@text
 Kinemage Supplement to Branden & Tooze "Introduction to Protein Structure", Second Edition
Chapter 1 -  THE BUILDING BLOCKS

		Contents of file c1Basics.kin:
*{Kin 1}* Polypeptide fragment: rotatable phi,psi, & chi angles (Fig. 1.2,1.6)
*{Kin 2}* Disulfide formation:  Cys SH vs SS forms (Fig. 1.4)
*{Kin 3}* Amino acid structures & roles, shown in DHFR (Panel 1.1)
*{Kin 4}* Side-chain conformations of leucine (Fig. 1.8)
*{Kin 5}* 2-iron metal site in ribonucleotide reductase (Fig. 1.9a)
*{Kin 6}* Exercise in finding dihedral angles & Calpha handedness (Fig. 1.7,1.2)

    [A "kinemage" (kinetic image) is a scientific illustration presented as an interactive computer display.  Operations on the displayed kinemage respond immediately:  the entire image can be rotated in real time, parts of the display can be turned on or off, any point can be identified by picking it, and the change between different forms can be animated.  The image can be recentered, zoomed, put in stereo, or the front and back clipped away;  distances, angles, and dihedrals can be measured.  The kinemage can be edited on-screen:  colors changed, multiple viewpoints saved, button names edited, lines pruned away or new ones drawn, etc.  If you need an introduction to those functions, try the Demo5_4a.kin file.
   A kinemage is prepared and specified by an author, teacher, researcher, or anyone else in order to better communicate ideas that depend on 3-dimensional information.  The kinemages are distributed as plain text files of commented display lists and accompanying explanations.  They are viewed and explored in an openended way by the reader using the simple graphics program called MAGE (by David C. Richardson), which runs on Macintosh, PC, or Unix computers.  A utility (called PREKIN) helps authors prepare the kinemages.
    The kinemages for this Supplement were prepared by Jane S. Richardson and David C. Richardson and are copyrighted by them, but are freely available for educational, research, or personal use.  Updated programs and more information are available at http://kinemage.biochem.duke.edu]


   *{Kinemage 1}* illustrates a 5-residue fragment of polypeptide chain, to show its geometry and atom names and to allow rotation of one residue's worth of the variable dihedral angles Phi, Psi, and Chi.  Don't forget to rotate the image often, by dragging with the mouse anywhere in the graphics window.
   Hydrogen atoms (in brown) are included, so this illustrates the full chemical geometry of a protein.  Turn them off (with the "H" button box) to see the heavy atoms alone, more typical of what is directly known for most crystal structures since hydrogen atoms diffract x-rays very weakly.  Atoms are depicted in this type of "skeletal" or "stick" representation as the intersections or ends of lines which show the chemical connectivity of the molecule.  In this case, non-carbon atoms are shown as colored balls (red for O and blue for N), giving a partial "ball&stick" representation.  For a skeletal model, one aspect of the basic physical nature of the molecule - namely the chemical bonding arrangement - is explicitly clear, and the model does not hide parts of itself;  on the other hand, another important physical aspect - the packing and steric constraints - can only be inferred by the relative position of the atoms.  Choose View3 (on the VIEWS pulldown menu) and turn on the "spheres" button temporarily to see a rough space-filling representation, which has the opposite properties of showing how big the atoms are but of hiding things that are inside.  Note that in Mage you can click on a sphere and identify it.  Now turn off the spheres and go back to View1.
    Selected atom labels can be turned on, or the angle labels turned off, with the botton box controls on the right side of the screen.  They identify the atom names along the backbone, or they label the variable dihedral angles that determine conformation.  (Of course, an atom can also be identified just by clicking on it, but then the residues will have specific numbers, such as 45 for the Phe, rather than being called n, n+1, etc.)
    The dihedral angles Phi (around the N-Calpha bond) and Psi (around the Calpha-C bond) of the central Phe residue can be rotated using the sliders in the righthand panel.  Clicking in the bar to right or left of the "thumbmark" will change the angle by 10 degrees at a time; clicking on the right or left arrows will change it by one degree.  The lower angle value above the slider changes as you change the angle, while the top one stays at the original value.  As you change one of the angles, look for positions at which atoms on either side are too close together (that is what determines the allowed conformations).  For instance, try setting phi to 0 and psi to 180 - does that look possible?  What bumps?
    The central Phe (residue n) is shown in cyan with a full side chain and a green ball at its Calpha.  The Calpha-Cbeta bonds are grouped separately and colored seagreen, both to better illustrate the tetrahedral geometry of the Calpha atom and also to point out that the Cbeta position is fixed with respect to the polypeptide backbone.  Were it not for the unique amino acid glycine which lacks a Cbeta, one would probably consider the Cbeta as part of the main chain rather than the side chain.  View2 looks down the Cbeta-Calpha bond, showing that the starting conformation is one of the three staggered positions of Chi1 (the first side-chain dihedral angle) expected from simple steric considerations around a carbon-carbon single bond.  (One can always return to the startup view by choosing View1.)  Try rotating Chi1 and Chi2.
   Choose "Next" on the KINEMAGES pulldown menu, to go to Kin. 2.

   *{Kinemage 2}* animates disulfide formation in an engineered mutant of T4 phage lysozyme.  Click repeatedly on the onscreen button labeled "ANIMATE" (or press the 'a' keyboard key) to change between the reduced form, with SH Cys, and the oxidized form, in which the Cys sulfurs are covalently bonded into a disulfide.  Sulfur atoms are shown as gold balls, and H atoms (only present in the reduced SH form) in brown.  Often there is essentially no backbone movement when a disulfide forms, but in this case two separate domains of the T4 lysozyme structure hinge to come somewhat closer together when the SS bond forms; choose View2 to see this motion.  View3 is a closeup of the SS bridge, which is in the righthand hook conformation, one of the two commonest conformations for disulfides;  the other common one is the lefthand spiral.  For the LH spiral the 3 dihedral angles across the SS are -, -, - while for the RH hook they are +, +, - (the handedness is named after the central dihedral around the S to S bond).

   *{Kinemage 3}* shows the Calpha backbone of dihydrofolate reductase (DHFR), with each type of side chain on a separate button.  View1 shows the central beta sheet from the side.  View2 (choose on the Views pulldown menu) is an edge view, showing the twist of the beta sheet.  
    Click "Animate" to switch among the four groupings of side chains (use View2) and see how they differ in overall location.  The strongly hydrophobic residues Cys, Phe, Ile, Leu, Met, Val, Trp (in gold) predominantly pack against each other to form the inside core of the protein, while the permanent charges Asp, Glu, Lys, Arg (+ in skyblue and - in pink) are nearly always on the outside.  The neutral and polar groups (in cyan) are more evenly distributed, with a more modest preference for the outside.  Pro (green) is also usually outside, even though its side chain has no polar atoms, since it is so good at ending helices and turning corners.  Gly (labeled with a "G" at the Calpha) has 3 different sorts of roles:  it occurs  a) at corners or at ends of pieces of secondary structure (often with otherwise-disallowed conformational angles),  b) at especially tight contacts inside a protein, and  c) where flexibility of motion is needed.  [Don't forget to often drag slowly back and forth with the mouse, to rotate and see 3D depth in the structure.]
   Many amino acids have roles at particular positions in specific secondary structures.  Gly is by far the commonest amino acid at helix C-termini;  to see Gly 86 ending an alpha helix, click here: *{Kin 3, view 3, master= {Gly,Pro} on, master= {other} on, master= {Hphobics} off, master= {charges} off, master= {ca only} off, master= {ca+mc} on}*.  Ser 77 is the "N-cap" residue at the start of this same alpha helix.  The N-cap residue is defined as the one whose preceding peptide is out of the helix but whose following peptide is in the helix.  Ser, Thr, Asn, and Asp are all very common in this position, usually making an H-bond from the side-chain oxygen to a free backbone NH group in the first turn of the helix, as in this case (H-bond shown in purple).  Interestingly, Gln is the least preferred residue in the N-cap position (the extra methylene group in its side chain does not allow the side-chain oxygen to get into the correct geometry for the H-bond), which emphasizes that residues whose properties look superficially similar do not always play equivalent roles in protein structure.  Gln, on the other hand, is especially common in exposed positions in the middle of helices;  to see one in such a place, choose "Find" on the "Tools" pulldown menu, enter "gln" and "102", turn on pickcenter, and accept.  Zoom smaller and rotate the image, to see that the Gln is indeed exposed.  Pro prefers corners in the backbone, many of which are at one end of a piece of secondary structure.  To see Pro 25 at the beginning of a helix (at top) and 3 other Pro (bottom) at the ends of beta strands, click here: *{Kin 3 v=4, alloff m={Gly,Pro} on, m={ca+mc} on}*.
   Arg and Lys are another pair of similar residues with often-divergent roles.  Click here: *{Kin 3 v=5, alloff m={charges} on, m={Hphobics} on, m={ca+mc} on}* for a close-up of Arg 158:  the aliphatic part of its side chain makes hydrophobic contacts to the Trp 133 ring, while the positively charged guanidinium group at its end reaches over to interact electrostatically with the negative helix dipole at the C-terminus of a helix (see Chapter 2) and also H-bonds to one of the free backbone CO groups.  An Arg guanidinium can make as many as 5 planar H-bonds to oxygens and often does so, therefore tending to have a well-defined, tied-down position.  Lys, in contrast, makes H-bonds with its very freely rotatable NH3 group, which is often quite mobile in proteins and interacts well with bulk solvent.  Of the 7 Lys in DHFR, 2 of them were so mobile that only a few side-chain atoms could be located in the crystallographic structure:  use the Find tool to center on Lys 76, which is only shown out to its Cbeta.
   The main function of the large hydrophobic residues is to form hydrophobic cores;  however, the different types pack together in distinctive geometries and have different preferences for backbone conformation.  Click here: *{Kin 3 v=6, m={other} on, m={Hphobics} on, m={charges} off, m={ca only} on, m={ca+mc} off}* to see 4 aromatic side chains in a row (Y151, F153, & Y111 on the beta sheet and W30 from a helix), some interacting with their rings perpendicular (the more common arrangement) and one pair with stacked rings.  Click here: *{Kin 3 v=7, m={Hphobics} on, m={Gly,Pro} on, m={other} off, m={ca only} on, m={ca+mc} off}* to see a set of 8 Ile and Val on both sides of the beta sheet.   Of the aliphatic side chains, the ones with branched Cbetas (Ile, Val) prefer beta sheet, while Leu and Met prefer alpha helices.
   Individual residue types can be toggled on one at a time in this kinemage - try that, back in View1.  If all amino acids were equally represented in DHFR, there would be approximately  159 residues/20 = 8  of each.  Amino acids that occur much more often than that in DHFR include Asp (14), Ala (13), and Ile (12).  Amino acids with very few examples in DHFR are Cys (only 2), Gln (4), and Tyr (4).
   
   *{Kinemage 4}* shows 27 superimposed examples of leucine side chains from 11 protein structures at 0.9 to 1.2A resolution (the button for each example gives its 4-character PDB code and residue number).  Only a few combinations of side-chain "Chi" dihedral angles occur in these very accurate structures;  such clusters of preferred conformations are known as "rotamers".  All of them have one of the three possible staggered values for both Chi1 and Chi2 (near -60,  near 180 or trans, or near +60 degrees).  Leu is surprisingly strongly constrained, with over 90% in one of just two rotamers:  either -60,trans (examples shown in gold) or trans,+60 (in cyan).  To understand better where the constraints might come from, turn off the minor rotamers (in pink) and turn on "H".  

   *{Kinemage 5}* shows in three dimensions the di-iron center in ribonucleotide reductase, which produces a catalytically-important free radical on the neighboring tyrosine (upper left).  Each Fe has 6 ligands arranged octahedrally, including the bridging oxygen ion, a bridging Glu, waters, and other carboxyl O's and histidine N's (marked with color-coded balls).  To see the local environment of these side chains within the mostly-helical protein subunit, choose View2 and turn on "Calphas".

   *{Kinemage 6}* uses a short segment from flavodoxin, for practice with dihedral angles, the "measure" tool, and amino-acid handedness.
   The startup view shows just 4 backbone atoms and the bonds between them - this is the minimum for defining a single dihedral angle.  Imagine it as a mechanical linkage with stiff bonds and rigid angles of about 120 degrees connecting each pair of bonds, but with something like a rotating sleeve that allows rotation around the central bond.  To see this rotation, click and hold down the mouse in the horizontal scrollbar at right of the screen (on the arrow for slow motion, and on the scrollbar just inside the arrow for rapid motion); then click and hold at the opposite end to rotate back.  Choose View2 to look down the central bond (move the image back and forth a bit to see both ends of that bond) and rotate the dihedral angle again.  This is a "phi" conformational angle, since it is rotation around the N-Calpha bond.  Watch the numerical value of phi change as you rotate, and see what the geometry looks like near 180 degrees and near 0 degrees;  which one is most extended?
     Turn on "measures" under the "Tools" pulldown menu;  the measure function reports the geometry of 4 successive atoms picked, including angles and dihedrals.  Choose View1 again.  Click on the bottom C atom, then on the 'N' atom (the "dist=" part will give the distance between those last 2 atoms picked), then on the 'Calpha' atom (now "angle=" will give the in-plane angle defined by the last 3 atoms picked), and finally on the 'C' atom (now "dhdrl=" will give the dihedral angle defined by all 4 atoms).  Turn the "measure" button on the righthand panel off and then on again (to restart the white lines), and then click on the 4 atoms in the opposite order to verify that the dihedral angle is the same when measured from either direction.
     Now press the "m" key on the keyboard to get rid of the white measure lines, and click here: *{Kin 6 v=3, m={flavodoxin} on, m={dihedral} off}* to put up a short portion of flavodoxin, including some alpha helix, some extended strand, and the connection between them.  Practice identifying backbone atom types N, Calpha, C and O by their geometry and relationships (first with the "side ch" button turned on, and then with it turned off).  The biggest clues are that the CO (or "carbonyl") sticks out, and that each entire peptide (the group of 5 atoms from one Calpha to the next) lies in one plane.  Practice telling N-to-C-terminal polypeptide chain direction from the fact that the peptide N atom precedes the Calpha, while the CO follows it.  Check yourself by clicking on an atom to get its atom name (just "ca" for the Calpha), residue name, and residue number on the information line at the bottom of the screen.  The backbone atom type at which the chain turns the most definite corner in 3 dimensions is the Calpha, which is the join between two successive planar peptides.  Click on atoms to find the residue numbers for the start and end of this entire segment of structure.  Now click on successive Calphas along the chain, and notice the distance between each Calpha pair:  to within about 0.1 Angstrom, it is always 3.8A.
     Choose View4 for a closeup of the extended, or beta-strand, part of the structure.  Turn "measures" back on, and starting at the first N (at the very beginning of the chain), click on the first 4 atoms in order along the backbone:  N, Calpha, C, and N (but not the O, which sticks out from the continuous line);  the dihedral angle displayed after that 4th atom-click is a psi angle (rotation around the Calpha-C bond) for Trp 6, and should read 132.9.  Then click on the next atom in order (the next Calpha) to get the near-180 omega dihedral angle around the 6-7 peptide bond:  what is its actual value?  Then click on the next atom in order (a C) to get the phi angle for Ser 7.  [Notice that at each step the white lines produced by the measures function show you which 4 atoms define the currently-displayed dihedral angle.  To measure the dihedral around a given bond, you must start one atom BEFORE that bond and finish one atom AFTER the bond.]
     Choose View5 for a closeup of the helical part.  By clicking your way along the backbone (starting at the C atom of residue Gly 10), measure the phi and psi angles of the fully-helical residues 11 to 13.  They should be close to -60, -40, and in between each phi,psi pair you should see a near-180 omega angle.
     Choose View6, to concentrate on the connection between the strand and helix (residues Gly 8, Thr 9, and Gly 10).  Because they are not fully in any piece of secondary-structure, their conformations are more variable.  Measure their phi,psi angles, looking for one with a positive phi value;  which residue is it?  what is that phi value?  Gly is uniquely able to adopt such conformations, because it has only an H in place of a Cbeta atom;  to see why that is true in this particular case, let's construct a hypothetical Cbeta onto this Gly.  First, with measures on, pick the N, C, Calpha, and Cbeta atoms of Thr 9, in that zigzag order, to define normal Cbeta geometry.  Now choose "draw new" under the "Edit" menu and turn on the new "construct4" button.  Click on the N, C, and then Calpha of the Gly you found with positive phi (Gly 10), and accept the "last measures" default in the resulting dialog box.  The construct-line tool draws a Cbeta for the Gly with the same geometry as the reference one you measured for Thr 9.  That hypothetical Cbeta is just 2.3 A away from another atom (an impossibly close bump distance):  which atom is too close?
     Click the "eraselast" button to get rid of the new Cbeta, and we will now make what would be the Cbeta of a D-amino acid.  Click on the N, C, and Calpha of the Gly again, but this time in the construct dialog-box change the 125 dihedral value to -125 and then accept.  You now have a D-Ala residue at position 10;  turn the "construct" button back off, and press the 'm' key to get rid of the measure lines.  Rotate to look at the D-Ala from its Calpha H direction (the 4th, now-empty, tetrahedral direction from the Calpha);  the Calpha should hump slightly toward you.  If you have trouble identifying that direction, choose View7.  From there, turn on the "corncrib, D" button for labels, and try the "corn crib" test for amino-acid handedness:  the 3 branches leaving the Calpha atom should read CO, then R ("r group" of the side chain, in this case your new green Cbeta), and then N around in a clockwise direction for a normal biological L-amino acid, but counter-clockwise for a D-amino acid such as this one you just made.  For comparison, try the same thing for the normal L-Thr at position 9:  center on its Calpha (turn "pickcenter" on, click that Calpha, and turn pickcenter back off), rotate to look from its H direction, and read off the CO, R, N branches, this time clockwise.  If it doesn't seem obvious at first, choose View8 and turn on the "corncrib, L" button for labels.  Practice identifying both L and D forms, until you can do it without the help of preset views and labels.  Remember that amino-acid handedness has strong effects on larger-scale structures:  if we were made of D-amino acids, our alpha helices would be lefthanded, our beta sheets would twist the other way, and our enzymes would be specific for molecules of the opposite chirality.

    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. 1.2, 1.5, 1.6, 1.8)
Polypeptide fragment with rotatable Phi, Psi, and Chi angles.  Main chain is white, Calpha-Cbeta bonds are seagreen, the Phe side chain is cyan, and H atoms are brown.  N and O atoms are marked in blue and red.  Angles can be rotated using the sliders in the righthand panel.
