  -9.063  27.004  1.00 22.57      B    C  
+ATOM    799  O   GLU B  51       5.860  -9.760  27.658  1.00 22.17      B    O  
+ATOM    800  CB  GLU B  51       4.576 -10.210  24.853  1.00 21.60      B    C  
+ATOM    801  CG  GLU B  51       4.343 -10.091  23.396  1.00 24.66      B    C  
+ATOM    802  CD  GLU B  51       3.899 -11.422  22.782  1.00 30.94      B    C  
+ATOM    803  OE1 GLU B  51       3.330 -12.273  23.522  1.00 30.67      B    O  
+ATOM    804  OE2 GLU B  51       4.147 -11.603  21.574  1.00 33.57      B    O  
+ATOM    805  N   ASP B  52       4.046  -8.427  27.551  1.00 23.58      B    N  
+ATOM    806  CA  ASP B  52       3.909  -8.196  29.013  1.00 24.76      B    C  
+ATOM    807  C   ASP B  52       3.977  -9.415  29.917  1.00 24.35      B    C  
+ATOM    808  O   ASP B  52       4.549  -9.329  31.009  1.00 23.01      B    O  
+ATOM    809  CB  ASP B  52       2.578  -7.550  29.334  1.00 26.18      B    C  
+ATOM    810  CG  ASP B  52       2.565  -6.071  29.097  1.00 28.70      B    C  
+ATOM    811  OD1 ASP B  52       1.466  -5.540  29.270  1.00 33.62      B    O  
+ATOM    812  OD2 ASP B  52       3.599  -5.438  28.745  1.00 32.48      B    O  
+ATOM    813  N   GLY B  53       3.332 -10.516  29.508  1.00 23.26      B    N  
+ATOM    814  CA  GLY B  53       3.204 -11.677  30.401  1.00 23.37      B    C  
+ATOM    815  C   GLY B  53       4.368 -12.642  30.378  1.00 23.32      B    C  
+ATOM    816  O   GLY B  53       4.415 -13.588  31.188  1.00 24.92      B    O  
+ATOM    817  N   ARG B  54       5.309 -12.414  29.459  1.00 21.54      B    N  
+ATOM    818  CA  ARG B  54       6.501 -13.259  29.294  1.00 19.86      B    C  
+ATOM    819  C   ARG B  54       7.608 -12.678  30.153  1.00 19.28      B    C  
+ATOM    820  O   ARG B  54       7.490 -11.541  30.628  1.00 19.24      B    O  
+ATOM    821  CB  ARG B  54       6.943 -13.275  27.831  1.00 20.00      B    C  
+ATOM    822  CG  ARG B  54       5.771 -13.569  26.903  1.00 23.44      B    C  
+ATOM    823  CD  ARG B  54       6.116 -14.363  25.709  1.00 24.41      B    C  
+ATOM    824  NE  ARG B  54       4.941 -14.451  24.839  1.00 28.73      B    N  
+ATOM    825  CZ  ARG B  54       4.102 -15.480  24.788  1.00 29.09      B    C  
+ATOM    826  NH1 ARG B  54       3.070 -15.436  23.949  1.00 29.99      B    N  
+ATOM    827  NH2 ARG B  54       4.283 -16.551  25.561  1.00 29.67      B    N  
+ATOM    828  N   THR B  55       8.657 -13.450  30.369  1.00 17.51      B    N  
+ATOM    829  CA  THR B  55       9.722 -13.024  31.270  1.00 16.43      B    C  
+ATOM    830  C   THR B  55      10.960 -12.647  30.477  1.00 15.25      B    C  
+ATOM    831  O   THR B  55      11.051 -12.931  29.282  1.00 15.23      B    O  
+ATOM    832  CB  THR B  55      10.101 -14.118  32.226  1.00 15.82      B    C  
+ATOM    833  OG1 THR B  55      10.629 -15.210  31.461  1.00 17.34      B    O  
