@text
Kinemage Supplement to Branden & Tooze "Introduction to Protein Structure", Second Edition
Chapter 2 - MOTIFS OF PROTEIN STRUCTURE

		Contents of file c2Motifs.kin:
*{Kin 1}* Alpha helix, end-on as helical wheel and in context (Fig. 2.4b)
*{Kin 2}* Calpha backbone of thioredoxin, with mixed beta sheet (Fig. 2.7a)
*{Kin 3}* H-bonding in the mixed beta sheet of thioredoxin (Fig. 2.7b)
*{Kin 4}* Hairpin loops in antiparallel beta structure: SGPA (Fig. 2.8)
*{Kin 5}* Ribonuclease - all-atom & mainchain-Hbond representations (Fig. 2.9)
*{Kin 6}* Ribonuclease - ribbon & Calpha-SS representations (Fig. 2.9)
*{Kin 7}* Calmodulin - motifs & Ca++ binding loops (Fig. 2.13c, 2.13b)
*{Kin 8}* Handedness of crossover connections in beta sheet (Fig. 2.17, 2.18)
*{Kin 9}* Beta-alpha-beta motif in lactate dehydrogenase (Fig. 2.17)
*{Kin 10}* Triose P isomerase as 4 beta-alpha-beta-alpha units (Fig. 2.20)
*{Kin 11}* - An exercise in identifying correct handedness 


     The 3-dimensional structures of proteins are each quite different in detail, but they often repeat common motifs, both for elements of secondary structure such as helices and beta sheets and for the overall organization of entire subunits or domains.

     *{Kinemage 1}* shows an individual alpha helix, viewed from the N-terminal end to resemble the "helix wheel" diagrams of Fig. 2.4.  O and N atoms of the helix main chain are shown as red and blue balls.  The non-integral, 3.6-residue-per-turn repeat of the alpha helix means that the Calphas of successive turns are about halfway offset, giving the main chain a distinctive 7-pointed star appearance in end view.  (This is the pattern shown on the kinemage icon.)  Notice that the Calpha-Cbeta bonds do not point out radially from the helix axis but "pinwheel" along the line of one of the adjacent peptides, giving the side chains an asymmetrical start.
   The hydrophobic side chains are shown in seagreen, polar ones in skyblue, and charged ones in red.  This is a typical globular-protein helix, which has one side facing toward the solvent with mainly polar residues, and the other side toward the protein interior with mainly hydrophobic residues.  Choose View2 or View3 to see more of the structure, which provides the context to understand the distribution of amino acids along the helix.  This example is alcohol dehydrogenase 354-365, as in Fig. 2.4b.
   Choose View4 for a close-up from the side, with the helical H-bonds in brown.  Click on backbone atoms at either end of one of the H-bonds, to verify that the alpha-helical H-bond pattern does indeed go from a donor NH at residue i to an acceptor O at residue i-4.  Turn on "H-bnd ring" on the button panel, to see one H-bond highlighted and the 13 atoms that form the H-bonded ring labelled in yellow.  Alpha helix is also known as 3.6/13 helix, because it has 3.6 residues per turn and 13 atoms in the H-bonded ring.  (Turn the labels off again.)
   Alpha helices are essentially always righthanded.  To see that this one is righthanded, hold your right hand with the thumb pointing up and the fingers loosely curled;  trying to match the spiral of the helix, move slowly along the direction your thumb points and curl along the line of your fingers, as though tightening a screw.  When that motion matches the backbone spiral if done with the right hand, then the helix is righthanded.
   To measure phi,psi angles for this helix, turn on "Measures" on the "Tools" pulldown menu.  Start by clicking on a carbonyl C atom near the top, then the next N, then the Calpha, and then a C again;  at that point the information line will show a dihedral angle that is the phi angle of the central N-Ca bond of those 4 atoms.  For a righthanded alpha-helix, it should be in the range of -50 to -80 degrees.  Click on the next N and you will get the psi angle, which should be between -25 and -60 degrees.  Continue down the helix backbone, getting omega (near 180 degrees), phi, psi, etc.  These helical phi,psi values are in the well-populated area in the lower left of the Ramachandran plot of Fig. 1.7b.

     *{Kinemage 2}* shows the overall Calpha backbone of thioredoxin, to illustrate a protein built around a beta sheet (in pink).  In this case the sheet is a mixed one, containing both parallel and antiparallel beta strand pairs.  View1, from one edge of the sheet, shows that it is rather strongly twisted, in a righthanded direction, as is typical for all types of beta sheet.  Remember to rotate (by dragging the mouse), in order to appreciate the shape in 3-D.  Each strand can be seen to zigzag back and forth at alternate Calphas; this is why beta sheet is called "beta pleated sheet", and it makes the side chains alternately stick out to one side of the sheet and then the other.  View2 looks at one face of the sheet.  Turn on "SS" to see the redox-active disulfide bond of thioredoxin, at the beginning of one of the helices.

     *{Kinemage 3}* is a more detailed view of the mixed beta sheet from thioredoxin, showing all atoms of the main chain with blue and red balls on the H-bonding peptide N and O atoms, plus the hydrogen bonds (gold) between strands in the beta sheet.  For the antiparallel strand pairs those H-bonds come in pairs that alternate narrow and wide spacing and are approximately perpendicular to the strands.  For the parallel pairs, the H-bonds are evenly spaced but lie along alternating diagonals.  Each set may be turned on or off separately.  Note that along each strand the peptides alternate in direction, so that one CO oxygen points left and the next one points right.
   Choose View2 to see the "pleat" back and forth of the beta sheet backbone.  Turn on "side ch" to see side chains for the 3 central strands, only out to Cbeta.  They also alternate in direction every other residue, but are in register between adjacent strands for both parallel and antiparallel strand-pairs.  Beta sheets often have hydrophobic cores on both sides (here, one is in seagreen and one in cyan), and residues along the sequence will alternate which core they belong to.

     *{Kinemage 4}* is an animated tour of tight turns at the end of antiparallel beta hairpins (in seagreen) - examples from a serine protease, Streptomyces griseus Protease A.  Included are the four commonest 2-residue tight-turn types and one 3-residue turn.  [The first strand of each hairpin begins at lower left.  The sequence numbering is not always consecutive, because it matches the homologous serine protease chymotrypsin.]  Remember that for an animated-tour kinemage, choosing views rather than animating will not automatically turn on the features of interest for that view.
     The starting frame is an overview of the protein, while animation steps show the details of individual turn types.  Adjacent antiparallel beta strands are very often connected sequentially in a beta hairpin, and the connecting "hairpin loop" is often very short.  When the loop is just two residues, then it is in a conformation called a reverse turn, or tight turn, which forms a distorted square with an i to i+3 backbone H-bond.  The central peptide is perpendicular to the plane of the screen in this standard view, so the carbonyl O either points toward or away from you.  The turn H-bond fits in very neatly as the top rung of the ladder of beta H-bonds between the strands in the hairpin.  Reverse turns can occur in many different contexts, and in general by far the most common ones are of Type I, whose conformation (approx. helical phi,psi) is suitable for any amino acid:  turn on "side ch" temporarily to see that the Type I example here has Ser and Ile.  The second most common turn (animate to switch) is the Type II, with a positive phi angle at position 3 (you can measure it if you like), which therefore prefers to be a Gly, as in this example.  The 4 Calphas that make up a turn are significantly twisted out of a plane:  in both Type I and Type II that twist is opposite to the standard righthanded twist of beta sheet, so that those turn types don't actually fit very well on a beta hairpin (the Type II example here has no hairpin, and the Type I one works only because it is followed by a positive-phi Gly that bends the strand twist back in the right direction).
   Interestingly, then, the special case of 2-residue beta hairpins mostly use otherwise-rare turns of Type I' or II', whose backbone conformations are the mirror images of Types I and II respectively.  For Type II', residue 2 has a positive phi value and prefers Gly, while for Type I' both residues 2 and 3 have positive phi and are usually Gly, Asp, or Asn.  I' and II' turns have the right twist to fit neatly at the ends of beta hairpins, and so they are used often in spite of their restrictive conformations.  To measure the twist for these examples, turn on Measures and click successively on the 4 Calphas around a turn:  you should get plus angles for types I and II and minus angles for I' and II'.
   The final hairpin example shows a common conformation for slightly longer hairpin loops (which some people call a 3-residue and some a 5-residue loop, depending on how the strand ends are assigned).  It has an i to i+4 H-bond, very similar to a short helix segment, followed by a Gly with + phi angle.

     Kinemages 5 and 6 each show two quite different representations of the structure of ribonuclease A, similar in concept but not in detail to the representations of myoglobin shown in Fig. 2.9.  In *{kinemage 5}*, the all-atom image includes main chain, side chain (cyan), and hydrogen atoms (brown) for one half of the molecule and just main chain and side chains for the other half.  The other image shows main-chain atoms and main-chain H-bonds (purple).  Click "Animate" to cycle between them.  Enlarging the graphics window can aid viewing, or use the upper-right click box to go to a full-screen size.  View2 zooms in on the active site cleft in the all-atom representation, plus ball&stick for the waters and the two His side chains (balls only on non-carbon atoms).  View3 shows Gln 11, a side chain with two alternate conformations (in shades of green).  View4 is a close-up in the region shown with H atoms, including a t-butyl alcohol molecule (pink) that was identified as bound solvent.
   Although hydrogens constitute about half the atoms in a protein and make almost all of the contacts, they are seldom shown explicitly because they are hard to detect with x-ray crystallography (they have a very low density of electrons) and they very much complicate the picture.  Even for NMR structures, where proton positions are a primary part of the data, they are only rarely shown in pictures of the structure.  This ribonuclease file was chosen because it is a joint x-ray/neutron diffraction structure, for which hydrogens are always included.  Even without H atoms, an all-atom overview is not very helpful;  however, it is good to appreciate where the simplified versions start from. 

     *{Kinemage 6}* shows the structure of ribonuclease in two additional ways - a ribbon representation (gold helices and seagreen beta strands) and a simple Calpha representation with SS (gold) and active-site His (blue).  Move the ribbon around, and note that arrowheads indicate chain direction for the beta strands.  Try View2, which shows the helices well, and View3, which is the classic pose for ribonuclease.  Animate to switch back and forth, and compare how the different conformation types work in these two common representations.  The Calpha-backbone version is used extensively in this kinemage supplement, because it requires very few lines and allows selected side chains to be shown naturally.  For example, try View4 for a LH spiral SS conformation (the most common) and View5 for the RH hook SS (2nd most common); note that the Calpha is on the line of the backbone, which is not true for the smoothed spline of the ribbon (turn both groups on together and rotate, to see that difference).

     *{Kinemage 7}* shows the Calpha backbone of the calcium-regulatory protein calmodulin, showing that it is made up of four "EF hand" calcium-binding motifs.  E helices are pink, Ca-binding loops are seagreen, F helices are skyblue, and Ca++ are yellowtint balls.  Within each motif, the E and F helices are nearly perpendicular to each other, joined by a loop which provides ligands to the Ca++.  Animate for a tour, in increasing detail.  In the starting view the top domain has an orientation similar to the troponin C in Fig. 2-13c, while in View2 the bottom domains match.  Both calmodulin and troponin have an unusual, long, exposed alpha helix joining their two halves.  The third view shows the twofold relationship between the 2 sites in one half of the molecule, while the final view is a close-up of Ca++ site IV and its ligands in the loop (similar to Fig. 2.13b).  One of the side-chain carboxyl-group ligands is from the first turn of helix F, while the other carboxyls and one backbone CO ligand are from the loop.

     *{Kinemage 8}* shows a parallel beta sheet (pink), with a classic righthanded (yellow) vs a bad lefthanded (magenta) crossover connections.  (The handedness is defined as that of a spiral that approximately follows the path of beta-connection-beta.)  Many crossovers, including this one, contain a helix and are called beta-alpha-beta motifs.  Out of the many hundreds of crossover connections in the known protein structures, all are righthanded except for a small handful, including one in subtilisin (see c11 kin.5) and one in cyclophilin (c6 kin.4).  This regularity is an important feature of the overall organization of the alpha/beta proteins, such as in Kinemages 8 and 9.

     *{Kinemage 9}* is an animated tour of lactate dehydrogenase (LDH) residues 22-53, to illustrate the b1-aA-b2 nucleotide-binding motif (a specific type of beta-alpha-beta) and the roles of its conserved amino acids for binding NAD at the b1-aA corner.  The starting frame is an overview of the LDH domain with the NAD phosphates highlighted.  Animate to continue the tour, next with a close-up of the N-terminal end of the alpha helix, where the phosphate groups are positioned in line with the helix dipole.  The next stop is the conserved Asp side chain, showing its Hbonds to sugar O atoms and the tight fit between the conserved glycines and the cofactor.  Then look at the pattern of conserved hydrophobics that form the interior between the two beta strands and the helix.  Last is the context of this motif within its alpha/beta nucleotide-binding domain, viewed from one edge of the central, twisted beta sheet.

     *{Kinemage 10}* shows the alpha/beta barrel of triose phosphate isomerase (TIM), built up from four beta-alpha-beta-alpha motifs that are consecutive both in the amino acid sequence and in the 3-dimensional structure - colored yellow, red, green, and blue to approximately match Fig. 2.20.  In the starting animation frame, either the b-a-b-a units or the central beta barrel and the crossover loops can be turned on and off separately.  Click successively on the "animate" button (or press the 'a' key) to see the structure built up from the N to the C terminus.  View1 is from the end of the barrel and View2 from the side of the barrel.  

     *{Kinemage 11}* contains 3 pairs of protein-structure features that each have a preferred handedness (animate to cycle among the 3 pairs).  
     For each pair: 
What is this structural feature?
Name its biologically correct handedness.
Which of the two examples here is the correct one?
     Practice this again, with the "extras" master button turned off.