@zoom 1.00
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@center 27.732 14.188 2.696
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-0.531301 -0.647320 -0.546530 -0.363856 0.756940 -0.542817 0.765067 -0.089540 -0.637697
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@2zoom 1.00
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@2center 27.732 14.188 2.696
@2matrix
-0.912591 -0.121955 -0.390261 -0.226881 0.945094 0.235203 0.340151 0.303190 -0.890155
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-0.326706 -0.681913 -0.654413 -0.196149 0.726254 -0.658848 0.924548 -0.086886 -0.371031
@master {H}
@master {side chain}
@master {atom labels}
@master {angle label}
@master {spheres}
@group {to n-2} dominant
@subgroup {mainchain}
@dotlist {PHI} color= yellowtint off 1bondrot -144.0 
{ca phe 45}27.732 14.188 2.696
{n phe 45}28.153 12.815 2.580
@balllist {mc O} color= red radius= 0.140
{o asn 43}29.509 8.713 0.383
@balllist {mc N} color= blue radius= 0.155
{n asn 44}30.046 10.861 0.676
@vectorlist {mc} color= yellowtint
{ca asn 43}P 30.606 9.993 -1.413
{c asn 43}29.969 9.793 -0.018
{o asn 43}29.509 8.713 0.383
{c asn 43}P 29.969 9.793 -0.018
{n asn 44}30.046 10.861 0.676
@subgroup {spheres} master= {spheres} off
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{n asn 44}30.046 10.861 0.676
@spherelist {mc CA} color= sea radius= 1.750
{ca asn 43}30.606 9.993 -1.413
@spherelist {mc CO} color= sea radius= 1.650
{c asn 43}29.969 9.793 -0.018
@group {Ala  n-1} dominant
@subgroup {mainchain}
@balllist {mc N} color= blue radius= 0.155
{n ala 44}30.046 10.861 0.676
{n phe 45}28.153 12.815 2.580
@balllist {mc O} color= red radius= 0.140
{o ala 44}30.342 13.278 2.230
@vectorlist {mc} color= yellowtint
{n ala 44}P 30.046 10.861 0.676
{ca ala 44}29.640 11.000 2.115
{c ala 44}29.416 12.491 2.307
{o ala 44}30.342 13.278 2.230
{c ala 44}P 29.416 12.491 2.307
{n phe 45}28.153 12.815 2.580
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{ O n-1}30.456 13.384 2.305
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@vectorlist {H} color= brown
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{d ala 44}30.463 11.746 0.471
{ca ala 44}P 29.640 11.000 2.115
{ha ala 44}28.805 10.404 2.232
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{d ala 44}30.463 11.746 0.471
@spherelist {mc Ha} color= gray master= {spheres} off radius= 1.170
{ha ala 44}28.805 10.404 2.232
@subgroup {sc} master= {side chain}
@vectorlist {ca-cb} color= sea
{ca ala 44}P 29.640 11.000 2.115
{cb ala 44}30.713 10.365 2.984
@subgroup {sc H} master= {H} master= {side chain}
@vectorlist {sc H} color= brown
{cb ala 44}P 30.713 10.365 2.984
{hb1 ala 44}31.586 10.827 2.831
{cb ala 44}P 30.713 10.365 2.984
{hb2 ala 44}30.805 9.397 2.749
{cb ala 44}P 30.713 10.365 2.984
{hb3 ala 44}30.458 10.449 3.947
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{hb1 ala 44}31.586 10.827 2.831
{hb2 ala 44}30.805 9.397 2.749
{hb3 ala 44}30.458 10.449 3.947
@subgroup {spheres} master= {spheres} off
@spherelist {mc N} color= blue radius= 1.550
{n ala 44}30.046 10.861 0.676
{n phe 45}28.153 12.815 2.580
@spherelist {mc CA} color= sea radius= 1.750
{ca ala 44}29.640 11.000 2.115
@spherelist {mc CO} color= sea radius= 1.650
{c ala 44}29.416 12.491 2.307
@spherelist {mc O} color= red radius= 1.400
{o ala 44}30.342 13.278 2.230
@spherelist {CB} color= sea master= {side chain} radius= 1.750
{cb ala 44}30.713 10.365 2.984
@group {Phe  n} dominant
@subgroup {mainchain}
@balllist {mc N} color= blue radius= 0.155
{n phe 45} <ball before h>28.153 12.815 2.580
@vectorlist {mc n-H} color= brown master= {H}
{n phe 45}P 28.153 12.815 2.580
{h phe 45}27.393 12.141 2.579
@labellist {mc H} color= yellowtint master= {atom labels} off
{ H}27.393 12.141 2.579
@spherelist {mc H} color= gray master= {H} master= {spheres} off radius= 1.000
{h phe 45}27.393 12.141 2.579
@subgroup {dummy end PHI}
@dotlist {PHIend} color= white off nobutton 0bondrot 0.0
{ca phe 45}27.732 14.188 2.696
{n phe 45}28.153 12.815 2.580
@subgroup {mainchain}
@balllist {mc N} color= blue radius= 0.155
{n phe 45}28.153 12.815 2.580
@balllist {mc N} color= green radius= 0.175
{ca phe 45}27.732 14.188 2.696
@vectorlist {mc} color= yellowtint
{n phe 45}P 28.153 12.815 2.580
{ca phe 45}27.732 14.188 2.696
{c phe 45}26.649 14.315 3.805
@labellist {atom labels} color= yellowtint master= {atom labels} off
{ N} <n phe 45>28.253 12.915 2.680
{ Ca} <ca phe 45>27.832 14.288 2.796
{ C} <c phe 45>26.749 14.415 3.905
@labellist {angle labels} color= pinktint master= {angle label}
{   PHI}27.943 13.501 2.638
{   PSI}27.330 14.240 3.110
@labellist {atom labels} color= yellowtint master= {atom labels} off
{ Ha}28.527 14.889 2.741
@subgroup {mc H} master= {H}
@vectorlist {mc n-H} color= brown
{ca phe 45}P 27.732 14.188 2.696
{ha phe 45}28.527 14.889 2.741
@spherelist {mc HA} color= gray master= {spheres} off radius= 1.170
{ha phe 45}28.527 14.889 2.741
@subgroup {ca-cb} master= {side chain}
@labellist {atom labels} color= yellowtint master= {atom labels} off
{ Cb}27.054 14.595 1.345
@vectorlist {CHI1 ca-cb} color= sea 2bondrot -69.0 
{ca phe 45}P 27.732 14.188 2.696
{cb phe 45}27.054 14.595 1.345
@labellist {angle labels} color= cyan master= {angle label}
{  Chi 1}27.393 14.392 2.021
@subgroup {sc H} master= {H} master= {side chain}
@vectorlist {sc H} color= brown
{cb phe 45}P 27.054 14.595 1.345
{1hb phe 45}26.492 13.665 1.226
{cb phe 45}P 27.054 14.595 1.345
{2hb phe 45}26.348 15.392 1.481
@spherelist {sc H} color= gray master= {spheres} off radius= 1.170
{1hb phe 45}26.492 13.665 1.226
{2hb phe 45}26.348 15.392 1.481
@subgroup {CHI2} master= {side chain}
@labellist {angle labels} color= cyan master= {angle label}
{ Chi 2}27.514 14.645 0.763
@vectorlist {CHI2 cb-cg} color= cyan 3bondrot 91.0 
{cb phe 45}P 27.054 14.595 1.345
{cg phe 45}27.975 14.695 0.181
@vectorlist {sc} color= cyan
{cg phe 45}P 27.975 14.695 0.181
{cd1 phe 45}28.219 13.614 -0.648
{cg phe 45}P 27.975 14.695 0.181
{cd2 phe 45}28.650 15.891 0.032
{cd1 phe 45}P 28.219 13.614 -0.648
{ce1 phe 45}29.102 13.713 -1.710
{cd2 phe 45}P 28.650 15.891 0.032
{ce2 phe 45}29.563 16.015 -1.036
{ce1 phe 45}P 29.102 13.713 -1.710
{cz phe 45}29.757 14.910 -1.867
{ce2 phe 45}P 29.563 16.015 -1.036
{cz phe 45}29.757 14.910 -1.867
@subgroup {sc H} master= {H} master= {side chain}
@vectorlist {sc H} color= brown
{cd1 phe 45}P 28.219 13.614 -0.648
{hd1 phe 45}27.722 12.729 -0.457
{cd2 phe 45}P 28.650 15.891 0.032
{hd2 phe 45}28.436 16.737 0.652
{ce1 phe 45}P 29.102 13.713 -1.710
{he1 phe 45}29.314 12.919 -2.362
{ce2 phe 45}P 29.563 16.015 -1.036
{he2 phe 45}30.022 16.897 -1.249
{cz phe 45}P 29.757 14.910 -1.867
{hz phe 45}30.422 14.994 -2.698
@spherelist {sc H} color= gray master= {spheres} off radius= 1.170
{hd1 phe 45}27.722 12.729 -0.457
{hd2 phe 45}28.436 16.737 0.652
{he1 phe 45}29.314 12.919 -2.362
{he2 phe 45}30.022 16.897 -1.249
{hz phe 45}30.422 14.994 -2.698
@subgroup {spheres} master= {side chain}
@spherelist {sc C} color= sea master= {spheres} off radius= 1.750
{cb phe 45}27.054 14.595 1.345
{cg phe 45}27.975 14.695 0.181
{cd1 phe 45}28.219 13.614 -0.648
{cd2 phe 45}28.650 15.891 0.032
{ce1 phe 45}29.102 13.713 -1.710
{ce2 phe 45}29.563 16.015 -1.036
{cz phe 45}29.757 14.910 -1.867
@dotlist {CHI2 end} color= cyan off nobutton 0bondrot 0.0
{cb phe 45}27.054 14.595 1.345
{cg phe 45}27.916 14.462 0.140
@subgroup {spheres} master= {spheres} off
@spherelist {mc N} color= blue radius= 1.550
{n phe 45}28.153 12.815 2.580
@spherelist {mc CA} color= sea radius= 1.750
{ca phe 45}27.732 14.188 2.696
@subgroup {mainchain}
@vectorlist {PSI ca-c} color= yellowtint 4bondrot 153.0 
{ca phe 45}P 27.732 14.188 2.696
{c phe 45}26.649 14.315 3.805
@labellist {atom labels} color= yellowtint master= {atom labels} off
{ O}25.953 13.520 4.118
@balllist {mc O} color= red radius= 0.140
{o phe 45}25.853 13.421 4.017
@balllist {mc N} color= blue radius= 0.155
{n ala 46}26.658 15.521 4.330
@vectorlist {mc} color= yellowtint
{c phe 45}P 26.649 14.315 3.805
{o phe 45}25.853 13.421 4.017
{c phe 45}P 26.649 14.315 3.805
{n ala 46}26.658 15.521 4.330
@spherelist {mc O} color= red master= {spheres} off radius= 1.400
{o phe 45}25.853 13.421 4.017
@spherelist {mc C} color= sea master= {spheres} off radius= 1.650
{c phe 45}26.649 14.315 3.805
@group {Ala  n+1} dominant
@subgroup {mainchain}
@balllist {mc N} color= blue radius= 0.155
{n ala 46}26.658 15.521 4.330
{n ser 47}24.346 16.743 3.630
@balllist {mc O} color= red radius= 0.140
{o ala 46}23.392 16.231 5.655
@vectorlist {mc} color= yellowtint
{n ala 46}P 26.658 15.521 4.330
{ca ala 46}25.675 15.808 5.404
{c ala 46}24.367 16.296 4.882
{o ala 46}23.392 16.231 5.655
{c ala 46}P 24.367 16.296 4.882
{n ser 47}24.346 16.743 3.630
@labellist {angle labels} color= pinktint master= {angle label}
{   Omega}26.652 14.769 4.002
@vectorlist {H} color= brown master= {H}
{n ala 46}P 26.658 15.521 4.330
{d ala 46}27.351 16.217 4.054
{ca ala 46}P 25.675 15.808 5.404
{ha ala 46}25.459 14.848 5.823
@labellist {atom labels} color= yellowtint master= {atom labels} off
{ H n+1}27.351 16.217 4.054
@subgroup {mc H} master= {H}
@spherelist {mc H} color= gray master= {spheres} off radius= 1.000
{d ala 46}27.351 16.217 4.054
@spherelist {mc H} color= gray master= {spheres} off radius= 1.170
{ha ala 46}25.459 14.848 5.823
@subgroup {sidechain} master= {side chain}
@vectorlist {ca-cb} color= sea
{ca ala 46}P 25.675 15.808 5.404
{cb ala 46}26.196 16.712 6.521
@vectorlist {H} color= brown master= {H}
{cb ala 46}P 26.196 16.712 6.521
{hb1 ala 46}26.470 17.594 6.138
{cb ala 46}P 26.196 16.712 6.521
{hb2 ala 46}26.985 16.282 6.959
{cb ala 46}P 26.196 16.712 6.521
{hb3 ala 46}25.476 16.855 7.200
@spherelist {sc H} color= gray master= {spheres} master= {H} off radius= 1.170
{hb1 ala 46}26.470 17.594 6.138
{hb2 ala 46}26.985 16.282 6.959
{hb3 ala 46}25.476 16.855 7.200
@subgroup {spheres} master= {spheres} off
@spherelist {mc N} color= blue radius= 1.550
{n ala 46}26.658 15.521 4.330
{n ser 47}24.346 16.743 3.630
@spherelist {mc O} color= red radius= 1.400
{o ala 46}23.392 16.231 5.655
@spherelist {mc CA} color= sea radius= 1.750
{ca ala 46}25.675 15.808 5.404
@spherelist {mc CO} color= sea radius= 1.650
{c ala 46}24.367 16.296 4.882
@spherelist {CB} color= sea master= {side chain} radius= 1.750
{cb ala 46}26.196 16.712 6.521
@group {to n+2} dominant
@subgroup {mainchain}
@balllist {mc N} color= blue radius= 0.155
{n ser 47}24.346 16.743 3.630
@vectorlist {mc} color= yellowtint
{n ser 47}P 24.346 16.743 3.630
{ca ser 47}23.079 17.207 3.070
@subgroup {mc H} master= {H}
@vectorlist {mc H} color= brown
{n ser 47}P 24.346 16.743 3.630
{d ser 47}25.189 16.759 3.061
@spherelist {mc H} color= gray master= {spheres} off radius= 1.000
{d ser 47}25.189 16.759 3.061
@subgroup {spheres} master= {spheres} off
@spherelist {mc N} color= blue radius= 1.550
{n ser 47}24.346 16.743 3.630
@spherelist {mc CA} color= sea radius= 1.750
{ca ser 47}23.079 17.207 3.070
@kinemage 2
@caption
(B&T Fig. 1.4)
Disulfide formation in a T4 phage lysozyme mutant - click "ANIMATE" to compare the reduced SH form (greentint Calphas, yellow Cys, brown H) with the oxidized SS form (white Calphas); Cys sulfurs are gold balls for both.  
@onewidth
@viewid {closeup}
@zoom 2.65
@zslab 149
@ztran 0
@center 41.369 20.945 2.600
@matrix
0.687765 0.148423 -0.710597 -0.693727 0.422715 -0.583143 0.213826 0.894026 0.393694
@2viewid {overview}
@2zoom 1.12
@2zslab 150
@2center 36.586 14.028 10.367
@2matrix
-0.273767 0.177103 0.945350 0.690088 0.720820 0.064805 -0.669948 0.670115 -0.319555
@3viewid {SS conf}
@3zoom 4.41
@3zslab 159
@3ztran 0
@3center 38.653 21.447 3.398
@3matrix
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@master {labels}
@group {T4lys, SH} animate
@subgroup {Calphas} dominant
@vectorlist {Calpha} color= greentint
{met 1}P 43.737 -1.697 9.013
{asn 2}40.484 -0.783 10.740
{ile 3}38.380 2.387 11.176
{phe 4}40.548 3.647 14.065
{glu 5}43.860 3.385 12.222
{met 6}42.158 4.808 9.148
{leu 7}40.874 7.934 10.853
{arg 8}44.106 8.355 12.783
{ile 9}45.848 8.600 9.380
{asp 10}43.356 11.125 7.974
{glu 11}43.040 13.430 10.950
{gly 12}46.414 13.150 12.708
{leu 13}46.933 13.740 16.462
{arg 14}47.490 17.090 18.105
{leu 15}47.607 17.564 21.846
{lys 16}47.044 21.372 21.916
{ile 17}44.013 23.303 20.480
{tyr 18}44.470 23.947 16.780
{lys 19}42.444 25.167 13.850
{asp 20}41.108 22.728 11.285
{cys 21}41.198 23.190 7.483
{"}41.198 23.190 7.483
{glu 22}37.975 25.256 7.865
{gly 23}39.434 27.406 10.507
{tyr 24}37.697 25.803 13.460
{tyr 25}38.998 24.990 16.927
{thr 26}39.817 21.280 17.193
{ile 27}41.986 19.090 19.450
{gly 28}43.198 15.428 19.446
{ile 29}42.102 13.167 16.633
{gly 30}39.790 15.500 14.600
{his 31}37.628 16.340 17.597
{leu 32}35.810 19.562 16.757
{leu 33}35.390 21.773 19.723
{thr 34}33.460 24.802 18.430
{lys 35}32.592 26.690 15.333
{ser 36}32.990 29.870 17.362
{pro 37}35.817 32.300 16.585
{ser 38}36.614 32.523 20.323
{leu 39}39.583 30.680 21.798
{asn 40}37.834 31.033 25.090
{ala 41}34.730 29.400 23.946
{ala 42}37.033 26.545 22.695
{lys 43}38.852 26.210 25.980
{ser 44}35.476 26.127 27.745
{glu 45}34.162 23.310 25.534
{leu 46}37.475 21.484 25.990
{asp 47}37.372 21.557 29.744
{lys 48}33.727 20.520 29.726
{ala 49}34.535 17.610 27.400
{ile 50}37.543 16.353 29.575
{gly 51}36.277 17.024 33.058
{arg 52}39.190 19.164 34.087
{asn 53}40.968 22.532 33.753
{thr 54}42.985 21.882 30.746
{asn 55}44.410 25.117 29.736
{gly 56}44.166 23.967 26.040
{val 57}46.362 20.980 26.430
{ile 58}45.344 17.308 26.898
{thr 59}47.280 14.050 27.205
{lys 60}47.452 11.128 24.675
{asp 61}44.972 9.046 26.680
{glu 62}42.447 11.897 26.862
{ala 63}42.790 12.330 23.097
{glu 64}42.166 8.625 22.620
{lys 65}39.230 8.783 24.845
{leu 66}37.583 11.593 22.858
{phe 67}38.380 9.510 19.750
{asn 68}36.668 6.370 21.058
{gln 69}33.500 8.407 21.795
{asp 70}33.453 10.100 18.447
{val 71}33.862 6.853 16.535
{asp 72}31.118 5.252 18.650
{ala 73}28.860 8.252 18.090
{ala 74}29.475 8.232 14.293
{val 75}28.420 4.522 14.042
{arg 76}25.277 5.167 16.295
{gly 77}24.390 8.160 14.194
{ile 78}24.472 5.974 10.992
{leu 79}22.330 3.338 12.634
{arg 80}19.719 5.827 13.727
{asn 81}19.528 7.620 10.416
{ala 82}16.802 6.420 8.020
{lys 83}18.798 7.257 4.930
{leu 84}22.097 6.002 6.154
{lys 85}21.243 2.760 7.833
{pro 86}20.030 0.937 4.739
{val 87}23.223 1.904 2.926
{tyr 88}25.553 0.745 5.660
{asp 89}23.632 -2.528 6.090
{ser 90}24.130 -3.180 2.383
{leu 91}27.880 -2.750 2.408