+ATOM    834  CG2 THR B  55       8.832 -14.591  33.020  1.00 18.65      B    C  
+ATOM    835  N   LEU B  56      11.920 -12.012  31.146  1.00 14.38      B    N  
+ATOM    836  CA  LEU B  56      13.206 -11.703  30.486  1.00 13.29      B    C  
+ATOM    837  C   LEU B  56      13.842 -12.960  29.914  1.00 13.81      B    C  
+ATOM    838  O   LEU B  56      14.292 -12.961  28.762  1.00 13.68      B    O  
+ATOM    839  CB  LEU B  56      14.146 -11.035  31.477  1.00 12.80      B    C  
+ATOM    840  CG  LEU B  56      13.695  -9.650  31.940  1.00 14.86      B    C  
+ATOM    841  CD1 LEU B  56      14.649  -9.263  33.090  1.00 13.74      B    C  
+ATOM    842  CD2 LEU B  56      13.817  -8.641  30.797  1.00 14.17      B    C  
+ATOM    843  N   SER B  57      13.838 -14.043  30.709  1.00 13.54      B    N  
+ATOM    844  CA  SER B  57      14.412 -15.299  30.300  1.00 15.80      B    C  
+ATOM    845  C   SER B  57      13.737 -15.922  29.076  1.00 15.57      B    C  
+ATOM    846  O   SER B  57      14.411 -16.543  28.275  1.00 16.68      B    O  
+ATOM    847  CB  SER B  57      14.465 -16.280  31.481  1.00 16.71      B    C  
+ATOM    848  OG  SER B  57      15.429 -15.800  32.423  1.00 21.58      B    O  
+ATOM    849  N   ASP B  58      12.435 -15.713  28.912  1.00 14.80      B    N  
+ATOM    850  CA  ASP B  58      11.730 -16.232  27.721  1.00 15.95      B    C  
+ATOM    851  C   ASP B  58      12.318 -15.650  26.427  1.00 16.24      B    C  
+ATOM    852  O   ASP B  58      12.256 -16.276  25.365  1.00 15.94      B    O  
+ATOM    853  CB  ASP B  58      10.253 -15.909  27.796  1.00 14.27      B    C  
+ATOM    854  CG  ASP B  58       9.511 -16.729  28.865  1.00 16.32      B    C  
+ATOM    855  OD1 ASP B  58       8.463 -16.253  29.282  1.00 17.61      B    O  
+ATOM    856  OD2 ASP B  58       9.965 -17.807  29.300  1.00 16.01      B    O  
+ATOM    857  N   TYR B  59      12.901 -14.454  26.541  1.00 16.79      B    N  
+ATOM    858  CA  TYR B  59      13.594 -13.794  25.419  1.00 17.79      B    C  
+ATOM    859  C   TYR B  59      15.113 -13.944  25.443  1.00 18.93      B    C  
+ATOM    860  O   TYR B  59      15.811 -13.218  24.715  1.00 20.93      B    O  
+ATOM    861  CB  TYR B  59      13.237 -12.316  25.417  1.00 17.79      B    C  
+ATOM    862  CG  TYR B  59      11.780 -12.078  25.121  1.00 16.31      B    C  
+ATOM    863  CD1 TYR B  59      10.899 -11.678  26.108  1.00 17.56      B    C  
+ATOM    864  CD2 TYR B  59      11.294 -12.240  23.835  1.00 16.66      B    C  
+ATOM    865  CE1 TYR B  59       9.551 -11.461  25.821  1.00 16.84      B    C  
+ATOM    866  CE2 TYR B  59       9.925 -12.056  23.534  1.00 16.51      B    C  
+ATOM    867  CZ  TYR B  59       9.075 -11.659  24.540  1.00 17.97      B    C  
+ATOM    868  OH  TYR B  59       7.755 -11.434  24.231  1.00 18.36      B    O  
+ATOM    869  N   ASN B  60      15.628 -14.868  26.250  1.00 18.82      B    N  