    Copyright 1999 Jane S. and David C. Richardson.  Permission freely granted for educational, research, and personal use.  For program updates and more information, see http://kinemage.biochem.duke.edu.
@kinemage 1
@caption (B&T Fig. 2.4b)
A typical globular-protein helix, with a hydrophilic side toward solvent (red charged and skyblue polar side chains) and a hydrophobic side toward the rest of the protein (seagreen side chains).  The startup view is a close-up from one end of the helix, like a "helical wheel"; to see the context, choose View2 or View3.  The 13-atom ring (yellow) of one helical i to i+4 H-bond can be turned on, in the side-view close-up of View4.  (from PDB file 8ADH)
@onewidth 
@viewid {end, close}
@zoom 3.24
@zslab 230
@center 13.486 4.264 13.868
@matrix
-.303665 .88621 -.349884 .890394 .394651 .226825 .339096 -.242655 -.908918
@2viewid {context, end}
@2zoom 1.7
@2zslab 330
@2center 12.201 5.968 15.193
@2matrix 
-.365993 .873622 -.320677 .871655 .442513 .21071 .325984 -.202401 -.923454 
@3viewid {context, side}
@3zoom 1.83
@3zslab 330
@3center 13.084 4.2 11.651
@3matrix 
.491109 -.235376 .838695 -.804413 .24691 .540329 -.334262 -.940017 -.06808
@4viewid {side, close}
@4zoom 3.0
@4zslab 180
@4center 12.050 4.054 14.018
@4matrix
-0.93193 -.26493 .24762 -.30826 .21912 -.92572 .19099 -.93904 -.28587
@group {ADH rest} 
@vectorlist {Calphas} color= white 
{ca ser 1}P -5.069 26.373 -5.828
{ca thr 2}-6.036 23.671 -3.456
{ca ala 3}-7.71 26.285 -1.341
{ca gly 4}-11.22 24.715 -1.559
{ca lys 5}-10.922 21.007 -2.459
{ca val 6}-9.444 17.617 -1.693
{ca ile 7}-5.655 17.146 -1.643
{ca lys 8}-3.631 14.105 -2.62
{ca cys 9}-0.479 13.538 -0.627
{ca lys 10}1.414 10.796 1.1
{ca ala 11}0.858 9.887 4.745
{ca ala 12}2.233 7.052 6.975
{ca val 13}-0.829 4.81 7.554
{ca leu 14}-0.907 2.065 10.288
{ca trp 15}-3.394 -0.484 8.999
{ca glu 16}-2.696 -3.072 11.663
{ca glu 17}-1.007 -3.253 15.084
{ca lys 18}2.641 -4.276 15.192
{ca lys 19}3.084 -3.54 11.499
{ca pro 20}5.399 -0.896 10.039
{ca phe 21}3.956 2.318 8.689
{ca ser 22}2.839 2.157 5.092
{ca ile 23}3.78 5.199 2.964
{ca glu 24}0.436 5.59 1.147
{ca glu 25}-1.457 7.957 -1.086
{ca val 26}-4.429 9.442 0.672
{ca glu 27}-6.833 12.252 -0.035
{ca val 28}-7.336 15.029 2.484
{ca ala 29}-10.8 16.668 2.382
{ca pro 30}-11.079 20.471 2.682
{ca pro 31}-11.688 21.916 6.142
{ca lys 32}-15.28 22.267 7.391
{ca ala 33}-16.286 25.091 9.763
{ca his 34}-13.651 25.719 12.446
{ca glu 35}-11.214 23.217 10.905
{ca val 36}-7.846 24.329 9.541
{ca arg 37}-5.693 22.583 6.898
{ca ile 38}-1.975 22.546 7.482
{ca lys 39}1.017 21.643 5.361
{ca met 40}3.553 19.852 7.594
{ca val 41}7.169 21.008 7.6
{ca ala 42}8.426 18.622 10.289
{ca thr 43}7.201 16.179 12.871
{ca gly 44}9.026 14.577 15.81
{ca ile 45}8.666 10.887 16.591
{ca cys 46}7.485 10.522 20.213
{ca arg 47}7.293 7.406 22.315
{ca ser 48}3.49 7.634 22.519
{ca asp 49}3.225 7.128 18.71
{ca asp 50}4.989 3.757 19.101
{ca his 51}2.457 2.741 21.817
{ca val 52}-0.268 3.054 19.107
{ca val 53}1.817 0.561 17.184
{ca ser 54}2.078 -1.951 20.027
{ca gly 55}-1.665 -1.825 20.761
{ca thr 56}-0.792 -0.464 24.21
{ca leu 57}-2.464 2.856 23.515
{ca val 58}-5.798 1.775 22.027
{ca thr 59}-7.195 3.948 19.274
{ca pro 60}-9.233 3.162 16.159
{ca leu 61}-7.203 1.619 13.277
{ca pro 62}-6.323 2.241 10.568
{ca val 63}-5.022 5.602 11.634
{ca ile 64}-2.536 8.325 10.875
{ca ala 65}-0.39 8.813 14.023
{ca gly 66}1.965 11.652 15.006
{ca his 67}1.194 14.656 17.26
{ca glu 68}4.427 16.522 17.736
{ca ala 69}4.874 18.878 14.795
{ca ala 70}4.922 22.279 13.28
{ca gly 71}3.56 23.472 9.924
{ca ile 72}2.119 26.224 7.747
{ca val 73}-1.597 26.884 7.196
{ca glu 74}-2.895 26.125 3.69
{ca ser 75}-6.627 26.852 4.116
{ca ile 76}-9.072 27.515 6.989
{ca gly 77}-12.796 26.609 6.999
{ca glu 78}-15.745 28.8 7.889
{ca gly 79}-15.706 30.7 11.13
{ca val 80}-11.924 30.493 11.737
{ca thr 81}-10.377 33.587 13.327
{ca thr 82}-7.134 32.528 14.978
{ca val 83}-5.07 31.506 11.94
{ca arg 84}-4.709 32.728 8.374
{ca pro 85}-3.328 30.845 5.369
{ca gly 86}0.462 31.197 5.447
{ca asp 87}0.673 31.379 9.258
{ca lys 88}3.133 29.164 11.149
{ca val 89}1.442 26.734 13.518
{ca ile 90}1.742 23.851 15.886
{ca pro 91}-1.134 21.405 16.146
{ca leu 92}-2.249 20.684 19.765
{ca phe 93}-2.704 17.122 21.053
{ca thr 94}-4.396 18.659 24.087
{ca pro 95}-7.02 21.096 22.987
{ca gln 96}-8.157 24.393 24.36
{ca cys 97}-11.95 24.624 23.722
{ca gly 98}-11.817 27.571 26.052
{ca lys 99}-15.222 26.789 27.627
{ca cys 100}-15.215 23.524 29.598
{ca arg 101}-14.981 23.235 33.357
{ca val 102}-11.295 22.654 32.728
{ca cys 103}-10.492 25.514 30.327
{ca lys 104}-12.019 27.991 32.752
{ca his 105}-10.157 26.542 35.778
{ca pro 106}-6.991 28.559 36.439
{ca glu 107}-4.821 25.502 36.68
{ca gly 108}-6.537 22.734 34.731
{ca asn 109}-5.263 22.137 31.189
{ca phe 110}-6.674 18.719 30.176
{ca cys 111} -9.392 20.136 27.994
{ca leu 112}-12.547 18.025 28.092
{ca lys 113}-12.736 18.038 24.242
{ca asn 114}-9.624 15.809 24.106
{ca asp 115}-9.511 12.482 22.208
{ca leu 116}-7.079 10.653 24.569
{ca ser 117}-9.533 9.52 27.282
{ca met 118}-12.079 7.633 25.163
{ca pro 119}-10.472 7.671 21.705
{ca arg 120}-12.731 8.177 18.729
{ca gly 121}-10.078 8.935 16.074
{ca thr 122}-12.337 11.485 14.441
{ca met 123}-12.683 15.264 14.157
{ca gln 124}-14.94 17.123 16.679
{ca asp 125}-17.833 16.339 14.341
{ca gly 126}-17.139 12.619 14.551
{ca thr 127}-16.022 12.347 10.917
{ca ser 128}-12.66 11.534 9.351
{ca arg 129}-11.085 13.917 6.773
{ca phe 130}-8.888 11.093 5.365
{ca thr 131}-9.47 8.263 2.858
{ca cys 132}-7.046 5.797 1.268
{ca arg 133}-8.578 4.501 -1.933
{ca gly 134}-12.219 4.791 -0.811
{ca lys 135}-11.273 3.634 2.721
{ca pro 136}-11.706 6.054 5.66
{ca ile 137}-8.548 6.537 7.788
{ca his 138}-8.799 7.677 11.453
{ca his 139}-7.207 10.741 13.027
{ca phe 140}-4.845 10.615 16.009
{ca leu 141}-5.665 13.017 18.865
{ca gly 142}-7.069 15.679 16.516
{ca thr 143}-3.564 15.809 15.022
{ca ser 144}-2.438 13.03 12.564
{ca thr 145}0.921 14.647 11.83
{ca phe 146}2.483 11.705 9.883
{ca ser 147}0.892 13.209 6.718
{ca gln 148}2.055 15.887 4.2
{ca tyr 149}-1.314 17.571 4.928
{ca thr 150}-3.671 17.255 7.901
{ca val 151}-6.891 18.833 9.09
{ca val 152}-7.271 19.96 12.702
{ca asp 153}-10.114 21.679 14.612
{ca glu 154}-9.346 25.31 15.583
{ca ile 155}-9.075 24.469 19.29
{ca ser 156}-6.276 22.054 18.358
{ca val 157}-4.01 24.594 16.703
{ca ala 158}-1.712 27.4 17.801
{ca lys 159}-0.339 30.257 15.723
{ca ile 160}3.367 30.924 16.46
{ca asp 161}6.098 33.417 15.476
{ca ala 162}6.471 33.737 11.716
{ca ala 163}10.26 33.679 11.973
{ca ser 164}10.249 30.287 13.679
{ca pro 165}12.552 27.495 12.628
{ca leu 166}9.805 24.824 12.306
{ca glu 167}12.375 22.012 12.171
{ca lys 168}13.332 22.854 15.735
{ca val 169}10.191 24.327 17.39
{ca cys 170}8.15 21.209 16.514
{ca leu 171}9.554 20.006 19.873
{ca ile 172}7.222 22.491 21.672
{ca gly 173}4.425 20.191 20.444
{ca cys 174}5.057 17.415 22.976
{ca gly 175}8.505 16.375 24.164
{ca phe 176}9.823 19.75 25.275
{ca ser 177}6.699 21.286 26.738
{ca lys 323}P -2.973 25.648 28.81
{ca ser 324}-2.051 24.624 25.24
{ca lys 325}-3.31 27.455 23.033
{ca asp 326}-2.243 30.128 25.463
{ca ser 327}1.198 28.733 26.101
{ca val 328}2.63 27.258 22.934
{ca pro 329}2.955 30.728 21.403
{ca lys 330}4.866 31.808 24.502
{ca leu 331}7.391 28.952 24.483
{ca val 332}8.279 29.907 20.813
{ca ala 333}8.634 33.546 21.861
{ca asp 334}11.001 32.557 24.666
{ca phe 335}12.974 30.351 22.285
{ca met 336}13.112 33.147 19.731
{ca ala 337}14.448 35.27 22.597
{ca lys 338}17.515 33.003 23.053
{ca lys 339}15.993 31.969 26.322
{ca phe 340}16.349 28.178 26.036
{ca ala 341}17.984 26.073 23.285
{ca leu 342}16.384 23.137 21.495
{ca asp 343}19.236 21.699 19.47
{ca pro 344}20.756 19.467 22.141
{ca leu 345}17.651 17.324 21.92
{ca ile 346}17.627 16.834 18.107
{ca thr 347}19.874 13.876 17.525
{ca his 348}18.471 12.843 14.196
{ca val 349}16.836 14.42 11.158
{ca leu 350}15.574 11.92 8.566
{ca pro 351}13.471 12.712 5.487
{ca phe 352}9.841 11.7 6.159
{ca glu 353}9.737 8.71 3.759
{ca lys 354}12.132 6.961 6.145
{ca gly 365}P 17.983 3.047 21.622
{ca glu 366}19.798 6.296 21.728
{ca ser 367}17.95 8.675 19.627
{ca ile 368}17.217 11.551 22.042
{ca arg 369}14.876 12.899 19.326
{ca thr 370}14.258 12.137 15.659
{ca ile 371}12.754 14.893 13.503
{ca leu 372}11.039 13.906 10.242
{ca thr 373}11.086 16.594 7.522
{ca phe 374}8.54 16.854 4.712
@group {ADH helix} 
@subgroup {main ch} dominant
@balllist {O} color= red radius= .1
{o lys 354}12.462 6.808 8.509
{o ile 355}10.493 5.883 11.067
{o asn 356}11.618 2.393 11.51
{o glu 357}14.862 4.491 12.348
{o gly 358}13.187 6.119 15.129
{o phe 359}11.741 2.791 16.483
{o asp 360}15.253 1.882 16.912
{o leu 361}16.32 4.88 18.679
{o leu 362}13.675 3.895 20.953
{o arg 363}13.502 0.145 21.466
{o ser 364}17.9 1.194 19.411
@balllist {N} color= sky radius= .1
{n ile 355}10.319 6.982 7.829
{n asn 356}9.723 4.569 9.456
{n glu 357}12.242 3.924 9.961
{n gly 358}13.094 5.745 11.707
{n phe 359}11.613 5.104 13.849
{n asp 360}12.88 2.833 14.542
{n leu 361}15.276 3.689 15.555
{n leu 362}14.316 4.901 17.756
{n arg 363}12.914 2.807 19.141
{n ser 364}14.909 0.867 19.887
{n gly 365}17.137 2.036 21.421
@vectorlist {main ch} color= white 
{ca lys 354}P 12.132 6.961 6.145
{c lys 354}11.621 6.909 7.619
{o lys 354}12.462 6.808 8.509
{c lys 354}P 11.621 6.909 7.619
{n ile 355}10.319 6.982 7.829
{ca ile 355}9.626 6.945 9.097
{c ile 355}9.983 5.737 9.968
{o ile 355}10.493 5.883 11.067
{c ile 355}P 9.983 5.737 9.968
{n asn 356}9.723 4.569 9.456
{ca asn 356}9.951 3.273 10.079
{c asn 356}11.368 3.171 10.59
{o asn 356}11.618 2.393 11.51
{c asn 356}P 11.368 3.171 10.59
{n glu 357}12.242 3.924 9.961
{ca glu 357}13.673 3.92 10.326
{c glu 357}13.923 4.74 11.583
{o glu 357}14.862 4.491 12.348
{c glu 357}P 13.923 4.74 11.583
{n gly 358}13.094 5.745 11.707
{ca gly 358}13.083 6.691 12.807
{c gly 358}12.589 5.919 14.063
{o gly 358}13.187 6.119 15.129
{c gly 358}P 12.589 5.919 14.063
{n phe 359}11.613 5.104 13.849
{ca phe 359}10.968 4.279 14.83
{c phe 359}11.931 3.224 15.343
{o phe 359}11.741 2.791 16.483
{c phe 359}P 11.931 3.224 15.343
{n asp 360}12.88 2.833 14.542
{ca asp 360}13.888 1.836 14.928
{c asp 360}14.874 2.499 15.898
{o asp 360}15.253 1.882 16.912
{c asp 360}P 14.874 2.499 15.898
{n leu 361}15.276 3.689 15.555
{ca leu 361}16.202 4.539 16.293
{c leu 361}15.624 4.787 17.71
{o leu 361}16.32 4.88 18.679
{c leu 361}P 15.624 4.787 17.71
{n leu 362}14.316 4.901 17.756
{ca leu 362}13.484 5.125 18.887
{c leu 362}13.364 3.839 19.767
{o leu 362}13.675 3.895 20.953
{c leu 362}P 13.364 3.839 19.767
{n arg 363}12.914 2.807 19.141
{ca arg 363}12.627 1.521 19.709
{c arg 363}13.732 0.797 20.412
{o arg 363}13.502 0.145 21.466
{c arg 363}P 13.732 0.797 20.412
{n ser 364}14.909 0.867 19.887
{ca ser 364}16.051 0.146 20.502
{c ser 364}17.151 1.175 20.405
{o ser 364}17.9 1.194 19.411
{c ser 364}P 17.151 1.175 20.405
{n gly 365}17.137 2.036 21.421
{ca gly 365}17.983 3.047 21.622
@subgroup {Hbonds} dominant
@vectorlist {Hbonds} color= brown 
{gly 358 hn} P U 12.418 5.861 10.979
{lys 354 o} U 12.449 6.524 9.25
{phe 359 hn} P U 11.285 5.052 12.906
{ile 355 o} U 10.731 5.634 11.619
{n asp 360}P U 12.613 2.74 13.901
{o asn 356}U 11.885 2.486 12.151
{leu 361 hn} P U 14.901 4.038 14.696
{glu 357 o} U 14.874 4.355 13.052
{leu 362 hn} P U 13.833 4.821 16.884
{gly 358 o} U 13.381 5.73 15.656
{arg 363 hn} P U 12.753 2.93 18.162
{phe 359 o} U 12.045 2.833 16.987
{ser 364 hn} P U 15.01 1.421 19.061
{asp 360 o} U 15.18 1.744 17.557
@subgroup {side ch} 
@vectorlist {charged} color= red 
{ca lys 354}P 12.132 6.961 6.145
{cb lys 354}13.59 7.346 6.247
{cg lys 354}14.547 6.919 5.162
{cd lys 354}15.532 8.004 4.738
{ce lys 354}16.897 7.427 4.248
{nz lys 354}17.902 8.56 4.428
{ca glu 357}P 13.673 3.92 10.326
{cb glu 357}14.508 4.587 9.226
{cg glu 357}15.065 3.664 8.177
{cd glu 357}16.162 4.188 7.292
{oe1 glu 357}16.239 3.646 6.186
{cd glu 357}P 16.162 4.188 7.292
{oe2 glu 357}16.902 5.098 7.68
{ca asp 360}P 13.888 1.836 14.928
{cb asp 360}14.582 1.27 13.705
{cg asp 360}13.644 0.349 12.922
{od1 asp 360}13.966 0.008 11.8
{cg asp 360}P 13.644 0.349 12.922
{od2 asp 360}12.603 -0.011 13.519
{ca arg 363}P 12.627 1.521 19.709
{cb arg 363}11.941 0.564 18.671
{cg arg 363}10.533 0.965 18.475
{cd arg 363}9.575 0.186 17.749
{ne arg 363}9.956 -0.022 16.36
{cz arg 363}9.07 0.247 15.384
{nh1 arg 363}7.831 0.66 15.689
{cz arg 363}P 9.07 0.247 15.384
{nh2 arg 363}9.537 0.16 14.132
@vectorlist {polar} color= sky 
{ca asn 356}P 9.951 3.273 10.079
{cb asn 356}9.616 2.098 9.156
{cg asn 356}8.178 2.075 8.776
{od1 asn 356}7.259 2.117 9.622
{cg asn 356}P 8.178 2.075 8.776
{nd2 asn 356}7.839 2.059 7.468
{ca ser 364}P 16.051 0.146 20.502
{cb ser 364}16.238 -1.168 19.763
{og ser 364}17.41 -1.925 20.054
@vectorlist {Hphobic} color= sea 
{ca ile 355}P 9.626 6.945 9.097
{cb ile 355}8.055 7.073 8.941
{cg1 ile 355}7.405 7.184 10.353
{cd1 ile 355}6.02 7.841 10.405
{cb ile 355}P 8.055 7.073 8.941
{cg2 ile 355}7.39 5.936 8.157
{ca phe 359}P 10.968 4.279 14.83
{cb phe 359}9.619 3.679 14.364
{cg phe 359}8.487 4.627 14.65
{cd1 phe 359}8.231 5.712 13.826
{ce1 phe 359}7.201 6.585 14.101
{cz phe 359}6.418 6.365 15.253
{cg phe 359}P 8.487 4.627 14.65
{cd2 phe 359}7.682 4.404 15.816
{ce2 phe 359}6.63 5.287 16.104
{cz phe 359}6.418 6.365 15.253
{ca leu 361}P 16.202 4.539 16.293
{cb leu 361}16.418 5.859 15.515
{cg leu 361}17.391 5.934 14.385
{cd1 leu 361}17.491 7.324 13.77
{cg leu 361}P 17.391 5.934 14.385
{cd2 leu 361}18.782 5.559 14.914
{ca leu 362}P 13.484 5.125 18.887
{cb leu 362}12.071 5.561 18.49
{cg leu 362}11.007 5.578 19.604
{cd1 leu 362}11.149 6.782 20.519
{cg leu 362}P 11.007 5.578 19.604
{cd2 leu 362}9.625 5.62 18.98
@labellist {Gly} color= sea 
{ G}P 13.083 6.691 12.807
{ G}P 17.983 3.047 21.622
@group {H-bnd ring} dominant off
@labellist {13 atoms} color= yellow
{o} <359> 11.741 2.791 16.483
{c} 11.931 3.224 15.343 
{ n} 12.88 2.833 14.542 
{ca} 13.888 1.836 14.928 
{c} 14.874 2.499 15.898 
{ n} 15.276 3.689 15.555 
{ca} 16.202 4.539 16.293 
{c} 15.624 4.787 17.71
{ n} 14.316 4.901 17.756 
{ca} 13.484 5.125 18.887 
{c} 13.364 3.839 19.767 
{ n} 12.914 2.807 19.141 
{ H} <363> 12.753 2.930 18.162
@vectorlist {ring Hb} color= yellowtint
{arg 363 hn} P U 12.753 2.93 18.162
{phe 359 o} U 12.045 2.833 16.987

@kinemage 2

@caption(B&T Fig. 2.7a)
Thioredoxin Calpha backbone, with the central, twisted beta sheet in pink.  (from PDB file 2TRX)
@viewid {Fig. 2.7a}
@zoom 1.1
@zslab 200
@center 20.167 37.478 26.951
@matrix
-0.13078 -.07228 -.988773 .927706 .34282 -.147763 .349653 -.936616 .02222
@2viewid {sheet face}
@2zoom 1.16
@2zslab 240
@2center 19.756 36.777 26.368
@2matrix
-0.908417 .077617 -.410798 .369036 .6106 -.7007 .196446 -.788128 -.58332
@3viewid {redox SS}
@3zoom 1.94
@3zslab 250
@3center 20.119 36.409 15.973
@3matrix
-0.27086 -.50945 .81676 -.32618 .84685 .42006 -.90567 -.15263 -.39556
@group {thioredoxin}      
@vectorlist {loops} color= white         
{ca ser 1} P 9.382 32.527 24.427 
{ca asp 2} 7.110 32.139 27.471 
{ca lys 3} 10.143 32.018 29.811 
{ca leu 7}P 13.863 44.251 28.660 
{ca thr 8} 13.814 47.943 27.774 
{ca asp 9} 16.280 50.793 28.171 
{ca asp 10} 14.725 51.490 31.621 
{ca ser 11} 15.883 48.030 32.953 
{ca phe 12} 19.393 49.232 33.506 
{ca asp 13} 18.489 50.349 36.947 
{ca thr 14} 15.955 47.514 37.600 
{ca asp 15} 15.365 44.178 35.865 
{ca val 16} 19.140 43.552 35.516 
{ca leu 17} 21.151 45.828 37.785 
{ca lys 18} 18.682 45.827 40.644 
{ca ala 19} 17.785 42.334 39.562 
{ca asp 20} 19.888 39.898 41.514 
{ca gly 21} 20.759 36.386 40.383 
{ca ala 29}P 17.313 42.786 16.087 
{ca glu 30} 14.864 41.297 13.586 
{ca trp 31} 17.109 41.963 10.629 
{ca cys 32} 19.956 39.881 12.161 
{ca gly 33} 20.168 36.408 10.671 
{ca pro 34} 22.392 34.814 13.325 
{ca cys 35} 20.119 36.409 15.973 
{ca lys 36} 17.182 34.396 14.660 
{ca met 37} 19.253 31.197 14.593 
{ca ile 38} 19.897 31.406 18.329 
{ca ala 39} 16.349 32.190 19.469 
{ca pro 40} 15.234 28.546 19.797 
{ca ile 41} 18.433 27.721 21.655 
{ca leu 42} 17.653 30.390 24.240 
{ca asp 43} 14.167 28.938 24.734 
{ca glu 44} 15.720 25.557 25.504 
{ca ile 45} 18.270 27.035 27.945 
{ca ala 46} 15.480 28.973 29.661 
{ca asp 47} 13.686 25.633 30.209 
{ca glu 48} 16.705 23.622 31.263 
{ca tyr 49} 17.894 26.268 33.751 
{ca gln 50} 14.598 27.537 35.223 
{ca gly 51} 15.125 28.629 38.785 
{ca lys 52} 18.881 28.971 38.273 
{ca leu 53} 19.320 31.343 35.326 
{ca ile 60}P 18.265 47.255 19.874 
{ca asp 61} 15.943 48.797 17.216 
{ca gln 62} 13.357 49.535 19.911 
{ca asn 63} 15.789 50.308 22.737 
{ca pro 64} 18.848 51.958 21.263 
{ca gly 65} 20.245 53.466 24.453 
{ca thr 66} 21.577 50.369 26.177 
{ca ala 67} 24.038 48.749 23.711 
{ca pro 68} 26.337 51.820 23.564 
{ca lys 69} 26.712 51.750 27.394 
{ca tyr 70} 28.385 48.369 27.068 
{ca gly 71} 30.431 49.161 23.958 
{ca ile 72} 28.414 46.621 21.949 
{ca arg 73} 29.320 46.807 18.251 
{ca gly 74} 27.794 43.618 16.740 
{ca ile 75} 24.819 41.312 17.307 
{ca pro 76} 23.922 38.971 18.636 
{ca asn 83}P 23.922 40.224 40.794 
{ca gly 84} 23.739 43.277 38.526 
{ca glu 85} 27.345 43.444 37.204 
{ca gly 92}P 28.231 36.229 17.756 
{ca ala 93} 26.036 33.144 17.367 
{ca leu 94} 26.925 29.808 18.959 
{ca ser 95} 25.514 26.270 19.189 
{ca lys 96} 23.563 24.888 22.146 
{ca gly 97} 26.675 22.881 23.181 
{ca gln 98} 28.858 25.982 23.051 
{ca leu 99} 26.333 27.993 25.113 
{ca lys 100} 26.312 25.258 27.775 
{ca glu 101} 30.169 25.408 27.800 
{ca phe 102} 30.034 29.208 28.114 
{ca leu 103} 27.686 28.882 31.111 
{ca asp 104} 29.717 26.116 32.783 
{ca ala 105} 32.746 28.350 32.557 
{ca asn 106} 31.005 31.138 34.466 
{ca leu 107} 28.450 29.682 36.903 
{ca ala 108} 28.548 27.541 40.012 
@vectorlist {beta sheet} color= pink         
{ca lys 3} P 10.143 32.018 29.811 
{ca ile 4} 12.111 34.962 28.375 
{ca ile 5} 12.027 38.440 29.972 
{ca his 6} 11.783 41.302 27.424 
{ca leu 7} 13.863 44.251 28.660 
{ca gly 21} P 20.759 36.386 40.383 
{ca ala 22} 22.410 35.350 37.142 
{ca ile 23} 20.818 36.806 34.011 
{ca leu 24} 21.806 36.146 30.397 
{ca val 25} 20.807 39.066 28.102 
{ca asp 26} 20.583 38.656 24.317 
{ca phe 27} 21.005 41.909 22.319 
{ca trp 28} 19.285 41.313 18.950 
{ca ala 29} 17.313 42.786 16.087 
{ca leu 53} P 19.320 31.343 35.326 
{ca thr 54} 16.990 34.018 33.821 
{ca val 55} 17.144 34.606 30.037 
{ca ala 56} 16.245 38.106 28.783 
{ca lys 57} 16.210 39.853 25.430 
{ca leu 58} 16.703 43.450 24.404 
{ca asn 59} 15.766 44.545 20.861 
{ca ile 60} 18.265 47.255 19.874 
{ca pro 76} P 23.922 38.971 18.636 
{ca thr 77} 25.873 39.843 21.811 
{ca leu 78} 25.169 37.909 25.021 
{ca leu 79} 25.964 39.551 28.383 
{ca leu 80} 25.972 37.400 31.531 
{ca phe 81} 25.184 39.436 34.676 
{ca lys 82} 25.906 38.257 38.218 
{ca asn 83} 23.922 40.224 40.794 
{ca glu 85} P 27.345 43.444 37.204 
{ca val 86} 28.629 42.050 33.888 
{ca ala 87} 30.558 38.837 34.470 
{ca ala 88} 31.086 37.546 30.915 
{ca thr 89} 30.248 38.414 27.319 
{ca lys 90} 30.131 36.589 23.992 
{ca val 91} 29.803 38.241 20.602 
{ca gly 92} 28.231 36.229 17.756 
{arrow}P 13.891 42.150 27.305 
{ca leu 7} 13.863 44.251 28.660 
{arrow} 11.602 43.186 28.688 
{arrow}P 17.797 44.799 19.863 
{ca ile 60} 18.265 47.255 19.874 
{arrow} 16.051 46.802 20.944 
{arrow}P 23.922 38.214 39.308 
{ca asn 83} 23.922 40.224 40.794 
{arrow} 26.061 40.114 39.504 
{arrow}P 27.778 37.801 19.646 
{ca gly 92} 28.231 36.229 17.756 
{arrow} 30.368 36.812 18.914 
{arrow}P 19.582 42.075 16.859 
{ca ala 29} 17.313 42.786 16.087 
{arrow} 17.183 41.899 18.421 
@subgroup {SS} dominant off
@balllist {S} color= gold radius= .2
{sg cys 32} 21.635 39.263 14.335 
{sg cys 35} 20.893 39.009 16.272 
@vectorlist {SS} color= yellow  
{ca cys 32}P 19.956 39.881 12.161
{cb cys 32} 20.427 40.358 13.564
{sg cys 32} 21.635 39.263 14.335
{sg cys 35} 20.893 39.009 16.272
{cb cys 35} 19.635 37.762 16.091
{ca cys 35} 20.119 36.409 15.973