{asp 92}30.907 -5.003 3.087
{ala 93}33.253 -4.340 6.080
{val 94}35.770 -2.155 4.250
{arg 95}33.228 0.078 2.602
{arg 96}31.396 0.448 5.926
{ala 97}34.629 1.916 7.313
{ala 98}34.583 4.475 4.505
{leu 99}31.012 5.630 5.270
{ile 100}31.984 5.887 8.945
{asn 101}34.880 8.143 7.940
{met 102}32.638 10.508 5.980
{val 103}30.150 10.654 8.948
{phe 104}32.918 11.342 11.453
{gln 105}34.195 14.204 9.326
{met 106}31.062 15.810 8.102
{gly 107}28.270 14.652 10.310
{glu 108}25.178 12.590 9.645
{thr 109}23.202 15.410 8.145
{gly 110}26.020 16.151 5.815
{val 111}26.485 12.624 4.518
{ala 112}22.710 12.080 4.250
{gly 113}22.822 15.015 1.838
{phe 114}24.672 12.900 -0.728
{thr 115}21.448 11.274 -2.073
{asn 116}22.665 10.206 -5.496
{ser 117}25.963 8.704 -4.265
{leu 118}24.105 6.864 -1.470
{arg 119}21.797 5.266 -3.973
{met 120}24.724 4.250 -6.200
{leu 121}26.604 2.704 -3.286
{gln 122}23.508 0.774 -2.305
{gln 123}23.273 -0.558 -5.840
{lys 124}26.982 -1.487 -5.900
{arg 125}27.826 0.783 -8.885
{trp 126}31.294 1.570 -7.513
{asp 127}32.670 3.410 -10.427
{glu 128}29.560 5.538 -10.773
{ala 129}29.454 6.446 -7.050
{ala 130}33.158 7.442 -7.110
{val 131}32.590 9.882 -9.977
{asn 132}29.507 11.390 -8.242
{leu 133}31.152 11.697 -4.830
{ala 134}33.973 13.803 -6.383
{lys 135}31.497 16.425 -7.507
{ser 136}31.323 18.047 -4.160
{arg 137}32.697 20.833 -2.090
{trp 138}34.168 18.110 0.194
{tyr 139}36.328 16.714 -2.580
{asn 140}37.222 20.155 -3.887
{gln 141}38.325 21.360 -0.463
{cys 142}40.150 18.173 0.743
{"}40.150 18.173 0.743
{pro 143}41.210 16.412 -2.390
{asn 144}43.840 14.031 -0.833
{arg 145}41.674 12.659 1.942
{ala 146}38.582 12.573 -0.327
{lys 147}40.474 10.456 -3.028
{arg 148}41.514 8.110 -0.247
{val 149}37.946 7.623 0.902
{ile 150}36.652 7.492 -2.630
{thr 151}39.200 4.820 -3.543
{thr 152}38.110 2.782 -0.600
{phe 153}34.445 2.820 -1.862
{arg 154}35.610 2.027 -5.408
{thr 155}37.830 -0.938 -4.617
{gly 156}36.600 -2.203 -1.356
{thr 157}40.234 -2.610 -0.186
{trp 158}42.620 -0.583 2.062
{asp 159}45.064 0.108 -0.697
{ala 160}44.820 3.892 -0.503
{tyr 161}45.902 3.664 3.020
{lys 162}48.800 1.416 2.463
@subgroup {cysH} dominant
@balllist {S} color= gold radius= 0.300
{sg cys 21}39.590 21.284 6.555
{sg cys 142}38.646 18.270 3.085
@vectorlist {cys} color= yellow
{cys 21}P 41.198 23.190 7.483
{cb cys 21}41.087 22.210 6.318
{sg cys 21}39.590 21.284 6.555
{cys 142}P 40.150 18.173 0.743
{cb cys 142}39.478 17.306 1.830
{sg cys 142}38.646 18.270 3.085
@vectorlist {H} color= brown
{sg cys 21}P 39.590 21.284 6.555
{h cys 21}39.469 20.562 5.734
{sg cys 142}P 38.646 18.270 3.085
{h cys 142}39.372 18.927 3.587
@labellist {cys} color= gray master= {labels}
{  cys SH}38.646 18.270 3.085
{"}39.590 21.284 6.555
@group {T4lys, SS} animate
@subgroup {Calphas} dominant
@vectorlist {Cterm sup} color= white
{met 1}P 43.684 -1.962 8.905
{asn 2}40.514 -0.955 10.730
{ile 3}38.454 2.226 11.120
{phe 4}40.603 3.730 13.926
{glu 5}43.892 3.288 11.986
{met 6}42.270 4.673 8.855
{leu 7}41.012 7.797 10.610
{arg 8}44.334 8.326 12.455
{ile 9}45.924 8.355 9.003
{asp 10}43.340 10.777 7.540
{glu 11}43.213 13.322 10.342
{gly 12}46.547 13.047 12.092
{leu 13}47.340 13.802 15.837
{arg 14}47.667 17.442 17.080
{leu 15}47.815 18.326 20.722
{lys 16}47.176 22.097 20.218
{ile 17}44.098 23.856 18.800
{tyr 18}44.560 24.240 14.985
{lys 19}42.260 24.882 11.992
{asp 20}40.964 22.147 9.570
{cys 21}40.560 22.408 5.526
{glu 22}37.673 24.660 6.368
{gly 23}39.414 26.940 8.856
{tyr 24}37.290 25.378 11.746
{tyr 25}38.958 25.044 15.134
{thr 26}39.940 21.412 15.890
{ile 27}42.052 19.396 18.294
{gly 28}43.430 15.735 18.675
{ile 29}42.402 13.303 15.958
{gly 30}39.982 15.457 14.042
{his 31}37.826 16.570 16.963
{leu 32}35.758 19.620 15.734
{leu 33}35.598 22.175 18.532
{thr 34}33.395 24.868 16.970
{lys 35}32.513 26.830 13.835
{ser 36}32.864 30.228 15.550
{pro 37}35.888 32.300 14.440
{ser 38}36.410 32.808 18.075
{leu 39}39.392 31.150 19.537
{asn 40}38.115 31.922 22.904
{ala 41}34.980 30.180 22.116
{ala 42}37.117 27.120 21.093
{lys 43}39.130 27.076 24.184
{ser 44}35.945 27.185 26.143
{glu 45}34.513 24.206 24.266
{leu 46}37.773 22.332 24.818
{asp 47}37.736 22.746 28.662
{lys 48}34.105 21.625 28.710
{ala 49}34.892 18.500 26.580
{ile 50}37.940 17.646 28.700
{gly 51}36.725 18.614 32.098
{arg 52}39.780 20.735 32.984
{asn 53}41.440 24.105 32.378
{thr 54}43.530 23.130 29.416
{asn 55}44.696 26.458 28.060
{gly 56}44.350 24.826 24.574
{val 57}46.763 21.980 25.070
{ile 58}45.875 18.302 25.636
{thr 59}47.670 15.064 26.216
{lys 60}47.760 12.130 23.950
{asp 61}45.516 10.042 26.226
{glu 62}42.998 12.910 26.228
{ala 63}43.076 12.902 22.450
{glu 64}42.417 9.184 22.430
{lys 65}39.470 9.444 24.753
{leu 66}37.896 12.062 22.480
{phe 67}38.600 9.928 19.374
{asn 68}36.960 6.820 20.922
{gln 69}33.877 8.920 21.762
{asp 70}33.722 10.330 18.260
{val 71}33.963 7.027 16.413
{asp 72}31.215 5.658 18.716
{ala 73}28.983 8.680 18.070
{ala 74}29.520 8.293 14.223
{val 75}28.586 4.544 14.140
{arg 76}25.445 5.166 16.305
{gly 77}24.537 8.067 14.157
{ile 78}24.557 5.878 11.074
{leu 79}22.454 3.084 12.692
{arg 80}19.730 5.598 13.848
{asn 81}19.514 7.344 10.608
{ala 82}16.780 6.306 8.200
{lys 83}18.618 7.203 5.143
{leu 84}22.070 6.008 6.277
{lys 85}21.250 2.654 7.893
{pro 86}19.964 0.850 4.834
{val 87}23.046 1.907 3.000
{tyr 88}25.367 0.684 5.727
{asp 89}23.490 -2.714 5.985
{ser 90}24.042 -3.330 2.360
{leu 91}27.783 -2.798 2.370
{asp 92}30.795 -5.090 2.934
{ala 93}33.176 -4.467 5.874
{val 94}35.720 -2.190 4.118
{arg 95}33.024 0.026 2.548
{arg 96}31.320 0.276 5.890
{ala 97}34.568 1.797 7.320
{ala 98}34.586 4.445 4.548
{leu 99}30.960 5.475 5.318
{ile 100}31.942 5.755 9.040
{asn 101}34.825 7.955 7.860
{met 102}32.558 10.310 5.960
{val 103}30.120 10.624 8.873
{phe 104}32.895 11.335 11.330
{gln 105}34.158 14.073 9.158
{met 106}30.933 15.772 8.030
{gly 107}28.233 14.520 10.306
{glu 108}24.974 12.514 9.848
{thr 109}23.155 15.334 8.258
{gly 110}25.832 16.250 5.814
{val 111}26.403 12.630 4.550
{ala 112}22.590 12.122 4.418
{gly 113}22.307 14.773 1.758
{phe 114}24.625 13.035 -0.760
{thr 115}21.304 11.375 -2.098
{asn 116}22.585 10.370 -5.438
{ser 117}25.856 8.793 -4.270
{leu 118}24.162 6.945 -1.440
{arg 119}21.778 5.434 -3.946
{met 120}24.622 4.340 -6.220
{leu 121}26.510 2.770 -3.353
{gln 122}23.360 0.864 -2.387
{gln 123}23.098 -0.416 -5.900
{lys 124}26.736 -1.450 -6.002
{arg 125}27.604 0.837 -8.780
{trp 126}31.182 1.530 -7.450
{asp 127}32.690 3.320 -10.365
{glu 128}29.755 5.667 -10.866
{ala 129}29.600 6.310 -7.150
{ala 130}33.330 7.292 -7.153
{val 131}32.782 9.844 -10.010
{asn 132}29.780 11.350 -8.195
{leu 133}31.445 11.702 -4.826
{ala 134}34.303 13.728 -6.536
{lys 135}31.854 16.466 -7.547
{ser 136}31.444 18.078 -4.232
{arg 137}32.710 20.902 -2.288
{trp 138}34.124 18.170 0.034
{tyr 139}36.596 16.943 -2.405
{asn 140}37.510 20.306 -4.055
{gln 141}38.290 21.753 -0.703
{cys 142}40.172 18.842 0.878
{pro 143}41.313 16.612 -1.998
{asn 144}43.865 14.173 -0.640
{arg 145}41.722 12.645 2.090
{ala 146}38.645 12.750 -0.040
{lys 147}40.678 10.780 -2.506
{arg 148}41.553 7.972 -0.214
{val 149}37.972 7.610 1.105
{ile 150}36.640 7.640 -2.520
{thr 151}39.140 4.967 -3.670
{thr 152}38.117 2.865 -0.738
{phe 153}34.458 2.974 -1.853
{arg 154}35.756 2.295 -5.444
{thr 155}37.806 -0.860 -4.882
{gly 156}36.612 -2.270 -1.555
{thr 157}40.270 -2.820 -0.342
{trp 158}42.637 -0.824 1.986
{asp 159}45.084 -0.130 -0.757
{ala 160}44.910 3.690 -0.606
{tyr 161}46.035 3.540 2.920
{lys 162}48.750 1.020 2.364
@subgroup {SS} dominant
@balllist {S} color= gold radius= 0.300
{sg cys 21}39.984 19.790 4.667
{sg cys 142}38.502 18.970 3.394
@vectorlist {SS} color= yellow
{cys 21}P 40.560 22.408 5.526
{cb cys 21}40.184 21.562 4.263
{sg cys 21}39.984 19.790 4.667
{sg cys 142}38.502 18.970 3.394
{cb cys 142}39.360 18.110 2.015
{cys 142}40.172 18.842 0.878
@labellist {cys} color= gray master= {labels}
{  cys SS}38.502 18.970 3.394
{"}39.984 19.790 4.667
@kinemage 3
@caption
 (Panel 1.1)
DHFR - all side chains, grouped by type, on Calpha backbone.  Click "Animate" to switch among side-chain groups, or turn them on or off individually.  (from PDB file 4DFR)
@onewidth
@zoom 1.00
@zslab 200
@ztran 0
@matrix
-0.801661 -0.422750 0.422637 0.480365 -0.034772 0.876379 -0.355794 0.905579 0.230950
@2viewid {sheet edge}
@2matrix
0.063628 -0.457313 0.887027 0.994965 -0.039894 -0.091939 0.077432 0.888411 0.452472
@3viewid {helix}
@3zoom 2.86
@3zslab 117
@3center 11.783 58.750 3.759
@3matrix
0.314160 -0.592290 0.741960 0.132570 -0.746500 -0.652050 0.940070 0.303210 -0.156000
@4viewid {Pro ends}
@4zoom 1.50
@4zslab 145
@4ztran 0
@4center 27.858 66.950 19.329
@4matrix
-0.796870 0.220480 -0.562490 -0.603280 -0.240420 0.760430 0.032430 0.945300 0.324590
@5viewid {Arg 158}
@5zoom 2.86
@5zslab 90
@5center 28.184 49.832 9.917
@5matrix
-0.280060 -0.959270 0.036990 -0.315800 0.055670 -0.947190 0.906550 -0.276950 -0.318530
@6viewid {arom-arom}
@6zoom 2.57
@6zslab 120
@6center 31.034 57.967 21.496
@6matrix
-0.971840 -0.141360 0.188530 0.206270 -0.123530 0.970670 -0.113920 0.982220 0.149210
@7viewid {8 V,I on beta}
@7zoom 2.57
@7zslab 90
@7center 16.359 56.707 15.943
@7matrix
-0.692300 -0.683800 0.230520 0.649870 -0.451930 0.611090 -0.313690 0.572860 0.757250
@master {Hphobics}
@master {charges}
@master {Gly,Pro}
@master {other}
@master {ca only}
@master {ca+mc}
@group {DHFR} dominant
@subgroup {} nobutton
@vectorlist {ca-ca} color= white master= {ca only}
{ca met a 1}P 25.127 58.554 4.958
{ca ile a 2}23.091 56.867 7.886
{ca ser a 3}24.643 56.810 11.306
{ca leu a 4}23.491 55.091 14.491
{ca ile a 5}24.107 56.528 17.919
{ca ala a 6}23.547 54.606 21.016
{ca ala a 7}24.545 54.348 24.709
{ca leu a 8}25.137 50.594 25.695
{ca ala a 9}25.505 49.052 29.100
{ca val a 10}27.663 45.815 29.564
{ca asp a 11}26.437 43.030 27.202
{ca arg a 12}25.118 45.556 24.885
{ca val a 13}21.851 46.081 26.982
{ca ile a 14}19.856 49.004 25.783
{ca gly a 15}16.742 50.699 27.048
{ca met a 16}13.302 49.181 26.401
{ca glu a 17}10.851 51.619 27.909
{ca asn a 18}11.825 52.838 31.476
{ca ala a 19}14.780 55.260 31.851
{ca met a 20}18.215 53.605 32.219
{ca pro a 21}19.739 53.533 35.640
{ca trp a 22}22.573 55.955 35.147
{ca asn a 23}23.328 59.652 35.257
{ca leu a 24}25.719 60.693 32.337
{ca pro a 25}P 25.430 64.229 31.469
{ca ala a 26}28.712 63.842 29.490
{ca asp a 27}26.964 61.331 27.239
{ca leu a 28}24.130 63.705 26.717
{ca ala a 29}26.614 66.425 25.636
{ca trp a 30}28.208 63.971 23.193
{ca phe a 31}24.741 63.196 21.958
{ca lys a 32}23.911 66.829 21.369
{ca arg a 33}27.299 67.677 19.729
{ca asn a 34}26.913 64.843 17.294
{ca thr a 35}23.161 65.222 16.419
{ca leu a 36}22.643 68.960 16.374
{ca asp a 37}21.846 70.389 12.954
{ca lys a 38}20.914 66.966 11.637
{ca pro a 39}P 17.758 65.037 11.181
{ca val a 40}17.106 62.437 13.895
{ca ile a 41}15.162 59.103 13.660
{ca met a 42}13.610 57.610 16.610
{ca gly a 43}10.944 55.058 17.618
{ca arg a 44}8.054 55.769 19.891
{ca his a 45}9.275 54.736 23.311
{ca thr a 46}12.436 56.915 22.568
{ca trp a 47}10.110 59.765 21.847
{ca glu a 48}8.394 59.571 25.113
{ca ser a 49}11.489 59.071 27.129
{ca ile a 50}12.794 62.494 25.628
{ca gly a 51}9.504 63.979 25.967
{ca arg a 52}9.779 66.942 23.672
{ca pro a 53}11.214 67.733 20.383
{ca leu a 54}15.050 68.032 20.266
{ca pro a 55}P 15.805 71.519 19.412
{ca gly a 56}17.968 72.343 16.426
{ca arg a 57}17.185 68.936 14.881
{ca lys a 58}14.566 67.661 12.571
{ca asn a 59}12.571 64.996 14.771
{ca ile a 60}11.280 62.017 12.763
{ca ile a 61}9.196 59.394 14.705
{ca leu a 62}8.940 55.963 13.042
{ca ser a 63}5.868 54.178 14.499
{ca aser a 64}2.759 52.265 13.425
{ca gln a 65}0.648 54.356 15.558
{ca pro a 66}-0.210 57.892 14.933
{ca gly a 67}0.760 61.460 15.205
{ca thr a 68}-0.084 62.792 18.647
{ca asp a 69}2.177 65.949 17.868
{ca asp a 70}2.419 68.613 15.271
{ca arg a 71}5.971 69.582 15.911
{ca val a 72}7.486 66.328 14.580
{ca thr a 73}7.322 64.238 11.505
{ca trp a 74}5.369 60.952 12.042
{ca val a 75}6.507 58.223 9.570
{ca lys a 76}5.174 54.606 9.166
{ca ser a 77}8.185 53.008 7.400
{ca gly a 86}P 16.029 65.255 2.611
{ca asp a 87}19.530 65.392 1.111
{ca val a 88}21.813 65.715 3.921
{ca pro a 89}P 24.969 64.286 4.458
{ca glu a 90}24.396 62.534 7.746
{ca ile a 91}21.226 60.968 9.099
{ca met a 92}21.277 60.104 12.880
{ca val a 93}19.194 57.141 14.065
{ca ile a 94}18.933 57.497 17.890
{ca gly a 95}17.031 54.445 18.743
{ca gly a 96}15.400 52.168 20.273
{ca gly a 97}16.094 48.511 19.493
{ca arg a 98}13.857 47.817 16.632
{ca val a 99}14.803 51.054 14.999
{ca tyr a 100}18.495 50.134 15.315
{ca glu a 101}17.754 46.654 13.793
{ca gln a 102}16.090 48.132 10.828
{ca phe a 103}18.812 50.715 10.048
{ca leu a 104}21.981 48.907 10.740
{ca lys a 106}P 22.070 50.400 5.870
{ca ala a 107}24.466 52.063 8.231
{ca gln a 108}27.840 53.420 7.672
{ca lys a 109}28.940 54.760 11.085
{ca leu a 110}28.446 53.888 14.734
{ca tyr a 111}28.744 56.439 17.551
{ca leu a 112}28.754 54.292 20.737
{ca thr a 113}28.959 55.099 24.290
{ca his a 114}30.077 51.918 26.121
{ca ile a 115}29.103 52.281 29.740
{ca asp a 116}30.371 50.247 32.734
{ca ala a 117}27.076 49.399 34.073
{ca glu a 118}25.468 46.000 34.676
{ca val a 119}21.813 46.485 33.963
{ca glu a 120}19.213 43.708 33.580
{ca gly a 121}17.581 43.788 30.160
{ca asp a 122}15.698 42.142 27.313
{ca thr a 123}16.919 44.450 24.635
{ca his a 124}20.327 44.620 23.282
{ca phe a 125}22.033 46.654 20.567
{ca pro a 126}22.037 44.531 17.338
{ca asp a 127}25.202 42.117 16.941
{ca tyr a 128}27.747 43.764 14.683
{ca glu a 129}30.944 42.020 13.859
{ca pro a 130}33.517 44.701 14.763
{ca asp a 131}35.605 43.070 11.954
{ca asp a 132}33.405 44.685 9.217
{ca trp a 133}33.983 48.059 10.916
{ca glu a 134}37.074 50.198 11.725
{ca ser a 135}37.540 52.088 15.139
{ca val a 136}38.332 55.607 14.116
{ca phe a 137}38.010 57.036 17.713
{ca ser a 138}38.034 55.640 21.207
{ca glu a 139}38.244 57.666 24.488
{ca phe a 140}37.591 56.504 27.990
{ca his a 141}36.458 58.401 30.836
{ca asp a 142}36.244 57.739 34.522
{ca ala a 143}32.991 58.288 36.567
{ca asp a 144}33.009 61.646 38.494
{ca ala a 145}30.809 63.939 40.605
{ca gln a 146}28.344 64.399 37.677
{ca asn a 147}28.782 61.073 35.853
{ca ser a 148}27.644 57.876 37.633
{ca his a 149}29.737 55.365 35.794
{ca aser a 150}32.832 54.962 33.573
{ca tyr a 151}32.310 55.317 29.873
{ca bser a 150}P 32.832 54.962 33.573
{ca tyr a 151}32.310 55.317 29.873
{ca cys a 152}33.899 54.970 26.563
{ca phe a 153}33.163 56.923 23.436
{ca lys a 154}33.676 55.099 20.133
{ca ile a 155}33.284 55.906 16.463
{ca leu a 156}33.270 52.992 14.006