+ATOM    870  CA  ASN B  60      17.072 -15.090  26.398  1.00 19.89      B    C  
+ATOM    871  C   ASN B  60      17.818 -13.767  26.714  1.00 19.88      B    C  
+ATOM    872  O   ASN B  60      18.980 -13.540  26.302  1.00 21.50      B    O  
+ATOM    873  CB  ASN B  60      17.637 -15.829  25.175  1.00 20.49      B    C  
+ATOM    874  CG  ASN B  60      18.622 -16.932  25.548  1.00 25.38      B    C  
+ATOM    875  OD1 ASN B  60      19.299 -17.489  24.680  1.00 30.47      B    O  
+ATOM    876  ND2 ASN B  60      18.740 -17.229  26.845  1.00 27.83      B    N  
+ATOM    877  N   ILE B  61      17.130 -12.880  27.428  1.00 18.78      B    N  
+ATOM    878  CA  ILE B  61      17.738 -11.650  27.962  1.00 17.96      B    C  
+ATOM    879  C   ILE B  61      18.584 -12.006  29.198  1.00 18.30      B    C  
+ATOM    880  O   ILE B  61      18.084 -12.504  30.202  1.00 17.90      B    O  
+ATOM    881  CB  ILE B  61      16.674 -10.605  28.274  1.00 17.14      B    C  
+ATOM    882  CG1 ILE B  61      15.984 -10.131  26.990  1.00 18.25      B    C  
+ATOM    883  CG2 ILE B  61      17.239  -9.383  29.018  1.00 16.21      B    C  
+ATOM    884  CD1 ILE B  61      14.724  -9.337  27.289  1.00 16.05      B    C  
+ATOM    885  N   GLN B  62      19.889 -11.782  29.095  1.00 19.14      B    N  
+ATOM    886  CA  GLN B  62      20.822 -12.162  30.141  1.00 19.96      B    C  
+ATOM    887  C   GLN B  62      21.397 -10.917  30.822  1.00 17.75      B    C  
+ATOM    888  O   GLN B  62      21.132  -9.801  30.382  1.00 17.73      B    O  
+ATOM    889  CB  GLN B  62      21.921 -13.074  29.546  1.00 19.98      B    C  
+ATOM    890  CG  GLN B  62      21.415 -14.518  29.228  1.00 24.03      B    C  
+ATOM    891  CD  GLN B  62      22.538 -15.566  29.017  1.00 25.39      B    C  
+ATOM    892  OE1 GLN B  62      22.495 -16.337  28.058  1.00 34.54      B    O  
+ATOM    893  NE2 GLN B  62      23.506 -15.627  29.939  1.00 32.07      B    N  
+ATOM    894  N   LYS B  63      22.202 -11.103  31.873  1.00 15.63      B    N  
+ATOM    895  CA  LYS B  63      22.872  -9.981  32.531  1.00 15.57      B    C  
+ATOM    896  C   LYS B  63      23.594  -9.072  31.533  1.00 13.49      B    C  
+ATOM    897  O   LYS B  63      24.193  -9.525  30.526  1.00 13.46      B    O  
+ATOM    898  CB  LYS B  63      23.856 -10.449  33.602  1.00 16.14      B    C  
+ATOM    899  CG  LYS B  63      25.126 -11.111  33.028  1.00 16.50      B    C  
+ATOM    900  CD  LYS B  63      26.123 -11.408  34.201  1.00 20.85      B    C  
+ATOM    901  CE  LYS B  63      27.437 -11.965  33.676  1.00 26.59      B    C  
+ATOM    902  NZ  LYS B  63      28.268 -10.887  33.080  1.00 32.10      B    N  
+ATOM    903  N   GLU B  64      23.483  -7.785  31.793  1.00 13.35      B    N  
+ATOM    904  CA  GLU B  64      24.086  -6.751  30.926  1.00 15.82      B    C  
+ATOM    905  C   GLU B  64      23.525  -6.589  29.497  1.00 14.60      B    C  