@kinemage 3
@caption  (B&T Fig. 2.7b)
Hydrogen-bonding in the mixed beta sheet of thioredoxin.  Mainchain is white, with the beta strands numbered in sequence order.  H-bonding N and O atoms are marked in skyblue and red.  Beta-sheet H-bonds are in gold, and can be turned on and off according to whether they form parallel or antiparallel strand pairs.  (from PDB file 2TRX)
@onewidth
@viewid {sheet face}
@zoom 1.07 
@zslab 130 
@center 20.807 39.066 28.102 
@matrix 
-.946461 0.069655 0.315214 0.193748 -0.658460 0.727251 0.258212 0.749386 0.609711 
@2viewid {sheet edge}
@2zoom 1.07 
@2zslab 200 
@2center 20.807 39.066 28.102 
@2matrix 
-.116179 0.160395 -0.980192 -0.865540 -0.500411 0.020705 -0.487178 .850801 .196965
@group {thioredoxin} 
@subgroup {main ch} dominant
@balllist {N} color= sky radius= .15
{n ile b 5} 12.367 37.081 29.554
{n leu b 7} 13.299 43.08 27.978
{n ile b 23} 21.692 36.457 35.117
{n leu b 24} 21.115 36.179 31.717
{n val b 25} 21.557 38.1 28.931
{n asp b 26} 20.299 38.712 25.786
{n phe b 27} 21.251 40.662 23.125
{n trp b 28} 19.649 41.814 20.28
{n thr b 54} 18.119 33.343 34.531
{n ala b 56} 16.956 36.839 29.121
{n lys b 57} 15.872 39.367 26.794
{n leu b 58} 16.854 41.999 24.623
{n thr b 77} 24.855 39.779 20.743
{n leu b 78} 25.747 38.418 23.78
{n leu b 79} 25.269 39.087 27.141
{n leu b 80} 26.39 38.189 30.361
{n phe b 81} 25.11 38.605 33.443
{n ala b 88} 30.527 38.205 32.092
{n lys b 90} 29.83 37.433 25.177
{n gly b 92} 28.466 37.16 18.9
@balllist {O} color= red radius= .15
{o ile b 5} 13.474 39.356 28.267
{o ala b 22} 20.373 34.831 35.948
{o ile b 23} 22.654 37.554 32.713
{o leu b 24} 19.775 36.732 29.37
{o val b 25} 22.478 39.078 26.394
{o asp b 26} 19.047 40.444 23.769
{o phe b 27} 21.679 40.772 20.329
{o thr b 54} 18.692 34.883 32.462
{o val b 55} 15.069 35.841 29.943
{o ala b 56} 17.818 38.144 26.92
{o lys b 57} 15.099 41.898 26.04
{o leu b 58} 17.874 43.365 22.309
{o pro b 76} 26.186 38.661 19.233
{o thr b 77} 23.992 39.764 23.272
{o leu b 78} 27.22 38.403 26.099
{o leu b 79} 24.252 38.402 29.605
{o leu b 80} 27.332 38.797 32.954
{o phe b 81} 24.44 37.501 35.875
{o ala b 88} 29.161 38.499 29.857
{o lys b 90} 28.31 37.532 22.788
@vectorlist {beta str} color= white 
{ca lys 203} P 10.143 32.018 29.811
{c lys 203} 11.253 33.059 29.615
{o lys 203} 12.17 33.065 30.435
{c lys 203} P 11.253 33.059 29.615
{n ile 204} 11.123 33.874 28.621
{ca ile 204} 12.111 34.962 28.375
{c ile 204} 11.612 36.321 28.792
{o ile 204} 10.453 36.664 28.426
{c ile 204} P 11.612 36.321 28.792
{n ile 205} 12.367 37.081 29.554
{ca ile 205} 12.027 38.44 29.972
{c ile 205} 12.372 39.429 28.838
{o ile 205} 13.474 39.356 28.267
{c ile 205} P 12.372 39.429 28.838
{n his 206} 11.446 40.298 28.479
{ca his 206} 11.783 41.302 27.424
{c his 206} 12.112 42.569 28.198
{o his 206} 11.293 43.004 29.019
{c his 206} P 12.112 42.569 28.198
{n leu 207} 13.299 43.08 27.978
{ca leu 207} 13.863 44.251 28.66
{ca ala 222} P 22.41 35.35 37.142
{c ala 222} 21.386 35.532 36.005
{o ala 222} 20.373 34.831 35.948
{c ala 222} P 21.386 35.532 36.005
{n ile 223} 21.692 36.457 35.117
{ca ile 223} 20.818 36.806 34.011
{c ile 223} 21.646 36.846 32.701
{o ile 223} 22.654 37.554 32.713
{c ile 223} P 21.646 36.846 32.701
{n leu 224} 21.115 36.179 31.717
{ca leu 224} 21.806 36.146 30.397
{c leu 224} 20.983 37.061 29.486
{o leu 224} 19.775 36.732 29.37
{c leu 224} P 20.983 37.061 29.486
{n val 225} 21.557 38.1 28.931
{ca val 225} 20.807 39.066 28.102
{c val 225} 21.278 38.951 26.652
{o val 225} 22.478 39.078 26.394
{c val 225} P 21.278 38.951 26.652
{n asp 226} 20.299 38.712 25.786
{ca asp 226} 20.583 38.656 24.317
{c asp 226} 20.221 40.029 23.687
{o asp 226} 19.047 40.444 23.769
{c asp 226} P 20.221 40.029 23.687
{n phe 227} 21.251 40.662 23.125
{ca phe 227} 21.005 41.909 22.319
{c phe 227} 20.802 41.462 20.873
{o phe 227} 21.679 40.772 20.329
{c phe 227} P 20.802 41.462 20.873
{n trp 228} 19.649 41.814 20.28
{ca trp 228} 19.285 41.313 18.95
{ca leu 253} P 19.32 31.343 35.326
{c leu 253} 18.089 32.036 34.69
{o leu 253} 17.158 31.242 34.404
{c leu 253} P 18.089 32.036 34.69
{n thr 254} 18.119 33.343 34.531
{ca thr 254} 16.99 34.018 33.821
{c thr 254} 17.535 34.418 32.438
{o thr 254} 18.692 34.883 32.462
{c thr 254} P 17.535 34.418 32.438
{n val 255} 16.746 34.215 31.414
{ca val 255} 17.144 34.606 30.037
{c val 255} 16.289 35.822 29.669
{o val 255} 15.069 35.841 29.943
{c val 255} P 16.289 35.822 29.669
{n ala 256} 16.956 36.839 29.121
{ca ala 256} 16.245 38.106 28.783
{c ala 256} 16.736 38.546 27.389
{o ala 256} 17.818 38.144 26.92
{c ala 256} P 16.736 38.546 27.389
{n lys 257} 15.872 39.367 26.794
{ca lys 257} 16.21 39.853 25.43
{c lys 257} 16.015 41.366 25.387
{o lys 257} 15.099 41.898 26.04
{c lys 257} P 16.015 41.366 25.387
{n leu 258} 16.854 41.999 24.623
{ca leu 258} 16.703 43.45 24.404
{c leu 258} 16.832 43.673 22.881
{o leu 258} 17.874 43.365 22.309
{c leu 258} P 16.832 43.673 22.881
{n asn 259} 15.779 44.258 22.319
{ca asn 259} 15.766 44.545 20.861
{ca pro 276} P 23.922 38.971 18.636
{c pro 276} 25.113 39.144 19.588
{o pro 276} 26.186 38.661 19.233
{c pro 276} P 25.113 39.144 19.588
{n thr 277} 24.855 39.779 20.743
{ca thr 277} 25.873 39.843 21.811
{c thr 277} 25.12 39.326 23.062
{o thr 277} 23.992 39.764 23.272
{c thr 277} P 25.12 39.326 23.062
{n leu 278} 25.747 38.418 23.78
{ca leu 278} 25.169 37.909 25.021
{c leu 278} 25.971 38.495 26.177
{o leu 278} 27.22 38.403 26.099
{c leu 278} P 25.971 38.495 26.177
{n leu 279} 25.269 39.087 27.141
{ca leu 279} 25.964 39.551 28.383
{c leu 279} 25.498 38.653 29.508
{o leu 279} 24.252 38.402 29.605
{c leu 279} P 25.498 38.653 29.508
{n leu 280} 26.39 38.189 30.361
{ca leu 280} 25.972 37.4 31.531
{c leu 280} 26.189 38.325 32.761
{o leu 280} 27.332 38.797 32.954
{c leu 280} P 26.189 38.325 32.761
{n phe 281} 25.11 38.605 33.443
{ca phe 281} 25.184 39.436 34.676
{c phe 281} 25.136 38.514 35.912
{o phe 281} 24.44 37.501 35.875
{c phe 281} P 25.136 38.514 35.912
{n lys 282} 25.909 38.911 36.91
{ca lys 282} 25.906 38.257 38.218
{c ala 287} P 31.177 38.159 33.253
{n ala 288} 30.527 38.205 32.092
{ca ala 288} 31.086 37.546 30.915
{c ala 288} 30.307 38.051 29.696
{o ala 288} 29.161 38.499 29.857
{c ala 288} P 30.307 38.051 29.696
{n thr 289} 30.966 38.03 28.574
{ca thr 289} 30.248 38.414 27.319
{c thr 289} 30.682 37.453 26.221
{o thr 289} 31.742 36.835 26.251
{c thr 289} P 30.682 37.453 26.221
{n lys 290} 29.83 37.433 25.177
{ca lys 290} 30.131 36.589 23.992
{c lys 290} 29.539 37.273 22.785
{o lys 290} 28.31 37.532 22.788
{c lys 290} P 29.539 37.273 22.785
{n val 291} 30.354 37.59 21.807
{ca val 291} 29.803 38.241 20.602
{c val 291} 29.618 37.153 19.529
{o val 291} 30.585 36.382 19.295
{c val 291} P 29.618 37.153 19.529
{n gly 292} 28.466 37.16 18.9
{ca gly 292} 28.231 36.229 17.756
@subgroup {str label} dominant 
@labellist {b label} 
{b1} P 10.143 32.018 29.811
{b2} P 22.41 35.35 37.142
{b3} P 19.32 31.343 35.326
{b4} P 23.922 38.971 18.636
{b5} P 31.177 38.159 33.253
@subgroup {Hbonds} 
@vectorlist {parallel} color= gold 
{ile 205 hn} P 13.23 36.69 29.86
{val 255 o} U 14.52 36.1 29.92
{leu 207 hn} P 13.85 42.62 27.28
{lys 257 o} U 14.72 42.11 26.41
{leu 224 hn} P 20.25 35.71 31.88
{thr 254 o} U 19.16 35.13 32.29
{asp 226 hn} P 19.38 38.57 26.14
{ala 256 o} U 18.29 38.27 26.69
{trp 228 hn} P 19.02 42.43 20.75
{leu 258 o} U 18.22 43.09 21.84
{thr 254 hn} P 18.9 33.85 34.89
{ala 222 o} U 19.93 34.54 35.63
{ala 256 hn} P 17.93 36.73 28.94
{leu 224 o} U 19.22 36.73 29.24
{lys 257 hn} P 15.03 39.64 27.26
{ile 205 o} U 13.94 39.44 27.97
{leu 258 hn} P 17.59 41.48 24.2
{asp 226 o} U 18.61 40.75 23.9
@vectorlist {antipar} color= gold 
{ile 223 hn} P 22.57 36.94 35.21
{phe 281 o} U 23.88 37.33 35.68
{val 225 hn} P 22.54 38.22 29.09
{leu 279 o} U 23.74 38.35 29.45
{phe 227 hn} P 22.17 40.29 23.25
{thr 277 o} U 23.45 39.92 23.27
{thr 277 hn} P 23.96 40.21 20.88
{phe 227 o} U 22.36 40.6 20.49
{leu 278 hn} P 26.63 38.08 23.46
{lys 29 o} U 27.81 37.7 22.99
{leu 279 hn} P 24.28 39.21 27.01
{val 225 o} U 23.02 39.12 26.58
{leu 28 hn} P 27.36 38.38 30.2
{ala 288 o} U 28.62 38.46 29.96
{phe 281 hn} P 24.24 38.24 33.11
{ile 223 o} U 23.13 37.76 32.83
{ala 288 hn} P 29.66 38.69 32.03
{leu 28 o} U 28.03 38.77 32.68
{lys 29 hn} P 29. 37.99 25.21
{leu 278 o} U 27.75 38.28 25.83
{gly 292 hn} P 27.76 37.8 19.21
{pro 276 o} U 26.66 38.4 19.23
{asp 304 o} P U 30.9 27.45 34.58
@subgroup {side ch} dominant off
@vectorlist {sc front} color= sea
{ca ile 223}P 20.818 36.806 34.011 
{cb ile 223} 20.189 38.188 34.267 
{ca val 225}P 20.807 39.066 28.102 
{cb val 225} 21.061 40.495 28.616 
{ca phe 227}P 21.005 41.909 22.319 
{cb phe 227} 22.213 42.861 22.401
{ca thr 254}P 16.990 34.018 33.821 
{cb thr 254} 16.532 35.277 34.580 
{ca ala 256}P 16.245 38.106 28.783 
{cb ala 256} 16.572 39.201 29.815 
{ca leu 258}P 16.703 43.450 24.404 
{cb leu 258} 17.806 44.236 25.137 
{ca phe 281}P 25.184 39.436 34.676 
{cb phe 281} 23.993 40.411 34.713 
{ca leu 279}P 25.964 39.551 28.383 
{cb leu 279} 25.594 41.012 28.701 
{ca thr 277}P 25.873 39.843 21.811 
{cb thr 277} 26.366 41.280 22.062 
@vectorlist {sc rear} color= cyan
{ca leu 224}P 21.806 36.146 30.397 
{cb leu 224} 21.833 34.722 29.811 
{ca asp 226}P 20.583 38.656 24.317 
{cb asp 226} 19.735 37.548 23.664 
{ca val 255}P 17.144 34.606 30.037 
{cb val 255} 16.873 33.463 29.041 
{ca lys 257}P 16.210 39.853 25.430 
{cb lys 257} 15.287 39.184 24.395 
{ca leu 280}P 25.972 37.400 31.531 
{cb leu 280} 26.829 36.129 31.683 
{ca leu 278}P 25.169 37.909 25.021 
{cb leu 278} 25.254 36.372 25.060 