{ca glu a 157}33.298 53.202 10.225
{ca arg a 158}31.849 50.465 8.062
{ca arg a 159}34.659 49.036 6.032
@vectorlist {extra ca} color= white master= {ca only}
{ca leu a 24}P 25.719 60.693 32.337
{ca pro a 25}25.430 64.229 31.469
{ca lys a 38}P 20.914 66.966 11.637
{ca pro a 39}17.758 65.037 11.181
{ca leu a 54}P 15.050 68.032 20.266
{ca pro a 55}15.805 71.519 19.412
{ca ser a 77}P 8.185 53.008 7.400
{ca val a 78}11.937 52.951 6.790
{ca asp a 79}11.634 54.445 3.479
{ca glu a 80}9.373 57.230 4.377
{ca ala a 81}11.783 58.159 7.305
{ca ile a 82}14.622 58.296 4.811
{ca ala a 83}12.752 60.629 2.479
{ca ala a 84}11.499 62.817 5.377
{ca cys a 85}15.102 63.664 5.863
{ca gly a 86}16.029 65.255 2.611
{ca val a 88}P 21.813 65.715 3.921
{ca pro a 89}24.969 64.286 4.458
{ca leu a 104}P 21.981 48.907 10.740
{ca pro a 105}22.503 47.034 7.510
{ca lys a 106}22.070 50.400 5.870
@vectorlist {calphas} color= white master= {ca+mc} instance= {ca-ca} off
@vectorlist {main ch} color= white master= {ca+mc} off
{ca leu a 24}P 25.719 60.693 32.337
{c leu a 24}25.477 61.840 31.543
{o leu a 24}25.295 61.896 30.307
{c leu a 24}P 25.477 61.840 31.543
{n pro a 25}25.575 63.010 32.285
{ca pro a 25}25.430 64.229 31.469
{ca lys a 38}P 20.914 66.966 11.637
{c lys a 38}19.548 66.490 11.917
{o lys a 38}18.947 66.659 12.954
{c lys a 38}P 19.548 66.490 11.917
{n pro a 39}19.059 65.691 10.916
{ca pro a 39}17.758 65.037 11.181
{ca leu a 54}P 15.050 68.032 20.266
{c leu a 54}15.186 69.332 19.390
{o leu a 54}14.980 69.267 18.272
{c leu a 54}P 15.186 69.332 19.390
{n pro a 55}15.726 70.317 20.126
{ca pro a 55}15.805 71.519 19.412
{ca ser a 77}P 8.185 53.008 7.400
{c ser a 77}9.569 53.549 7.216
{o ser a 77}9.741 54.784 7.135
{c ser a 77}P 9.569 53.549 7.216
{n val a 78}10.594 52.758 7.076
{ca val a 78}11.937 52.951 6.790
{c val a 78}12.156 54.009 5.745
{o val a 78}12.771 55.252 5.752
{c val a 78}P 12.156 54.009 5.745
{n asp a 79}11.517 53.517 4.598
{ca asp a 79}11.634 54.445 3.479
{c asp a 79}10.991 55.801 3.671
{o asp a 79}11.825 56.552 3.170
{c asp a 79}P 10.991 55.801 3.671
{n glu a 80}9.863 55.882 4.237
{ca glu a 80}9.373 57.230 4.377
{c glu a 80}10.194 58.102 5.370
{o glu a 80}10.240 59.297 5.267
{c glu a 80}P 10.194 58.102 5.370
{n ala a 81}10.883 57.488 6.319
{ca ala a 81}11.783 58.159 7.305
{c ala a 81}12.958 58.594 6.466
{o ala a 81}13.163 59.822 6.679
{c ala a 81}P 12.958 58.594 6.466
{n ile a 82}13.596 57.924 5.642
{ca ile a 82}14.622 58.296 4.811
{c ile a 82}14.333 59.604 4.009
{o ile a 82}14.980 60.693 3.935
{c ile a 82}P 14.333 59.604 4.009
{n ala a 83}13.228 59.531 3.354
{ca ala a 83}12.752 60.629 2.479
{c ala a 83}12.445 61.824 3.340
{o ala a 83}12.855 62.873 2.795
{c ala a 83}P 12.445 61.824 3.340
{n ala a 84}11.830 61.711 4.495
{ca ala a 84}11.499 62.817 5.377
{c ala a 84}12.762 63.584 5.679
{o ala a 84}12.622 64.762 6.098
{c ala a 84}P 12.762 63.584 5.679
{n cys a 85}13.932 63.075 5.554
{ca cys a 85}15.102 63.664 5.863
{c cys a 85}15.726 64.601 4.774
{o cys a 85}16.491 65.602 5.142
{c cys a 85}P 15.726 64.601 4.774
{n gly a 86}15.288 64.278 3.531
{ca gly a 86}16.029 65.255 2.611
{ca val a 88}P 21.813 65.715 3.921
{c val a 88}22.825 64.657 3.788
{o val a 88}22.634 63.551 3.465
{c val a 88}P 22.825 64.657 3.788
{n pro a 89}23.897 65.206 4.355
{ca pro a 89}24.969 64.286 4.458
{ca leu a 104}P 21.981 48.907 10.740
{c leu a 104}22.499 48.366 9.386
{o leu a 104}23.557 48.713 9.092
{c leu a 104}P 22.499 48.366 9.386
{n pro a 105}21.823 47.550 8.717
{ca pro a 105}22.503 47.034 7.510
{c pro a 105}22.783 48.035 6.495
{o pro a 105}23.412 48.075 5.488
{c pro a 105}P 22.783 48.035 6.495
{n lys a 106}22.051 49.157 6.665
{ca lys a 106}22.070 50.400 5.870
@vectorlist {hb} color= purple master= {ca+mc} off
{og ser a 77}P 8.299 54.150 4.812
{n glu a 80}9.408 55.378 4.405
{o leu a 104}P 24.164 48.701 8.743
{nh1 arg a 158}25.317 48.677 8.080
@group {Hphobic} master= {Hphobics} animate
@subgroup {C cys} dominant
@balllist {sc S} color= yellow radius= 0.200
{sg cys a 85}16.015 61.743 7.680
{sg cys a 152}36.034 53.759 25.290
@vectorlist {C sc} color= gold
{ca cys a 85}P 15.102 63.664 5.863
{cb cys a 85}16.290 62.558 6.025
{sg cys a 85}16.015 61.743 7.680
{ca cys a 152}P 33.899 54.970 26.563
{cb cys a 152}34.613 53.573 26.526
{sg cys a 152}36.034 53.759 25.290
@subgroup {F phe} dominant
@vectorlist {F sc} color= gold
{ca phe a 31}P 24.741 63.196 21.958
{cb phe a 31}23.645 62.704 22.899
{cg phe a 31}22.368 62.510 22.178
{cd1 phe a 31}22.074 61.339 21.516
{cg phe a 31}P 22.368 62.510 22.178
{cd2 phe a 31}21.529 63.656 22.296
{cd1 phe a 31}P 22.074 61.339 21.516
{ce1 phe a 31}20.900 61.178 20.729
{cd2 phe a 31}P 21.529 63.656 22.296
{ce2 phe a 31}20.289 63.446 21.560
{ce1 phe a 31}P 20.900 61.178 20.729
{cz phe a 31}19.944 62.284 20.869
{ce2 phe a 31}P 20.289 63.446 21.560
{cz phe a 31}19.944 62.284 20.869
{ca phe a 103}P 18.812 50.715 10.048
{cb phe a 103}18.677 52.209 10.600
{cg phe a 103}17.488 52.943 10.181
{cd1 phe a 103}17.661 53.775 8.982
{cg phe a 103}P 17.488 52.943 10.181
{cd2 phe a 103}16.309 53.064 10.865
{cd1 phe a 103}P 17.661 53.775 8.982
{ce1 phe a 103}16.556 54.590 8.651
{cd2 phe a 103}P 16.309 53.064 10.865
{ce2 phe a 103}15.195 53.751 10.460
{ce1 phe a 103}P 16.556 54.590 8.651
{cz phe a 103}15.475 54.461 9.283
{ce2 phe a 103}P 15.195 53.751 10.460
{cz phe a 103}15.475 54.461 9.283
{ca phe a 125}P 22.033 46.654 20.567
{cb phe a 125}23.249 47.454 20.810
{cg phe a 125}23.538 48.293 19.633
{cd1 phe a 125}22.802 49.520 19.251
{cg phe a 125}P 23.538 48.293 19.633
{cd2 phe a 125}24.591 47.906 18.721
{cd1 phe a 125}P 22.802 49.520 19.251
{ce1 phe a 125}23.109 50.295 18.118
{cd2 phe a 125}P 24.591 47.906 18.721
{ce2 phe a 125}24.843 48.616 17.478
{ce1 phe a 125}P 23.109 50.295 18.118
{cz phe a 125}24.135 49.859 17.257
{ce2 phe a 125}P 24.843 48.616 17.478
{cz phe a 125}24.135 49.859 17.257
{ca phe a 137}P 38.010 57.036 17.713
{cb phe a 137}37.130 58.223 17.441
{cg phe a 137}36.985 59.216 18.611
{cd1 phe a 137}37.894 60.177 18.809
{cg phe a 137}P 36.985 59.216 18.611
{cd2 phe a 137}36.002 58.950 19.611
{cd1 phe a 137}P 37.894 60.177 18.809
{ce1 phe a 137}37.796 60.960 19.927
{cd2 phe a 137}P 36.002 58.950 19.611
{ce2 phe a 137}35.848 59.781 20.641
{ce1 phe a 137}P 37.796 60.960 19.927
{cz phe a 137}36.757 60.726 20.810
{ce2 phe a 137}P 35.848 59.781 20.641
{cz phe a 137}36.757 60.726 20.810
{ca phe a 140}P 37.591 56.504 27.990
{cb phe a 140}38.528 55.414 28.497
{cg phe a 140}38.104 54.824 29.851
{cd1 phe a 140}37.111 53.815 29.807
{cg phe a 140}P 38.104 54.824 29.851
{cd2 phe a 140}38.742 55.285 31.006
{cd1 phe a 140}P 37.111 53.815 29.807
{ce1 phe a 140}36.663 53.331 30.976
{cd2 phe a 140}P 38.742 55.285 31.006
{ce2 phe a 140}38.192 54.768 32.146
{ce1 phe a 140}P 36.663 53.331 30.976
{cz phe a 140}37.283 53.823 32.138
{ce2 phe a 140}P 38.192 54.768 32.146
{cz phe a 140}37.283 53.823 32.138
{ca phe a 153}P 33.163 56.923 23.436
{cb phe a 153}33.191 58.490 23.201
{cg phe a 153}32.459 59.305 24.216
{cd1 phe a 153}31.094 59.135 24.503
{cg phe a 153}P 32.459 59.305 24.216
{cd2 phe a 153}33.158 60.403 24.760
{cd1 phe a 153}P 31.094 59.135 24.503
{ce1 phe a 153}30.446 59.870 25.444
{cd2 phe a 153}P 33.158 60.403 24.760
{ce2 phe a 153}32.529 61.218 25.790
{ce1 phe a 153}P 30.446 59.870 25.444
{cz phe a 153}31.154 60.920 26.121
{ce2 phe a 153}P 32.529 61.218 25.790
{cz phe a 153}31.154 60.920 26.121
@subgroup {I ile} dominant
@vectorlist {I sc} color= gold
{ca ile a 2}P 23.091 56.867 7.886
{cb ile a 2}22.121 55.672 7.672
{cg1 ile a 2}21.100 56.229 6.650
{cb ile a 2}P 22.121 55.672 7.672
{cg2 ile a 2}21.263 55.107 8.938
{cg1 ile a 2}P 21.100 56.229 6.650
{cd1 ile a 2}20.299 55.309 5.914
{ca ile a 5}P 24.107 56.528 17.919
{cb ile a 5}24.195 58.134 17.941
{cg1 ile a 5}24.736 58.796 19.243
{cb ile a 5}P 24.195 58.134 17.941
{cg2 ile a 5}22.834 58.893 17.713
{cg1 ile a 5}P 24.736 58.796 19.243
{cd1 ile a 5}25.570 60.064 19.008
{ca ile a 14}P 19.856 49.004 25.783
{cb ile a 14}19.912 49.520 24.275
{cg1 ile a 14}18.947 48.463 23.473
{cb ile a 14}P 19.912 49.520 24.275
{cg2 ile a 14}21.422 49.456 23.856
{cg1 ile a 14}P 18.947 48.463 23.473
{cd1 ile a 14}18.816 48.818 21.928
{ca ile a 41}P 15.162 59.103 13.660
{cb ile a 41}15.223 58.159 12.365
{cg1 ile a 41}15.181 59.168 11.137
{cb ile a 41}P 15.223 58.159 12.365
{cg2 ile a 41}14.211 57.020 12.277
{cg1 ile a 41}P 15.181 59.168 11.137
{cd1 ile a 41}15.787 58.522 9.997
{ca ile a 50}P 12.794 62.494 25.628
{cb ile a 50}13.251 62.655 24.135
{cg1 ile a 50}14.239 61.622 23.554
{cb ile a 50}P 13.251 62.655 24.135
{cg2 ile a 50}13.671 64.205 23.900
{cg1 ile a 50}P 14.239 61.622 23.554
{cd1 ile a 50}14.603 61.864 22.046
{ca ile a 60}P 11.280 62.017 12.763
{cb ile a 60}11.937 61.573 11.446
{cg1 ile a 60}12.370 62.970 10.629
{cb ile a 60}P 11.937 61.573 11.446
{cg2 ile a 60}11.261 60.516 10.637
{cg1 ile a 60}P 12.370 62.970 10.629
{cd1 ile a 60}13.428 62.639 9.658
{ca ile a 61}P 9.196 59.394 14.705
{cb ile a 61}8.189 59.814 15.698
{cg1 ile a 61}8.325 61.081 16.639
{cb ile a 61}P 8.189 59.814 15.698
{cg2 ile a 61}7.956 58.570 16.764
{cg1 ile a 61}P 8.325 61.081 16.639
{cd1 ile a 61}9.420 61.832 16.875
{ca ile a 82}P 14.622 58.296 4.811
{cb ile a 82}15.339 57.359 3.950
{cg1 ile a 82}16.183 56.528 5.017
{cb ile a 82}P 15.339 57.359 3.950
{cg2 ile a 82}16.547 57.658 2.987
{cg1 ile a 82}P 16.183 56.528 5.017
{cd1 ile a 82}15.666 55.083 4.973
{ca ile a 91}P 21.226 60.968 9.099
{cb ile a 91}20.252 60.185 8.217
{cg1 ile a 91}19.982 61.024 6.951
{cb ile a 91}P 20.252 60.185 8.217
{cg2 ile a 91}18.947 59.668 8.989
{cg1 ile a 91}P 19.982 61.024 6.951
{cd1 ile a 91}19.241 60.161 5.877
{ca ile a 94}P 18.933 57.497 17.890
{cb ile a 94}18.653 58.885 18.331
{cg1 ile a 94}17.069 59.208 18.375
{cb ile a 94}P 18.653 58.885 18.331
{cg2 ile a 94}19.413 59.927 17.404
{cg1 ile a 94}P 17.069 59.208 18.375
{cd1 ile a 94}16.812 60.330 19.332
{ca ile a 115}P 29.103 52.281 29.740
{cb ile a 115}27.528 52.927 30.027
{cg1 ile a 115}27.309 54.195 29.108
{cb ile a 115}P 27.528 52.927 30.027
{cg2 ile a 115}27.388 53.363 31.616
{cg1 ile a 115}P 27.309 54.195 29.108
{cd1 ile a 115}25.929 54.356 28.630
{ca ile a 155}P 33.284 55.906 16.463
{cb ile a 155}33.601 57.262 15.624
{cg1 ile a 155}32.972 58.272 16.595
{cb ile a 155}P 33.601 57.262 15.624
{cg2 ile a 155}32.702 57.384 14.432
{cg1 ile a 155}P 32.972 58.272 16.595
{cd1 ile a 155}33.391 59.838 16.433
@subgroup {L leu} dominant
@vectorlist {L sc} color= gold
{ca leu a 4}P 23.491 55.091 14.491
{cb leu a 4}23.286 53.589 14.763
{cg leu a 4}22.294 52.855 13.726
{cd1 leu a 4}21.935 53.282 12.410
{cg leu a 4}P 22.294 52.855 13.726
{cd2 leu a 4}22.708 51.377 13.734
{ca leu a 8}P 25.137 50.594 25.695
{cb leu a 8}26.060 49.754 24.716
{cg leu a 8}25.948 49.916 23.311
{cd1 leu a 8}26.749 48.818 22.355
{cg leu a 8}P 25.948 49.916 23.311
{cd2 leu a 8}24.824 50.279 22.443
{ca leu a 24}P 25.719 60.693 32.337
{cb leu a 24}25.957 59.474 31.403
{cg leu a 24}26.344 58.110 32.219
{cd1 leu a 24}26.456 57.061 31.042
{cg leu a 24}P 26.344 58.110 32.219
{cd2 leu a 24}27.574 58.159 33.006
{ca leu a 28}P 24.130 63.705 26.717
{cb leu a 28}23.021 64.221 27.710
{cg leu a 28}22.214 63.261 28.416
{cd1 leu a 28}21.142 63.923 29.262
{cg leu a 28}P 22.214 63.261 28.416
{cd2 leu a 28}21.357 62.453 27.364
{ca leu a 36}P 22.643 68.960 16.374
{cb leu a 36}23.561 69.986 17.095
{cg leu a 36}22.666 71.245 17.588
{cd1 leu a 36}21.487 71.092 18.471
{cg leu a 36}P 22.666 71.245 17.588
{cd2 leu a 36}23.785 72.343 17.941
{ca leu a 54}P 15.050 68.032 20.266
{cb leu a 54}16.071 66.845 19.927
{cg leu a 54}16.015 65.667 20.906
{cd1 leu a 54}16.654 64.528 20.052
{cg leu a 54}P 16.015 65.667 20.906
{cd2 leu a 54}16.705 65.780 22.245
{ca leu a 62}P 8.940 55.963 13.042
{cb leu a 62}10.110 55.260 12.564
{cg leu a 62}10.026 54.243 11.314
{cd1 leu a 62}11.466 53.541 11.328
{cg leu a 62}P 10.026 54.243 11.314
{cd2 leu a 62}9.042 53.153 11.424
{ca leu a 104}P 21.981 48.907 10.740
{cb leu a 104}22.238 47.865 11.711
{cg leu a 104}23.305 47.373 12.468
{cd1 leu a 104}23.561 46.009 12.527
{cg leu a 104}P 23.305 47.373 12.468
{cd2 leu a 104}24.619 48.180 12.527
{ca leu a 110}P 28.446 53.888 14.734
{cb leu a 110}28.600 52.410 15.131
{cg leu a 110}27.896 51.514 14.079
{cd1 leu a 110}28.166 50.029 14.874
{cg leu a 110}P 27.896 51.514 14.079
{cd2 leu a 110}26.405 51.514 14.006
{ca leu a 112}P 28.754 54.292 20.737
{cb leu a 112}29.220 52.790 20.450
{cg leu a 112}28.674 52.088 19.229
{cd1 leu a 112}29.453 50.675 19.170
{cg leu a 112}P 28.674 52.088 19.229
{cd2 leu a 112}27.202 52.039 18.978
{ca leu a 156}P 33.270 52.992 14.006
{cb leu a 156}32.664 51.748 14.594
{cg leu a 156}33.266 51.030 15.654
{cd1 leu a 156}33.811 51.652 16.875
{cg leu a 156}P 33.266 51.030 15.654
{cd2 leu a 156}32.534 49.811 16.036
@subgroup {M met} dominant
@balllist {sc S} color= yellow radius= 0.200
{sd met a 1}28.097 59.208 7.157
{sd met a 16}11.872 45.653 27.489
{sd met a 20}18.369 51.159 30.093
{sd met a 42}12.519 60.742 19.096
{sd met a 92}24.237 61.323 13.307
@vectorlist {M sc} color= gold
{ca met a 1}P 25.127 58.554 4.958
{cb met a 1}26.311 59.103 5.385
{cg met a 1}27.346 58.263 5.966
{sd met a 1}28.097 59.208 7.157
{ce met a 1}28.875 60.685 6.576
{ca met a 16}P 13.302 49.181 26.401
{cb met a 16}13.055 47.914 27.173
{cg met a 16}12.049 47.010 26.452
{sd met a 16}11.872 45.653 27.489
{ce met a 16}11.830 45.548 29.262
{ca met a 20}P 18.215 53.605 32.219
{cb met a 20}19.180 53.678 31.101
{cg met a 20}18.691 52.943 29.792
{sd met a 20}18.369 51.159 30.093
{ce met a 20}20.047 50.497 29.792
{ca met a 42}P 13.610 57.610 16.610
{cb met a 42}13.596 58.490 17.809
{cg met a 42}12.459 59.394 17.956
{sd met a 42}12.519 60.742 19.096
{ce met a 42}13.209 61.824 17.890
{ca met a 92}P 21.277 60.104 12.880
{cb met a 92}21.552 61.259 13.947
{cg met a 92}22.741 62.058 13.564
{sd met a 92}24.237 61.323 13.307
{ce met a 92}24.787 60.500 14.587
@subgroup {V val} dominant
@vectorlist {V sc} color= gold
{ca val a 10}P 27.663 45.815 29.564
{cb val a 10}28.199 45.371 30.888
{cg1 val a 10}28.908 46.323 31.881
{cb val a 10}P 28.199 45.371 30.888
{cg2 val a 10}27.052 45.016 31.866
{ca val a 13}P 21.851 46.081 26.982
{cb val a 13}21.809 45.750 28.512
{cg1 val a 13}20.392 46.267 28.990
{cb val a 13}P 21.809 45.750 28.512
{cg2 val a 13}22.074 44.144 28.666
{ca val a 40}P 17.106 62.437 13.895
{cb val a 40}17.204 62.801 15.389
{cg1 val a 40}18.569 63.374 15.904
{cb val a 40}P 17.204 62.801 15.389