+ATOM    906  O   GLU B  64      24.065  -5.838  28.682  1.00 14.49      B    O  
+ATOM    907  CB  GLU B  64      25.632  -6.827  30.970  1.00 15.96      B    C  
+ATOM    908  CG  GLU B  64      26.133  -6.340  32.312  1.00 19.60      B    C  
+ATOM    909  CD  GLU B  64      26.598  -7.418  33.281  1.00 28.16      B    C  
+ATOM    910  OE1 GLU B  64      27.508  -8.195  32.867  1.00 28.71      B    O  
+ATOM    911  OE2 GLU B  64      26.137  -7.406  34.481  1.00 27.69      B    O  
+ATOM    912  N   SER B  65      22.390  -7.223  29.214  1.00 14.40      B    N  
+ATOM    913  CA  SER B  65      21.688  -6.990  27.960  1.00 14.09      B    C  
+ATOM    914  C   SER B  65      21.168  -5.562  27.917  1.00 13.97      B    C  
+ATOM    915  O   SER B  65      20.849  -4.984  28.955  1.00 14.11      B    O  
+ATOM    916  CB  SER B  65      20.480  -7.923  27.843  1.00 13.03      B    C  
+ATOM    917  OG  SER B  65      20.911  -9.254  27.634  1.00 15.27      B    O  
+ATOM    918  N   THR B  66      21.066  -5.002  26.715  1.00 14.26      B    N  
+ATOM    919  CA  THR B  66      20.548  -3.634  26.540  1.00 14.61      B    C  
+ATOM    920  C   THR B  66      19.236  -3.721  25.763  1.00 13.88      B    C  
+ATOM    921  O   THR B  66      19.211  -4.200  24.632  1.00 15.09      B    O  
+ATOM    922  CB  THR B  66      21.550  -2.676  25.819  1.00 15.34      B    C  
+ATOM    923  OG1 THR B  66      22.745  -2.555  26.597  1.00 15.29      B    O  
+ATOM    924  CG2 THR B  66      20.947  -1.238  25.671  1.00 14.64      B    C  
+ATOM    925  N   LEU B  67      18.163  -3.269  26.383  1.00 14.02      B    N  
+ATOM    926  CA  LEU B  67      16.864  -3.139  25.718  1.00 14.21      B    C  
+ATOM    927  C   LEU B  67      16.722  -1.717  25.176  1.00 14.16      B    C  
+ATOM    928  O   LEU B  67      17.380  -0.791  25.698  1.00 14.09      B    O  
+ATOM    929  CB  LEU B  67      15.728  -3.374  26.712  1.00 13.85      B    C  
+ATOM    930  CG  LEU B  67      15.727  -4.527  27.743  1.00 17.53      B    C  
+ATOM    931  CD1 LEU B  67      14.289  -4.759  28.356  1.00 13.56      B    C  
+ATOM    932  CD2 LEU B  67      16.334  -5.800  27.270  1.00 15.62      B    C  
+ATOM    933  N   HIS B  68      15.883  -1.548  24.142  1.00 12.94      B    N  
+ATOM    934  CA  HIS B  68      15.591  -0.219  23.631  1.00 13.32      B    C  
+ATOM    935  C   HIS B  68      14.121   0.156  23.896  1.00 13.58      B    C  
+ATOM    936  O   HIS B  68      13.189  -0.586  23.550  1.00 13.76      B    O  
+ATOM    937  CB  HIS B  68      15.952  -0.066  22.151  1.00 13.62      B    C  
+ATOM    938  CG  HIS B  68      17.430  -0.145  21.896  1.00 15.18      B    C  
+ATOM    939  ND1 HIS B  68      18.210   0.955  21.584  1.00 19.72      B    N  
+ATOM    940  CD2 HIS B  68      18.273  -1.189  21.974  1.00 15.21      B    C  