@kinemage 4

@caption  (B&T Fig. 2.8)
Hairpin turns as local motifs in beta structure:  animate for a tour.  View2-5 are closups of 2-residue turns, types I, II, I', and II', and View6 is a 3-residue hairpin.  (from PDB file 2SGA)
@onewidth 
@viewid {turn overvw}
@zoom 1.13
@zslab 150
@center -8.904 13.693 20.473
@matrix
-0.44232  .77269 -.4553 -.8289 -.54605 -.12145 -.34246 .32368  .882
@2viewid {turn I}
@2zoom 3.34
@2zslab 160
@2center 2.119 14.787 34.171
@2matrix
0.558805 -.4109 -.720346 -.464328 -.874726 .138762 -.687122 .256935 -.679593
@3viewid {turn II}
@3zoom 3.57
@3zslab 100
@3center -16.285 17.373 24.789
@3matrix
0.903745 .297272 -.308017 -.426584 .565504 -.705855 -.035647 .769308 .637883
@4viewid {turn I'}
@4zoom 3.47
@4zslab 150
@4center 7.242 9.003 19.431
@4matrix
0.189609 .935514 .298098 -.534165 -.156459 .830775 .823842 -.316756 .470053
@5viewid {turn II'}
@5zoom 3.44
@5zslab 170
@5center -7.539 15.240 36.192
@5matrix
-0.963691 .045814 .263057 .250893 .492531 .833347 -.091384 .869089 -.486142 
@6viewid {3-res hairpin}
@6zoom 3.45
@6zslab 94
@6center -24.82 17.02 22.035
@6matrix
-0.47105 -.56277 -.67927 -.22219 -.66952 .70878 -.85366 .4848 .19034
@group {SGPA} animate moview= 1
@subgroup {Calphas} dominant
@vectorlist {turn ca} color= sea 
{ca thr 33}P -4.466 18.494 35.75
{ca gly 34}-5.599 19.725 39.191
{ca gly 39}-9.408 19.703 38.939
{ca ser 40}-9.558 19.919 35.105
{ca val 48b}P 8.518 12.219 18.186
{ca asn 48c} 11.904 10.762 17.166
{ca gly 48d} 11.016 7.592 19.113
{ca val 49}9.973 9.481 22.291
{ca trp 66}P -0.685 16.434 33.65
{ca ser 84}-1.562 13.022 35.113
{ca ile 85}0.444 11.421 32.268
{ca gly 86}3.437 13.717 32.004
{ca gln 192a}P -19.929 17.223 26.204
{ca pro 192b} -17.393 19.03 28.421
{ca gly 193}-14.569 16.635 29.28
{ca asp 194}-14.674 15.071 25.794
{ca asn 219}P -25.083 17.577 23.99
{ca cys 220}-25.447 13.799 23.762
{ca arg 221}-29.109 13.824 24.722
{ca thr 222}-30.376 16.334 22.189
{ca gly 223}-27.443 15.808 19.834
@vectorlist {d1} color= white 
{ca ile 16}P -3.718 4.79 28.464 {ca ala 17}-5.417 4.945 25.056
{ca gly 18}-7.196 7.497 22.877
{ca gly 19}-10.431 8.796 24.457
{ca glu 29}-9.39 8.229 28.051
{ca ala 30}-9.305 10.882 30.756
{ca ile 31}-6.235 13.065 31.35
{ca thr 32}-6.295 15.55 34.246
{ca thr 33}-4.466 18.494 35.75
{ca ser 40}P -9.558 19.919 35.105 {ca arg 41}-10.302 16.946 32.849
{ca cys 42}-9.833 16.49 29.09
{ca ser 43}-9.453 13.345 26.962
{ca leu 44}-6.335 11.914 25.317
{ca gly 45}-6.37 12.267 21.517
{ca phe 46}-3.689 9.919 20.165
{ca asn 47}-0.438 8.498 21.441
{ca val 48}2.383 9.476 19.091
{ca ser 48a} 6.144 9.265 18.692
{ca val 48b} 8.518 12.219 18.186 {ca val 49}P 9.973 9.481 22.291
{ca ala 50}6.372 8.729 23.382
{ca his 51}3.966 11.683 23.591
{ca ala 52}0.23 12.236 23.634
{ca leu 53}-1.757 14.742 21.511
{ca thr 54}-4.753 16.498 23.059
{ca ala 55}-6.632 19.819 22.588
{ca gly 56}-4.655 23.031 22.877
{ca his 57}-7.37 24.625 25.037
{ca cys 58}-6.591 21.837 27.489
{ca thr 59}-2.765 22.084 27.436
{ca asn 62}-2.963 25.89 27.839
{ca ile 63}-4.248 25.2 31.401
{ca ser 64}-1.04 23.745 32.881
{ca ala 65}2.294 22.117 32.085
{ca ser 65a} 1.596 19.334 34.645
{ca trp 66}-0.685 16.434 33.65
{ca gly 86}P 3.437 13.717 32.004 {ca thr 87}4.668 17.146 31.07
{ca arg 88}3.317 19.487 28.403
{ca thr 89}5.876 20.102 25.645
{ca gly 90}3.77 22.234 23.236
{ca thr 91}0.46 24.02 22.99
{ca ser 93}-1.459 26.023 20.378
{ca phe 94}-4.852 27.628 21.061
{ca pro 99a} -6.821 29.478 19.767
{ca asn 100}-6.331 29.777 15.953
{ca asn 101}-5.433 26.058 16.157
{ca asp 102}-6.6 23.658 18.925
{ca tyr 103}-3.813 21.119 19.61
{ca gly 104}-1.171 20.462 22.317
{ca ile 105}1.273 17.654 23.146
{ca ile 106}2.391 15.995 26.342
{ca arg 107}5.522 13.869 26.837
{ca his 108}4.656 10.697 28.797
{ca ser 109}6.381 10.135 32.165
{ca asn 110}5.822 6.392 31.559
{ca pro 111}6.619 5.451 27.937
{ca ala 112}5.021 2.026 28.619
{ca ala 113}1.633 3.797 28.822
{ca ala 114}1.725 5.026 25.205
{ca asp 115}-0.972 2.663 23.884
{ca gly 116}-1.401 3.141 20.097
{ca arg 117}-5.18 2.467 20.154
{ca val 118}-8.471 4.211 20.915
{ca tyr 119}-10.609 2.953 23.825
{ca leu 120}-14.128 2.011 22.718
{ca tyr 120a} -15.795 2.138 26.136
{ca asn 120b} -17.061 -1.456 25.828
{ca gly 120c} -13.95 -3.261 27.113
{ca ser 120d} -12.424 -3.237 23.611
{ca tyr 121}-10.009 -1.006 21.712
{ca gln 122}-9.54 0.106 18.118
{ca asp 123}-5.976 -0.223 16.787
{ca ile 124}-4.667 2.951 15.136
{ca thr 125}-2.136 2.596 12.319
{ca val 231}P -4.708 15.514 13.409 {ca thr 232}-2.308 15.862 10.452
{ca glu 233}-1.673 19.568 11.248
{ca ala 234}-0.837 18.701 14.889
{ca leu 235}1.468 15.857 13.766
{ca ser 235a} 3.423 18.075 11.324
{ca ala 236}3.657 20.873 13.929
{ca tyr 237}5.638 18.569 16.211
{ca gly 238}7.273 16.13 13.8
{ca ala 239}5.188 13.291 15.278
{ca thr 240}3.839 10.033 13.897
{ca val 241}0.857 8.087 15.331
{ca leu 242}1.652 4.869 17.206
@vectorlist {d2} color= white 
{ca thr 125}P -2.136 2.596 12.319 {ca thr 126}-2.148 5.826 10.32
{ca ala 127}-3.374 9.423 10.194
{ca gly 128}-5.551 10.797 7.382
{ca asn 129}-7.688 13.7 6.209
{ca ala 130}-11.463 13.635 6.684
{ca phe 131}-13.928 13.966 3.813
{ca val 132}-17.556 15.157 3.715
{ca gly 133}-19.907 12.213 4.253
{ca gln 134}-17.272 10.028 5.948
{ca ala 135}-18.575 7.685 8.692
{ca val 136}-16.576 8.515 11.848
{ca gln 137}-16.429 7.711 15.548
{ca arg 138}-15.389 9.889 18.48
{ca ser 139}-14.126 8.56 21.858
{ca gly 140}-14.144 10.815 24.953
{ca ser 141}-14.063 10.579 28.72
{ca thr 142}-17.501 12.115 29.385
{ca thr 143}-19.78 10.46 26.826
{ca gly 156}-17.647 7.504 25.746
{ca leu 157}-18.007 6.367 22.121
{ca arg 158}-20.356 8.062 19.654
{ca ser 159}-20.731 7.776 15.872
{ca gly 160}-21.851 10.098 13.051
{ca ser 161}-20.524 11.648 9.848
{ca val 162}-18.404 14.521 8.669
{ca thr 163}-20.655 17.323 7.468
{ca gly 164}-18.086 20.041 6.644
{ca leu 165}-14.451 20.977 6.469
{ca asn 166}-12.412 24.087 7.146
{ca ala 167}-15.042 25.511 9.505
{ca thr 168}-14.397 28.671 11.528
{ca val 169}-15.595 28.474 15.132
{ca asn 170}-16.054 31.347 17.556
{ca tyr 171}-15.749 30.29 21.203
{ca gly 172}-16.44 33.825 22.512
{ca ser 173}-14.122 34.846 25.353
{ca ser 174}-11.933 31.824 24.416
{ca gly 175}-11.291 33.091 20.869
{ca ile 176}-11.724 31.781 17.362
{ca val 177}-10.352 28.641 15.732
{ca tyr 178}-10.026 28.01 11.973
{ca gly 179}-9.767 24.966 9.713
{ca met 180}-11.964 22.658 11.761
{ca ile 181}-13.66 19.419 10.698
{ca gln 182}-17.415 19.629 11.332
{ca thr 183}-19.516 16.58 12.296
{ca asn 184}-23.003 15.714 13.508
{ca val 190}-21.447 13.748 16.404
{ca cys 191}-22.394 14.911 19.902
{ca ala 192}-19.913 15.759 22.671
{ca gln 192a} -19.929 17.223 26.204
{ca asp 194}P -14.674 15.071 25.794 {ca ser 195}-12.253 17.723 24.452
{ca gly 196}-8.979 16.437 23.067
{ca gly 197}-10.472 12.994 22.395
{ca ser 198}-10.126 10.92 19.263
{ca leu 199}-11.964 11.356 15.981
{ca phe 200}-11.153 8.27 13.827
{ca ala 201}-12.499 5.996 11.036
{ca gly 202}-11.344 2.418 11.689
{ca ser 207}-7.554 2.429 12.105
{ca thr 208}-7.115 5.914 10.614
{ca ala 209}-6.744 8.84 13.051
{ca leu 210}-8.503 12. 11.883
{ca gly 211}-8.943 14.651 14.565
{ca leu 212}-8.962 15.921 18.122
{ca thr 213}-12.246 17.045 19.707
{ca ser 214}-12.303 20.844 20.053
{ca gly 215}-15.855 21.976 20.829
{ca gly 216} -19.411 22.276 19.536
{ca ser 217}-23.019 22.891 20.474
{ca gly 218}-25.723 20.812 22.145
{ca asn 219}-25.083 17.577 23.99
{ca gly 223}P -27.443 15.808 19.834 {ca gly 224}-25.391 18.666 18.424
{ca thr 225}-22.621 19.757 16.103
{ca thr 226}-18.957 19.186 16.983
{ca phe 227} -15.69 20.552 15.557
{ca tyr 228}-12.295 18.806 15.52
{ca gln 229}-8.744 19.928 14.87
{ca pro 230}-7.327 17.897 11.956
{ca val 231}-4.708 15.514 13.409
@subgroup {labels} dominant
@labellist {turn type} color= cyan 
{ type I} 0.808 14.149 33.34
{ type II} -16.796 16.712 26.91
{ type I'} 9.9 10.4 19.6
{ type II'} -7.15 19.4 36.5
<R221>{ 3-residue} -26.7 16 22.2
@group {turn I} dominant animate moview= 2
@balllist {mcn} color= sky radius= .10 
{n ser 84}-1.605 14.413 34.531
{n ile 85}-0.469 12.245 33.074
{n gly 86}2.081 13.211 32.328
@balllist {mco} color= red radius= .10 
{o trp 66}0.663 14.683 34.63
{o ser 84}0.144 11.33 35.09
{o ile 85}2.655 11.167 31.46
@vectorlist {mc} color= sea 
{ca trp 66}P -0.685 16.434 33.65 {c trp 66}-0.466 15.087 34.352
{o trp 66}0.663 14.683 34.63
{c trp 66}P -0.466 15.087 34.352 {n ser 84}-1.605 14.413 34.531
{ca ser 84}-1.562 13.022 35.113
{c ser 84}-0.532 12.142 34.4
{o ser 84}0.144 11.33 35.09
{c ser 84}P -0.532 12.142 34.408 {n ile 85}-0.469 12.245 33.074
{ca ile 85}0.444 11.421 32.268
{c ile 85}1.836 11.936 31.992
{o ile 85}2.655 11.167 31.46
{c ile 85}P 1.836 11.936 31.992 {n gly 86}2.081 13.211 32.328
{ca gly 86}3.437 13.717 32.004
@vectorlist {mc} color= white 
{ca ser 64}P -1.04 23.745 32.881 {ca ala 65}2.294 22.117 32.085
{c ala 65}2.251 20.73 32.751
{o ala 65}2.864 19.805 32.182
{c ala 65}P 2.251 20.73 32.751 {n ser 65a} 1.575 20.6 33.892
{ca ser 65a} 1.596 19.334 34.645
{c ser 65a} 0.331 18.513 34.476
{o ser 65a} -0.732 19.002 34.831
{c ser 65a} P 0.331 18.513 34.476 {n trp 66}0.451 17.305 33.915
{ca trp 66}-0.685 16.434 33.65
{ca gly 86}P 3.437 13.717 32.004 {c gly 86}3.412 15.243 31.934
{o gly 86}2.595 15.912 32.573
{c gly 86}P 3.412 15.243 31.934 {n thr 87}4.431 15.698 31.191
{ca thr 87}4.668 17.146 31.07
{c thr 87}4.356 17.668 29.653
{o thr 87}4.79 17.087 28.643
{c thr 87}P 4.356 17.668 29.653 {n arg 88}3.668 18.809 29.68
{ca arg 88}3.317 19.487 28.403
{ca thr 89}5.876 20.102 25.645
@balllist {sco} color= red master= {side ch} off radius= .10 
{og ser 84}-3.519 12.493 33.756
@labellist {sc} color= cyan master= {side ch} off 
<86>{ Gly} 3.437 13.717 32.004
@vectorlist {sc} color= cyan master= {side ch} off 
{ca ser 84}P -1.562 13.022 35.113 {cb ser 84}-2.889 12.317 34.999
{og ser 84}-3.519 12.493 33.756
{ca ile 85}P 0.444 11.421 32.268 {cb ile 85}-0.251 11.014 30.888
{cg1 ile 85}-0.569 12.323 30.074
{cd1 ile 85}-0.876 11.995 28.575
{cb ile 85}P -0.251 11.014 30.888 {cg2 ile 85}-1.535 10.182 31.137
@vectorlist {hb} color= purple 
<2.185>{gly 86 hn} P U 1.449 13.848 32.77 {trp 66 o} U .899 14.432 34.072
@vectorlist {hb} color= brown 
<1.935>{trp 66 hn} P U 1.329 16.915 33.638 {gly 86 o} U 2.215 16.213 32.893
<1.823>{arg 88 hn} P U 3.354 19.27 30.51 {ala 65 o} U 3.011 19.645 31.68
@labellist {turn type} color= cyan 
{ type I} 0.808 14.149 33.34
@group {turn II} dominant animate moview= 3
@balllist {mcn} color= sky radius= .10 
{n pro 192b} -18.613 18.567 27.74
{n gly 193}-15.377 17.781 28.822
{n asp 194}-14.99 15.821 27.005
@balllist {mco} color= red radius= .10 
{o gln 192a} -17.506 17.091 26.437
{o pro 192b} -17.366 16.917 29.58
{o gly 193}-13.172 15.076 28.144
@vectorlist {mc} color= sea 
{ca gln 192a}P -19.929 17.223 26.204 {c gln 192a} -18.602 17.604 26.816
{o gln 192a} -17.506 17.091 26.437
{c gln 192a} P -18.602 17.604 26.816 {n pro 192b} -18.613 18.567 27.74
{ca pro 192b} -17.393 19.03 28.421
{c pro 192b} -16.701 17.8 29.011
{o pro 192b} -17.366 16.917 29.58
{c pro 192b} P -16.701 17.8 29.011 {n gly 193}-15.377 17.781 28.822
{ca gly 193}-14.569 16.635 29.28
{c gly 193}-14.174 15.778 28.047
{o gly 193}-13.172 15.076 28.144
{c gly 193}P -14.174 15.778 28.047 {n asp 194}-14.99 15.821 27.005
{ca asp 194}-14.674 15.071 25.794
@vectorlist {mc} color= white
{ca cys 191}P -22.394 14.911 19.902 {ca ala 192}-19.913 15.759 22.671
{c ala 192}-20.329 16.651 23.85
{o ala 192}-21.179 17.531 23.673
{c ala 192}P -20.329 16.651 23.85 {n gln 192a} -19.662 16.436 24.957
{ca gln 192a} -19.929 17.223 26.204
{ca asp 194}P -14.674 15.071 25.794 {c asp 194}-13.547 15.728 24.975
{o asp 194}-12.998 15.06 24.08
{c asp 194}P -13.547 15.728 24.975 {n ser 195}-13.295 16.994 25.225
{ca ser 195}-12.253 17.723 24.452
{ca gly 196}-8.979 16.437 23.067
@labellist {sc} color= cyan master= {side ch} off 
<193>{ Gly} -14.569 16.635 29.28
@vectorlist {sc} color= cyan master= {side ch} off 
{ca pro 192b} P -17.393 19.03 28.421 {cb pro 192b} -17.9 20.001 29.498
{cg pro 192b} -19.151 20.546 28.868
{cd pro 192b} -19.803 19.291 28.244
{n pro 192b} P -18.613 18.567 27.74 {cd pro 192b} -19.803 19.291 28.244
@vectorlist {hb} color= purple 
{asp 194 hn} P U -15.82 16.37 27.05 {gln 192 o} U -17. 16.88 26.62
@labellist {turn type} color= cyan 
{ type II} -16.796 16.712 26.91
@group {turn I'} dominant animate moview= 4
@balllist {mcn} color= sky radius= .10 
{n asn 48c} 10.535 11.305 17.169
{n gly 48d} 11.009 8.741 18.2
{n val 49}10.364 9.094 20.933
@balllist {mco} color= red radius= .10 
{o val 48b} 10.451 11.582 19.414
{o asn 48c} 12.98 9.627 18.943
{o gly 48d} 10.585 6.883 21.341
@vectorlist {mc} color= sea 
{ca val 48b}P 8.518 12.219 18.186 {c val 48b} 9.95 11.683 18.302
{o val 48b} 10.451 11.582 19.414
{c val 48b} P 9.95 11.683 18.302 {n asn 48c} 10.535 11.305 17.169
{ca asn 48c} 11.904 10.762 17.166
{c asn 48c} 12.005 9.616 18.191
{o asn 48c} 12.98 9.627 18.943
{c asn 48c} P 12.005 9.616 18.191 {n gly 48d} 11.009 8.741 18.2
{ca gly 48d} 11.016 7.592 19.113
{c gly 48d} 10.632 7.863 20.558
{o gly 48d} 10.585 6.883 21.341
{c gly 48d} P 10.632 7.863 20.558 {n val 49}10.364 9.094 20.933
{ca val 49}9.973 9.481 22.291
@vectorlist {mc} color= white
{ca phe 46}P -3.689 9.919 20.165 {ca asn 47}-0.438 8.498 21.441
{c asn 47}0.404 8.555 20.151
{o asn 47}0.049 7.948 19.108
{c asn 47}P 0.404 8.555 20.151 {n val 48}1.519 9.292 20.237
{ca val 48}2.383 9.476 19.091
{c val 48}3.865 9.356 19.459
{o val 48}4.188 9.367 20.675
{c val 48}P 3.865 9.356 19.459 {n ser 48a} 4.685 9.33 18.43
{ca ser 48a} 6.144 9.265 18.692
{c ser 48a} 6.787 10.485 18.039
{o ser 48a} 6.401 10.835 16.896
{c ser 48a} P 6.787 10.485 18.039 {n val 48b} 7.721 11.081 18.755
{ca val 48b} 8.518 12.219 18.186
{ca val 49}P 9.973 9.481 22.291 {c val 49}8.418 9.557 22.338
{o val 49}7.878 10.307 21.537
{c val 49}P 8.418 9.557 22.338 {n ala 50}7.831 8.797 23.233
{ca ala 50}6.372 8.729 23.382
{c ala 50}5.76 10.015 23.941
{o ala 50}6.15 10.549 24.996
{c ala 50}P 5.76 10.015 23.941 {n his 51}4.728 10.469 23.227
{ca his 51}3.966 11.683 23.591
{c his 51}2.485 11.379 23.341
{o his 51}2.061 10.323 22.792
{c his 51}P 2.485 11.379 23.341 {n ala 52}1.671 12.301 23.829
{ca ala 52}0.23 12.236 23.634
{ca leu 53}-1.757 14.742 21.511
@balllist {scn} color= sky master= {side ch} off radius= .10 
{nd2 asn 48c} 14.119 13.834 16.821
@balllist {sco} color= red master= {side ch} off radius= .10 
{od1 asn 48c} 12.575 12.987 15.386
@labellist {sc} color= cyan master= {side ch} off 
<48d>{ Gly} 11.016 7.592 19.113
@vectorlist {sc} color= cyan master= {side ch} off 
{ca asn 48c} P 11.904 10.762 17.166 {cb asn 48c} 12.943 11.852 17.493
{cg asn 48c} 13.18 12.929 16.473
{od1 asn 48c} 12.575 12.987 15.386
{cg asn 48c} P 13.18 12.929 16.473 {nd2 asn 48c} 14.119 13.834 16.821
@vectorlist {hb} color= purple
{val 49 hn} P U 10.44 9.8 20.23 {val 48 o} U 10.45 11.05 19.66
@vectorlist {hb} color= brown
{val 48 hn} P U 7.88 10.75 19.68 {val 49 o} U 7.88 10.44 20.98
<1.829>{val 48 hn} P U 1.826 9.753 21.07 {his 51 o} U 1.991 10.152 22.275
<1.853>{his 51 hn} P U 4.398 10.021 22.396 {val 48 o} U 4.251 9.563 21.191
@labellist {turn type} color= cyan 
{ type I'} 10.157 10.389 19.618
@group {turn II'} dominant animate moview= 5
@balllist {mcn} color= sky radius= .10 
{n thr 33}-5.43 17.536 35.167
{n gly 34}-4.816 19.092 38.068
{n gly 39}-7.995 20.088 39.08
{n ser 40}-9.074 19.935 36.494
@balllist {mco} color= red radius= .10 
{o thr 33}-6.34 19.774 36.524
{o gly 34}-7.222 17.96 38.841
{o gly 39}-11.114 19.315 37.355
{o ser 40}-8.408 17.882 34.722
@vectorlist {mc} color= sea 
{ca thr 33}P -4.466 18.494 35.75 {c thr 33}-5.29 19.198 36.845
{o thr 33}-6.34 19.774 36.524
{c thr 33}P -5.29 19.198 36.845 {n gly 34}-4.816 19.092 38.068
{ca gly 34}-5.599 19.725 39.191
{c gly 34}-7.04 19.167 39.055
{o gly 34}-7.222 17.96 38.841
{c gly 34}P -7.04 19.167 39.055 {n gly 39}-7.995 20.088 39.08
{ca gly 39}-9.408 19.703 38.939
{c gly 39}-9.907 19.64 37.494
{o gly 39}-11.114 19.315 37.355
{c gly 39}P -9.907 19.64 37.494 {n ser 40}-9.074 19.935 36.494
{ca ser 40}-9.558 19.919 35.105
@vectorlist {mc} color= white
{ca glu 29}P -9.39 8.229 28.051 {ca ala 30}-9.305 10.882 30.756
{c ala 30}-7.845 11.163 31.079
{o ala 30}-7.061 10.336 31.514
{c ala 30}P -7.845 11.163 31.079 {n ile 31}-7.511 12.465 30.951
{ca ile 31}-6.235 13.065 31.35
{c ile 31}-6.713 14.3 32.211
{o ile 31}-7.673 14.998 31.936
{c ile 31}P -6.713 14.3 32.211 {n thr 32}-5.927 14.474 33.283
{ca thr 32}-6.295 15.55 34.246
{c thr 32}-5.091 16.37 34.685
{o thr 32}-3.902 15.943 34.586
{c thr 32}P -5.091 16.37 34.685 {n thr 33}-5.43 17.536 35.167
{ca thr 33}-4.466 18.494 35.75
{ca ser 40}P -9.558 19.919 35.105 {c ser 40}-9.423 18.54 34.438
{o ser 40}-8.408 17.882 34.722
{c ser 40}P -9.423 18.54 34.438 {n arg 41}-10.373 18.273 33.554
{ca arg 41}-10.302 16.946 32.849
{c arg 41}-10.542 17.15 31.351
{o arg 41}-11.43 17.893 30.969
{c arg 41}P -10.542 17.15 31.351 {n cys 42}-9.7 16.495 30.574
{ca cys 42}-9.833 16.49 29.09
{c cys 42}-9.711 15.001 28.715
{o cys 42}-9.633 14.188 29.666
{c cys 42}P -9.711 15.001 28.715 {n ser 43}-9.606 14.759 27.431
{ca ser 43}-9.453 13.345 26.962
{ca leu 44}-6.335 11.914 25.317
@labellist {sc} color= cyan master= {side ch} off 
<34>{ Gly} -5.599 19.725 39.191
<39>{ Gly} -9.408 19.703 38.939
@vectorlist {hb} color= purple 
{ser 40 hn} P U -8.12 20.17 36.69 {thr 33 o} U -6.87 19.89 36.58
@vectorlist {hb} color= brown 
<2.032>{ile 31 hn} P U -8.141 13.135 30.558 {cys 42 o} U -9.185 13.872 29.934
<2.084>{thr 33 hn} P U -6.374 17.866 35.176 {ser 40 o} U -7.798 17.877 34.858
<1.881>{cys 42 hn} P U -8.926 15.964 30.918 {ile 31 o} U -8.049 15.288 31.631
@labellist {turn type} color= cyan 
{ type II'} -7.182 19.566 36.671
@group {3-res hairpin} dominant animate moview= 6 
@balllist {mcn} color= sky radius= .1
{n cys 220}-25.16 15.164 24.201
{n arg 221}-27.692 14.252 24.514
{n thr 222}-29.676 15.596 23.247
{n gly 223}-28.353 15.908 20.999
@balllist {mco} color= red radius= .1
{o asn 219}-26.132 16.15 22.41
{o cys 220}-27.17 12.174 23.637
{o arg 221}-30.803 13.644 23.002
{o thr 222}-30.223 16.449 19.794
@vectorlist {mc} color= sea
{ca asn 219}P -25.083 17.577 23.99 {c asn 219}-25.503 16.209 23.464
{o asn 219}-26.132 16.15 22.41
{c asn 219}P -25.503 16.209 23.464 {n cys 220}-25.16 15.164 24.201
{ca cys 220}-25.447 13.799 23.762
{c cys 220}-26.874 13.348 23.983
{o cys 220}-27.17 12.174 23.637
{c cys 220}P -26.874 13.348 23.983 {n arg 221}-27.692 14.252 24.514
{ca arg 221}-29.109 13.824 24.722
{c arg 221}-29.952 14.35 23.572
{o arg 221}-30.803 13.644 23.002
{c arg 221}P -29.952 14.35 23.572 {n thr 222}-29.676 15.596 23.247
{ca thr 222}-30.376 16.334 22.189
{c thr 222}-29.635 16.222 20.863
{o thr 222}-30.223 16.449 19.794
{c thr 222}P -29.635 16.222 20.863 {n gly 223}-28.353 15.908 20.999
{ca gly 223}-27.443 15.808 19.834
@vectorlist {mc} color= white
{ca ser 214}P -12.303 20.844 20.053 {ca gly 215}-15.855 21.976 20.829
{c gly 215}-17.082 21.713 19.985
{o gly 215}-17.087 20.843 19.11
{c gly 215}P -17.082 21.713 19.985 {n gly 216}-18.141 22.445 20.322
{ca gly 216}-19.411 22.276 19.536
{c gly 216}-20.578 22.871 20.335
{o gly 216}-20.383 23.716 21.212
{c gly 216}P -20.578 22.871 20.335 {n ser 217}-21.722 22.432 19.883
{ca ser 217}-23.019 22.891 20.474
{c ser 217}-23.837 21.647 20.817
{o ser 217}-23.605 20.547 20.307
{c ser 217}P -23.837 21.647 20.817 {n gly 218}-24.814 21.856 21.678
{ca gly 218}-25.723 20.812 22.145
{c gly 218}-25.028 19.867 23.105
{o gly 218}-24.054 20.201 23.806
{c gly 218}P -25.028 19.867 23.105 {n asn 219}-25.54 18.637 23.088
{ca asn 219}-25.083 17.577 23.99
{ca gly 223}P -27.443 15.808 19.834 {c gly 223}-26.896 17.239 19.656
{o gly 223}-27.305 18.164 20.408
{c gly 223}P -26.896 17.239 19.656 {n gly 224}-25.992 17.346 18.693
{ca gly 224}-25.391 18.666 18.424
{c gly 224}-24.415 18.54 17.27
{o gly 224}-24.391 17.531 16.541
{c gly 224}P -24.415 18.54 17.27 {n thr 225}-23.652 19.594 17.121
{ca thr 225}-22.621 19.757 16.103
{c thr 225}-21.283 19.801 16.851
{o thr 225}-21.254 20.459 17.925
{c thr 225}P -21.283 19.801 16.851 {n thr 226}-20.281 19.153 16.296
{ca thr 226}-18.957 19.186 16.983
{c thr 226}-17.906 19.487 15.944
{o thr 226}-18.08 19.177 14.736
{c thr 226}P -17.906 19.487 15.944 {n phe 227}-16.823 20.109 16.401
{ca phe 227}-15.69 20.552 15.557
{ca tyr 228}-12.295 18.806 15.52
@vectorlist {hb} color= purple 
<1.911>{gly 223 hn} P U -27.917 15.72 21.879 {asn 219 o} U -26.667 16.021 22.251
@vectorlist {hb} color= brown
<2.310>{asn 219 hn} P U -26.267 18.352 22.463 {gly 223 o} U -26.994 18.22 21.024
<2.362>{gly 215 hn} P U -14.767 21.014 19.268 {phe 227 o} U -14.433 20.126 17.914
<1.874>{ser 217 hn} P U -21.815 21.778 19.133 {thr 225 o} U -21.422 20.855 18.287
<2.595>{thr 225 hn} P U -23.728 20.391 17.72 {ser 217 o} U -23.642 20.5 19.531
<1.858>{phe 227 hn} P U -16.697 20.325 17.369 {gly 215 o} U -16.97 20.688 18.588
@labellist {sc} color= cyan master= {side ch} off 
<223>{ Gly} -27.6 15.808 19.834
@labellist {lbl} color= cyan 
<R221>{3-residue} -26.7 16 22.2