{cg2 val a 40}16.015 63.729 15.830
{ca val a 72}P 7.486 66.328 14.580
{cb val a 72}7.789 65.336 15.823
{cg1 val a 72}8.301 66.094 17.051
{cb val a 72}P 7.789 65.336 15.823
{cg2 val a 72}6.567 64.674 16.514
{ca val a 75}P 6.507 58.223 9.570
{cb val a 75}7.770 58.231 8.849
{cg1 val a 75}8.161 59.587 8.150
{cb val a 75}P 7.770 58.231 8.849
{cg2 val a 75}8.954 57.731 9.614
{ca val a 78}P 11.937 52.951 6.790
{cb val a 78}12.841 51.805 6.723
{cg1 val a 78}14.333 51.789 6.385
{cb val a 78}P 12.841 51.805 6.723
{cg2 val a 78}13.004 51.280 8.327
{ca val a 88}P 21.813 65.715 3.921
{cb val a 88}21.124 65.667 5.429
{cg1 val a 88}19.949 66.668 5.385
{cb val a 88}P 21.124 65.667 5.429
{cg2 val a 88}20.406 64.520 5.907
{ca val a 93}P 19.194 57.141 14.065
{cb val a 93}19.138 55.704 13.278
{cg1 val a 93}18.290 54.703 13.984
{cb val a 93}P 19.138 55.704 13.278
{cg2 val a 93}18.830 56.156 11.806
{ca val a 99}P 14.803 51.054 14.999
{cb val a 99}14.407 52.451 15.573
{cg1 val a 99}15.083 53.525 14.638
{cb val a 99}P 14.407 52.451 15.573
{cg2 val a 99}12.976 52.685 15.668
{ca val a 119}P 21.813 46.485 33.963
{cb val a 119}21.636 47.631 33.036
{cg1 val a 119}20.229 47.970 32.734
{cb val a 119}P 21.636 47.631 33.036
{cg2 val a 119}22.536 48.883 33.440
{ca val a 136}P 38.332 55.607 14.116
{cb val a 136}37.288 56.156 13.189
{cg1 val a 136}36.808 57.569 13.167
{cb val a 136}P 37.288 56.156 13.189
{cg2 val a 136}37.698 55.591 11.799
@subgroup {W trp} dominant
@balllist {sc N} color= sky radius= 0.200
{ne1 trp a 22}22.419 56.027 30.557
{ne1 trp a 30}28.791 59.700 21.435
{ne1 trp a 47}6.246 61.759 21.163
{ne1 trp a 74}3.584 63.220 15.220
{ne1 trp a 133}29.462 46.864 11.549
@vectorlist {W sc} color= gold
{ca trp a 22}P 22.573 55.955 35.147
{cb trp a 22}23.496 55.438 34.095
{cg trp a 22}23.174 55.430 32.734
{cd1 trp a 22}22.764 56.399 31.940
{ne1 trp a 22}22.419 56.027 30.557
{ce2 trp a 22}22.704 54.695 30.630
{cg trp a 22}P 23.174 55.430 32.734
{cd2 trp a 22}23.114 54.372 31.778
{ce2 trp a 22}22.704 54.695 30.630
{cz2 trp a 22}22.485 53.977 29.387
{ch2 trp a 22}22.965 52.693 29.733
{cd2 trp a 22}P 23.114 54.372 31.778
{ce3 trp a 22}23.459 53.000 32.035
{cz3 trp a 22}23.310 52.306 30.866
{ch2 trp a 22}22.965 52.693 29.733
{ca trp a 30}P 28.208 63.971 23.193
{cb trp a 30}28.884 62.607 23.708
{cg trp a 30}29.089 61.493 22.679
{cd1 trp a 30}28.171 60.451 22.428
{ne1 trp a 30}28.791 59.700 21.435
{ce2 trp a 30}29.970 60.161 21.097
{cg trp a 30}P 29.089 61.493 22.679
{cd2 trp a 30}30.147 61.259 21.766
{ce2 trp a 30}29.970 60.161 21.097
{cz2 trp a 30}30.907 59.636 20.178
{ch2 trp a 30}31.970 60.314 20.030
{cd2 trp a 30}P 30.147 61.259 21.766
{ce3 trp a 30}31.471 61.937 21.722
{cz3 trp a 30}32.408 61.460 20.692
{ch2 trp a 30}31.970 60.314 20.030
{ca trp a 47}P 10.110 59.765 21.847
{cb trp a 47}9.136 59.644 20.810
{cg trp a 47}8.129 60.790 20.744
{cd1 trp a 47}6.926 60.597 21.134
{ne1 trp a 47}6.246 61.759 21.163
{ce2 trp a 47}7.085 62.728 20.913
{cg trp a 47}P 8.129 60.790 20.744
{cd2 trp a 47}8.399 62.195 20.744
{ce2 trp a 47}7.085 62.728 20.913
{cz2 trp a 47}6.875 64.141 20.803
{ch2 trp a 47}7.905 64.956 20.567
{cd2 trp a 47}P 8.399 62.195 20.744
{ce3 trp a 47}9.322 63.019 20.435
{cz3 trp a 47}9.205 64.415 20.325
{ch2 trp a 47}7.905 64.956 20.567
{ca trp a 74}P 5.369 60.952 12.042
{cb trp a 74}4.013 61.008 12.571
{cg trp a 74}3.855 61.606 13.807
{cd1 trp a 74}3.556 62.930 13.881
{ne1 trp a 74}3.584 63.220 15.220
{ce2 trp a 74}3.911 62.122 16.043
{cz2 trp a 74}4.004 62.042 17.397
{ch2 trp a 74}4.311 60.798 17.816
{cg trp a 74}P 3.855 61.606 13.807
{cd2 trp a 74}4.106 61.121 15.124
{ce2 trp a 74}3.911 62.122 16.043
{cd2 trp a 74}P 4.106 61.121 15.124
{ce3 trp a 74}4.475 59.886 15.676
{cz3 trp a 74}4.540 59.692 17.036
{ch2 trp a 74}4.311 60.798 17.816
{ca trp a 133}P 33.983 48.059 10.916
{cb trp a 133}32.902 48.108 12.233
{cg trp a 133}31.513 47.865 11.954
{cd1 trp a 133}30.805 46.703 11.976
{ne1 trp a 133}29.462 46.864 11.549
{ce2 trp a 133}29.374 48.293 11.196
{cz2 trp a 133}28.227 48.891 10.762
{ch2 trp a 133}28.376 50.150 10.629
{cg trp a 133}P 31.513 47.865 11.954
{cd2 trp a 133}30.581 48.883 11.483
{ce2 trp a 133}29.374 48.293 11.196
{cd2 trp a 133}P 30.581 48.883 11.483
{ce3 trp a 133}30.697 50.231 11.247
{cz3 trp a 133}29.574 50.788 10.784
{ch2 trp a 133}28.376 50.150 10.629
@group {other} master= {other} animate
@subgroup {A ala} dominant
@vectorlist {A sc} color= cyan
{ca ala a 6}P 23.547 54.606 21.016
{cb ala a 6}23.463 53.024 20.464
{ca ala a 7}P 24.545 54.348 24.709
{cb ala a 7}23.981 55.244 25.731
{ca ala a 9}P 25.505 49.052 29.100
{cb ala a 9}24.391 48.737 29.924
{ca ala a 19}P 14.780 55.260 31.851
{cb ala a 19}14.715 56.552 32.697
{ca ala a 26}P 28.712 63.842 29.490
{cb ala a 26}30.068 63.059 29.976
{ca ala a 29}P 26.614 66.425 25.636
{cb ala a 29}27.733 66.910 26.702
{ca ala a 81}P 11.783 58.159 7.305
{cb ala a 81}12.412 57.166 8.342
{ca ala a 83}P 12.752 60.629 2.479
{cb ala a 83}11.494 60.048 1.780
{ca ala a 84}P 11.499 62.817 5.377
{cb ala a 84}10.730 62.518 6.547
{ca ala a 107}P 24.466 52.063 8.231
{cb ala a 107}24.372 51.773 9.828
{ca ala a 117}P 27.076 49.399 34.073
{cb ala a 117}25.943 50.473 33.941
{ca ala a 143}P 32.991 58.288 36.567
{cb ala a 143}32.483 57.230 37.700
{ca ala a 145}P 30.809 63.939 40.605
{cb ala a 145}31.466 65.029 41.429
@subgroup {H his} dominant
@balllist {sc N} color= sky radius= 0.200
{nd1 his a 45}8.492 51.426 22.583
{ne2 his a 45}7.085 51.070 23.995
{nd1 his a 114}30.432 49.464 24.025
{ne2 his a 114}31.424 50.069 22.267
{nd1 his a 124}21.781 42.279 25.283
{ne2 his a 124}20.024 41.221 25.695
{nd1 his a 141}36.197 61.598 29.593
{ne2 his a 141}36.020 61.081 27.563
{nd1 his a 149}26.507 54.534 35.971
{ne2 his a 149}26.353 52.669 36.773
@vectorlist {H sc} color= cyan
{ca his a 45}P 9.275 54.736 23.311
{cb his a 45}9.849 53.323 23.554
{cg his a 45}8.781 52.297 23.657
{nd1 his a 45}8.492 51.426 22.583
{ce1 his a 45}7.360 50.707 22.752
{cg his a 45}P 8.781 52.297 23.657
{cd2 his a 45}7.816 52.015 24.591
{ne2 his a 45}7.085 51.070 23.995
{ce1 his a 45}P 7.360 50.707 22.752
{ca his a 114}P 30.077 51.918 26.121
{cb his a 114}31.177 50.852 25.842
{cg his a 114}31.229 50.425 24.466
{nd1 his a 114}30.432 49.464 24.025
{ce1 his a 114}30.562 49.157 22.715
{ne2 his a 114}31.424 50.069 22.267
{cg his a 114}P 31.229 50.425 24.466
{cd2 his a 114}31.839 50.901 23.355
{ne2 his a 114}31.424 50.069 22.267
{ca his a 124}P 20.327 44.620 23.282
{cb his a 124}21.152 43.304 23.076
{cg his a 124}20.993 42.384 24.238
{nd1 his a 124}21.781 42.279 25.283
{ce1 his a 124}21.310 41.625 26.224
{ne2 his a 124}20.024 41.221 25.695
{cg his a 124}P 20.993 42.384 24.238
{cd2 his a 124}19.856 41.657 24.518
{ne2 his a 124}20.024 41.221 25.695
{ca his a 141}P 36.458 58.401 30.836
{cb his a 141}35.330 59.515 30.520
{cg his a 141}35.652 60.298 29.314
{nd1 his a 141}36.197 61.598 29.593
{ce1 his a 141}36.486 62.082 28.394
{ne2 his a 141}36.020 61.081 27.563
{cg his a 141}P 35.652 60.298 29.314
{cd2 his a 141}35.521 59.959 28.048
{ne2 his a 141}36.020 61.081 27.563
{ca his a 149}P 29.737 55.365 35.794
{cb his a 149}28.917 54.364 34.912
{cg his a 149}27.649 53.864 35.662
{nd1 his a 149}26.507 54.534 35.971
{ce1 his a 149}25.747 53.848 36.706
{ne2 his a 149}26.353 52.669 36.773
{cg his a 149}P 27.649 53.864 35.662
{cd2 his a 149}27.621 52.717 36.184
{ne2 his a 149}26.353 52.669 36.773
@subgroup {N asn} dominant
@balllist {sc O} color= red radius= 0.200
{od1 asn a 18}9.247 52.346 32.462
{od1 asn a 23}22.541 62.421 35.272
{od1 asn a 34}29.686 63.656 17.081
{od1 asn a 59}13.023 65.683 18.015
{od1 asn a 147}28.488 62.130 32.837
@balllist {sc N} color= sky radius= 0.200
{nd2 asn a 18}10.128 50.675 33.911
{nd2 asn a 23}23.147 62.373 37.346
{nd2 asn a 34}29.117 62.881 19.074
{nd2 asn a 59}13.531 67.305 16.676
{nd2 asn a 147}29.956 63.204 33.882
@vectorlist {N sc} color= cyan
{ca asn a 18}P 11.825 52.838 31.476
{cb asn a 18}11.666 51.918 32.727
{cg asn a 18}10.100 51.644 33.028
{od1 asn a 18}9.247 52.346 32.462
{cg asn a 18}P 10.100 51.644 33.028
{nd2 asn a 18}10.128 50.675 33.911
{ca asn a 23}P 23.328 59.652 35.257
{cb asn a 23}23.049 60.330 36.611
{cg asn a 23}22.806 61.735 36.272
{od1 asn a 23}22.541 62.421 35.272
{cg asn a 23}P 22.806 61.735 36.272
{nd2 asn a 23}23.147 62.373 37.346
{ca asn a 34}P 26.913 64.843 17.294
{cb asn a 34}27.304 63.358 17.676
{cg asn a 34}28.777 63.341 17.971
{od1 asn a 34}29.686 63.656 17.081
{cg asn a 34}P 28.777 63.341 17.971
{nd2 asn a 34}29.117 62.881 19.074
{ca asn a 59}P 12.571 64.996 14.771
{cb asn a 59}11.895 65.570 15.985
{cg asn a 59}12.874 66.119 16.956
{od1 asn a 59}13.023 65.683 18.015
{cg asn a 59}P 12.874 66.119 16.956
{nd2 asn a 59}13.531 67.305 16.676
{ca asn a 147}P 28.782 61.073 35.853
{cb asn a 147}29.788 61.073 34.684
{cg asn a 147}29.313 62.090 33.720
{od1 asn a 147}28.488 62.130 32.837
{cg asn a 147}P 29.313 62.090 33.720
{nd2 asn a 147}29.956 63.204 33.882
@subgroup {Q gln} dominant
@balllist {sc O} color= red radius= 0.200
{oe1 gln a 65}-0.806 50.949 15.440
{oe1 gln a 102}11.685 48.689 10.313
{oe1 gln a 108}28.800 56.439 3.619
{oe1 gln a 146}30.595 67.313 38.016
@balllist {sc N} color= sky radius= 0.200
{ne2 gln a 65}-2.186 52.257 16.492
{ne2 gln a 102}11.960 48.907 12.571
{ne2 gln a 108}28.059 54.300 3.509
{ne2 gln a 146}28.451 67.959 39.097
@vectorlist {Q sc} color= cyan
{ca gln a 65}P 0.648 54.356 15.558
{cb gln a 65}0.331 53.888 16.992
{cg gln a 65}0.093 52.346 17.309
{cd gln a 65}-1.016 51.732 16.367
{oe1 gln a 65}-0.806 50.949 15.440
{cd gln a 65}P -1.016 51.732 16.367
{ne2 gln a 65}-2.186 52.257 16.492
{ca gln a 102}P 16.090 48.132 10.828
{cb gln a 102}14.710 48.891 10.865
{cg gln a 102}13.703 47.857 11.461
{cd gln a 102}12.389 48.487 11.461
{oe1 gln a 102}11.685 48.689 10.313
{cd gln a 102}P 12.389 48.487 11.461
{ne2 gln a 102}11.960 48.907 12.571
{ca gln a 108}P 27.840 53.420 7.672
{cb gln a 108}28.208 54.170 6.510
{cg gln a 108}29.089 55.067 5.745
{cd gln a 108}28.670 55.341 4.208
{oe1 gln a 108}28.800 56.439 3.619
{cd gln a 108}P 28.670 55.341 4.208
{ne2 gln a 108}28.059 54.300 3.509
{ca gln a 146}P 28.344 64.399 37.677
{cb gln a 146}28.903 65.416 36.736
{cg gln a 146}28.320 66.764 37.258
{cd gln a 146}29.206 67.410 38.156
{oe1 gln a 146}30.595 67.313 38.016
{cd gln a 146}P 29.206 67.410 38.156
{ne2 gln a 146}28.451 67.959 39.097
@subgroup {S ser} dominant
@balllist {sc O} color= red radius= 0.200
{og ser a 3}26.335 58.368 10.681
{og ser a 49}12.165 56.738 27.511
{og ser a 63}4.200 54.711 16.235
{og aser a 64}3.323 50.416 12.255
{og ser a 77}7.844 53.646 4.980
{og ser a 135}37.791 50.957 17.279
{og ser a 138}38.365 53.759 22.465
{og ser a 148}25.780 57.036 36.353
{og aser a 150}34.748 54.727 35.044
@vectorlist {S sc} color= cyan
{ca ser a 3}P 24.643 56.810 11.306
{cb ser a 3}25.584 57.908 11.917
{og ser a 3}26.335 58.368 10.681
{ca ser a 49}P 11.489 59.071 27.129
{cb ser a 49}12.589 58.054 26.901
{og ser a 49}12.165 56.738 27.511
{ca ser a 63}P 5.868 54.178 14.499
{cb ser a 63}5.323 55.139 15.462
{og ser a 63}4.200 54.711 16.235
{ca aser a 64}P 2.759 52.265 13.425
{cb aser a 64}2.652 50.756 13.638
{og aser a 64}3.323 50.416 12.255
{ca ser a 77}P 8.185 53.008 7.400
{cb ser a 77}7.747 52.540 5.885
{og ser a 77}7.844 53.646 4.980
{ca ser a 135}P 37.540 52.088 15.139
{cb ser a 135}38.118 51.991 16.500
{og ser a 135}37.791 50.957 17.279
{ca ser a 138}P 38.034 55.640 21.207
{cb ser a 138}38.784 54.292 21.303
{og ser a 138}38.365 53.759 22.465
{ca ser a 148}P 27.644 57.876 37.633
{cb ser a 148}26.204 57.464 37.655
{og ser a 148}25.780 57.036 36.353
{ca aser a 150}P 32.832 54.962 33.573
{cb aser a 150}34.081 54.187 33.941
{og aser a 150}34.748 54.727 35.044
@subgroup {T thr} dominant
@balllist {sc O} color= red radius= 0.200
{og1 thr a 35}21.949 65.271 18.515
{og1 thr a 46}13.955 55.575 21.641
{og1 thr a 73}8.581 65.642 10.247
{og1 thr a 113}28.232 57.279 24.150
{og1 thr a 123}14.789 45.476 24.532
@vectorlist {T sc} color= cyan
{ca thr a 35}P 23.161 65.222 16.419
{cb thr a 35}22.019 64.633 17.323
{og1 thr a 35}21.949 65.271 18.515
{cb thr a 35}P 22.019 64.633 17.323
{cg2 thr a 35}22.298 63.115 17.581
{ca thr a 46}P 12.436 56.915 22.568
{cb thr a 46}13.545 56.835 21.428
{og1 thr a 46}13.955 55.575 21.641
{cb thr a 46}P 13.545 56.835 21.428
{cg2 thr a 46}14.724 57.908 21.818
{ca thr a 68}P -0.084 62.792 18.647
{cb thr a 68}0.433 62.090 19.972
{ca thr a 73}P 7.322 64.238 11.505
{cb thr a 73}8.250 64.246 10.343
{og1 thr a 73}8.581 65.642 10.247
{cb thr a 73}P 8.250 64.246 10.343
{cg2 thr a 73}8.241 63.390 9.166
{ca thr a 113}P 28.959 55.099 24.290
{cb thr a 113}28.264 56.318 24.981
{og1 thr a 113}28.232 57.279 24.150
{cb thr a 113}P 28.264 56.318 24.981
{cg2 thr a 113}28.796 56.576 26.371
{ca thr a 123}P 16.919 44.450 24.635
{cb thr a 123}16.122 45.799 24.209
{og1 thr a 123}14.789 45.476 24.532
{cb thr a 123}P 16.122 45.799 24.209
{cg2 thr a 123}16.220 46.033 22.693
@subgroup {Y tyr} dominant
@balllist {sc O} color= red radius= 0.200
{oh tyr a 100}20.322 54.187 20.052
{oh tyr a 111}29.178 61.210 13.035
{oh tyr a 128}30.502 47.228 19.207
{oh tyr a 151}32.613 61.654 30.917
@vectorlist {Y sc} color= cyan
{ca tyr a 100}P 18.495 50.134 15.315
{cb tyr a 100}19.408 49.892 16.463
{cg tyr a 100}19.665 51.143 17.390
{cd1 tyr a 100}19.935 52.435 16.860
{ce1 tyr a 100}20.257 53.347 17.941
{cz tyr a 100}20.061 53.089 19.243
{oh tyr a 100}20.322 54.187 20.052
{cg tyr a 100}P 19.665 51.143 17.390
{cd2 tyr a 100}19.418 50.877 18.765
{ce2 tyr a 100}19.641 51.845 19.721
{cz tyr a 100}20.061 53.089 19.243
{ca tyr a 111}P 28.744 56.439 17.551
{cb tyr a 111}28.176 57.811 17.412
{cg tyr a 111}28.409 58.619 16.088
{cd1 tyr a 111}27.705 58.336 14.903
{ce1 tyr a 111}28.022 59.289 13.918
{cz tyr a 111}28.838 60.379 14.065
{oh tyr a 111}29.178 61.210 13.035
{cg tyr a 111}P 28.409 58.619 16.088
{cd2 tyr a 111}29.304 59.587 16.271
{ce2 tyr a 111}29.541 60.532 15.242
{cz tyr a 111}28.838 60.379 14.065
{ca tyr a 128}P 27.747 43.764 14.683
{cb tyr a 128}27.812 45.266 14.749
{cg tyr a 128}28.441 45.855 15.940
{cd1 tyr a 128}27.933 46.025 17.125
{ce1 tyr a 128}28.539 46.396 18.265
{cz tyr a 128}29.905 46.808 18.074
{oh tyr a 128}30.502 47.228 19.207
{cg tyr a 128}P 28.441 45.855 15.940
{cd2 tyr a 128}29.830 46.130 15.837
{ce2 tyr a 128}30.539 46.630 16.889
{cz tyr a 128}29.905 46.808 18.074
{ca tyr a 151}P 32.310 55.317 29.873
{cb tyr a 151}31.042 56.302 29.770
{cg tyr a 151}31.373 57.763 30.027
{cd1 tyr a 151}31.373 58.263 31.314