+ATOM    941  CE1 HIS B  68      19.465   0.573  21.436  1.00 14.46      B    C  
+ATOM    942  NE2 HIS B  68      19.535  -0.720  21.686  1.00 19.23      B    N  
+ATOM    943  N   LEU B  69      13.945   1.313  24.531  1.00 13.37      B    N  
+ATOM    944  CA  LEU B  69      12.615   1.811  24.876  1.00 12.49      B    C  
+ATOM    945  C   LEU B  69      12.121   2.840  23.873  1.00 14.09      B    C  
+ATOM    946  O   LEU B  69      12.850   3.741  23.481  1.00 13.91      B    O  
+ATOM    947  CB  LEU B  69      12.664   2.463  26.250  1.00 13.05      B    C  
+ATOM    948  CG  LEU B  69      11.387   3.199  26.721  1.00 13.35      B    C  
+ATOM    949  CD1 LEU B  69      10.205   2.249  26.900  1.00 13.45      B    C  
+ATOM    950  CD2 LEU B  69      11.687   3.974  28.021  1.00 12.71      B    C  
+ATOM    951  N   VAL B  70      10.865   2.702  23.461  1.00 15.24      B    N  
+ATOM    952  CA  VAL B  70      10.202   3.725  22.644  1.00 16.94      B    C  
+ATOM    953  C   VAL B  70       8.907   4.084  23.338  1.00 18.01      B    C  
+ATOM    954  O   VAL B  70       8.175   3.205  23.805  1.00 17.45      B    O  
+ATOM    955  CB  VAL B  70       9.826   3.219  21.235  1.00 17.09      B    C  
+ATOM    956  CG1 VAL B  70       9.240   4.348  20.378  1.00 18.23      B    C  
+ATOM    957  CG2 VAL B  70      11.035   2.657  20.512  1.00 17.63      B    C  
+ATOM    958  N   LEU B  71       8.604   5.371  23.374  1.00 19.59      B    N  
+ATOM    959  CA  LEU B  71       7.394   5.810  24.027  1.00 22.46      B    C  
+ATOM    960  C   LEU B  71       6.250   5.806  23.006  1.00 24.37      B    C  
+ATOM    961  O   LEU B  71       6.475   5.911  21.776  1.00 23.74      B    O  
+ATOM    962  CB  LEU B  71       7.620   7.181  24.664  1.00 23.30      B    C  
+ATOM    963  CG  LEU B  71       8.157   7.264  26.105  1.00 24.51      B    C  
+ATOM    964  CD1 LEU B  71       8.656   5.938  26.700  1.00 23.98      B    C  
+ATOM    965  CD2 LEU B  71       9.199   8.358  26.203  1.00 28.65      B    C  
+ATOM    966  N   ARG B  72       5.034   5.575  23.479  1.00 25.38      B    N  
+ATOM    967  CA  ARG B  72       3.918   5.633  22.555  1.00 28.72      B    C  
+ATOM    968  C   ARG B  72       3.404   7.079  22.524  1.00 28.98      B    C  
+ATOM    969  O   ARG B  72       2.548   7.492  23.343  1.00 30.87      B    O  
+ATOM    970  CB  ARG B  72       2.818   4.673  22.954  1.00 29.48      B    C  
+ATOM    971  CG  ARG B  72       2.038   4.176  21.766  1.00 35.17      B    C  
+ATOM    972  CD  ARG B  72       0.501   4.250  21.994  1.00 41.46      B    C  
+ATOM    973  NE  ARG B  72      -0.221   3.505  20.963  1.00 44.48      B    N  
+ATOM    974  CZ  ARG B  72      -1.501   3.137  21.035  1.00 46.24      B    C  
+ATOM    975  NH1 ARG B  72      -2.031   2.454  20.031  1.00 45.28      B    N  
+ATOM    976  NH2 ARG B  72      -2.249   3.447  22.095  1.00 45.90      B    N  
+TER