@kinemage 5
@caption (B&T Fig. 2.9)
Ribonuclease A, part 1 - two different representations.  The all-atom image includes main chain (white), side chains (cyan), and hydrogens (skyblue - on only one half of the molecule), plus waters in the active site (red balls); the mainchain-Hbond image includes main chain (bluetint) and H-bonds (purple).  Click "Animate" to cycle between them.  (from PDB file 7RSA)
@onewidth 
@1viewid {overview}
@1zoom 1.33
@1zslab 140
@1center 30.254 16.583 12.164
@1matrix
-0.27742 -.63585 .72023 -.79646 -.26704 -.54253 .5373 -.72414 -.43235
@2viewid {act site cleft}
@2zoom 2.31
@2zslab 220
@2center 31.189 15.875 7.968
@2matrix
-0.81132 -.13125 .56968 -.30556 -.73555 -.60464 .49839 -.66463 .55666
@3viewid {Gln 11}
@3zoom 3.68
@3zslab 220
@3center 24.054 17.905 10.457
@3matrix
0.19816 -.48186 .85355 -.91791 -.39662 -.01081 .34374 -.78134 -.5209
@4viewid {domain w/ H}
@4zoom 2.56
@4zslab 220
@4center 21.563 9.292 21.
@4matrix 
0.09255 -.59732 .79664 -.72312 -.59034 -.35862 .6845 -.54288 -.48658
@group {RNAse all} animate
@vectorlist {main ch} color= white 
{n lys 1}P 17.208 26.496 -2.12
{ca lys 1}17.586 25.166 -1.492
{c lys 1}18.376 25.526 -0.224
{o lys 1}18.8 26.649 -0.055
{c lys 1}P 18.376 25.526 -0.224
{n glu 2}18.478 24.531 0.619
{ca glu 2}19.24 24.741 1.886
{c glu 2}20.671 25.2 1.614
{o glu 2}21.343 24.641 0.763
{c glu 2}P 20.671 25.2 1.614
{n thr 3}21.061 26.2 2.373
{ca thr 3}22.444 26.745 2.238
{c thr 3}23.424 25.749 2.981
{o thr 3}23.051 24.967 3.783
{c thr 3}P 23.424 25.749 2.981
{n ala 4}24.671 25.898 2.559
{ca ala 4}25.727 25.053 3.145
{c ala 4}25.832 25.387 4.647
{o ala 4}26.026 24.455 5.43
{c ala 4}P 25.832 25.387 4.647
{n ala 5}25.675 26.612 5.036
{ca ala 5}25.745 27.011 6.425
{c ala 5}24.64 26.34 7.232
{o ala 5}24.857 25.861 8.359
{c ala 5}P 24.64 26.34 7.232
{n ala 6}23.43 26.351 6.646
{ca ala 6}22.267 25.744 7.297
{c ala 6}22.43 24.247 7.39
{o ala 6}22.041 23.63 8.398
{c ala 6}P 22.43 24.247 7.39
{n lys 7}22.949 23.617 6.365
{ca lys 7}23.192 22.195 6.327
{c lys 7}24.177 21.845 7.463
{o lys 7}24.027 20.845 8.162
{c lys 7}P 24.177 21.845 7.463
{n phe 8}25.168 22.68 7.647
{ca phe 8}26.159 22.41 8.754
{c phe 8}25.464 22.381 10.086
{o phe 8}25.714 21.527 10.967
{c phe 8}P 25.464 22.381 10.086
{n glu 9}24.602 23.358 10.36
{ca glu 9}23.875 23.417 11.595
{c glu 9}23.035 22.159 11.803
{o glu 9}22.986 21.565 12.88
{c glu 9}P 23.035 22.159 11.803
{n arg 10}22.299 21.779 10.733
{ca arg 10}21.453 20.602 10.796
{c arg 10}22.214 19.305 11.033
{o arg 10}21.791 18.446 11.789
{c arg 10}P 22.214 19.305 11.033
{n gln 11}23.3 19.14 10.351
{ca gln 11}24.054 17.905 10.457
{c gln 11}24.923 17.82 11.712
{o gln 11}25.16 16.714 12.157
{c gln 11}P 24.923 17.82 11.712
{n his 12}25.409 18.956 12.227
{ca his 12}26.447 18.922 13.244
{c his 12}26.154 19.594 14.545
{o his 12}26.957 19.353 15.478
{c his 12}P 26.154 19.594 14.545
{n met 13}25.198 20.471 14.647
{ca met 13}25.04 21.192 15.911
{c met 13}24.002 20.607 16.833
{o met 13}22.889 20.356 16.395
{c met 13}P 24.002 20.607 16.833
{n asp 14}24.329 20.459 18.115
{ca asp 14}23.344 20.093 19.09
{c asp 14}23.661 20.886 20.395
{o asp 14}24.159 20.357 21.349
{c asp 14}P 23.661 20.886 20.395
{n ser 15}23.217 22.146 20.366
{ca ser 15}23.394 23.049 21.522
{c ser 15}22.425 22.746 22.643
{o ser 15}22.556 23.4 23.693
{c ser 15}P 22.425 22.746 22.643
{n ser 16}21.48 21.907 22.463
{ca ser 16}20.414 21.565 23.422
{c ser 16}20.848 20.573 24.447
{o ser 16}20.07 20.378 25.472
{c ser 16}P 20.848 20.573 24.447
{n thr 17}21.956 19.915 24.279
{ca thr 17}22.44 18.943 25.241
{c thr 17}23.936 19.195 25.423
{o thr 17}24.581 19.663 24.515
{c thr 17}P 23.936 19.195 25.423
{n ser 18}24.454 18.889 26.607
{ca ser 18}25.847 19.045 26.931
{c ser 18}26.737 17.889 26.47
{o ser 18}27.937 18.031 26.319
{c ser 18}P 26.737 17.889 26.47
{n ala 19}26.1 16.722 26.241
{ca ala 19}26.701 15.481 25.857
{c ala 19}25.535 14.465 25.582
{o ala 19}24.428 14.645 25.974
{c ala 19}P 25.535 14.465 25.582
{n ala 20}25.942 13.418 24.917
{ca ala 20}24.976 12.317 24.602
{c ala 20}24.598 11.643 25.979
{o ala 20}25.552 11.349 26.692
{c ala 20}P 24.598 11.643 25.979
{n ser 21}23.359 11.415 26.179
{ca ser 21}22.944 10.835 27.519
{c ser 21}22.68 9.342 27.564
{o ser 21}22.469 8.731 28.639
{c ser 21}P 22.68 9.342 27.564
{n ser 22}22.667 8.711 26.373
{ca ser 22}22.41 7.269 26.298
{c ser 22}22.956 6.712 24.988
{o ser 22}23.301 7.44 24.038
{c ser 22}P 22.956 6.712 24.988
{n ser 23}22.99 5.368 24.963
{ca ser 23}23.468 4.698 23.734
{c ser 23}22.562 4.97 22.549
{o ser 23}23.095 4.719 21.432
{c ser 23}P 22.562 4.97 22.549
{n asn 24}21.369 5.436 22.679
{ca asn 24}20.468 5.693 21.564
{c asn 24}20.598 7.095 20.931
{o asn 24}19.827 7.385 20.014
{c asn 24}P 20.598 7.095 20.931
{n tyr 25}21.447 7.907 21.507
{ca tyr 25}21.563 9.292 21.001
{c tyr 25}21.753 9.343 19.494
{o tyr 25}21.023 10.063 18.781
{c tyr 25}P 21.753 9.343 19.494
{n cys 26}22.752 8.646 19.021
{ca cys 26}23.058 8.67 17.576
{c cys 26}21.889 8.192 16.739
{o cys 26}21.477 8.79 15.724
{c cys 26}P 21.889 8.192 16.739
{n asn 27}21.3 7.068 17.159
{ca asn 27}20.13 6.544 16.382
{c asn 27}19.032 7.576 16.218
{o asn 27}18.458 7.741 15.143
{c asn 27}P 19.032 7.576 16.218
{n gln 28}18.703 8.227 17.343
{ca gln 28}17.648 9.227 17.412
{c gln 28}17.958 10.484 16.593
{o gln 28}17.132 10.925 15.764
{c gln 28}P 17.958 10.484 16.593
{n met 29}19.163 10.98 16.789
{ca met 29}19.577 12.206 16.105
{c met 29}19.845 12.085 14.635
{o met 29}19.525 12.986 13.822
{c met 29}P 19.845 12.085 14.635
{n met 30}20.424 10.999 14.205
{ca met 30}20.698 10.789 12.8
{c met 30}19.375 10.784 12.008
{o met 30}19.228 11.272 10.88
{c met 30}P 19.375 10.784 12.008
{n lys 31}18.365 10.17 12.664
{ca lys 31}17.038 10.097 12.03
{c lys 31}16.349 11.43 12.041
{o lys 31}15.815 11.89 11.003
{c lys 31}P 16.349 11.43 12.041
{n ser 32}16.295 12.097 13.232
{ca ser 32}15.601 13.378 13.388
{c ser 32}16.153 14.489 12.534
{o ser 32}15.342 15.388 12.086
{c ser 32}P 16.153 14.489 12.534
{n arg 33}17.436 14.475 12.29
{ca arg 33}18.079 15.473 11.443
{c arg 33}18.049 15.18 9.962
{o arg 33}18.66 15.859 9.155
{c arg 33}P 18.049 15.18 9.962
{n asn 34}17.347 14.083 9.616
{ca asn 34}17.176 13.714 8.174
{c asn 34}18.407 13.291 7.496
{o asn 34}18.577 13.381 6.252
{c asn 34}P 18.407 13.291 7.496
{n leu 35}19.317 12.71 8.312
{ca leu 35}20.608 12.205 7.775
{c leu 35}20.524 10.827 7.165
{o leu 35}21.457 10.485 6.382
{c leu 35}P 20.524 10.827 7.165
{n thr 36}19.469 10.148 7.46
{ca thr 36}19.27 8.753 6.966
{c thr 36}18.132 8.598 5.964
{o thr 36}17.629 7.482 5.787
{c thr 36}P 18.132 8.598 5.964
{n lys 37}17.763 9.73 5.392
{ca lys 37}16.571 9.74 4.494
{c lys 37}16.811 8.943 3.236
{o lys 37}15.866 8.117 2.9
{c lys 37}P 16.811 8.943 3.236
{n asp 38}17.873 9.175 2.575
{ca asp 38}18.201 8.519 1.294
{c asp 38}19.056 7.285 1.414
{o asp 38}18.973 6.355 0.561
{c asp 38}P 19.056 7.285 1.414
{n arg 39}19.889 7.279 2.457
{ca arg 39}20.841 6.198 2.738
{c arg 39}21.378 6.382 4.168
{o arg 39}21.212 7.431 4.737
{c arg 39}P 21.378 6.382 4.168
{n cys 40}21.98 5.353 4.694
{ca cys 40}22.59 5.535 6.039
{c cys 40}23.927 6.261 5.81
{o cys 40}24.831 5.695 5.19
{c cys 40}P 23.927 6.261 5.81
{n lys 41}24.013 7.43 6.345
{ca lys 41}25.338 8.178 6.328
{c lys 41}26.247 7.403 7.25
{o lys 41}25.814 7.129 8.415
{c lys 41}P 26.247 7.403 7.25
{n pro 42}27.41 6.971 6.934
{ca pro 42}28.249 6.149 7.703
{c pro 42}28.862 6.667 9.004
{o pro 42}29.057 5.895 9.971
{c pro 42}P 28.862 6.667 9.004
{n val 43}29.144 7.95 8.985
{ca val 43}29.768 8.615 10.125
{c val 43}29.222 10.041 10.234
{o val 43}28.971 10.659 9.2
{c val 43}P 29.222 10.041 10.234
{n asn 44}29.144 10.488 11.482
{ca asn 44}28.742 11.871 11.687
{c asn 44}29.223 12.309 13.102
{o asn 44}29.349 11.464 13.973
{c asn 44}P 29.223 12.309 13.102
{n thr 45}29.438 13.58 13.256
{ca thr 45}29.822 14.193 14.539
{c thr 45}28.821 15.312 14.881
{o thr 45}28.516 16.139 14.018
{c thr 45}P 28.821 15.312 14.881
{n phe 46}28.345 15.285 16.086
{ca phe 46}27.506 16.355 16.675
{c phe 46}28.386 17.153 17.714
{o phe 46}29.172 16.576 18.447
{c phe 46}P 28.386 17.153 17.714
{n val 47}28.186 18.468 17.696
{ca val 47}28.924 19.368 18.598
{c val 47}27.947 19.953 19.642
{o val 47}26.953 20.59 19.282
{c val 47}P 27.947 19.953 19.642
{n his 48}28.291 19.782 20.897
{ca his 48}27.462 20.244 22.
{c his 48}27.905 21.56 22.613
{o his 48}28.375 21.602 23.79
{c his 48}P 27.905 21.56 22.613
{n glu 49}27.902 22.567 21.819
{ca glu 49}28.365 23.897 22.126
{c glu 49}27.436 24.895 21.517
{o glu 49}26.593 24.617 20.653
{c glu 49}P 27.436 24.895 21.517
{n ser 50}27.571 26.133 21.97
{ca ser 50}26.764 27.227 21.378
{c ser 50}27.204 27.363 19.883
{o ser 50}28.355 27.163 19.508
{c ser 50}P 27.204 27.363 19.883
{n leu 51}26.228 27.763 19.066
{ca leu 51}26.507 28.033 17.651
{c leu 51}27.524 29.14 17.532
{o leu 51}28.428 29.075 16.695
{c leu 51}P 27.524 29.14 17.532
{n ala 52}27.433 30.204 18.332
{ca ala 52}28.432 31.269 18.291
{c ala 52}29.837 30.791 18.551
{o ala 52}30.783 31.242 17.852
{c ala 52}P 29.837 30.791 18.551
{n asp 53}30.064 29.883 19.507
{ca asp 53}31.347 29.343 19.79
{c asp 53}31.922 28.542 18.578
{o asp 53}33.118 28.556 18.399
{c asp 53}P 31.922 28.542 18.578
{n val 54}31.033 27.84 17.9
{ca val 54}31.485 27.069 16.731
{c val 54}31.761 28.015 15.533
{o val 54}32.75 27.796 14.839
{c val 54}P 31.761 28.015 15.533
{n gln 55}30.893 28.973 15.356
{ca gln 55}31.136 29.969 14.269
{c gln 55}32.444 30.689 14.462
{o gln 55}33.19 31.009 13.512
{c gln 55}P 32.444 30.689 14.462
{n ala 56}32.808 30.961 15.733
{ca ala 56}34.056 31.615 16.074
{c ala 56}35.326 30.895 15.651
{o ala 56}36.395 31.47 15.51
{c ala 56}P 35.326 30.895 15.651
{n val 57}35.231 29.556 15.437
{ca val 57}36.375 28.767 14.982
{c val 57}36.923 29.291 13.63
{o val 57}38.113 29.13 13.38
{c val 57}P 36.923 29.291 13.63
{n cys 58}36.056 29.892 12.859
{ca cys 58}36.46 30.466 11.561
{c cys 58}37.486 31.587 11.677
{o cys 58}38.068 31.993 10.649
{c cys 58}P 37.486 31.587 11.677
{n ser 59}37.684 32.059 12.843
{ca ser 59}38.691 33.121 13.147
{c ser 59}39.783 32.541 14.047
{o ser 59}40.562 33.362 14.656
{c ser 59}P 39.783 32.541 14.047
{n gln 60}39.971 31.272 14.131
{ca gln 60}40.942 30.596 14.995
{c gln 60}42.149 30.066 14.218
{o gln 60}42.587 30.826 13.279
{c gln 60}P 42.149 30.066 14.218
{n lys 61}42.688 28.956 14.474
{ca lys 61}43.934 28.481 13.811
{c lys 61}43.725 27.978 12.415
{o lys 61}43.12 26.929 12.277
{c lys 61}P 43.725 27.978 12.415
{n asn 62}44.271 28.645 11.445
{ca asn 62}44.181 28.19 10.053
{c asn 62}45.037 26.972 9.9
{o asn 62}46.221 26.889 10.344
{c asn 62}P 45.037 26.972 9.9
{n val 63}44.494 25.897 9.251
{ca val 63}45.102 24.621 9.008
{c val 63}44.563 24.044 7.672
{o val 63}43.508 24.412 7.164
{c val 63}P 44.563 24.044 7.672
{n ala 64}45.388 23.205 7.082
{ca ala 64}44.964 22.539 5.828
{c ala 64}43.908 21.503 6.231
{o ala 64}43.988 20.783 7.269
{c ala 64}P 43.908 21.503 6.231
{n cys 65}42.843 21.414 5.452
{ca cys 65}41.807 20.378 5.589
{c cys 65}42.471 19.028 5.164
{o cys 65}43.515 19.012 4.494
{c cys 65}P 42.471 19.028 5.164
{n lys 66}41.805 17.928 5.496
{ca lys 66}42.298 16.607 5.164
{c lys 66}42.539 16.465 3.649
{o lys 66}43.487 15.777 3.295
{c lys 66}P 42.539 16.465 3.649
{n asn 67}41.685 17.115 2.826
{ca asn 67}41.804 17.034 1.362
{c asn 67}42.782 18.037 0.746
{o asn 67}42.943 18.115 -0.517
{c asn 67}P 42.782 18.037 0.746
{n gly 68}43.43 18.832 1.596
{ca gly 68}44.403 19.789 1.119
{c gly 68}43.936 21.202 1.006
{o gly 68}44.775 22.12 0.898
{c gly 68}P 43.936 21.202 1.006
{n gln 69}42.633 21.426 1.047
{ca gln 69}42.153 22.846 0.966
{c gln 69}42.693 23.661 2.166
{o gln 69}42.932 23.082 3.225
{c gln 69}P 42.693 23.661 2.166
{n thr 70}42.818 24.944 1.999
{ca thr 70}43.368 25.782 3.031
{c thr 70}42.407 26.676 3.746
{o thr 70}42.827 27.606 4.458
{c thr 70}P 42.407 26.676 3.746
{n asn 71}41.115 26.396 3.635
{ca asn 71}40.058 27.129 4.337
{c asn 71}39.554 26.41 5.607
{o asn 71}38.428 26.663 5.978
{c asn 71}P 39.554 26.41 5.607
{n cys 72}40.418 25.575 6.191
{ca cys 72}40.05 24.898 7.409
{c cys 72}40.676 25.688 8.624
{o cys 72}41.674 26.414 8.452
{c cys 72}P 40.676 25.688 8.624
{n tyr 73}39.982 25.48 9.723
{ca tyr 73}40.319 26.124 10.998
{c tyr 73}40.142 25.152 12.141
{o tyr 73}39.126 24.457 12.193
{c tyr 73}P 40.142 25.152 12.141
{n gln 74}41.097 25.151 13.05
{ca gln 74}41.097 24.306 14.281
{c gln 74}40.777 25.152 15.504
{o gln 74}41.358 26.244 15.701
{c gln 74}P 40.777 25.152 15.504
{n ser 75}39.87 24.618 16.317
{ca ser 75}39.482 25.382 17.498
{c ser 75}40.687 25.418 18.488
{o ser 75}41.421 24.451 18.663
{c ser 75}P 40.687 25.418 18.488
{n tyr 76}40.761 26.572 19.147
{ca tyr 76}41.799 26.723 20.204
{c tyr 76}41.482 25.826 21.398
{o tyr 76}42.453 25.328 21.997
{c tyr 76}P 41.482 25.826 21.398
{n ser 77}40.255 25.667 21.735
{ca ser 77}39.785 24.858 22.852
{c ser 77}39.193 23.51 22.371
{o ser 77}38.747 23.411 21.27
{c ser 77}P 39.193 23.51 22.371
{n thr 78}39.153 22.605 23.311
{ca thr 78}38.469 21.287 23.086
{c thr 78}36.975 21.65 23.282
{o thr 78}36.521 22.583 23.955
{c thr 78}P 36.975 21.65 23.282
{n met 79}36.145 20.823 22.607
{ca met 79}34.698 20.95 22.639
{c met 79}34.049 19.628 22.95
{o met 79}34.683 18.617 22.643
{c met 79}P 34.049 19.628 22.95
{n ser 80}32.873 19.64 23.518
{ca ser 80}32.121 18.409 23.789
{c ser 80}31.486 17.946 22.435
{o ser 80}30.748 18.726 21.81
{c ser 80}P 31.486 17.946 22.435
{n ile 81}31.862 16.763 22.066
{ca ile 81}31.354 16.194 20.779
{c ile 81}30.84 14.77 21.012
{o ile 81}31.181 14.032 21.953
{c ile 81}P 30.84 14.77 21.012
{n thr 82}29.978 14.351 20.061
{ca thr 82}29.454 12.967 20.011
{c thr 82}29.835 12.406 18.601
{o thr 82}29.45 13.05 17.608
{c thr 82}P 29.835 12.406 18.601
{n asp 83}30.48 11.296 18.586
{ca asp 83}30.802 10.613 17.349
{c asp 83}29.774 9.502 17.129
{o asp 83}29.473 8.76 18.068
{c asp 83}P 29.774 9.502 17.129
{n cys 84}29.217 9.431 15.916
{ca cys 84}28.27 8.461 15.508
{c cys 84}28.879 7.609 14.399
{o cys 84}29.26 8.21 13.401
{c cys 84}P 28.879 7.609 14.399
{n arg 85}28.896 6.328 14.615
{ca arg 85}29.483 5.397 13.585
{c arg 85}28.514 4.24 13.352
{o arg 85}27.999 3.665 14.289
{c arg 85}P 28.514 4.24 13.352
{n glu 86}28.276 3.976 12.056
{ca glu 86}27.37 2.907 11.686
{c glu 86}27.879 1.545 12.21
{o glu 86}29.076 1.258 12.206
{c glu 86}P 27.879 1.545 12.21
{n thr 87}26.944 0.792 12.745
{ca thr 87}27.206 -0.55 13.332
{c thr 87}27.039 -1.594 12.228
{o thr 87}26.424 -1.364 11.188
{c thr 87}P 27.039 -1.594 12.228
{n gly 88}27.546 -2.806 12.587
{ca gly 88}27.478 -3.934 11.661
{c gly 88}26.085 -4.331 11.36
{o gly 88}25.864 -4.955 10.285
{c gly 88}P 26.085 -4.331 11.36
{n ser 89}25.104 -4.06 12.221
{ca ser 89}23.732 -4.382 12.046
{c ser 89}22.873 -3.33 11.295
{o ser 89}21.697 -3.545 11.036
{c ser 89}P 22.873 -3.33 11.295
{n ser 90}23.485 -2.252 10.959
{ca ser 90}22.792 -1.132 10.239
{c ser 90}22.34 -1.641 8.846
{o ser 90}23.204 -2.172 8.151
{c ser 90}P 22.34 -1.641 8.846
{n lys 91}21.099 -1.388 8.565
{ca lys 91}20.555 -1.79 7.259
{c lys 91}19.381 -0.873 6.878
{o lys 91}18.371 -0.88 7.509
{c lys 91}P 19.381 -0.873 6.878
{n tyr 92}19.657 -0.104 5.865
{ca tyr 92}18.656 0.896 5.387
{c tyr 92}17.278 0.236 5.168
{o tyr 92}17.3 -0.807 4.538
{c tyr 92}P 17.278 0.236 5.168
{n pro 93}16.213 0.874 5.626
{ca pro 93}16.084 2.138 6.263
{c pro 93}16.339 2.157 7.755
{o pro 93}16.241 3.235 8.341
{c pro 93}P 16.339 2.157 7.755
{n asn 94}16.685 0.996 8.27
{ca asn 94}16.942 0.899 9.749
{c asn 94}18.433 1.082 10.069
{o asn 94}19.147 0.161 10.391
{c asn 94}P 18.433 1.082 10.069
{n cys 95}18.822 2.35 9.914
{ca cys 95}20.23 2.728 10.122
{c cys 95}20.508 2.682 11.62
{o cys 95}19.671 3.17 12.395
{c cys 95}P 20.508 2.682 11.62
{n ala 96}21.644 2.122 11.943
{ca ala 96}22.021 1.934 13.355
{c ala 96}23.455 2.41 13.541
{o ala 96}24.309 2.193 12.744
{c ala 96}P 23.455 2.41 13.541
{n tyr 97}23.631 3.082 14.678
{ca tyr 97}24.868 3.697 15.059
{c tyr 97}25.367 3.447 16.497
{o tyr 97}24.502 3.294 17.403
{c tyr 97}P 25.367 3.447 16.497
{n lys 98}26.647 3.47 16.601
{ca lys 98}27.288 3.45 17.931
{c lys 98}27.562 4.972 18.293
{o lys 98}28.094 5.681 17.451
{c lys 98}P 27.562 4.972 18.293
{n thr 99}27.219 5.287 19.526
{ca thr 99}27.414 6.613 20.086
{c thr 99}28.7 6.627 20.975
{o thr 99}28.785 5.791 21.926