{ce1 tyr a 151}31.853 59.628 31.726
{cz tyr a 151}32.203 60.346 30.660
{oh tyr a 151}32.613 61.654 30.917
{cg tyr a 151}P 31.373 57.763 30.027
{cd2 tyr a 151}31.788 58.708 29.012
{ce2 tyr a 151}32.161 59.902 29.350
{cz tyr a 151}32.203 60.346 30.660
@group {charges} master= {charges} animate
@subgroup {D asp} dominant
@balllist {sc O} color= red radius= 0.200
{od1 asp a 11}28.246 40.834 28.387
{od2 asp a 11}26.684 40.374 29.755
{od1 asp a 27}26.419 58.853 25.503
{od2 asp a 27}24.414 59.192 26.445
{od1 asp a 37}22.070 73.279 13.542
{od2 asp a 37}24.172 72.787 13.984
{od1 asp a 69}4.050 68.032 18.692
{od2 asp a 69}3.622 67.031 20.744
{od1 asp a 70}1.268 70.430 17.654
{od2 asp a 70}1.878 72.214 16.404
{od1 asp a 79}13.130 52.564 1.920
{od2 asp a 79}11.508 51.966 0.765
{od1 asp a 87}19.991 63.382 -1.037
{od2 asp a 87}21.967 64.738 -0.780
{od1 asp a 116}32.925 49.779 30.895
{od2 asp a 116}33.858 50.973 32.352
{od1 asp a 122}14.211 39.938 28.703
{od2 asp a 122}12.925 41.681 29.255
{od1 asp a 127}27.756 39.695 16.845
{od2 asp a 127}26.213 39.154 18.287
{od1 asp a 132}32.338 42.448 7.400
{od2 asp a 132}30.380 42.432 8.783
{od1 asp a 142}38.183 55.769 36.066
{od2 asp a 142}39.516 57.464 35.243
{od1 asp a 144}31.588 63.301 36.552
{od2 asp a 144}33.471 63.737 35.515
@vectorlist {D sc} color= hotpink
{ca asp a 11}P 26.437 43.030 27.202
{cb asp a 11}25.887 41.915 28.115
{cg asp a 11}27.010 40.987 28.659
{od1 asp a 11}28.246 40.834 28.387
{cg asp a 11}P 27.010 40.987 28.659
{od2 asp a 11}26.684 40.374 29.755
{ca asp a 27}P 26.964 61.331 27.239
{cb asp a 27}26.470 59.975 27.659
{cg asp a 27}25.668 59.184 26.518
{od1 asp a 27}26.419 58.853 25.503
{cg asp a 27}P 25.668 59.184 26.518
{od2 asp a 27}24.414 59.192 26.445
{ca asp a 37}P 21.846 70.389 12.954
{cb asp a 37}22.932 71.366 12.542
{cg asp a 37}23.165 72.545 13.373
{od1 asp a 37}22.070 73.279 13.542
{cg asp a 37}P 23.165 72.545 13.373
{od2 asp a 37}24.172 72.787 13.984
{ca asp a 69}P 2.177 65.949 17.868
{cb asp a 69}3.142 65.909 19.015
{cg asp a 69}3.668 67.208 19.501
{od1 asp a 69}4.050 68.032 18.692
{cg asp a 69}P 3.668 67.208 19.501
{od2 asp a 69}3.622 67.031 20.744
{ca asp a 70}P 2.419 68.613 15.271
{cb asp a 70}1.482 69.913 15.234
{cg asp a 70}1.566 70.898 16.448
{od1 asp a 70}1.268 70.430 17.654
{cg asp a 70}P 1.566 70.898 16.448
{od2 asp a 70}1.878 72.214 16.404
{ca asp a 79}P 11.634 54.445 3.479
{cb asp a 79}10.832 53.638 2.361
{cg asp a 79}11.900 52.758 1.714
{od1 asp a 79}13.130 52.564 1.920
{cg asp a 79}P 11.900 52.758 1.714
{od2 asp a 79}11.508 51.966 0.765
{ca asp a 87}P 19.530 65.392 1.111
{cb asp a 87}19.707 65.667 -0.434
{cg asp a 87}20.713 64.472 -0.787
{od1 asp a 87}19.991 63.382 -1.037
{cg asp a 87}P 20.713 64.472 -0.787
{od2 asp a 87}21.967 64.738 -0.780
{ca asp a 116}P 30.371 50.247 32.734
{cb asp a 116}31.858 50.384 33.234
{cg asp a 116}32.832 50.263 32.094
{od1 asp a 116}32.925 49.779 30.895
{cg asp a 116}P 32.832 50.263 32.094
{od2 asp a 116}33.858 50.973 32.352
{ca asp a 122}P 15.698 42.142 27.313
{cb asp a 122}14.081 41.891 27.180
{cg asp a 122}13.694 41.060 28.468
{od1 asp a 122}14.211 39.938 28.703
{cg asp a 122}P 13.694 41.060 28.468
{od2 asp a 122}12.925 41.681 29.255
{ca asp a 127}P 25.202 42.117 16.941
{cb asp a 127}25.300 40.543 16.551
{cg asp a 127}26.554 39.857 17.125
{od1 asp a 127}27.756 39.695 16.845
{cg asp a 127}P 26.554 39.857 17.125
{od2 asp a 127}26.213 39.154 18.287
{ca asp a 131}P 35.605 43.070 11.954
{cb asp a 131}35.447 41.520 11.556
{ca asp a 132}P 33.405 44.685 9.217
{cb asp a 132}31.965 43.998 9.335
{cg asp a 132}31.578 42.876 8.393
{od1 asp a 132}32.338 42.448 7.400
{cg asp a 132}P 31.578 42.876 8.393
{od2 asp a 132}30.380 42.432 8.783
{ca asp a 142}P 36.244 57.739 34.522
{cb asp a 142}37.339 58.134 35.596
{cg asp a 142}38.458 56.939 35.684
{od1 asp a 142}38.183 55.769 36.066
{cg asp a 142}P 38.458 56.939 35.684
{od2 asp a 142}39.516 57.464 35.243
{ca asp a 144}P 33.009 61.646 38.494
{cb asp a 144}33.760 62.623 37.479
{cg asp a 144}32.804 63.245 36.427
{od1 asp a 144}31.588 63.301 36.552
{cg asp a 144}P 32.804 63.245 36.427
{od2 asp a 144}33.471 63.737 35.515
@subgroup {E glu} dominant
@balllist {sc O} color= red radius= 0.200
{oe1 glu a 17}6.563 50.860 27.489
{oe2 glu a 17}6.418 51.078 29.674
{oe1 glu a 48}4.950 59.143 24.657
{oe2 glu a 48}4.894 56.673 24.334
{oe1 glu a 80}5.887 55.389 4.708
{oe2 glu a 80}4.908 57.246 5.752
{oe1 glu a 90}27.379 62.825 10.784
{oe2 glu a 90}27.244 60.750 10.968
{oe1 glu a 101}14.962 43.950 15.801
{oe2 glu a 101}16.467 43.910 17.551
{oe1 glu a 118}27.780 42.642 35.618
{oe2 glu a 118}29.453 43.780 36.751
{oe1 glu a 120}16.015 43.013 37.023
{oe2 glu a 120}17.805 42.368 38.428
{oe1 glu a 134}38.635 52.774 8.584
{oe2 glu a 134}40.173 50.949 8.835
{oe1 glu a 139}36.631 62.106 24.885
{oe2 glu a 139}38.458 62.155 23.973
{oe1 glu a 157}35.410 56.245 8.224
{oe2 glu a 157}35.009 57.634 10.034
@vectorlist {E sc} color= hotpink
{ca glu a 17}P 10.851 51.619 27.909
{cb glu a 17}9.476 51.014 28.166
{cg glu a 17}8.371 51.700 28.828
{cd glu a 17}6.954 51.264 28.600
{oe1 glu a 17}6.563 50.860 27.489
{cd glu a 17}P 6.954 51.264 28.600
{oe2 glu a 17}6.418 51.078 29.674
{ca glu a 48}P 8.394 59.571 25.113
{cb glu a 48}7.621 58.360 25.665
{cg glu a 48}6.800 57.553 24.996
{cd glu a 48}5.397 57.965 24.613
{oe1 glu a 48}4.950 59.143 24.657
{cd glu a 48}P 5.397 57.965 24.613
{oe2 glu a 48}4.894 56.673 24.334
{ca glu a 80}P 9.373 57.230 4.377
{cb glu a 80}8.222 56.980 5.237
{cg glu a 80}6.950 57.424 4.598
{cd glu a 80}5.789 56.576 5.039
{oe1 glu a 80}5.887 55.389 4.708
{cd glu a 80}P 5.789 56.576 5.039
{oe2 glu a 80}4.908 57.246 5.752
{ca glu a 90}P 24.396 62.534 7.746
{cb glu a 90}25.328 62.841 8.702
{cg glu a 90}25.570 61.646 9.754
{cd glu a 90}26.717 61.872 10.541
{oe1 glu a 90}27.379 62.825 10.784
{cd glu a 90}P 26.717 61.872 10.541
{oe2 glu a 90}27.244 60.750 10.968
{ca glu a 101}P 17.754 46.654 13.793
{cb glu a 101}16.863 45.629 14.381
{cg glu a 101}17.227 44.822 15.595
{cd glu a 101}16.141 44.119 16.360
{oe1 glu a 101}14.962 43.950 15.801
{cd glu a 101}P 16.141 44.119 16.360
{oe2 glu a 101}16.467 43.910 17.551
{ca glu a 118}P 25.468 46.000 34.676
{cb glu a 118}26.092 45.080 35.684
{cg glu a 118}27.696 45.064 35.581
{cd glu a 118}28.367 43.740 36.015
{oe1 glu a 118}27.780 42.642 35.618
{cd glu a 118}P 28.367 43.740 36.015
{oe2 glu a 118}29.453 43.780 36.751
{ca glu a 120}P 19.213 43.708 33.580
{cb glu a 120}18.392 43.110 34.676
{cg glu a 120}18.402 43.159 36.162
{cd glu a 120}17.311 42.820 37.236
{oe1 glu a 120}16.015 43.013 37.023
{cd glu a 120}P 17.311 42.820 37.236
{oe2 glu a 120}17.805 42.368 38.428
{ca glu a 129}P 30.944 42.020 13.859
{cb glu a 129}30.758 40.955 12.674
{cg glu a 129}30.758 39.599 13.241
{ca glu a 134}P 37.074 50.198 11.725
{cb glu a 134}37.521 50.957 10.490
{cg glu a 134}38.915 51.563 10.563
{cd glu a 134}39.316 51.805 9.188
{oe1 glu a 134}38.635 52.774 8.584
{cd glu a 134}P 39.316 51.805 9.188
{oe2 glu a 134}40.173 50.949 8.835
{ca glu a 139}P 38.244 57.666 24.488
{cb glu a 139}37.945 59.119 24.061
{cg glu a 139}38.407 60.209 24.952
{cd glu a 139}37.698 61.582 24.657
{oe1 glu a 139}36.631 62.106 24.885
{cd glu a 139}P 37.698 61.582 24.657
{oe2 glu a 139}38.458 62.155 23.973
{ca glu a 157}P 33.298 53.202 10.225
{cb glu a 157}34.310 53.936 9.504
{cg glu a 157}34.193 55.317 9.864
{cd glu a 157}34.911 56.479 9.372
{oe1 glu a 157}35.410 56.245 8.224
{cd glu a 157}P 34.911 56.479 9.372
{oe2 glu a 157}35.009 57.634 10.034
@subgroup {K lys} dominant
@balllist {sc N} color= sky radius= 0.200
{nz lys a 32}22.494 72.303 23.929
{nz lys a 38}26.791 64.617 12.858
{nz lys a 58}11.597 66.732 7.121
{nz lys a 109}31.765 60.702 11.725
{nz lys a 154}37.190 50.885 21.244
@vectorlist {K sc} color= sky
{ca lys a 32}P 23.911 66.829 21.369
{cb lys a 32}23.822 67.838 22.502
{cg lys a 32}23.272 69.243 21.980
{cd lys a 32}23.342 70.155 23.201
{ce lys a 32}22.876 71.560 22.598
{nz lys a 32}22.494 72.303 23.929
{ca lys a 38}P 20.914 66.966 11.637
{cb lys a 38}21.967 65.981 11.851
{cg lys a 38}23.436 66.151 11.851
{cd lys a 38}24.405 65.118 12.307
{ce lys a 38}25.691 65.586 12.395
{nz lys a 38}26.791 64.617 12.858
{ca lys a 58}P 14.566 67.661 12.571
{cb lys a 58}14.808 67.402 11.041
{cg lys a 58}13.298 67.176 10.512
{cd lys a 58}13.307 67.112 8.960
{ce lys a 58}11.597 66.861 8.680
{nz lys a 58}11.597 66.732 7.121
{ca lys a 76}P 5.174 54.606 9.166
{cb lys a 76}3.906 54.396 8.356
{ca lys a 106}P 22.070 50.400 5.870
{cb lys a 106}20.779 51.167 5.797
{cg lys a 106}19.646 50.739 4.789
{cd lys a 106}18.150 51.216 5.458
{ca lys a 109}P 28.940 54.760 11.085
{cb lys a 109}29.215 56.286 10.931
{cg lys a 109}30.185 57.141 10.754
{cd lys a 109}30.744 58.368 11.328
{ce lys a 109}31.275 59.531 10.593
{nz lys a 109}31.765 60.702 11.725
{ca lys a 154}P 33.676 55.099 20.133
{cb lys a 154}33.545 53.549 20.354
{cg lys a 154}34.543 53.097 21.369
{cd lys a 154}34.841 51.724 21.715
{ce lys a 154}36.132 51.167 22.451
{nz lys a 154}37.190 50.885 21.244
@subgroup {R arg} dominant
@balllist {sc N} color= sky radius= 0.200
{ne arg a 12}25.594 43.118 20.751
{nh1 arg a 12}25.011 41.205 22.046
{nh2 arg a 12}23.631 41.657 20.185
{ne arg a 33}31.345 67.144 21.590
{nh1 arg a 33}32.963 65.327 21.766
{nh2 arg a 33}31.578 65.820 23.753
{ne arg a 44}3.594 56.084 19.449
{nh1 arg a 44}1.986 57.949 20.008
{nh2 arg a 44}1.715 56.657 18.155
{ne arg a 52}14.174 68.500 25.481
{nh1 arg a 52}15.013 70.696 25.665
{nh2 arg a 52}16.225 68.839 26.460
{ne arg a 57}19.157 68.169 18.486
{nh1 arg a 57}20.252 66.966 20.295
{nh2 arg a 57}19.250 69.041 20.531
{ne arg a 71}5.439 69.986 20.516
{nh1 arg a 71}6.292 70.720 22.428
{nh2 arg a 71}5.547 68.637 22.473
{ne arg a 98}11.214 45.290 15.381
{nh1 arg a 98}13.358 44.806 13.998
{nh2 arg a 98}11.555 46.267 13.403
{ne arg a 158}28.115 47.777 7.282
{nh1 arg a 158}25.924 48.665 7.731
{nh2 arg a 158}26.498 46.687 8.584
@vectorlist {R sc} color= sky
{ca arg a 12}P 25.118 45.556 24.885
{cb arg a 12}25.258 44.894 23.466
{cg arg a 12}26.563 44.184 23.046
{cd arg a 12}26.624 43.756 21.538
{ne arg a 12}25.594 43.118 20.751
{cz arg a 12}24.764 42.037 20.935
{nh1 arg a 12}25.011 41.205 22.046
{cz arg a 12}P 24.764 42.037 20.935
{nh2 arg a 12}23.631 41.657 20.185
{ca arg a 33}P 27.299 67.677 19.729
{cb arg a 33}28.605 67.515 20.288
{cg arg a 33}29.914 67.862 19.545
{cd arg a 33}31.210 67.233 20.060
{ne arg a 33}31.345 67.144 21.590
{cz arg a 33}31.956 66.167 22.348
{nh1 arg a 33}32.963 65.327 21.766
{cz arg a 33}P 31.956 66.167 22.348
{nh2 arg a 33}31.578 65.820 23.753
{ca arg a 44}P 8.054 55.769 19.891
{cb arg a 44}6.619 55.155 19.692
{cg arg a 44}5.575 55.801 20.523
{cd arg a 44}4.642 56.770 20.428
{ne arg a 44}3.594 56.084 19.449
{cz arg a 44}2.494 56.891 19.265
{nh1 arg a 44}1.986 57.949 20.008
{cz arg a 44}P 2.494 56.891 19.265
{nh2 arg a 44}1.715 56.657 18.155
{ca arg a 52}P 9.779 66.942 23.672
{cb arg a 52}10.301 68.218 24.525
{cg arg a 52}11.694 68.274 25.003
{cd arg a 52}12.752 68.750 25.842
{ne arg a 52}14.174 68.500 25.481
{cz arg a 52}15.106 69.275 25.893
{nh1 arg a 52}15.013 70.696 25.665
{cz arg a 52}P 15.106 69.275 25.893
{nh2 arg a 52}16.225 68.839 26.460
{ca arg a 57}P 17.185 68.936 14.881
{cb arg a 57}17.525 67.782 15.764
{cg arg a 57}18.924 67.556 16.073
{cd arg a 57}19.315 67.249 17.507
{ne arg a 57}19.157 68.169 18.486
{cz arg a 57}19.590 67.919 19.692
{nh1 arg a 57}20.252 66.966 20.295
{cz arg a 57}P 19.590 67.919 19.692
{nh2 arg a 57}19.250 69.041 20.531
{ca arg a 71}P 5.971 69.582 15.911
{cb arg a 71}6.372 69.969 17.390
{cg arg a 71}5.742 71.043 18.118
{cd arg a 71}5.640 70.979 19.582
{ne arg a 71}5.439 69.986 20.516
{cz arg a 71}5.724 69.768 21.678
{nh1 arg a 71}6.292 70.720 22.428
{cz arg a 71}P 5.724 69.768 21.678
{nh2 arg a 71}5.547 68.637 22.473
{ca arg a 98}P 13.857 47.817 16.632
{cb arg a 98}12.314 47.599 16.823
{cg arg a 98}12.268 46.178 17.596
{cd arg a 98}11.583 45.088 16.904
{ne arg a 98}11.214 45.290 15.381
{cz arg a 98}12.123 45.379 14.322
{nh1 arg a 98}13.358 44.806 13.998
{cz arg a 98}P 12.123 45.379 14.322
{nh2 arg a 98}11.555 46.267 13.403
{ca arg a 158}P 31.849 50.465 8.062
{cb arg a 158}30.525 50.352 7.305
{cg arg a 158}30.189 48.786 7.231
{cd arg a 158}28.814 48.971 6.554
{ne arg a 158}28.115 47.777 7.282
{cz arg a 158}26.861 47.801 7.812
{nh1 arg a 158}25.924 48.665 7.731
{cz arg a 158}P 26.861 47.801 7.812
{nh2 arg a 158}26.498 46.687 8.584
{ca arg a 159}P 34.659 49.036 6.032
{cb arg a 159}35.899 48.487 6.547
{cg arg a 159}36.216 47.712 7.812
@group {Gly,Pro} master= {Gly,Pro} animate
@subgroup {G gly} dominant
@labellist {G labels} color= green
{ G}16.742 50.699 27.048
{"}10.944 55.058 17.618
{"}9.504 63.979 25.967
{"}17.968 72.343 16.426
{"}0.760 61.460 15.205
{"}16.029 65.255 2.611
{"}17.031 54.445 18.743
{"}15.400 52.168 20.273
{"}16.094 48.511 19.493
{"}17.581 43.788 30.160
@subgroup {P pro} dominant
@balllist {pro N} color= sky radius= 0.200
{n pro a 21}19.208 53.210 34.367
{n pro a 25}25.575 63.010 32.285
{n pro a 39}19.059 65.691 10.916
{n pro a 53}10.361 67.757 21.627
{n pro a 55}15.726 70.317 20.126
{n pro a 89}23.897 65.206 4.355
{n pro a 105}21.823 47.550 8.717
{n pro a 126}21.753 45.750 18.316
{n pro a 130}32.571 43.579 14.874
@vectorlist {P sc} color= green
{ca pro a 21}P 19.739 53.533 35.640
{cb pro a 21}19.516 52.386 36.581
{cg pro a 21}19.902 51.167 35.581
{cd pro a 21}19.427 51.765 34.338
{n pro a 21}19.208 53.210 34.367
{ca pro a 25}P 25.430 64.229 31.469
{cb pro a 25}25.719 65.344 32.285
{cg pro a 25}26.041 64.738 33.558
{cd pro a 25}25.724 63.350 33.661
{n pro a 25}25.575 63.010 32.285
{ca pro a 39}P 17.758 65.037 11.181
{cb pro a 39}17.311 64.326 9.872
{cg pro a 39}18.057 64.956 8.915
{cd pro a 39}19.455 65.279 9.578
{n pro a 39}19.059 65.691 10.916
{ca pro a 53}P 11.214 67.733 20.383
{cb pro a 53}10.646 68.670 19.346
{cg pro a 53}9.378 68.863 19.942
{cd pro a 53}9.294 68.783 21.399
{n pro a 53}10.361 67.757 21.627
{ca pro a 55}P 15.805 71.519 19.412
{cb pro a 55}16.192 72.577 20.531
{cg pro a 55}15.894 72.060 21.847
{cd pro a 55}16.118 70.446 21.605
{n pro a 55}15.726 70.317 20.126
{ca pro a 89}P 24.969 64.286 4.458
{cb pro a 89}26.148 65.150 4.870
{cg pro a 89}25.733 66.514 4.965
{cd pro a 89}24.279 66.595 4.884
{n pro a 89}23.897 65.206 4.355
{ca pro a 105}P 22.503 47.034 7.510
{cb pro a 105}21.352 46.218 6.951
{cg pro a 105}20.122 46.089 7.643
{cd pro a 105}20.327 47.074 8.842
{n pro a 105}21.823 47.550 8.717
{ca pro a 126}P 22.037 44.531 17.338
{cb pro a 126}21.599 44.951 15.977
{cg pro a 126}21.058 46.340 16.051
{cd pro a 126}20.975 46.759 17.500
{n pro a 126}21.753 45.750 18.316
{ca pro a 130}P 33.517 44.701 14.763
{cb pro a 130}33.895 45.242 16.139
{cg pro a 130}33.564 44.055 17.051
{cd pro a 130}32.496 43.126 16.294
{n pro a 130}32.571 43.579 14.874
@kinemage 4
@caption
 (B&T Fig. 1.8)
Superimposed examples of the preferred rotamers for the side-chain conformation of Leu.  The commonest, -60trans, is in gold;  the next most common, trans+60, is in cyan, and the rare ones are in pink.  (from files 1AB1, 1AMM, 1BPI, 1CTJ, 1ETN, 1IGD, 1IRN, 1NLS, 2ERL, 2SN3, 7RSA)

@onewidth
@zoom 1.00
@zslab 200
@ztran 0
@center -0.922 -1.793 0.982
@matrix
0.771637 -0.445082 -0.454398 -0.338212 0.317925 -0.885741 0.538692 0.837154 0.094790
@2viewid {top}
@2zoom 1.00
@2zslab 200
@2ztran 0
@2center -0.922 -1.793 0.982
@2matrix
0.770864 -0.388553 -0.504772 -0.137889 0.671851 -0.727740 0.621897 0.630591 0.464327
@master {H}
@group {Leu -60,t}
@subgroup {1ab1 L18} dominant
@vectorlist {mc} color= white
{n leu 18}P -0.523 0.198 -1.376
{ca leu 18}-0.003 0.028 -0.020
{c leu 18}1.534 -0.042 0.053
@vectorlist {mc H} color= gray master= {H} off
{ca leu 18}P -0.003 0.028 -0.020
{ha leu 18}-0.327 0.924 0.529
@vectorlist {sc} color= gold
{ca leu 18}P -0.003 0.028 -0.020
{cb leu 18}-0.566 -1.254 0.616
{cg leu 18}-2.029 -1.158 1.073
{cd1 leu 18}-2.454 -2.555 1.493
{cg leu 18}P -2.029 -1.158 1.073
{cd2 leu 18}-2.259 -0.131 2.155
@vectorlist {sc H} color= gray master= {H} off
{cb leu 18}P -0.566 -1.254 0.616
{1hb leu 18}-0.477 -2.076 -0.110
{cb leu 18}P -0.566 -1.254 0.616
{2hb leu 18}0.057 -1.521 1.482
{cg leu 18}P -2.029 -1.158 1.073
{hg leu 18}-2.652 -0.797 0.241
{cd1 leu 18}P -2.454 -2.555 1.493
{1hd1 leu 18}-3.500 -2.535 1.830
{cd1 leu 18}P -2.454 -2.555 1.493
{2hd1 leu 18}-2.357 -3.240 0.639
{cd1 leu 18}P -2.454 -2.555 1.493
{3hd1 leu 18}-1.811 -2.902 2.315
{cd2 leu 18}P -2.259 -0.131 2.155
{1hd2 leu 18}-3.324 -0.119 2.430
{cd2 leu 18}P -2.259 -0.131 2.155
{2hd2 leu 18}-1.655 -0.388 3.039
{cd2 leu 18}P -2.259 -0.131 2.155
{3hd2 leu 18}-1.964 0.863 1.787
@subgroup {1amm L25} dominant
@vectorlist {mc} color= white
{n leu 25}P -0.512 0.183 -1.373
{ca leu 25}-0.007 0.070 -0.004
{c leu 25}1.521 -0.055 0.042
@vectorlist {mc H} color= gray master= {H} off
{ca leu 25}P -0.007 0.070 -0.004
{ha leu 25}-0.323 0.973 0.540
@vectorlist {sc} color= gold
{ca leu 25}P -0.007 0.070 -0.004
{cb leu 25}-0.561 -1.269 0.608
{cg leu 25}-2.082 -1.121 0.875
{cd1 leu 25}-2.620 -2.574 1.086
{cg leu 25}P -2.082 -1.121 0.875
{cd2 leu 25}-2.328 -0.324 2.158
@vectorlist {sc H} color= gray master= {H} off
{cb leu 25}P -0.561 -1.269 0.608
{1hb leu 25}-0.378 -2.104 -0.083
{cb leu 25}P -0.561 -1.269 0.608
{2hb leu 25}-0.033 -1.503 1.544
{cg leu 25}P -2.082 -1.121 0.875
{hg leu 25}-2.576 -0.598 0.042
{cd1 leu 25}P -2.620 -2.574 1.086
{1hd1 leu 25}-3.702 -2.540 1.281
{cd1 leu 25}P -2.620 -2.574 1.086
{2hd1 leu 25}-2.430 -3.170 0.182
{cd1 leu 25}P -2.620 -2.574 1.086
{3hd1 leu 25}-2.107 -3.034 1.943
{cd2 leu 25}P -2.328 -0.324 2.158
{1hd2 leu 25}-3.410 -0.231 2.330
{cd2 leu 25}P -2.328 -0.324 2.158
{2hd2 leu 25}-1.866 -0.847 3.009
{cd2 leu 25}P -2.328 -0.324 2.158
{3hd2 leu 25}-1.885 0.677 2.059
@subgroup {1amm L44} dominant
@vectorlist {mc} color= white
{n leu 44}P -0.470 0.182 -1.376
{ca leu 44}-0.051 0.061 0.042
{c leu 44}1.524 -0.048 0.003
@vectorlist {mc H} color= gray master= {H} off
{ca leu 44}P -0.051 0.061 0.042
{ha leu 44}-0.427 0.902 0.644
@vectorlist {sc} color= gold
{ca leu 44}P -0.051 0.061 0.042
{cb leu 44}-0.562 -1.266 0.605
{cg leu 44}-2.074 -1.394 0.494
{cd1 leu 44}-2.506 -2.681 1.253
{cg leu 44}P -2.074 -1.394 0.494
{cd2 leu 44}-2.834 -0.173 1.055
@vectorlist {sc H} color= gray master= {H} off
{cb leu 44}P -0.562 -1.266 0.605
{1hb leu 44}-0.085 -2.098 0.067
{cb leu 44}P -0.562 -1.266 0.605
{2hb leu 44}-0.265 -1.352 1.660
{cg leu 44}P -2.074 -1.394 0.494
{hg leu 44}-2.333 -1.448 -0.574
{cd1 leu 44}P -2.506 -2.681 1.253
{1hd1 leu 44}-3.599 -2.796 1.188
{cd1 leu 44}P -2.506 -2.681 1.253
{2hd1 leu 44}-2.018 -3.555 0.800
{cd1 leu 44}P -2.506 -2.681 1.253
{3hd1 leu 44}-2.209 -2.601 2.309
{cd2 leu 44}P -2.834 -0.173 1.055
{1hd2 leu 44}-3.916 -0.332 0.943
{cd2 leu 44}P -2.834 -0.173 1.055
{2hd2 leu 44}-2.590 -0.047 2.120
{cd2 leu 44}P -2.834 -0.173 1.055
{3hd2 leu 44}-2.538 0.729 0.501
@subgroup {1amm L118} dominant
@vectorlist {mc} color= white
{n leu 118 }P -0.481 0.182 -1.391
{ca leu 118 }-0.032 0.083 0.045
{c leu 118 }1.507 -0.060 0.012
@vectorlist {sc} color= gold
{ca eu 118 }P -0.032 0.083 0.045
{cb leu 118}-0.553 -1.275 0.607
{cg leu 118 }-2.036 -1.293 0.846
{cd1 leu 118 }-2.521 -2.654 1.334
@subgroup {1bpi L29} dominant
@vectorlist {mc} color= white
{n leu 29}P -0.472 0.197 -1.376
{ca leu 29}-0.048 0.052 0.013
{c leu 29}1.520 -0.048 0.013
@vectorlist {mc H} color= gray master= {H} off
{ca leu 29}P -0.048 0.052 0.013
{ha leu 29}-0.439 0.903 0.590
@vectorlist {sc} color= gold
{ca leu 29}P -0.048 0.052 0.013
{cb leu 29}-0.559 -1.271 0.623
{cg leu 29}-2.075 -1.267 0.758
{cd1 leu 29}-2.562 -2.670 1.112
{cg leu 29}P -2.075 -1.267 0.758
{cd2 leu 29}-2.498 -0.259 1.831
@vectorlist {sc H} color= gray master= {H} off
{cb leu 29}P -0.559 -1.271 0.623
{1hb leu 29}-0.247 -2.114 -0.010
{cb leu 29}P -0.559 -1.271 0.623
{2hb leu 29}-0.101 -1.423 1.611
{cg leu 29}P -2.075 -1.267 0.758
{hg leu 29}-2.530 -0.967 -0.199
{cd1 leu 29}P -2.562 -2.670 1.112
{1hd1 leu 29}-3.658 -2.665 1.209
{cd1 leu 29}P -2.562 -2.670 1.112
{2hd1 leu 29}-2.268 -3.373 0.318
{cd1 leu 29}P -2.562 -2.670 1.112
{3hd1 leu 29}-2.112 -2.985 2.066
{cd2 leu 29}P -2.498 -0.259 1.831
{1hd2 leu 29}-3.594 -0.260 1.924
{cd2 leu 29}P -2.498 -0.259 1.831
{2hd2 leu 29}-2.049 -0.538 2.796
{cd2 leu 29}P -2.498 -0.259 1.831
{3hd2 leu 29}-2.157 0.747 1.546
@subgroup {1bpi L6} dominant
@vectorlist {mc} color= white
{n leu 6}P -0.477 0.215 -1.389
{ca leu 6}-0.047 0.023 0.004
{c leu 6}1.521 -0.044 0.021
@vectorlist {mc H} color= gray master= {H} off
{ca leu 6}P -0.047 0.023 0.004
{ha leu 6}-0.460 0.863 0.580
@vectorlist {sc} color= gold
{ca leu 6}P -0.047 0.023 0.004
{cb leu 6}-0.555 -1.264 0.637
{cg leu 6}-2.066 -1.455 0.447
{cd1 leu 6}-2.454 -2.819 1.039
{cg leu 6}P -2.066 -1.455 0.447
{cd2 leu 6}-2.803 -0.323 1.172
@vectorlist {sc H} color= gray master= {H} off
{cb leu 6}P -0.555 -1.264 0.637
{1hb leu 6}-0.023 -2.121 0.198
{cb leu 6}P -0.555 -1.264 0.637
{2hb leu 6}-0.322 -1.257 1.712
{cg leu 6}P -2.066 -1.455 0.447
{hg leu 6}-2.339 -1.428 -0.618
{cd1 leu 6}P -2.454 -2.819 1.039
{1hd1 leu 6}-3.535 -2.979 0.915
{cd1 leu 6}P -2.454 -2.819 1.039
{2hd1 leu 6}-1.902 -3.615 0.518
{cd1 leu 6}P -2.454 -2.819 1.039
{3hd1 leu 6}-2.200 -2.840 2.110
{cd2 leu 6}P -2.803 -0.323 1.172
{1hd2 leu 6}-3.889 -0.450 1.043
{cd2 leu 6}P -2.803 -0.323 1.172
{2hd2 leu 6}-2.556 -0.351 2.244
{cd2 leu 6}P -2.803 -0.323 1.172
{3hd2 leu 6}-2.494 0.645 0.751
@subgroup {1ctj L32} dominant
@vectorlist {mc} color= white
{n leu 32}P -0.520 0.199 -1.365
{ca leu 32}0.005 0.005 -0.025
{c leu 32}1.535 -0.027 0.048
@vectorlist {mc H} color= gray master= {H} off
{ca leu 32}P 0.005 0.005 -0.025
{ha leu 32}-0.313 0.892 0.543
@vectorlist {sc} color= gold
{ca leu 32}P 0.005 0.005 -0.025
{cb leu 32}-0.579 -1.247 0.616
{cg leu 32}-2.090 -1.355 0.664
{cd1 leu 32}-2.521 -2.561 1.486
{cg leu 32}P -2.090 -1.355 0.664
{cd2 leu 32}-2.776 -0.104 1.141
@vectorlist {sc H} color= gray master= {H} off
{cb leu 32}P -0.579 -1.247 0.616
{1hb leu 32}-0.192 -2.122 0.072
{cb leu 32}P -0.579 -1.247 0.616
{2hb leu 32}-0.199 -1.314 1.645
{cg leu 32}P -2.090 -1.355 0.664
{hg leu 32}-2.415 -1.495 -0.377
{cd1 leu 32}P -2.521 -2.561 1.486
{1hd1 leu 32}-3.620 -2.618 1.507
{cd1 leu 32}P -2.521 -2.561 1.486
{2hd1 leu 32}-2.115 -3.478 1.034
{cd1 leu 32}P -2.521 -2.561 1.486
{3hd1 leu 32}-2.140 -2.460 2.513
{cd2 leu 32}P -2.776 -0.104 1.141
{1hd2 leu 32}-3.865 -0.263 1.148
{cd2 leu 32}P -2.776 -0.104 1.141
{2hd2 leu 32}-2.435 0.137 2.158
{cd2 leu 32}P -2.776 -0.104 1.141
{3hd2 leu 32}-2.531 0.729 0.466
@subgroup {1ctj L4} dominant
@vectorlist {mc} color= white
{n leu 4}P -0.513 0.196 -1.366
{ca leu 4}0.006 0.023 -0.019
{c leu 4}1.524 -0.033 0.043
@vectorlist {mc H} color= gray master= {H} off
{ca leu 4}P 0.006 0.023 -0.019
{ha leu 4}-0.309 0.913 0.546
@vectorlist {sc} color= gold
{ca leu 4}P 0.006 0.023 -0.019
{cb leu 4}-0.576 -1.255 0.616
{cg leu 4}-2.088 -1.316 0.794
{cd1 leu 4}-2.423 -2.670 1.414
{cg leu 4}P -2.088 -1.316 0.794
{cd2 leu 4}-2.558 -0.117 1.616
@vectorlist {sc H} color= gray master= {H} off
{cb leu 4}P -0.576 -1.255 0.616
{1hb leu 4}-0.271 -2.113 -0.002
{cb leu 4}P -0.576 -1.255 0.616
{2hb leu 4}-0.110 -1.388 1.604
{cg leu 4}P -2.088 -1.316 0.794
{hg leu 4}-2.627 -1.243 -0.163
{cd1 leu 4}P -2.423 -2.670 1.414
{1hd1 leu 4}-3.510 -2.749 1.558
{cd1 leu 4}P -2.423 -2.670 1.414
{2hd1 leu 4}-2.083 -3.474 0.745
{cd1 leu 4}P -2.423 -2.670 1.414
{3hd1 leu 4}-1.917 -2.763 2.386
{cd2 leu 4}P -2.558 -0.117 1.616
{1hd2 leu 4}-3.649 -0.164 1.743
{cd2 leu 4}P -2.558 -0.117 1.616
{2hd2 leu 4}-2.074 -0.137 2.603
{cd2 leu 4}P -2.558 -0.117 1.616
{3hd2 leu 4}-2.289 0.813 1.096
@subgroup {1ctj L68} dominant
@vectorlist {mc} color= white
{n leu 68}P -0.446 0.236 -1.358
{ca leu 68}-0.025 0.010 0.003
{c leu 68}1.498 -0.082 -0.048
@vectorlist {mc H} color= gray master= {H} off
{ca leu 68}P -0.025 0.010 0.003
{ha leu 68}-0.411 0.837 0.618
@vectorlist {sc} color= gold
{ca leu 68}P -0.025 0.010 0.003
{cb leu 68}-0.587 -1.234 0.676
{cg leu 68}-2.094 -1.230 0.900
{cd1 leu 68}-2.625 -2.549 1.433
{cg leu 68}P -2.094 -1.230 0.900
{cd2 leu 68}-2.485 -0.163 1.916
@vectorlist {sc H} color= gray master= {H} off
{cb leu 68}P -0.587 -1.234 0.676
{1hb leu 68}-0.327 -2.110 0.064
{cb leu 68}P -0.587 -1.234 0.676
{2hb leu 68}-0.089 -1.362 1.648
{cg leu 68}P -2.094 -1.230 0.900
{hg leu 68}-2.531 -1.035 -0.090
{cd1 leu 68}P -2.625 -2.549 1.433
{1hd1 leu 68}-3.714 -2.478 1.571
{cd1 leu 68}P -2.625 -2.549 1.433
{2hd1 leu 68}-2.399 -3.352 0.716
{cd1 leu 68}P -2.625 -2.549 1.433
{3hd1 leu 68}-2.147 -2.774 2.397
{cd2 leu 68}P -2.485 -0.163 1.916
{1hd2 leu 68}-3.575 -0.178 2.062
{cd2 leu 68}P -2.485 -0.163 1.916
{2hd2 leu 68}-1.983 -0.367 2.873
{cd2 leu 68}P -2.485 -0.163 1.916
{3hd2 leu 68}-2.179 0.826 1.545
@subgroup {1etn L8} dominant
@vectorlist {mc} color= white
{n leu 8}P -0.482 0.210 -1.363
{ca leu 8}-0.021 0.016 -0.025
{c leu 8}1.521 -0.028 0.024
@vectorlist {mc H} color= gray master= {H} off
{ca leu 8}P -0.021 0.016 -0.025
{ha leu 8}-0.398 0.865 0.564
@vectorlist {sc} color= gold
{ca leu 8}P -0.021 0.016 -0.025
{cb leu 8}-0.578 -1.268 0.637
{cg leu 8}-2.107 -1.441 0.564
{cd1 leu 8}-2.574 -2.771 1.056
{cg leu 8}P -2.107 -1.441 0.564
{cd2 leu 8}-2.827 -0.427 1.161
@vectorlist {sc H} color= gray master= {H} off
{cb leu 8}P -0.578 -1.268 0.637
{1hb leu 8}-0.089 -2.138 0.174
{cb leu 8}P -0.578 -1.268 0.637
{2hb leu 8}-0.297 -1.277 1.701
{cg leu 8}P -2.107 -1.441 0.564
{hg leu 8}-2.346 -1.390 -0.509
{cd1 leu 8}P -2.574 -2.771 1.056
{1hd1 leu 8}-1.881 -3.036 1.868
{cd1 leu 8}P -2.574 -2.771 1.056
{2hd1 leu 8}-3.584 -3.191 1.177
{cd1 leu 8}P -2.574 -2.771 1.056
{3hd1 leu 8}-2.497 -3.510 0.245
{cd2 leu 8}P -2.827 -0.427 1.161
{1hd2 leu 8}-2.369 -0.290 2.151
{cd2 leu 8}P -2.827 -0.427 1.161
{2hd2 leu 8}-2.800 0.521 0.604
{cd2 leu 8}P -2.827 -0.427 1.161
{3hd2 leu 8}-3.884 -0.697 1.302
@subgroup {1irn L41} dominant
@vectorlist {mc} color= white
{n leu 41}P -0.506 0.200 -1.350
{ca leu 41}0.027 -0.003 -0.035
{c leu 41}1.517 -0.014 0.036
@vectorlist {mc H} color= gray master= {H} off
{ca leu 41}P 0.027 -0.003 -0.035
{ha leu 41}-0.304 0.857 0.566
@vectorlist {sc} color= gold
{ca leu 41}P 0.027 -0.003 -0.035
{cb leu 41}-0.597 -1.254 0.622
{cg leu 41}-2.121 -1.130 0.886
{cd1 leu 41}-2.640 -2.383 1.643
{cg leu 41}P -2.121 -1.130 0.886
{cd2 leu 41}-2.619 0.084 1.557
@vectorlist {sc H} color= gray master= {H} off
{cb leu 41}P -0.597 -1.254 0.622
{1hb leu 41}-0.419 -2.122 -0.029
{cb leu 41}P -0.597 -1.254 0.622
{2hb leu 41}-0.087 -1.443 1.578
{cg leu 41}P -2.121 -1.130 0.886
{hg leu 41}-2.602 -1.150 -0.103
{cd1 leu 41}P -2.640 -2.383 1.643
{1hd1 leu 41}-2.271 -3.291 1.145
{cd1 leu 41}P -2.640 -2.383 1.643
{2hd1 leu 41}-2.277 -2.360 2.681
{cd1 leu 41}P -2.640 -2.383 1.643
{3hd1 leu 41}-3.740 -2.383 1.639
{cd2 leu 41}P -2.619 0.084 1.557
{1hd2 leu 41}-2.364 0.968 0.954
{cd2 leu 41}P -2.619 0.084 1.557
{2hd2 leu 41}-3.711 0.020 1.670
{cd2 leu 41}P -2.619 0.084 1.557
{3hd2 leu 41}-2.154 0.172 2.550
@subgroup {1nls L85} dominant
@vectorlist {mc} color= white
{n leu 85}P -0.510 0.183 -1.372
{ca leu 85}-0.005 0.051 0.004
{c leu 85}1.515 -0.050 0.039
@vectorlist {sc} color= gold
{ca leu 85}P -0.005 0.051 0.004
{cb leu 85}-0.559 -1.254 0.601
{cg leu 85}-2.079 -1.242 0.926
{cd1 leu 85}-2.599 -2.672 1.122
{cg leu 85}P -2.079 -1.242 0.926
{cd2 leu 85}-2.404 -0.351 2.098
@subgroup {2erl L18} dominant
@vectorlist {mc} color= white
{n leu 18}P -0.517 0.206 -1.354
{ca leu 18}0.001 -0.014 -0.044
{c leu 18}1.524 -0.029 0.054
@vectorlist {mc H} color= gray master= {H} off
{ca leu 18}P 0.001 -0.014 -0.044
{ha leu 18}-0.334 0.842 0.561
@vectorlist {sc} color= gold
{ca leu 18}P 0.001 -0.014 -0.044
{cb leu 18}-0.567 -1.233 0.617
{cg leu 18}-2.082 -1.225 0.751
{cd1 leu 18}-2.512 -2.617 1.320
{cg leu 18}P -2.082 -1.225 0.751
{cd2 leu 18}-2.604 -0.187 1.677
@vectorlist {sc H} color= gray master= {H} off
{cb leu 18}P -0.567 -1.233 0.617
{1hb leu 18}-0.269 -2.119 0.037
{cb leu 18}P -0.567 -1.233 0.617
{2hb leu 18}-0.124 -1.327 1.619
{cg leu 18}P -2.082 -1.225 0.751
{hg leu 18}-2.533 -1.084 -0.243
{cd1 leu 18}P -2.512 -2.617 1.320
{1hd1 leu 18}-2.138 -3.414 0.659
{cd1 leu 18}P -2.512 -2.617 1.320
{2hd1 leu 18}-2.088 -2.747 2.326
{cd1 leu 18}P -2.512 -2.617 1.320
{3hd1 leu 18}-3.609 -2.668 1.373
{cd2 leu 18}P -2.604 -0.187 1.677
{1hd2 leu 18}-2.303 0.808 1.320
{cd2 leu 18}P -2.604 -0.187 1.677
{2hd2 leu 18}-3.703 -0.247 1.714
{cd2 leu 18}P -2.604 -0.187 1.677
{3hd2 leu 18}-2.193 -0.354 2.683
@subgroup {2sn3 L19} dominant
@vectorlist {mc} color= white
{n leu 19}P -0.499 0.174 -1.362
{ca leu 19}0.002 0.021 0.032
{c leu 19}1.523 -0.025 0.016
@vectorlist {mc H} color= gray master= {H} off
{ca leu 19}P 0.002 0.021 0.032
{ha leu 19}-0.280 0.955 0.539
@vectorlist {sc} color= gold
{ca leu 19}P 0.002 0.021 0.032
{cb leu 19}-0.585 -1.241 0.586
{cg leu 19}-2.116 -1.357 0.726
{cd1 leu 19}-2.416 -2.710 1.282
{cg leu 19}P -2.116 -1.357 0.726
{cd2 leu 19}-2.613 -0.244 1.567