{c thr 99}P 28.7 6.627 20.975
{n thr 100}29.572 7.552 20.753
{ca thr 100}30.804 7.723 21.52
{c thr 100}30.918 9.187 21.92
{o thr 100}30.87 10.069 21.054
{c thr 100}P 30.918 9.187 21.92
{n gln 101}31.12 9.423 23.186
{ca gln 101}31.314 10.813 23.712
{c gln 101}32.798 11.146 23.701
{o gln 101}33.655 10.256 24.03
{c gln 101}P 32.798 11.146 23.701
{n ala 102}33.139 12.391 23.403
{ca ala 102}34.56 12.789 23.426
{c ala 102}34.615 14.278 23.683
{o ala 102}33.664 15.016 23.596
{c ala 102}P 34.615 14.278 23.683
{n asn 103}35.833 14.709 23.98
{ca asn 103}36.138 16.172 24.199
{c asn 103}37.386 16.417 23.348
{o asn 103}38.449 15.966 23.775
{c asn 103}P 37.386 16.417 23.348
{n lys 104}37.262 17.074 22.249
{ca lys 104}38.356 17.236 21.307
{c lys 104}38.295 18.577 20.639
{o lys 104}37.276 19.238 20.681
{c lys 104}P 38.295 18.577 20.639
{n his 105}39.389 18.914 19.955
{ca his 105}39.408 20.143 19.191
{c his 105}38.673 19.746 17.89
{o his 105}38.758 18.608 17.473
{c his 105}P 38.673 19.746 17.89
{n ile 106}38.04 20.722 17.28
{ca ile 106}37.336 20.475 16.023
{c ile 106}38.065 21.263 14.886
{o ile 106}38.64 22.299 15.13
{c ile 106}P 38.065 21.263 14.886
{n ile 107}37.932 20.702 13.701
{ca ile 107}38.447 21.312 12.498
{c ile 107}37.225 21.458 11.526
{o ile 107}36.629 20.427 11.159
{c ile 107}P 37.225 21.458 11.526
{n val 108}36.986 22.675 11.122
{ca val 108}35.904 22.994 10.148
{c val 108}36.445 23.781 8.947
{o val 108}37.411 24.483 9.096
{c val 108}P 36.445 23.781 8.947
{n ala 109}35.716 23.657 7.84
{ca ala 109}35.991 24.45 6.631
{c ala 109}34.957 25.619 6.693
{o ala 109}33.82 25.402 7.029
{c ala 109}P 34.957 25.619 6.693
{n cys 110}35.449 26.834 6.361
{ca cys 110}34.641 28.025 6.403
{c cys 110}34.521 28.686 5.026
{o cys 110}35.477 28.649 4.248
{c cys 110}P 34.521 28.686 5.026
{n glu 111}33.367 29.308 4.822
{ca glu 111}33.165 30.049 3.541
{c glu 111}32.134 31.166 3.768
{o glu 111}31.371 31.069 4.676
{c glu 111}P 32.134 31.166 3.768
{n gly 112}32.149 32.095 2.803
{ca gly 112}31.175 33.138 2.666
{c gly 112}31.359 34.387 3.46
{o gly 112}32.36 34.628 4.064
{c gly 112}P 31.359 34.387 3.46
{n asn 113}30.301 35.233 3.36
{ca asn 113}30.28 36.487 4.124
{c asn 113}28.855 36.591 4.716
{o asn 113}27.912 36.738 3.868
{c asn 113}P 28.855 36.591 4.716
{n pro 114}28.647 36.467 6.026
{ca pro 114}29.614 36.247 7.061
{c pro 114}30.338 34.86 6.807
{o pro 114}29.769 33.925 6.192
{c pro 114}P 30.338 34.86 6.807
{n tyr 115}31.523 34.826 7.3
{ca tyr 115}32.421 33.646 7.152
{c tyr 115}32.095 32.631 8.196
{o tyr 115}32.476 32.866 9.344
{c tyr 115}P 32.095 32.631 8.196
{n val 116}31.457 31.559 7.768
{ca val 116}30.956 30.562 8.72
{c val 116}31.33 29.154 8.309
{o val 116}31.677 28.881 7.183
{c val 116}P 31.33 29.154 8.309
{n pro 117}31.178 28.232 9.269
{ca pro 117}31.468 26.825 8.989
{c pro 117}30.416 26.23 8.034
{o pro 117}29.225 26.381 8.186
{c pro 117}P 30.416 26.23 8.034
{n val 118}30.984 25.51 7.067
{ca val 118}30.199 24.806 6.062
{c val 118}30.47 23.318 5.991
{o val 118}29.741 22.57 5.33
{c val 118}P 30.47 23.318 5.991
{n his 119}31.559 22.833 6.615
{ca his 119}31.921 21.422 6.588
{c his 119}32.648 21.104 7.883
{o his 119}33.454 21.868 8.347
{c his 119}P 32.648 21.104 7.883
{n phe 120}32.411 19.929 8.356
{ca phe 120}33.115 19.358 9.579
{c phe 120}34.188 18.483 9.001
{o phe 120}33.898 17.433 8.363
{c phe 120}P 34.188 18.483 9.001
{n asp 121}35.456 18.826 9.257
{ca asp 121}36.574 18.085 8.688
{c asp 121}37.052 16.994 9.556
{o asp 121}37.267 15.882 9.087
{c asp 121}P 37.052 16.994 9.556
{n ala 122}37.258 17.213 10.841
{ca ala 122}37.795 16.256 11.776
{c ala 122}37.751 16.751 13.219
{o ala 122}37.542 17.927 13.504
{c ala 122}P 37.751 16.751 13.219
{n ser 123}37.991 15.807 14.114
{ca ser 123}38.148 16.103 15.564
{c ser 123}39.579 15.566 15.888
{o ser 123}39.948 14.45 15.404
{c ser 123}P 39.579 15.566 15.888
{n val 124}40.342 16.34 16.587
{ca val 124}41.74 15.965 16.948
{c val 124}41.922 16.191 18.44
{o val 124}42.843 15.448 18.971
{c val 124}P 41.922 16.191 18.44
{oxt val 124}41.303 16.985 19.124
@subgroup {side ch} dominant
@balllist {O} color= red radius= .1
{oe1agln 11}26.486 17.453 6.879
{oe1bgln 11} 26.851 16.559 7.092
@balllist {N} color= sky radius= .1
{ne2agln 11}24.756 16.369 5.95
{ne2bgln 11} 24.701 16.045 6.644
@vectorlist {side ch a} color=greentint
{ca gln 11}P 24.054 17.905 10.457
{cb agln 11}24.97 17.7 9.254
{cg agln 11}24.342 17.651 7.912
{cd agln 11}25.335 17.148 6.845
{oe1agln 11}26.486 17.453 6.879
{cd agln 11}P 25.335 17.148 6.845
{ne2agln 11}24.756 16.369 5.95
@vectorlist {side ch b} color=sea
{ca gln 11}P 24.054 17.905 10.457 {cb bgln 11} 24.903 17.781 9.198
{cg bgln 11} 25.344 16.363 8.921
{cd bgln 11} 25.732 16.315 7.435
{oe1bgln 11} 26.851 16.559 7.092
{cd bgln 11}P 25.732 16.315 7.435 {ne2bgln 11} 24.701 16.045 6.644
@vectorlist {side ch} color=cyan
{ca lys 1}P 17.586 25.166 -1.492
{cb lys 1}18.268 24.389 -2.543
{cg lys 1}19.133 23.202 -2.442
{cd lys 1}19.271 22.45 -3.786
{ce lys 1}19.911 21.079 -3.701
{nz lys 1}19.031 19.957 -3.304
{ca glu 2}P 19.24 24.741 1.886
{cb glu 2}19.271 23.414 2.58
{cg glu 2}19.819 23.454 4.018
{cd glu 2}19.847 22.078 4.598
{oe1 glu 2}20.055 21.073 3.945
{cd glu 2}P 19.847 22.078 4.598
{oe2 glu 2}19.644 21.974 5.883
{ca thr 3}P 22.444 26.745 2.238
{cb thr 3}22.587 28.143 2.78
{og1 thr 3}22.446 28.038 4.208
{cb thr 3}P 22.587 28.143 2.78
{cg2 thr 3}21.61 29.18 2.206
{ca ala 4}P 25.727 25.053 3.145
{cb ala 4}27.039 25.21 2.351
{ca ala 5}P 25.745 27.011 6.425
{cb ala 5}25.718 28.509 6.655
{ca ala 6}P 22.267 25.744 7.297
{cb ala 6}20.999 26.091 6.497
{ca lys 7}P 23.192 22.195 6.327
{cb lys 7}23.679 21.746 4.982
{cg lys 7}23.978 20.234 4.899
{cd lys 7}24.475 19.912 3.518
{ce lys 7}25.099 18.518 3.446
{nz lys 7}25.594 18.329 2.055
{ca phe 8}P 26.159 22.41 8.754
{cb phe 8}27.312 23.42 8.668
{cg phe 8}28.302 23.279 9.803
{cd1 phe 8}29.447 22.502 9.644
{ce1 phe 8}30.352 22.303 10.68
{cz phe 8}30.054 22.863 11.907
{cg phe 8}P 28.302 23.279 9.803
{cd2 phe 8}28.07 23.866 11.044
{ce2 phe 8}28.932 23.669 12.111
{cz phe 8}30.054 22.863 11.907
{ca glu 9}P 23.875 23.417 11.595
{cb glu 9}22.98 24.601 11.795
{cg glu 9}23.673 25.913 11.79
{cd glu 9}22.824 27.157 12.014
{oe1 glu 9}23.294 28.213 11.509
{cd glu 9}P 22.824 27.157 12.014
{oe2 glu 9}21.777 26.903 12.766
{ca arg 10}P 21.453 20.602 10.796
{cb arg 10}20.582 20.491 9.498
{cg arg 10}19.641 19.279 9.461
{cd arg 10}18.701 19.356 8.28
{ne arg 10}19.389 19.406 7.002
{cz arg 10}19.81 18.395 6.314
{nh1 arg 10}19.731 17.119 6.766
{cz arg 10}P 19.81 18.395 6.314
{nh2 arg 10}20.426 18.535 5.177
{ca met 13}P 25.04 21.192 15.911
{cb met 13}24.702 22.681 15.611
{cg met 13}25.801 23.508 14.991
{sd met 13}27.322 23.593 15.972
{ce met 13}26.645 24.213 17.547
{ca asp 14}P 23.344 20.093 19.09
{cb asp 14}23.181 18.611 19.347
{cg asp 14}22.012 18.416 20.335
{od1 asp 14}21.225 19.303 20.581
{cg asp 14}P 22.012 18.416 20.335
{od2 asp 14}22.005 17.225 20.835
{ca ser 15}P 23.394 23.049 21.522
{cb ser 15}23.177 24.506 21.046
{og ser 15}24.033 24.786 19.955
{ca ser 16}P 20.414 21.565 23.422
{cb ser 16}19.12 21.051 22.741
{og ser 16}19.236 19.605 22.43
{ca thr 17}P 22.44 18.943 25.241
{cb thr 17}22.158 17.462 24.884
{og1 thr 17}22.94 17.153 23.716
{cb thr 17}P 22.158 17.462 24.884
{cg2 thr 17}20.725 17.237 24.517
{ca ser 18}P 25.847 19.045 26.931
{cb ser 18}26.108 19.259 28.453
{og ser 18}25.582 20.584 28.656
{ca ala 19}P 26.701 15.481 25.857
{cb ala 19}27.629 14.92 26.934
{ca ala 20}P 24.976 12.317 24.602
{cb ala 20}25.733 11.346 23.729
{ca ser 21}P 22.944 10.835 27.519
{cb ser 21}21.652 11.587 27.901
{og ser 21}20.696 11.571 26.829
{ca ser 22}P 22.41 7.269 26.298
{cb ser 22}20.935 6.928 26.406
{og ser 22}20.278 7.097 25.168
{ca ser 23}P 23.468 4.698 23.734
{cb ser 23}23.621 3.188 23.974
{og ser 23}22.413 2.696 24.277
{ca asn 24}P 20.468 5.693 21.564
{cb asn 24}19.009 5.364 21.857
{cg asn 24}18.802 3.84 21.651
{od1 asn 24}18.96 3.352 20.508
{cg asn 24}P 18.802 3.84 21.651
{nd2 asn 24}18.474 3.167 22.703
{ca tyr 25}P 21.563 9.292 21.001
{cb tyr 25}22.66 10.039 21.79
{cg tyr 25}22.883 11.445 21.303
{cd1 tyr 25}22.139 12.521 21.821
{ce1 tyr 25}22.355 13.834 21.335
{cz tyr 25}23.247 14.02 20.299
{oh tyr 25}23.459 15.292 19.765
{cg tyr 25}P 22.883 11.445 21.303
{cd2 tyr 25}23.772 11.705 20.248
{ce2 tyr 25}23.969 13. 19.762
{cz tyr 25}23.247 14.02 20.299
{ca cys 26}P 23.058 8.67 17.576
{cb cys 26}24.326 7.963 17.205
{sg cys 26}25.791 8.872 17.75
{ca asn 27}P 20.13 6.544 16.382
{cb asn 27}19.597 5.281 17.048
{cg asn 27}20.553 4.103 16.816
{od1 asn 27}21.388 4.078 15.966
{cg asn 27}P 20.553 4.103 16.816
{nd2 asn 27}20.4 3.139 17.728
{ca gln 28}P 17.648 9.227 17.412
{cb gln 28}17.368 9.617 18.876
{cg gln 28}16.895 8.466 19.725
{cd gln 28}17.048 8.675 21.21
{oe1 gln 28}17.787 9.537 21.759
{cd gln 28}P 17.048 8.675 21.21
{ne2 gln 28}16.321 7.823 22.004
{ca met 29}P 19.577 12.206 16.105
{cb met 29}20.8 12.797 16.793
{cg met 29}20.503 13.307 18.136
{sd met 29}19.43 14.734 18.21
{ce met 29}20.422 15.98 17.5
{ca met 30}P 20.698 10.789 12.8
{cb met 30}21.484 9.51 12.617
{cg met 30}22.92 9.584 13.114
{sd met 30}23.991 10.74 12.258
{ce met 30}24.332 9.969 10.688
{ca lys 31}P 17.038 10.097 12.03
{cb lys 31}16.166 9.049 12.723
{cg lys 31}14.987 8.781 11.758
{cd lys 31}14.017 7.764 12.258
{ce lys 31}12.966 7.502 11.131
{nz lys 31}11.61 7.822 11.651
{ca ser 32}P 15.601 13.378 13.388
{cb aser 32}15.404 13.816 14.849
{og aser 32}16.64 14.208 15.316
{ca arg 33}P 18.079 15.473 11.443
{cb arg 33}19.472 15.735 11.997
{cg arg 33}19.534 16.325 13.407
{cd arg 33}18.953 17.691 13.482
{ne arg 33}19.055 18.307 14.784
{cz arg 33}20.166 18.916 15.251
{nh1 arg 33}21.191 19.136 14.483
{cz arg 33}P 20.166 18.916 15.251
{nh2 arg 33}20.15 19.36 16.504
{ca asn 34}P 17.176 13.714 8.174
{cb aasn 34}16.416 14.887 7.517
{cg aasn 34}15.451 14.516 6.431
{od1aasn 34}14.721 13.53 6.603
{cg aasn 34}P 15.451 14.516 6.431
{nd2aasn 34}15.433 15.316 5.374
{ca leu 35}P 20.608 12.205 7.775
{cb leu 35}21.725 12.353 8.816
{cg leu 35}21.804 13.814 9.368
{cd1 leu 35}22.855 13.879 10.436
{cg leu 35}P 21.804 13.814 9.368
{cd2 leu 35}21.953 14.886 8.349
{ca thr 36}P 19.27 8.753 6.966
{cb thr 36}19.028 7.886 8.215
{og1 thr 36}17.832 8.105 8.839
{cb thr 36}P 19.028 7.886 8.215
{cg2 thr 36}20.21 8.003 9.191
{ca lys 37}P 16.571 9.74 4.494
{cb lys 37}16.168 11.204 4.251
{cg lys 37}14.965 11.336 3.312
{cd lys 37}14.567 12.78 3.075
{ce lys 37}15.523 13.564 2.203
{nz lys 37}15.099 13.438 0.76
{ca asp 38}P 18.201 8.519 1.294
{cb asp 38}18.834 9.419 0.304
{cg asp 38}17.935 10.564 -0.104
{od1 asp 38}18.453 11.703 -0.053
{cg asp 38}P 17.935 10.564 -0.104
{od2 asp 38}16.681 10.289 -0.421
{ca arg 39}P 20.841 6.198 2.738
{cb arg 39}22.036 6.323 1.747
{cg arg 39}22.82 7.63 1.934
{cd arg 39}23.627 8.111 0.806
{ne arg 39}24.574 9.166 1.261
{cz arg 39}25.744 8.97 1.875
{nh1 arg 39}26.189 7.78 2.276
{cz arg 39}P 25.744 8.97 1.875
{nh2 arg 39}26.545 10.033 2.061
{ca cys 40}P 22.59 5.535 6.039
{cb cys 40}22.819 4.207 6.711
{sg cys 40}21.387 3.103 6.806
{ca lys 41}P 25.338 8.178 6.328
{cb lys 41}25.033 9.562 6.884
{cg lys 41}26.197 10.481 6.907
{cd lys 41}26.024 11.91 7.416
{ce lys 41}27.199 12.781 6.952
{nz lys 41}27.808 13.648 7.984
{ca pro 42}P 28.249 6.149 7.703
{cb pro 42}29.334 5.604 6.788
{cg pro 42}29.423 6.646 5.714
{cd pro 42}28.016 7.142 5.532
{n pro 42}P 27.41 6.971 6.934
{cd pro 42}28.016 7.142 5.532
{ca val 43}P 29.768 8.615 10.125
{cb aval 43}31.307 8.774 9.974
{cg1aval 43}32.004 9.181 11.296
{cb aval 43}P 31.307 8.774 9.974
{cg2aval 43}32.047 7.659 9.29
{ca asn 44}P 28.742 11.871 11.687
{cb asn 44}27.269 12.059 11.453
{cg asn 44}26.865 13.523 11.383
{od1 asn 44}27.475 14.261 10.595
{cg asn 44}P 26.865 13.523 11.383
{nd2 asn 44}25.953 13.986 12.242
{ca thr 45}P 29.822 14.193 14.539
{cb thr 45}31.234 14.824 14.507
{og1 thr 45}32.123 13.793 14.091
{cb thr 45}P 31.234 14.824 14.507
{cg2 thr 45}31.706 15.349 15.862
{ca phe 46}P 27.506 16.355 16.675
{cb phe 46}26.255 15.832 17.366
{cg phe 46}25.273 15.268 16.363
{cd1 phe 46}24.411 16.118 15.698
{ce1 phe 46}23.518 15.587 14.733
{cz phe 46}23.469 14.218 14.549
{cg phe 46}P 25.273 15.268 16.363
{cd2 phe 46}25.229 13.916 16.143
{ce2 phe 46}24.316 13.347 15.269
{cz phe 46}23.469 14.218 14.549
{ca val 47}P 28.924 19.368 18.598
{cb val 47}29.664 20.411 17.799
{cg1 val 47}30.491 21.369 18.681
{cb val 47}P 29.664 20.411 17.799
{cg2 val 47}30.479 19.841 16.631
{ca his 48}P 27.462 20.244 22.
{cb his 48}27.42 19.144 23.067
{cg his 48}26.946 17.81 22.592
{nd1 his 48}25.643 17.561 22.425
{ce1 his 48}25.579 16.284 22.004
{ne2 his 48}26.781 15.748 21.899
{cg his 48}P 26.946 17.81 22.592
{cd2 his 48}27.677 16.689 22.314
{ne2 his 48}26.781 15.748 21.899
{ca glu 49}P 28.365 23.897 22.126
{cb glu 49}29.794 24.12 21.553
{cg glu 49}30.883 23.178 22.072
{cd glu 49}31.266 23.209 23.539
{oe1 glu 49}31.867 22.302 24.089
{cd glu 49}P 31.266 23.209 23.539
{oe2 glu 49}30.856 24.274 24.182
{ca ser 50}P 26.764 27.227 21.378
{cb aser 50}26.905 28.559 22.129
{og aser 50}28.151 29.063 21.898
{ca leu 51}P 26.507 28.033 17.651
{cb leu 51}25.223 28.335 16.86
{cg leu 51}25.386 28.635 15.392
{cd1 leu 51}25.93 27.485 14.614
{cg leu 51}P 25.386 28.635 15.392
{cd2 leu 51}24.067 29.101 14.795
{ca ala 52}P 28.432 31.269 18.291
{cb ala 52}28.032 32.379 19.26
{ca asp 53}P 31.347 29.343 19.79
{cb asp 53}31.458 28.519 21.059
{cg asp 53}31.366 29.34 22.322
{od1 asp 53}31.507 30.549 22.326
{cg asp 53}P 31.366 29.34 22.322
{od2 asp 53}31.185 28.695 23.391
{ca val 54}P 31.485 27.069 16.731
{cb val 54}30.538 25.912 16.398
{cg1 val 54}30.859 25.214 15.077
{cb val 54}P 30.538 25.912 16.398
{cg2 val 54}30.464 24.927 17.558
{ca gln 55}P 31.136 29.969 14.269
{cb gln 55}30.013 30.978 14.176
{cg gln 55}28.721 30.385 13.647
{cd gln 55}27.553 31.357 13.836
{oe1 gln 55}27.493 32.22 14.712
{cd gln 55}P 27.553 31.357 13.836
{ne2 gln 55}26.598 31.146 13.024
{ca ala 56}P 34.056 31.615 16.074
{cb ala 56}34.15 31.899 17.584
{ca val 57}P 36.375 28.767 14.982
{cb val 57}36.038 27.269 15.023
{cg1 val 57}37.162 26.4 14.476
{cb val 57}P 36.038 27.269 15.023
{cg2 val 57}35.669 26.824 16.384
{ca cys 58}P 36.46 30.466 11.561
{cb cys 58}35.26 30.882 10.715
{sg cys 58}34.23 29.527 10.215
{ca ser 59}P 38.691 33.121 13.147
{cb ser 59}37.976 34.327 13.771
{og ser 59}37.556 33.973 15.075
{ca gln 60}P 40.942 30.596 14.995
{cb gln 60}40.266 29.685 15.983
{cg gln 60}39.365 30.497 16.889
{cd gln 60}38.622 29.667 17.9
{oe1 gln 60}38.886 28.52 18.186
{cd gln 60}P 38.622 29.667 17.9
{ne2 gln 60}37.596 30.287 18.42
{ca lys 61}P 43.934 28.481 13.811
{cb alys 61}44.56 27.407 14.692
{cg alys 61}45.981 26.971 14.334
{cd alys 61}46.619 26.06 15.372
{ce alys 61}48.139 26.162 15.397
{nz alys 61}48.781 25.606 16.615
{ca asn 62}P 44.181 28.19 10.053
{cb asn 62}44.462 29.337 9.065
{cg asn 62}44.416 28.893 7.6
{od1 asn 62}45.435 28.921 6.87
{cg asn 62}P 44.416 28.893 7.6
{nd2 asn 62}43.267 28.41 7.11
{ca val 63}P 45.102 24.621 9.008
{cb val 63}44.948 23.633 10.169
{cg1 val 63}45.476 24.186 11.482
{cb val 63}P 44.948 23.633 10.169
{cg2 val 63}43.548 23.139 10.416
{ca ala 64}P 44.964 22.539 5.828
{cb ala 64}46.113 21.978 5.023
{ca cys 65}P 41.807 20.378 5.589
{cb cys 65}40.654 20.633 4.615
{sg cys 65}39.937 22.3 4.744
{ca lys 66}P 42.298 16.607 5.164
{cb lys 66}41.383 15.444 5.49
{cg lys 66}41.242 15.203 6.976
{cd lys 66}40.125 14.09 7.169
{ce lys 66}40.085 13.618 8.591
{nz lys 66}38.666 13.241 9.018
{ca asn 67}P 41.804 17.034 1.362
{cb aasn 67}40.424 17.182 0.717
{cg aasn 67}39.923 18.632 0.639
{od1aasn 67}40.325 19.587 1.347
{cg aasn 67}P 39.923 18.632 0.639
{nd2aasn 67}39.041 18.87 -0.362
{ca gln 69}P 42.153 22.846 0.966
{cb gln 69}40.629 22.899 1.04
{cg gln 69}39.954 22.42 -0.175
{cd gln 69}38.438 22.369 -0.019
{oe1 gln 69}37.885 21.511 -0.732
{cd gln 69}P 38.438 22.369 -0.019
{ne2 gln 69}37.749 23.089 0.915
{ca thr 70}P 43.368 25.782 3.031
{cb thr 70}44.598 26.477 2.427
{og1 thr 70}44.175 27.192 1.308
{cb thr 70}P 44.598 26.477 2.427
{cg2 thr 70}45.753 25.579 2.056
{ca asn 71}P 40.058 27.129 4.337
{cb asn 71}38.939 27.564 3.388
{cg asn 71}38.169 26.409 2.824
{od1 asn 71}38.746 25.363 2.496
{cg asn 71}P 38.169 26.409 2.824
{nd2 asn 71}36.845 26.568 2.742
{ca cys 72}P 40.05 24.898 7.409
{cb cys 72}40.448 23.495 7.421
{sg cys 72}39.251 22.332 6.591
{ca tyr 73}P 40.319 26.124 10.998
{cb tyr 73}39.489 27.392 11.283
{cg tyr 73}39.746 28.438 10.23
{cd1 tyr 73}40.709 29.432 10.448
{ce1 tyr 73}40.965 30.356 9.418
{cz tyr 73}40.312 30.244 8.212
{oh tyr 73}40.507 31.152 7.162
{cg tyr 73}P 39.746 28.438 10.23
{cd2 tyr 73}39.055 28.409 9.028
{ce2 tyr 73}39.335 29.286 7.987
{cz tyr 73}40.312 30.244 8.212
{ca gln 74}P 41.097 24.306 14.281
{cb gln 74}42.417 23.612 14.499
{cg gln 74}42.449 22.69 15.697
{cd gln 74}43.837 22.117 15.845
{oe1 gln 74}44.371 21.55 14.93
{cd gln 74}P 43.837 22.117 15.845
{ne2 gln 74}44.412 22.377 16.978
{ca ser 75}P 39.482 25.382 17.498
{cb ser 75}38.269 24.744 18.17
{og ser 75}38.546 23.401 18.554
{ca tyr 76}P 41.799 26.723 20.204
{cb tyr 76}41.943 28.194 20.596
{cg tyr 76}42.514 29.13 19.561
{cd1 tyr 76}43.653 28.791 18.846
{ce1 tyr 76}44.196 29.624 17.885
{cz tyr 76}43.622 30.86 17.68
{oh tyr 76}44.177 31.71 16.73
{cg tyr 76}P 42.514 29.13 19.561
{cd2 tyr 76}41.982 30.392 19.355
{ce2 tyr 76}42.524 31.271 18.41
{cz tyr 76}43.622 30.86 17.68
{ca ser 77}P 39.785 24.858 22.852
{cb aser 77}38.807 25.667 23.688
{og aser 77}39.605 26.691 24.356
{ca thr 78}P 38.469 21.287 23.086
{cb thr 78}38.884 20.139 23.989
{og1 thr 78}38.578 20.542 25.296
{cb thr 78}P 38.884 20.139 23.989
{cg2 thr 78}40.34 19.741 23.922
{ca met 79}P 34.698 20.95 22.639
{cb met 79}34.186 21.464 21.244
{cg met 79}34.658 22.904 21.064
{sd met 79}33.873 23.617 19.602
{ce met 79}34.318 25.304 19.823
{ca ser 80}P 32.121 18.409 23.789
{cb ser 80}31.018 18.733 24.781
{og ser 80}30.293 17.535 24.924
{ca ile 81}P 31.354 16.194 20.779
{cb ile 81}32.395 16.188 19.68
{cg1 ile 81}33.576 15.297 19.986
{cd1 ile 81}34.485 15.061 18.767
{cb ile 81}P 32.395 16.188 19.68
{cg2 ile 81}32.842 17.634 19.305
{ca thr 82}P 29.454 12.967 20.011
{cb thr 82}27.984 12.813 20.247
{og1 thr 82}27.674 13.294 21.584
{cb thr 82}P 27.984 12.813 20.247
{cg2 thr 82}27.51 11.393 20.178
{ca asp 83}P 30.802 10.613 17.349
{cb aasp 83}32.207 9.993 17.426
{cg aasp 83}33.132 10.749 16.51
{od1aasp 83}33.283 11.939 16.469
{cg aasp 83}P 33.132 10.749 16.51
{od2aasp 83}33.719 9.922 15.683
{ca cys 84}P 28.27 8.461 15.508
{cb cys 84}26.994 9.142 14.987
{sg cys 84}26.141 10.139 16.242
{ca arg 85}P 29.483 5.397 13.585
{cb aarg 85}30.773 4.768 14.044
{cg aarg 85}31.797 4.443 12.971
{cd aarg 85}32.783 5.562 12.823
{ne aarg 85}33.478 5.806 14.079
{cz aarg 85}34.256 6.855 14.318
{nh1aarg 85}34.525 7.793 13.415
{cz aarg 85}P 34.256 6.855 14.318
{nh2aarg 85}34.788 6.963 15.546
{ca glu 86}P 27.37 2.907 11.686
{cb glu 86}27.262 2.935 10.17
{cg glu 86}26.111 2.267 9.637
{cd glu 86}25.902 2.215 8.097
{oe1 glu 86}24.849 1.865 7.765
{cd glu 86}P 25.902 2.215 8.097
{oe2 glu 86}26.905 2.571 7.451
{ca thr 87}P 27.206 -0.55 13.332
{cb thr 87}26.32 -0.895 14.522
{og1 thr 87}25.043 -1.219 14.038
{cb thr 87}P 26.32 -0.895 14.522
{cg2 thr 87}26.281 0.196 15.546
{ca ser 89}P 23.732 -4.382 12.046
{cb ser 89}23.057 -4.693 13.35
{og ser 89}23.609 -5.934 13.77
{ca ser 90}P 22.792 -1.132 10.239
{cb ser 90}23.758 -0.043 10.138
{og ser 90}23.088 1.119 9.621
{ca lys 91}P 20.555 -1.79 7.259
{cb alys 91}20.097 -3.23 7.331
{cg alys 91}19.393 -3.763 6.07
{cd alys 91}19.509 -5.27 5.948
{ce alys 91}18.897 -5.798 4.664
{nz alys 91}17.423 -5.762 4.728
{ca tyr 92}P 18.656 0.896 5.387
{cb tyr 92}19.152 1.481 4.054
{cg tyr 92}18.257 2.577 3.595
{cd1 tyr 92}18.393 3.903 4.069
{ce1 tyr 92}17.535 4.887 3.641
{cz tyr 92}16.498 4.556 2.735
{oh tyr 92}15.654 5.516 2.273
{cg tyr 92}P 18.257 2.577 3.595
{cd2 tyr 92}17.201 2.3 2.701
{ce2 tyr 92}16.355 3.284 2.291
{cz tyr 92}16.498 4.556 2.735
{ca pro 93}P 16.084 2.138 6.263
{cb pro 93}14.66 2.64 5.853
{cg pro 93}13.868 1.381 5.854
{cd pro 93}14.809 0.303 5.356
{n pro 93}P 16.213 0.874 5.626
{cd pro 93}14.809 0.303 5.356
{ca asn 94}P 16.942 0.899 9.749
{cb asn 94}16.341 -0.419 10.265
{cg asn 94}14.812 -0.502 10.069
{od1 asn 94}14.041 0.403 10.443
{cg asn 94}P 14.812 -0.502 10.069
{nd2 asn 94}14.388 -1.568 9.406
{ca cys 95}P 20.23 2.728 10.122
{cb cys 95}20.477 4.112 9.552
{sg cys 95}20.072 4.266 7.791
{ca ala 96}P 22.021 1.934 13.355
{cb ala 96}21.894 0.454 13.742
{ca tyr 97}P 24.868 3.697 15.059
{cb tyr 97}24.679 5.324 15.011
{cg tyr 97}24.35 5.734 13.552
{cd1 tyr 97}25.372 5.985 12.683
{ce1 tyr 97}25.132 6.255 11.341
{cz tyr 97}23.819 6.271 10.898
{oh tyr 97}23.522 6.571 9.597
{cg tyr 97}P 24.35 5.734 13.552
{cd2 tyr 97}23.056 5.751 13.108
{ce2 tyr 97}22.781 6.054 11.763
{cz tyr 97}23.819 6.271 10.898
{ca lys 98}P 27.288 3.45 17.931
{cb alys 98}28.628 2.761 17.826
{cg alys 98}29.486 2.691 19.097
{cd alys 98}28.922 1.673 20.046
{ce alys 98}29.453 1.674 21.471
{nz alys 98}28.549 0.774 22.275
{ca thr 99}P 27.414 6.613 20.086
{cb thr 99}26.184 6.914 20.988
{og1 thr 99}25.04 6.97 20.181
{cb thr 99}P 26.184 6.914 20.988
{cg2 thr 99}26.301 8.254 21.705
{ca thr 100}P 30.804 7.723 21.52
{cb thr 100}32.069 7.343 20.69
{og1 thr 100}31.946 6.036 20.277
{cb thr 100}P 32.069 7.343 20.69
{cg2 thr 100}33.325 7.431 21.623
{ca gln 101}P 31.314 10.813 23.712
{cb gln 101}30.929 10.937 25.184
{cg gln 101}29.618 10.516 25.724
{cd gln 101}29.55 10.645 27.263
{oe1 gln 101}30.526 10.51 28.055
{cd gln 101}P 29.55 10.645 27.263
{ne2 gln 101}28.329 10.936 27.698
{ca ala 102}P 34.56 12.789 23.426
{cb ala 102}35.192 12.373 22.111
{ca asn 103}P 36.138 16.172 24.199
{cb asn 103}36.323 16.599 25.643
{cg asn 103}35.059 16.758 26.458
{od1 asn 103}34.491 15.788 27.019
{cg asn 103}P 35.059 16.758 26.458
{nd2 asn 103}34.567 17.993 26.576
{ca lys 104}P 38.356 17.236 21.307
{cb alys 104}38.225 16.128 20.249
{cg alys 104}38.637 14.774 20.799
{cd alys 104}38.731 13.719 19.716
{ce alys 104}39.325 12.418 20.234
{nz alys 104}40.733 12.539 20.7
{ca his 105}P 39.408 20.143 19.191
{cb his 105}40.802 20.611 18.773
{cg his 105}41.691 20.885 19.977
{nd1 his 105}41.799 22.113 20.5
{ce1 his 105}42.633 21.99 21.55
{ne2 his 105}42.995 20.736 21.7
{cg his 105}P 41.691 20.885 19.977
{cd2 his 105}42.454 19.978 20.69
{ne2 his 105}42.995 20.736 21.7
{ca ile 106}P 37.336 20.475 16.023
{cb ile 106}35.859 20.809 16.094
{cg1 ile 106}35.585 22.254 16.335
{cd1 ile 106}34.123 22.7 16.04
{cb ile 106}P 35.859 20.809 16.094
{cg2 ile 106}35.225 19.938 17.163
{ca ile 107}P 38.447 21.312 12.498
{cb ile 107}39.573 20.547 11.821
{cg1 ile 107}40.754 20.351 12.824
{cd1 ile 107}41.923 19.549 12.396
{cb ile 107}P 39.573 20.547 11.821
{cg2 ile 107}40.087 21.276 10.601
{ca val 108}P 35.904 22.994 10.148
{cb val 108}34.779 23.811 10.855
{cg1 val 108}34.149 23.003 12.008
{cb val 108}P 34.779 23.811 10.855
{cg2 val 108}35.215 25.162 11.331
{ca ala 109}P 35.991 24.45 6.631
{cb ala 109}35.869 23.76 5.331
{ca cys 110}P 34.641 28.025 6.403
{cb cys 110}35.228 29.042 7.408
{sg cys 110}35.295 28.305 9.081
{ca glu 111}P 33.165 30.049 3.541
{cb glu 111}32.53 29.187 2.466
{cg glu 111}33.278 27.966 2.027
{cd glu 111}32.654 27.084 0.964
{oe1 glu 111}33.113 25.955 0.766
{cd glu 111}P 32.654 27.084 0.964
{oe2 glu 111}31.633 27.625 0.361
{ca asn 113}P 30.28 36.487 4.124
{cb asn 113}30.81 37.688 3.329
{cg asn 113}30.648 38.972 4.118
{od1 asn 113}29.768 39.806 3.744
{cg asn 113}P 30.648 38.972 4.118
{nd2 asn 113}31.42 39.138 5.21
{ca pro 114}P 29.614 36.247 7.061
{cb pro 114}28.775 36.148 8.376
{cg pro 114}27.338 36.287 8.045
{cd pro 114}27.271 36.569 6.56
{n pro 114}P 28.647 36.467 6.026
{cd pro 114}27.271 36.569 6.56
{ca tyr 115}P 32.421 33.646 7.152
{cb tyr 115}33.832 34.185 7.237
{cg tyr 115}34.94 33.302 6.761
{cd1 tyr 115}34.961 32.843 5.421
{ce1 tyr 115}35.984 32.064 4.918
{cz tyr 115}37.052 31.739 5.772
{oh tyr 115}38.078 31.024 5.325
{cg tyr 115}P 34.94 33.302 6.761
{cd2 tyr 115}36.005 32.979 7.594
{ce2 tyr 115}37.038 32.212 7.113
{cz tyr 115}37.052 31.739 5.772
{ca val 116}P 30.956 30.562 8.72
{cb val 116}29.396 30.786 8.751
{cg1 val 116}29.049 32.158 9.367
{cb val 116}P 29.396 30.786 8.751
{cg2 val 116}28.729 30.611 7.389
{ca pro 117}P 31.468 26.825 8.989
{cb pro 117}31.341 26.095 10.337
{cg pro 117}31.373 27.174 11.383
{cd pro 117}30.841 28.445 10.728
{n pro 117}P 31.178 28.232 9.269
{cd pro 117}30.841 28.445 10.728
{ca val 118}P 30.199 24.806 6.062
{cb val 118}30.244 25.494 4.674
{cg1 val 118}29.704 26.913 4.765
{cb val 118}P 30.244 25.494 4.674
{cg2 val 118}31.639 25.386 4.119
{ca phe 120}P 33.115 19.358 9.579
{cb phe 120}32.124 18.58 10.437
{cg phe 120}32.747 18.22 11.776
{cd1 phe 120}33.513 17.087 11.885
{ce1 phe 120}34.128 16.776 13.109
{cz phe 120}33.928 17.636 14.158
{cg phe 120}P 32.747 18.22 11.776
{cd2 phe 120}32.529 19.069 12.843
{ce2 phe 120}33.124 18.742 14.095
{cz phe 120}33.928 17.636 14.158
{ca asp 121}P 36.574 18.085 8.688
{cb asp 121}37.687 19.059 8.326
{cg asp 121}38.591 18.482 7.257
{od1 asp 121}38.122 18.056 6.199
{cg asp 121}P 38.591 18.482 7.257
{od2 asp 121}39.825 18.37 7.422
{ca ala 122}P 37.795 16.256 11.776
{cb ala 122}39.302 16.113 11.434
{ca ser 123}P 38.148 16.103 15.564
{cb ser 123}37.08 15.578 16.451
{og ser 123}37.175 14.18 16.495
{ca val 124}P 41.74 15.965 16.948
{cb val 124}42.762 16.713 16.059
{cg1 val 124}42.668 16.292 14.591
{cb val 124}P 42.762 16.713 16.059
{cg2 val 124}42.703 18.191 16.159
{sg cys 65}P 39.937 22.3 4.744
{sg cys 72}39.251 22.332 6.591
{sg cys 26}P 25.791 8.872 17.75
{sg cys 84}26.141 10.139 16.242
{sg cys 40}P 21.387 3.103 6.806
{sg cys 95}20.072 4.266 7.791
{sg cys 58}P 34.23 29.527 10.215
{sg cys 110}35.295 28.305 9.081
@subgroup dominant {H atoms}
@vectorlist {hydrogen} color=brown
{n ala 20}P 25.942 13.418 24.917
{h ala 20}26.878 13.253 24.611
{ca ala 20}P 24.976 12.317 24.602
{ha ala 20}24.134 12.707 24.14
{1hb ala 20}P 26.619 10.958 24.196
{cb ala 20}25.733 11.346 23.729
{2hb ala 20}25.09 10.502 23.472
{cb ala 20}P 25.733 11.346 23.729
{3hb ala 20}26.012 11.838 22.799
{n ser 21}P 23.359 11.415 26.179
{h ser 21}22.631 11.697 25.563
{ca ser 21}P 22.944 10.835 27.519
{ha ser 21}23.655 11.115 28.248
{1hb ser 21}P 21.232 11.111 28.782
{cb ser 21}21.652 11.587 27.901
{2hb ser 21}21.903 12.62 28.1
{og ser 21}P 20.696 11.571 26.829
{hg ser 21}20.151 10.791 26.899
{n ser 22}P 22.667 8.711 26.373
{h ser 22}22.821 9.234 25.547
{ca ser 22}P 22.41 7.269 26.298
{ha ser 22}22.876 6.785 27.13
{1hb ser 22}P 20.84 5.874 26.742
{cb ser 22}20.935 6.928 26.406
{2hb ser 22}20.452 7.546 27.144
{og ser 22}P 20.278 7.097 25.168
{hg ser 22}19.578 6.436 25.121
{n ser 23}P 22.99 5.368 24.963
{h ser 23}22.689 4.815 25.712
{ca ser 23}P 23.468 4.698 23.734
{ha ser 23}24.457 5.029 23.512
{1hb ser 23}P 24.045 2.74 23.058
{cb ser 23}23.621 3.188 23.974
{2hb ser 23}24.341 3.064 24.78
{og ser 23}P 22.413 2.696 24.277
{hg ser 23}22.064 2.811 25.153
{n asn 24}P 21.369 5.436 22.679
{h asn 24}21. 5.601 23.602
{ca asn 24}P 20.468 5.693 21.564
{ha asn 24}20.676 4.994 20.761
{1hb asn 24}P 18.723 5.655 22.843
{cb asn 24}19.009 5.364 21.857
{2hb asn 24}18.322 5.814 21.155
{1hd2 asn 24}P 18.355 3.602 23.614
{nd2 asn 24}18.474 3.167 22.703
{2hd2 asn 24}18.318 2.143 22.639
{n tyr 25}P 21.447 7.907 21.507
{h tyr 25}22.017 7.643 22.271
{ca tyr 25}P 21.563 9.292 21.001
{ha tyr 25}20.645 9.81 21.242
{1hb tyr 25}P 22.334 10.035 22.841
{cb tyr 25}22.66 10.039 21.79
{2hb tyr 25}23.582 9.49 21.744
{cd1 tyr 25}P 22.139 12.521 21.821
{hd1 tyr 25}21.437 12.367 22.62
{cd2 tyr 25}P 23.772 11.705 20.248
{hd2 tyr 25}24.346 10.885 19.827
{ce1 tyr 25}P 22.355 13.834 21.335
{he1 tyr 25}21.781 14.648 21.75
{ce2 tyr 25}P 23.969 13. 19.762
{he2 tyr 25}24.68 13.176 18.954
{oh tyr 25}P 23.459 15.292 19.765
{hh tyr 25}22.622 15.747 19.679
{n cys 26}P 22.752 8.646 19.021
{h cys 26}23.36 8.096 19.591
{ca cys 26}P 23.058 8.67 17.576
{ha cys 26}23.248 9.715 17.335
{1hb cys 26}P 24.387 6.986 17.633
{cb cys 26}24.326 7.963 17.205
{2hb cys 26}24.402 7.889 16.139
{n asn 27}P 21.3 7.068 17.159
{h asn 27}21.601 6.574 17.957
{ca asn 27}P 20.13 6.544 16.382
{ha asn 27}20.482 6.187 15.453
{1hb asn 27}P 19.507 5.414 18.132
{cb asn 27}19.597 5.281 17.048
{2hb asn 27}18.616 5.039 16.708
{1hd2 asn 27}P 19.713 3.174 18.467
{nd2 asn 27}20.4 3.139 17.728
{2hd2 asn 27}21.005 2.295 17.678
{n gln 28}P 18.703 8.227 17.343
{h gln 28}19.181 8.042 18.205
{ca gln 28}P 17.648 9.227 17.412
{ha gln 28}16.722 8.821 17.06
{1hb gln 28}P 18.245 10.08 19.294
{cb gln 28}17.368 9.617 18.876
{2hb gln 28}16.557 10.38 18.833
{1hg gln 28}P 15.821 8.253 19.526
{cg gln 28}16.895 8.466 19.725
{2hg gln 28}17.384 7.532 19.482
{1he2 gln 28}P 16.368 7.903 22.993
{ne2 gln 28}16.321 7.823 22.004
{2he2 gln 28}15.733 7.137 21.541
{n met 29}P 19.163 10.98 16.789
{h met 29}19.798 10.609 17.456
{ca met 29}P 19.577 12.206 16.105
{ha met 29}18.8 12.938 16.254
{1hb met 29}P 21.589 12.026 16.856
{cb met 29}20.8 12.797 16.793
{2hb met 29}21.207 13.593 16.176
{1hg met 29}P 20.09 12.677 18.913
{cg met 29}20.503 13.307 18.136
{2hg met 29}21.448 13.75 18.438
{1he met 29}P 21.435 15.91 17.856
{ce met 29}20.422 15.98 17.5
{2he met 29}20.421 15.77 16.416
{ce met 29}P 20.422 15.98 17.5
{3he met 29}19.943 16.929 17.692
{n met 30}P 20.424 10.999 14.205
{h met 30}20.682 10.249 14.832
{ca met 30}P 20.698 10.789 12.8
{ha met 30}21.303 11.596 12.435
{1hb met 30}P 21. 8.696 13.167
{cb met 30}21.484 9.51 12.617
{2hb met 30}21.486 9.266 11.564
{1hg met 30}P 23.017 10.003 14.136
{cg met 30}22.92 9.584 13.114
{2hg met 30}23.413 8.626 13.073
{1he met 30}P 23.384 9.686 10.261
{ce met 30}24.332 9.969 10.688
{2he met 30}24.804 10.723 10.079
{ce met 30}P 24.332 9.969 10.688
{3he met 30}24.955 9.115 10.885
{n lys 31}P 18.365 10.17 12.664
{h lys 31}18.476 9.776 13.566
{ca lys 31}P 17.038 10.097 12.03
{ha lys 31}17.175 9.779 11.017
{1hb lys 31}P 16.703 8.133 12.877
{cb lys 31}16.166 9.049 12.723
{2hb lys 31}15.796 9.478 13.642
{1hg lys 31}P 14.434 9.709 11.535
{cg lys 31}14.987 8.781 11.758
{2hg lys 31}15.382 8.44 10.787
{1hd lys 31}P 14.483 6.814 12.492
{cd lys 31}14.017 7.764 12.258
{2hd lys 31}13.476 8.118 13.137
{1he lys 31}P 13.119 8.065 10.238
{ce lys 31}12.966 7.502 11.131
{2he lys 31}12.986 6.432 10.92
{1hz lys 31}P 11.415 7.232 12.466
{nz lys 31}11.61 7.822 11.651
{2hz lys 31}11.531 8.813 11.868
{nz lys 31}P 11.61 7.822 11.651
{3hz lys 31}10.878 7.59 10.965
{n ser 32}P 16.295 12.097 13.232
{h ser 32}16.712 11.681 14.033
{ca ser 32}P 15.601 13.378 13.388
{ha ser 32}14.566 13.207 13.098
{1hb aser 32}P 14.643 14.6 14.9
{cb aser 32}15.404 13.816 14.849
{2hb aser 32}15.042 12.956 15.409
{og aser 32}P 16.64 14.208 15.316
{hg aser 32}16.66 14.285 16.273
{n arg 33}P 17.436 14.475 12.29
{h arg 33}18.03 13.757 12.645
{ca arg 33}P 18.079 15.473 11.443
{ha arg 33}17.506 16.388 11.566
{1hb arg 33}P 19.981 14.772 12.031
{cb arg 33}19.472 15.735 11.997
{2hb arg 33}20.046 16.316 11.292
{1hg arg 33}P 19.042 15.697 14.089
{cg arg 33}19.534 16.325 13.407
{2hg arg 33}20.547 16.315 13.75
{1hd arg 33}P 19.309 18.318 12.708
{cd arg 33}18.953 17.691 13.482
{2hd arg 33}17.896 17.631 13.288
{ne arg 33}P 19.055 18.307 14.784
{he arg 33}18.295 18.183 15.457
{1hh1 arg 33}P 22.013 19.626 14.85
{nh1 arg 33}21.191 19.136 14.483
{2hh1 arg 33}21.26 18.846 13.519
{1hh2 arg 33}P 19.373 19.219 17.123
{nh2 arg 33}20.15 19.36 16.504
{2hh2 arg 33}20.972 19.839 16.851
{n asn 34}P 17.347 14.083 9.616
{h asn 34}16.832 13.536 10.234
{ca asn 34}P 17.176 13.714 8.174
{ha asn 34}16.486 12.903 8.148
{1hb aasn 34}P 15.871 15.429 8.286
{cb aasn 34}16.416 14.887 7.517
{2hb aasn 34}17.158 15.589 7.129
{1hd2aasn 34}P 14.794 15.155 4.603
{nd2aasn 34}15.433 15.316 5.374
{2hd2aasn 34}16.048 16.115 5.301
{n leu 35}P 19.317 12.71 8.312
{h leu 35}19.17 12.613 9.281
{ca leu 35}P 20.608 12.205 7.775
{ha leu 35}20.882 12.886 6.959
{1hb leu 35}P 21.517 11.707 9.663
{cb leu 35}21.725 12.353 8.816
{2hb leu 35}22.686 12.123 8.385
{cg leu 35}P 21.804 13.814 9.368
{hg leu 35}20.838 14.009 9.871
{1hd1 leu 35}P 22.787 13.014 11.099
{cd1 leu 35}22.855 13.879 10.436
{2hd1 leu 35}23.834 13.901 9.967
{cd1 leu 35}P 22.855 13.879 10.436
{3hd1 leu 35}22.67 14.776 11.03
{1hd2 leu 35}P 21.118 14.956 7.641
{cd2 leu 35}21.953 14.886 8.349
{2hd2 leu 35}21.977 15.877 8.86
{cd2 leu 35}P 21.953 14.886 8.349
{3hd2 leu 35}22.876 14.787 7.779
{n thr 36}P 19.469 10.148 7.46
{h thr 36}18.773 10.455 8.094
{ca thr 36}P 19.27 8.753 6.966
{ha thr 36}20.201 8.432 6.615
{cb thr 36}P 19.028 7.886 8.215
{hb thr 36}19.033 6.833 7.818
{og1 thr 36}P 17.832 8.105 8.839
{hg1 thr 36}17.44 8.957 8.977
{1hg2 thr 36}P 21.181 7.928 8.667
{cg2 thr 36}20.21 8.003 9.191
{2hg2 thr 36}20.195 9.009 9.639
{cg2 thr 36}P 20.21 8.003 9.191
{3hg2 thr 36}20.114 7.281 9.976
{n lys 37}P 17.763 9.73 5.392
{h lys 37}18.165 10.616 5.591
{ca lys 37}P 16.571 9.74 4.494
{ha lys 37}15.759 9.296 5.048
{1hb lys 37}P 15.917 11.68 5.196
{cb lys 37}16.168 11.204 4.251
{2hb lys 37}17.033 11.689 3.798
{1hg lys 37}P 15.154 10.862 2.338
{cg lys 37}14.965 11.336 3.312
{2hg lys 37}14.1 10.821 3.748
{1hd lys 37}P 13.599 12.764 2.516
{cd lys 37}14.567 12.78 3.075
{2hd lys 37}14.344 13.213 4.031
{1he lys 37}P 15.522 14.624 2.441
{ce lys 37}15.523 13.564 2.203
{2he lys 37}16.541 13.196 2.227
{1hz lys 37}P 14.892 12.471 0.503
{nz lys 37}15.099 13.438 0.76
{2hz lys 37}14.248 13.976 0.624
{nz lys 37}P 15.099 13.438 0.76
{3hz lys 37}15.868 13.76 0.165
{n asp 38}P 17.873 9.175 2.575
{h asp 38}18.55 9.857 2.87
{ca asp 38}P 18.201 8.519 1.294
{ha asp 38}17.241 8.222 0.858
{1hb asp 38}P 19.732 9.88 0.731
{cb asp 38}18.834 9.419 0.304
{2hb asp 38}19.209 8.918 -0.579
{n arg 39}P 19.889 7.279 2.457
{h arg 39}19.886 8.092 3.03
{ca arg 39}P 20.841 6.198 2.738
{ha arg 39}20.424 5.25 2.607
{1hb arg 39}P 22.663 5.48 1.877
{cb arg 39}22.036 6.323 1.747
{2hb arg 39}21.633 6.236 0.752
{1hg arg 39}P 22.193 8.413 2.261
{cg arg 39}22.82 7.63 1.934
{2hg arg 39}23.475 7.493 2.792
{1hd arg 39}P 24.123 7.368 0.27
{cd arg 39}23.627 8.111 0.806
{2hd arg 39}22.965 8.592 0.103
{ne arg 39}P 24.574 9.166 1.261
{he arg 39}24.35 10.123 1.01
{1hh1 arg 39}P 25.638 6.94 2.149
{nh1 arg 39}26.189 7.78 2.276
{2hh1 arg 39}27.097 7.701 2.715
{1hh2 arg 39}P 26.269 10.96 1.784
{nh2 arg 39}26.545 10.033 2.061
{2hh2 arg 39}27.439 9.902 2.515
{n cys 40}P 21.98 5.353 4.694
{h cys 40}22.151 4.493 4.223
{ca cys 40}P 22.59 5.535 6.039
{ha cys 40}21.967 6.118 6.658
{1hb cys 40}P 23.572 3.658 6.156
{cb cys 40}22.819 4.207 6.711
{2hb cys 40}23.148 4.353 7.719
{n lys 41}P 24.013 7.43 6.345
{h lys 41}23.297 7.856 6.898
{ca lys 41}P 25.338 8.178 6.328
{ha lys 41}25.659 8.249 5.334
{1hb lys 41}P 24.249 9.969 6.215
{cb lys 41}25.033 9.562 6.884
{2hb lys 41}24.604 9.462 7.887
{1hg lys 41}P 27.029 10.055 7.492
{cg lys 41}26.197 10.481 6.907
{2hg lys 41}26.615 10.535 5.859
{1hd lys 41}P 25.104 12.324 7.
{cd lys 41}26.024 11.91 7.416
{2hd lys 41}25.975 11.94 8.491
{1he lys 41}P 28.036 12.179 6.574
{ce lys 41}27.199 12.781 6.952
{2he lys 41}26.865 13.43 6.132
{1hz lys 41}P 27.094 14.223 8.43
{nz lys 41}27.808 13.648 7.984
{2hz lys 41}28.339 13.067 8.639
{nz lys 41}P 27.808 13.648 7.984
{3hz lys 41}28.48 14.317 7.573
{ca pro 42}P 28.249 6.149 7.703
{ha pro 42}27.678 5.337 8.125
{1hb pro 42}P 30.21 5.411 7.199
{cb pro 42}29.334 5.604 6.788
{2hb pro 42}29.048 4.653 6.402
{1hg pro 42}P 29.97 7.349 5.984
{cg pro 42}29.423 6.646 5.714
{2hg pro 42}29.805 6.25 4.784
{1hd pro 42}P 27.975 8.143 5.203
{cd pro 42}28.016 7.142 5.532
{2hd pro 42}27.395 6.549 4.877
{n val 43}P 29.144 7.95 8.985
{h val 43}28.986 8.504 8.165
{ca val 43}P 29.768 8.615 10.125
{ha val 43}29.579 8.061 10.997
{cb aval 43}P 31.307 8.774 9.974
{hb aval 43}31.41 9.651 9.295
{1hg1aval 43}P 31.773 8.549 12.114
{cg1aval 43}32.004 9.181 11.296
{2hg1aval 43}33.06 9.234 11.167
{cg1aval 43}P 32.004 9.181 11.296
{3hg1aval 43}31.715 10.184 11.568
{1hg2aval 43}P 31.674 7.51 8.28
{cg2aval 43}32.047 7.659 9.29
{2hg2aval 43}33.102 7.86 9.181
{cg2aval 43}P 32.047 7.659 9.29
{3hg2aval 43}31.938 6.718 9.799
{n asn 44}P 29.144 10.488 11.482
{h asn 44}29.405 9.903 12.24
{ca asn 44}P 28.742 11.871 11.687
{ha asn 44}29.219 12.487 10.96
{1hb asn 44}P 26.906 11.553 10.571
{cb asn 44}27.269 12.059 11.453
{2hb asn 44}26.735 11.611 12.298
{1hd2 asn 44}P 25.678 14.96 12.222
{nd2 asn 44}25.953 13.986 12.242
{2hd2 asn 44}25.518 13.32 12.847
{n thr 82}P 29.978 14.351 20.061
{h thr 82}29.752 14.936 19.278
{ca thr 82}P 29.454 12.967 20.011
{ha thr 82}29.97 12.382 20.743
{cb thr 82}P 27.984 12.813 20.247
{hb thr 82}27.407 13.445 19.545
{og1 thr 82}P 27.674 13.294 21.584
{hg1 thr 82}28.105 12.78 22.278
{1hg2 thr 82}P 28.133 10.744 20.8
{cg2 thr 82}27.51 11.393 20.178
{2hg2 thr 82}26.492 11.279 20.568
{cg2 thr 82}P 27.51 11.393 20.178
{3hg2 thr 82}27.549 11.036 19.157
{n asp 83}P 30.48 11.296 18.586
{h asp 83}30.711 10.808 19.44
{ca asp 83}P 30.802 10.613 17.349
{ha asp 83}30.812 11.265 16.518
{1hb aasp 83}P 32.575 10.072 18.429
{cb aasp 83}32.207 9.993 17.426
{2hb aasp 83}32.217 8.946 17.186
{n cys 84}P 29.217 9.431 15.916
{h cys 84}29.52 10.084 15.2
{ca cys 84}P 28.27 8.461 15.508
{ha cys 84}27.943 7.828 16.285
{1hb cys 84}P 27.28 9.847 14.22
{cb cys 84}26.994 9.142 14.987
{2hb cys 84}26.321 8.428 14.619
{n arg 85}P 28.896 6.328 14.615
{h arg 85}28.563 5.906 15.453
{ca arg 85}P 29.483 5.397 13.585
{ha arg 85}29.614 5.946 12.693
{1hb aarg 85}P 31.153 5.409 14.83
{cb aarg 85}30.773 4.768 14.044
{2hb aarg 85}30.542 3.861 14.624
{1hg aarg 85}P 32.314 3.555 13.151
{cg aarg 85}31.797 4.443 12.971
{2hg aarg 85}31.323 4.3 12.018
{1hd aarg 85}P 33.442 5.404 12.019
{cd aarg 85}32.783 5.562 12.823
{2hd aarg 85}32.223 6.43 12.553
{ne aarg 85}P 33.478 5.806 14.079
{he aarg 85}33.378 5.154 14.865
{1hh1aarg 85}P 35.13 8.57 13.671
{nh1aarg 85}34.525 7.793 13.415
{2hh1aarg 85}34.162 7.756 12.481
{1hh2aarg 85}P 34.628 6.288 16.268
{nh2aarg 85}34.788 6.963 15.546
{2hh2aarg 85}35.385 7.761 15.744
{n glu 86}P 28.276 3.976 12.056
{h glu 86}28.733 4.488 11.331
{ca glu 86}P 27.37 2.907 11.686
{ha glu 86}26.431 3.108 12.117
{1hb glu 86}P 27.255 3.983 9.843
{cb glu 86}27.262 2.935 10.17
{2hb glu 86}28.206 2.519 9.768
{1hg glu 86}P 26.205 1.191 9.887
{cg glu 86}26.111 2.267 9.637
{2hg glu 86}25.142 2.554 10.032
{n thr 87}P 26.944 0.792 12.745
{h thr 87}25.972 1.06 12.75
{ca thr 87}P 27.206 -0.55 13.332
{ha thr 87}28.217 -0.556 13.68
{cb thr 87}P 26.32 -0.895 14.522
{hb thr 87}26.75 -1.813 15.012
{og1 thr 87}P 25.043 -1.219 14.038
{hg1 thr 87}24.361 -1.371 14.723
{1hg2 thr 87}P 26.268 1.195 15.148
{cg2 thr 87}26.281 0.196 15.546
{2hg2 thr 87}25.403 0.084 16.228
{cg2 thr 87}P 26.281 0.196 15.546
{3hg2 thr 87}27.187 0.102 16.176
{n gly 88}P 27.546 -2.806 12.587
{h gly 88}28.016 -2.955 13.435
{1ha gly 88}P 28.005 -3.684 10.765
{ca gly 88}27.478 -3.934 11.661
{2ha gly 88}28.041 -4.767 12.135
{n ser 89}P 25.104 -4.06 12.221
{h ser 89}25.35 -3.557 13.072
{ca ser 89}P 23.732 -4.382 12.046
{ha ser 89}23.662 -5.309 11.481
{1hb ser 89}P 23.233 -3.922 14.106
{cb ser 89}23.057 -4.693 13.35
{2hb ser 89}21.998 -4.819 13.207
{og ser 89}P 23.609 -5.934 13.77
{hg ser 89}23.206 -6.641 13.256
{n ser 90}P 23.485 -2.252 10.959
{h ser 90}24.455 -2.061 11.163
{ca ser 90}P 22.792 -1.132 10.239
{ha ser 90}21.949 -0.825 10.784
{1hb ser 90}P 24.235 0.243 11.077
{cb ser 90}23.758 -0.043 10.138
{2hb ser 90}24.543 -0.282 9.418
{og ser 90}P 23.088 1.119 9.621
{hg ser 90}23.054 1.057 8.679
{n lys 91}P 21.099 -1.388 8.565
{h lys 91}20.464 -0.929 9.185
{ca lys 91}P 20.555 -1.79 7.259
{ha lys 91}21.334 -1.662 6.532
{1hb alys 91}P 20.959 -3.863 7.56
{cb alys 91}20.097 -3.23 7.331
{2hb alys 91}19.386 -3.3 8.171
{1hg alys 91}P 18.342 -3.458 6.069
{cg alys 91}19.393 -3.763 6.07
{2hg alys 91}19.834 -3.316 5.177
{1hd alys 91}P 20.574 -5.542 5.925
{cd alys 91}19.509 -5.27 5.948
{2hd alys 91}19.058 -5.754 6.812
{1he alys 91}P 19.212 -5.204 3.809
{ce alys 91}18.897 -5.798 4.664
{2he alys 91}19.187 -6.839 4.504
{1hz alys 91}P 17.049 -6.05 5.641
{nz alys 91}17.423 -5.762 4.728
{2hz alys 91}17.082 -4.82 4.555
{nz alys 91}P 17.423 -5.762 4.728
{3hz alys 91}17.04 -6.429 4.04
{n tyr 92}P 19.657 -0.104 5.865
{h tyr 92}20.528 -0.087 5.364
{ca tyr 92}P 18.656 0.896 5.387
{ha tyr 92}18.623 1.685 6.071
{1hb tyr 92}P 20.18 1.826 4.172
{cb tyr 92}19.152 1.481 4.054
{2hb tyr 92}19.168 0.657 3.347
{cd1 tyr 92}P 18.393 3.903 4.069
{hd1 tyr 92}19.189 4.134 4.758
{cd2 tyr 92}P 17.201 2.3 2.701
{hd2 tyr 92}17.081 1.272 2.345
{ce1 tyr 92}P 17.535 4.887 3.641
{he1 tyr 92}17.66 5.899 3.982
{ce2 tyr 92}P 16.355 3.284 2.291
{he2 tyr 92}15.547 3.053 1.573
{oh tyr 92}P 15.654 5.516 2.273
{hh tyr 92}14.733 5.22 2.127
{ca pro 93}P 16.084 2.138 6.263
{ha pro 93}16.79 2.876 6.079
{1hb pro 93}P 14.287 3.342 6.434
{cb pro 93}14.66 2.64 5.853
{2hb pro 93}14.72 3.123 4.916
{1hg pro 93}P 13.567 1.175 6.702
{cg pro 93}13.868 1.381 5.854
{2hg pro 93}13.002 1.413 5.2
{1hd pro 93}P 14.705 -0.608 5.886
{cd pro 93}14.809 0.303 5.356
{2hd pro 93}14.732 0.084 4.308
{n asn 94}P 16.685 0.996 8.27
{h asn 94}16.758 0.149 7.781
{ca asn 94}P 16.942 0.899 9.749
{ha asn 94}16.356 1.635 10.232
{1hb asn 94}P 16.834 -1.25 9.784
{cb asn 94}16.341 -0.419 10.265
{2hb asn 94}16.529 -0.509 11.331
{1hd2 asn 94}P 15.027 -2.286 9.087
{nd2 asn 94}14.388 -1.568 9.406
{2hd2 asn 94}13.38 -1.689 9.221
{n cys 95}P 18.822 2.35 9.914
{h cys 95}18.222 3.089 9.631
{ca cys 95}P 20.23 2.728 10.122
{ha cys 95}20.83 2.059 9.577
{1hb cys 95}P 19.88 4.838 10.066
{cb cys 95}20.477 4.112 9.552
{2hb cys 95}21.516 4.366 9.627
{n ala 96}P 21.644 2.122 11.943
{h ala 96}22.26 1.769 11.296
{ca ala 96}P 22.021 1.934 13.355
{ha ala 96}21.366 2.484 13.98
{1hb ala 96}P 22.056 -0.181 12.895
{cb ala 96}21.894 0.454 13.742
{2hb ala 96}22.604 0.217 14.523
{cb ala 96}P 21.894 0.454 13.742
{3hb ala 96}20.899 0.277 14.129
{n tyr 97}P 23.631 3.082 14.678
{h tyr 97}22.849 3.263 15.31
{ca tyr 97}P 24.868 3.697 15.059
{ha tyr 97}25.61 3.525 14.347
{1hb tyr 97}P 23.892 5.536 15.695
{cb tyr 97}24.679 5.324 15.011
{2hb tyr 97}25.596 5.721 15.333
{cd1 tyr 97}P 25.372 5.985 12.683
{hd1 tyr 97}26.426 5.941 13.008
{cd2 tyr 97}P 23.056 5.751 13.108
{hd2 tyr 97}22.226 5.535 13.782
{ce1 tyr 97}P 25.132 6.255 11.341
{he1 tyr 97}25.976 6.456 10.687
{ce2 tyr 97}P 22.781 6.054 11.763
{he2 tyr 97}21.748 6.068 11.409
{oh tyr 97}P 23.522 6.571 9.597
{hh tyr 97}24.102 6.102 8.973
{n lys 98}P 26.647 3.47 16.601
{h lys 98}27.285 3.674 15.861
{ca lys 98}P 27.288 3.45 17.931
{ha lys 98}26.66 3.054 18.655
{1hb alys 98}P 28.506 1.747 17.433
{cb alys 98}28.628 2.761 17.826
{2hb alys 98}29.215 3.33 17.071
{1hg alys 98}P 30.524 2.414 18.813
{cg alys 98}29.486 2.691 19.097
{2hg alys 98}29.564 3.659 19.572
{1hd alys 98}P 27.835 1.771 20.144
{cd alys 98}28.922 1.673 20.046
{2hd alys 98}29.093 0.662 19.632
{1he alys 98}P 30.448 1.276 21.537
{ce alys 98}29.453 1.674 21.471
{2he alys 98}29.386 2.655 21.918
{1hz alys 98}P 28.529 -0.153 21.862
{nz alys 98}28.549 0.774 22.275
{2hz alys 98}28.901 0.685 23.236
{nz alys 98}P 28.549 0.774 22.275
{3hz alys 98}27.629 1.2 22.343
{n thr 99}P 27.219 5.287 19.526
{h thr 99}26.797 4.629 20.149
{ca thr 99}P 27.414 6.613 20.086
{ha thr 99}27.482 7.349 19.35
{cb thr 99}P 26.184 6.914 20.988
{hb thr 99}26.091 6.102 21.734
{og1 thr 99}P 25.04 6.97 20.181
{hg1 thr 99}24.725 6.079 19.914
{1hg2 thr 99}P 27.176 8.377 22.277
{cg2 thr 99}26.301 8.254 21.705
{2hg2 thr 99}26.209 9.051 20.938
{cg2 thr 99}P 26.301 8.254 21.705
{3hg2 thr 99}25.415 8.356 22.354
{n thr 100}P 29.572 7.552 20.753
{h thr 100}29.432 8.212 19.989
{ca thr 100}P 30.804 7.723 21.52
{ha thr 100}30.794 7.097 22.372
{cb thr 100}P 32.069 7.343 20.69
{hb thr 100}32.169 8.034 19.857
{og1 thr 100}P 31.946 6.036 20.277
{hg1 thr 100}31.658 5.375 20.942
{1hg2 thr 100}P 33.145 6.936 22.542
{cg2 thr 100}33.325 7.431 21.623
{2hg2 thr 100}34.177 6.973 21.078
{cg2 thr 100}P 33.325 7.431 21.623
{3hg2 thr 100}33.564 8.48 21.761
{n gln 101}P 31.12 9.423 23.186
{h gln 101}31.186 8.692 23.868
{ca gln 101}P 31.314 10.813 23.712
{ha gln 101}30.752 11.497 23.143
{1hb gln 101}P 31.729 10.387 25.751
{cb gln 101}30.929 10.937 25.184
{2hb gln 101}31.097 12.014 25.464
{1hg gln 101}P 28.748 11.031 25.331
{cg gln 101}29.618 10.516 25.724
{2hg gln 101}29.467 9.453 25.551
{1he2 gln 101}P 27.552 11.04 27.072
{ne2 gln 101}28.329 10.936 27.698
{2he2 gln 101}28.143 11.043 28.678
@subgroup {His 12,119} dominant
@balllist {N} color= blue radius= .12
{nd1 his 12}28.652 17.372 11.529
{ne2 his 12}28.813 18.031 9.434
{nd1 his 119}33.231 18.794 4.947
{ne2 his 119}35.386 18.662 5.425
@vectorlist {H12,H119} color= sky
{ca his 12}P 26.447 18.922 13.244
{cb his 12}27.78 19.415 12.673
{cg his 12}28.264 18.701 11.439
{nd1 his 12}28.652 17.372 11.529
{ce1 his 12}28.956 17.017 10.277
{ne2 his 12}28.813 18.031 9.434
{cg his 12}P 28.264 18.701 11.439
{cd2 his 12}28.363 19.107 10.149
{ne2 his 12}28.813 18.031 9.434
{ca his 119}P 31.921 21.422 6.588
{cb his 119}32.797 21.201 5.353
{cg his 119}33.676 20.032 5.314
{nd1 his 119}33.231 18.794 4.947
{ce1 his 119}34.275 17.972 5.026
{ne2 his 119}35.386 18.662 5.425
{cg his 119}P 33.676 20.032 5.314
{cd2 his 119}35.026 19.963 5.611
{ne2 his 119}35.386 18.662 5.425
@subgroup {waters} dominant
@balllist {water} color= red  radius= .12
{o dod 203} 30.134 18.46 7.098
{o dod 229} 27.718 20.132 6.663
{o dod 271} 31.575 15.303 7.971
{o dod 281} 31.107 14.262 10.451
{o dod 301} 34.130 14.495 8.341
{o dod 333} 36.941 15.677 6.011
@subgroup {het groups} 
@balllist {O} color= red radius= .12
{o1 tbu 125} 27.068 5.64 25.475
@vectorlist {het} color= pink
{o1 tbu 125}P 27.068 5.64 25.475
{c2 tbu 125} 27.066 6.759 26.355
{c3 tbu 125} 27.04 8.008 25.465
{c2 tbu 125}P 27.066 6.759 26.355 {c4 tbu 125} 28.34 6.758 27.172
{c2 tbu 125}P 27.066 6.759 26.355 {c5 tbu 125} 25.858 6.651 27.276
@vectorlist {H} color= brown
{h1 tbu 125}P 27.61 5.593 24.636
{o1 tbu 125} 27.068 5.64 25.475
{c3 tbu 125}P 27.04 8.008 25.465
{h31 tbu 125} 27.821 7.972 24.839
{h32 tbu 125}P 26.191 8.015 24.938
{c3 tbu 125} 27.04 8.008 25.465 {h33 tbu 125} 27.097 8.82 26.042
{c4 tbu 125}P 28.34 6.758 27.172 {h41 tbu 125} 28.371 5.916 27.716
{h42 tbu 125 }P 29.138 6.8 26.569
{c4 tbu 125} 28.340, 6.758, 27.172 {h43 tbu 125} 28.342 7.551 27.787
{c5 tbu 125}P 25.858 6.651 27.276 {h51 tbu 125} 26.034 6.002 28.023
{h52 tbu 125}P 25.630 7.542 27.657
{c5 tbu 125} 25.858 6.651 27.276 {h53 tbu 125} 25.085 6.293 26.741
@group {RNAse mc,Hb} animate
@vectorlist {mc} instance= {main ch} color=bluetint
@vectorlist {Hbonds} color= purple 
<1.957>{lys 7 hn} P U 23.19 24.161 5.561
{thr 3 o} U 23.093 24.725 4.316
<2.047>{phe 8 hn} P U 25.231 23.473 7.041
{ala 4 o} U 25.788 24.16 5.913
<2.258>{glu 9 hn} P U 24.447 24.083 9.689
{ala 5 o} U 24.734 25.328 8.758
<2.011>{arg 10 hn} P U 22.327 22.304 9.882
{ala 6 o} U 22.127 23.232 8.843
<1.907>{gln 11 hn} P U 23.605 19.881 9.752
{lys 7 o} U 23.9 20.556 8.639
<2.043>{his 12 hn} P U 25.059 19.839 11.914
{phe 8 o} U 25.517 21.021 11.251
<2.105>{met 13 hn} P U 24.596 20.633 13.865
{glu 9 o} U 23.469 21.285 13.175
<1.891>{asp 14 hn} P U 25.272 20.602 18.415
{val 47 o} U 26.449 20.594 19.022
<2.699>{thr 17 hn} P U 22.483 20.097 23.449
{asp 14 o} U 23.656 20.279 21.979
<2.200>{tyr 25 hn} P U 21.995 7.572 22.273
{ser 22 o} U 22.909 7.48 23.509
<2.036>{gln 28 hn} P U 19.205 8.019 18.182
{asn 24 o} U 19.64 7.575 19.464
<1.898>{met 29 hn} P U 19.788 10.508 17.41
{tyr 25 o} U 20.653 10.196 18.37
<1.907>{met 30 hn} P U 20.681 10.3 14.873
{cys 26 o} U 21.238 9.243 15.469
<2.568>{lys 31 hn} P U 18.513 9.769 13.568
{asn 27 o} U 18.475 8.349 14.67
<1.935>{ser 32 hn} P U 16.741 11.71 14.039
{gln 28 o} U 17.015 11.161 15.247
<2.051>{arg 33 hn} P U 17.982 13.748 12.706
{met 29 o} U 19.062 13.215 13.487
<2.091>{asn 34 hn} P U 16.942 13.52 10.336
{lys 31 o} U 16.153 12.379 10.803
<2.090>{leu 35 hn} P U 19.116 12.621 9.287
{met 30 o} U 19.194 11.677 10.402
<2.918>{lys 37 hn} P U 18.294 10.557 5.575
{asn 34 o} U 18.492 12.534 6.049
<2.037>{asn 44 hn} P U 29.355 9.892 12.256
{cys 84 o} U 29.288 8.715 13.057
<1.939>{phe 46 hn} P U 28.579 14.475 16.623
{thr 82 o} U 29.189 13.477 17.312
<1.748>{val 47 hn} P U 27.519 18.844 17.053
{his 12 o} U 27.126 19.2 15.95
<1.845>{his 48 hn} P U 29.155 19.317 21.091
{ser 80 o} U 30.27 18.903 21.594
<2.493>{glu 49 hn} P U 27.539 22.39 20.904
{val 47 o} U 27.129 21.13 19.769
<2.273>{val 54 hn} P U 30.075 27.842 18.187
{ser 50 o} U 28.871 27.367 19.112
<1.823>{gln 55 hn} P U 30.093 29.008 15.955
{leu 51 o} U 28.927 29.055 16.473
<2.041>{ala 56 hn} P U 32.2 30.706 16.485
{ala 52 o} U 31.208 31.081 17.442
<2.197>{val 57 hn} P U 34.362 29.085 15.591
{val 54 o} U 33.234 28.183 15.065
<2.218>{cys 58 hn} P U 35.11 29.951 13.177
{gln 55 o} U 33.766 30.692 13.411
<2.090>{ser 59 hn} P U 37.106 31.66 13.554
{ala 56 o} U 36