@vectorlist {sc H} color= gray master= {H} off
{cb leu 19}P -0.585 -1.241 0.586
{1hb leu 19}-0.236 -2.110 0.009
{cb leu 19}P -0.585 -1.241 0.586
{2hb leu 19}-0.175 -1.418 1.591
{cg leu 19}P -2.116 -1.357 0.726
{hg leu 19}-2.547 -1.206 -0.274
{cd1 leu 19}P -2.416 -2.710 1.282
{1hd1 leu 19}-1.909 -2.798 2.254
{cd1 leu 19}P -2.416 -2.710 1.282
{2hd1 leu 19}-3.496 -2.792 1.476
{cd1 leu 19}P -2.416 -2.710 1.282
{3hd1 leu 19}-2.103 -3.509 0.595
{cd2 leu 19}P -2.613 -0.244 1.567
{1hd2 leu 19}-1.947 -0.109 2.432
{cd2 leu 19}P -2.613 -0.244 1.567
{2hd2 leu 19}-2.543 0.716 1.033
{cd2 leu 19}P -2.613 -0.244 1.567
{3hd2 leu 19}-3.611 -0.336 2.020
@subgroup {2sn3 L5} dominant
@vectorlist {mc} color= white
{n leu 5}P -0.462 0.199 -1.354
{ca leu 5}-0.037 0.007 0.005
{c leu 5}1.538 -0.011 -0.004
@vectorlist {mc H} color= gray master= {H} off
{ca leu 5}P -0.037 0.007 0.005
{ha leu 5}-0.370 0.879 0.586
@vectorlist {sc} color= gold
{ca leu 5}P -0.037 0.007 0.005
{cb leu 5}-0.598 -1.265 0.626
{cg leu 5}-2.108 -1.383 0.815
{cd1 leu 5}-2.353 -2.828 1.299
{cg leu 5}P -2.108 -1.383 0.815
{cd2 leu 5}-2.642 -0.363 1.780
@vectorlist {sc H} color= gray master= {H} off
{cb leu 5}P -0.598 -1.265 0.626
{1hb leu 5}-0.133 -2.155 0.177
{cb leu 5}P -0.598 -1.265 0.626
{2hb leu 5}-0.256 -1.253 1.671
{cg leu 5}P -2.108 -1.383 0.815
{hg leu 5}-2.605 -1.225 -0.153
{cd1 leu 5}P -2.353 -2.828 1.299
{1hd1 leu 5}-1.678 -3.533 0.794
{cd1 leu 5}P -2.353 -2.828 1.299
{2hd1 leu 5}-2.126 -2.840 2.376
{cd1 leu 5}P -2.353 -2.828 1.299
{3hd1 leu 5}-3.397 -3.102 1.092
{cd2 leu 5}P -2.642 -0.363 1.780
{1hd2 leu 5}-2.257 -0.345 2.810
{cd2 leu 5}P -2.642 -0.363 1.780
{2hd2 leu 5}-2.661 0.607 1.262
{cd2 leu 5}P -2.642 -0.363 1.780
{3hd2 leu 5}-3.681 -0.683 1.943
@subgroup {7rsa L35} dominant
@vectorlist {mc} color= white
{n leu 35}P -0.524 0.209 -1.379
{ca leu 35}0.031 -0.018 -0.018
{c leu 35}1.539 -0.007 0.042
@vectorlist {mc H} color= gray master= {H} off
{ca leu 35}P 0.031 -0.018 -0.018
{ha leu 35}-0.307 0.833 0.592
@vectorlist {sc} color= gold
{ca leu 35}P 0.031 -0.018 -0.018
{cb leu 35}-0.605 -1.255 0.628
{cg leu 35}-2.166 -1.183 0.591
{cd1 leu 35}-2.730 -2.451 1.161
{cg leu 35}P -2.166 -1.183 0.591
{cd2 leu 35}-2.774 0.035 1.188
@vectorlist {sc H} color= gray master= {H} off
{cb leu 35}P -0.605 -1.255 0.628
{1hb leu 35}-0.313 -2.153 0.064
{cb leu 35}P -0.605 -1.255 0.628
{2hb leu 35}-0.308 -1.343 1.684
{cg leu 35}P -2.166 -1.183 0.591
{hg leu 35}-2.450 -1.169 -0.471
{cd1 leu 35}P -2.730 -2.451 1.161
{1hd1 leu 35}-2.179 -3.326 0.786
{cd1 leu 35}P -2.730 -2.451 1.161
{2hd1 leu 35}-2.657 -2.414 2.258
{cd1 leu 35}P -2.730 -2.451 1.161
{3hd1 leu 35}-3.774 -2.535 0.824
{cd2 leu 35}P -2.774 0.035 1.188
{1hd2 leu 35}-2.492 0.974 0.689
{cd2 leu 35}P -2.774 0.035 1.188
{2hd2 leu 35}-3.868 -0.019 1.086
{cd2 leu 35}P -2.774 0.035 1.188
{3hd2 leu 35}-2.545 0.133 2.260
@group {Leu t,+60}
@subgroup {1amm L145} dominant
@vectorlist {mc} color= white
{n leu 145}P -0.508 0.180 -1.367
{ca leu 145}0.015 0.023 0.020
{c leu 145}1.527 -0.022 0.024
@vectorlist {mc H} color= gray master= {H} off
{ca leu 145}P 0.015 0.023 0.020
{ha leu 145}-0.269 0.884 0.643
@vectorlist {sc} color= cyan
{ca leu 145}P 0.015 0.023 0.020
{cb leu 145}-0.593 -1.251 0.597
{cg leu 145}-0.005 -1.553 2.003
{cd1 leu 145}-0.469 -0.518 3.061
{cg leu 145}P -0.005 -1.553 2.003
{cd2 leu 145}-0.578 -2.957 2.359
@vectorlist {sc H} color= gray master= {H} off
{cb leu 145}P -0.593 -1.251 0.597
{1hb leu 145}-1.685 -1.143 0.666
{cb leu 145}P -0.593 -1.251 0.597
{2hb leu 145}-0.394 -2.096 -0.078
{cg leu 145}P -0.005 -1.553 2.003
{hg leu 145}1.094 -1.512 1.998
{cd1 leu 145}P -0.469 -0.518 3.061
{1hd1 leu 145}-0.031 -0.770 4.038
{cd1 leu 145}P -0.469 -0.518 3.061
{2hd1 leu 145}-0.140 0.487 2.760
{cd1 leu 145}P -0.469 -0.518 3.061
{3hd1 leu 145}-1.566 -0.537 3.137
{cd2 leu 145}P -0.578 -2.957 2.359
{1hd2 leu 145}-0.213 -3.262 3.352
{cd2 leu 145}P -0.578 -2.957 2.359
{2hd2 leu 145}-1.677 -2.913 2.371
{cd2 leu 145}P -0.578 -2.957 2.359
{3hd2 leu 145}-0.249 -3.689 1.608
@subgroup {1amm L80} dominant
@vectorlist {mc} color= white
{n leu 80}P -0.467 0.172 -1.365
{ca leu 80}-0.017 0.048 0.056
{c leu 80}1.515 -0.026 -0.012
@vectorlist {mc H} color= gray master= {H} off
{ca leu 80}P -0.017 0.048 0.056
{ha leu 80}-0.341 0.878 0.702
@vectorlist {sc} color= cyan
{ca leu 80}P -0.017 0.048 0.056
{cb leu 80}-0.591 -1.264 0.595
{cg leu 80}-0.092 -1.614 1.995
{cd1 leu 80}-0.284 -0.492 3.017
{cg leu 80}P -0.092 -1.614 1.995
{cd2 leu 80}-0.833 -2.878 2.473
@vectorlist {sc H} color= gray master= {H} off
{cb leu 80}P -0.591 -1.264 0.595
{1hb leu 80}-1.689 -1.197 0.611
{cb leu 80}P -0.591 -1.264 0.595
{2hb leu 80}-0.329 -2.080 -0.094
{cg leu 80}P -0.092 -1.614 1.995
{hg leu 80}0.993 -1.779 1.924
{cd1 leu 80}P -0.284 -0.492 3.017
{1hd1 leu 80}0.097 -0.817 3.996
{cd1 leu 80}P -0.284 -0.492 3.017
{2hd1 leu 80}0.266 0.402 2.688
{cd1 leu 80}P -0.284 -0.492 3.017
{3hd1 leu 80}-1.354 -0.252 3.102
{cd2 leu 80}P -0.833 -2.878 2.473
{1hd2 leu 80}-0.486 -3.147 3.482
{cd2 leu 80}P -0.833 -2.878 2.473
{2hd2 leu 80}-1.915 -2.683 2.498
{cd2 leu 80}P -0.833 -2.878 2.473
{3hd2 leu 80}-0.626 -3.709 1.782
@subgroup {1ctj L41} dominant
@vectorlist {mc} color= white
{n leu 41}P -0.464 0.202 -1.369
{ca leu 41}-0.013 0.019 0.015
{c leu 41}1.497 -0.026 0.001
@vectorlist {mc H} color= gray master= {H} off
{ca leu 41}P -0.013 0.019 0.015
{ha leu 41}-0.374 0.853 0.635
@vectorlist {sc} color= cyan
{ca leu 41}P -0.013 0.019 0.015
{cb leu 41}-0.579 -1.264 0.626
{cg leu 41}-0.117 -1.559 2.042
{cd1 leu 41}-0.592 -0.466 3.043
{cg leu 41}P -0.117 -1.559 2.042
{cd2 leu 41}-0.565 -2.888 2.600
@vectorlist {sc H} color= gray master= {H} off
{cb leu 41}P -0.579 -1.264 0.626
{1hb leu 41}-1.677 -1.202 0.621
{cb leu 41}P -0.579 -1.264 0.626
{2hb leu 41}-0.302 -2.112 -0.018
{cg leu 41}P -0.117 -1.559 2.042
{hg leu 41}0.979 -1.578 1.943
{cd1 leu 41}P -0.592 -0.466 3.043
{1hd1 leu 41}-0.238 -0.716 4.055
{cd1 leu 41}P -0.592 -0.466 3.043
{2hd1 leu 41}-0.184 0.510 2.743
{cd1 leu 41}P -0.592 -0.466 3.043
{3hd1 leu 41}-1.691 -0.420 3.042
{cd2 leu 41}P -0.565 -2.888 2.600
{1hd2 leu 41}-0.180 -3.004 3.625
{cd2 leu 41}P -0.565 -2.888 2.600
{2hd2 leu 41}-1.664 -2.928 2.615
{cd2 leu 41}P -0.565 -2.888 2.600
{3hd2 leu 41}-0.178 -3.701 1.969
@subgroup {1ctj L6} dominant
@vectorlist {mc} color= white
{n leu 6}P -0.490 0.211 -1.381
{ca leu 6}0.000 0.005 -0.003
{c leu 6}1.521 -0.019 0.021
@vectorlist {mc H} color= gray master= {H} off
{ca leu 6}P 0.000 0.005 -0.003
{ha leu 6}-0.345 0.855 0.605
@vectorlist {sc} color= cyan
{ca leu 6}P 0.000 0.005 -0.003
{cb leu 6}-0.590 -1.267 0.636
{cg leu 6}-0.091 -1.667 2.028
{cd1 leu 6}-0.517 -0.572 2.985
{cg leu 6}P -0.091 -1.667 2.028
{cd2 leu 6}-0.602 -3.029 2.497
@vectorlist {sc H} color= gray master= {H} off
{cb leu 6}P -0.590 -1.267 0.636
{1hb leu 6}-1.681 -1.143 0.691
{cb leu 6}P -0.590 -1.267 0.636
{2hb leu 6}-0.396 -2.108 -0.047
{cg leu 6}P -0.091 -1.667 2.028
{hg leu 6}1.004 -1.776 1.993
{cd1 leu 6}P -0.517 -0.572 2.985
{1hd1 leu 6}-0.177 -0.820 4.002
{cd1 leu 6}P -0.517 -0.572 2.985
{2hd1 leu 6}-0.070 0.383 2.673
{cd1 leu 6}P -0.517 -0.572 2.985
{3hd1 leu 6}-1.613 -0.484 2.976
{cd2 leu 6}P -0.602 -3.029 2.497
{1hd2 leu 6}-0.203 -3.246 3.499
{cd2 leu 6}P -0.602 -3.029 2.497
{2hd2 leu 6}-1.701 -3.015 2.535
{cd2 leu 6}P -0.602 -3.029 2.497
{3hd2 leu 6}-0.271 -3.808 1.794
@subgroup {1igd L10} dominant
@vectorlist {mc} color= white
{n leu 10}P -0.463 0.206 -1.367
{ca leu 10}-0.026 0.016 0.005
{c leu 10}1.514 -0.023 0.003
@vectorlist {mc H} color= gray master= {H} off
{ca leu 10}P -0.026 0.016 0.005
{ha leu 10}-0.407 0.848 0.616
@vectorlist {sc} color= cyan
{ca leu 10}P -0.026 0.016 0.005
{cb leu 10}-0.584 -1.268 0.632
{cg leu 10}-0.063 -1.541 2.044
{cd1 leu 10}-0.566 -0.478 3.033
{cg leu 10}P -0.063 -1.541 2.044
{cd2 leu 10}-0.531 -2.932 2.487
@vectorlist {sc H} color= gray master= {H} off
{cb leu 10}P -0.584 -1.268 0.632
{1hb leu 10}-1.682 -1.204 0.662
{cb leu 10}P -0.584 -1.268 0.632
{2hb leu 10}-0.329 -2.122 -0.013
{cg leu 10}P -0.063 -1.541 2.044
{hg leu 10}1.036 -1.499 2.032
{cd1 leu 10}P -0.566 -0.478 3.033
{1hd1 leu 10}-0.178 -0.698 4.038
{cd1 leu 10}P -0.566 -0.478 3.033
{2hd1 leu 10}-0.215 0.515 2.714
{cd1 leu 10}P -0.566 -0.478 3.033
{3hd1 leu 10}-1.665 -0.488 3.055
{cd2 leu 10}P -0.531 -2.932 2.487
{1hd2 leu 10}-0.161 -3.137 3.502
{cd2 leu 10}P -0.531 -2.932 2.487
{2hd2 leu 10}-1.630 -2.969 2.483
{cd2 leu 10}P -0.531 -2.932 2.487
{3hd2 leu 10}-0.137 -3.690 1.794
@subgroup {1igd L17} dominant
@vectorlist {mc} color= white
{n leu 17}P -0.485 0.173 -1.350
{ca leu 17}0.011 0.027 0.024
{c leu 17}1.516 -0.016 0.005
@vectorlist {mc H} color= gray master= {H} off
{ca leu 17}P 0.011 0.027 0.024
{ha leu 17}-0.279 0.876 0.661
@vectorlist {sc} color= cyan
{ca leu 17}P 0.011 0.027 0.024
{cb leu 17}-0.600 -1.254 0.594
{cg leu 17}-0.088 -1.697 1.958
{cd1 leu 17}-0.335 -0.608 3.000
{cg leu 17}P -0.088 -1.697 1.958
{cd2 leu 17}-0.804 -2.967 2.384
@vectorlist {sc H} color= gray master= {H} off
{cb leu 17}P -0.600 -1.254 0.594
{1hb leu 17}-1.690 -1.117 0.662
{cb leu 17}P -0.600 -1.254 0.594
{2hb leu 17}-0.423 -2.070 -0.123
{cg leu 17}P -0.088 -1.697 1.958
{hg leu 17}0.993 -1.884 1.882
{cd1 leu 17}P -0.335 -0.608 3.000
{1hd1 leu 17}0.040 -0.943 3.978
{cd1 leu 17}P -0.335 -0.608 3.000
{2hd1 leu 17}0.190 0.312 2.702
{cd1 leu 17}P -0.335 -0.608 3.000
{3hd1 leu 17}-1.415 -0.406 3.072
{cd2 leu 17}P -0.804 -2.967 2.384
{1hd2 leu 17}-0.432 -3.286 3.370
{cd2 leu 17}P -0.804 -2.967 2.384
{2hd2 leu 17}-1.886 -2.777 2.445
{cd2 leu 17}P -0.804 -2.967 2.384
{3hd2 leu 17}-0.613 -3.762 1.648
@subgroup {2sn3 L60 tp} dominant
@vectorlist {mc} color= white
{n leu 60}P -0.490 0.189 -1.366
{ca leu 60}0.005 0.016 0.017
{c leu 60}1.534 -0.010 0.009
@vectorlist {mc H} color= gray master= {H} off
{ca leu 60}P 0.005 0.016 0.017
{ha leu 60}-0.390 0.878 0.574
@vectorlist {sc} color= cyan
{ca leu 60}P 0.005 0.016 0.017
{cb leu 60}-0.608 -1.265 0.613
{cg leu 60}-0.375 -1.557 2.055
{cd1 leu 60}-1.135 -0.544 2.870
{cg leu 60}P -0.375 -1.557 2.055
{cd2 leu 60}-0.772 -2.968 2.452
@vectorlist {sc H} color= gray master= {H} off
{cb leu 60}P -0.608 -1.265 0.613
{1hb leu 60}-1.701 -1.232 0.505
{cb leu 60}P -0.608 -1.265 0.613
{2hb leu 60}-0.282 -2.184 0.105
{cg leu 60}P -0.375 -1.557 2.055
{hg leu 60}0.716 -1.506 2.193
{cd1 leu 60}P -1.135 -0.544 2.870
{1hd1 leu 60}-0.945 0.501 2.583
{cd1 leu 60}P -1.135 -0.544 2.870
{2hd1 leu 60}-2.197 -0.727 2.654
{cd1 leu 60}P -1.135 -0.544 2.870
{3hd1 leu 60}-1.042 -0.821 3.931
{cd2 leu 60}P -0.772 -2.968 2.452
{1hd2 leu 60}-1.792 -3.263 2.166
{cd2 leu 60}P -0.772 -2.968 2.452
{2hd2 leu 60}-0.022 -3.635 2.002
{cd2 leu 60}P -0.772 -2.968 2.452
{3hd2 leu 60}-0.584 -3.105 3.527
@subgroup {7rsa L51} dominant
@vectorlist {mc} color= white
{n leu 51}P -0.480 0.209 -1.371
{ca leu 51}0.004 0.001 -0.001
{c leu 51}1.512 -0.014 0.012
@vectorlist {mc H} color= gray master= {H} off
{ca leu 51}P 0.004 0.001 -0.001
{ha leu 51}-0.347 0.863 0.583
@vectorlist {sc} color= cyan
{ca leu 51}P 0.004 0.001 -0.001
{cb leu 51}-0.595 -1.266 0.634
{cg leu 51}-0.165 -1.587 2.042
{cd1 leu 51}-0.579 -0.553 3.033
{cg leu 51}P -0.165 -1.587 2.042
{cd2 leu 51}-0.681 -2.956 2.457
@vectorlist {sc H} color= gray master= {H} off
{cb leu 51}P -0.595 -1.266 0.634
{1hb leu 51}-1.690 -1.164 0.641
{cb leu 51}P -0.595 -1.266 0.634
{2hb leu 51}-0.350 -2.116 -0.021
{cg leu 51}P -0.165 -1.587 2.042
{hg leu 51}0.930 -1.696 2.026
{cd1 leu 51}P -0.579 -0.553 3.033
{1hd1 leu 51}-0.240 0.464 2.785
{cd1 leu 51}P -0.579 -0.553 3.033
{2hd1 leu 51}-1.673 -0.582 3.148
{cd1 leu 51}P -0.579 -0.553 3.033
{3hd1 leu 51}-0.135 -0.812 4.006
{cd2 leu 51}P -0.681 -2.956 2.457
{1hd2 leu 51}-1.772 -3.020 2.327
{cd2 leu 51}P -0.681 -2.956 2.457
{2hd2 leu 51}-0.232 -3.716 1.801
{cd2 leu 51}P -0.681 -2.956 2.457
{3hd2 leu 51}-0.408 -3.170 3.500
@group {Leu -60,+60}
@subgroup {1amm L57} dominant
@vectorlist {mc} color= white
{n leu 57}P -0.469 0.201 -1.375
{ca leu 57}-0.057 0.035 0.014
{c leu 57}1.523 -0.045 0.012
@vectorlist {sc} color= pink
{ca leu 57}P -0.057 0.035 0.014
{cb leu 57}-0.556 -1.260 0.622
{cg leu 57}-1.967 -1.211 1.179
{cd1 leu 57}-3.010 -1.394 0.049
{cg leu 57}P -1.967 -1.211 1.179
{cd2 leu 57}-2.102 -2.363 2.225
@group {Leu t,t}
@subgroup {1nls L198 tt} dominant
@vectorlist {mc} color= white
{n leu 198}P -0.463 0.199 -1.369
{ca leu 198}-0.018 0.008 0.026
{c leu 198}1.517 -0.013 -0.007
@vectorlist {sc} color= pink
{ca leu 198}P -0.018 0.008 0.026
{cb leu 198}-0.595 -1.264 0.623
{cg leu 198}-0.606 -1.455 2.132
{cd1 leu 198}-1.005 -2.883 2.484
{cg leu 198}P -0.606 -1.455 2.132
{cd2 leu 198}0.267 -0.686 2.971
@group {Leu +60,+60}
@subgroup {1amm L124} dominant
@vectorlist {mc} color= white
{n leu 124}P -0.484 0.199 -1.371
{ca leu 124}-0.008 0.010 0.010
{c leu 124}1.533 -0.014 0.010
@vectorlist {sc} color= pink
{ca leu 124}P -0.008 0.010 0.010
{cb leu 124}-0.599 -1.265 0.623
{cg leu 124}-0.339 -2.592 -0.112
{cd1 leu 124}1.016 -3.207 0.312
{cg leu 124}P -0.339 -2.592 -0.112
{cd2 leu 124}-1.449 -3.622 0.192
@kinemage 5

@caption (B&T Fig. 1.9a)
Double iron site in ribonucleotide reductase - Fe atoms in gold, O in reds (water pink), N in skyblue, and bonds in purple.  Choose View2 and turn on Calphas to see local environment in the protein.  (from PDB file 1RIB)
@onewidth 
@viewid {Fig. 1.9a}
@zoom 1.49 
@zslab 173 
@center 78.692 119.885 67.1
@matrix 
-0.607281 -.794486 .001254 -.21896 .165848 -.961536 .763719 -.584197 -.274676 
@2viewid {overview}
@2zoom 1.18 
@2zslab 173 
@2center 78.083 118.764 68.855 
@2matrix 
-0.814345 -.39311 .426974 -.405133 -.141757 -.9032 .415584 -.9085 -.043823 
@group {rib reduct}      
@vectorlist off {Calphas} color= white      
{ca tyr 79} P 72.570 122.442 58.795 
{ca gln 80} 74.990 120.041 60.605 
{ca thr 81} 77.905 122.203 59.385 
{ca leu 82} 76.264 125.404 60.718 
{ca leu 83} 75.660 123.899 64.129 
{ca asp 84} 79.162 122.564 64.804 
{ca ser 85} 80.792 125.710 63.374 
{ca ile 86} 78.869 127.510 66.204 
{ca gln 87} 79.731 124.679 68.634 
{ca gly 88} 83.450 124.706 67.755 
{ca arg 89} 83.977 128.260 68.971 
{ca ser 90} 81.119 129.098 71.355 
{ca pro 91} 81.749 126.850 74.487 
{ca val 108} P 84.607 122.639 77.983 
{ca glu 109} 87.910 122.921 76.011 
{ca thr 110} 87.864 119.208 75.110 
{ca trp 111} 84.244 119.419 74.003 
{ca ala 112} 84.854 122.566 71.859 
{ca phe 113} 87.862 120.797 70.330 
{ca ser 114} 85.830 117.660 69.424 
{ca glu 115} 83.473 119.951 67.506 
{ca thr 116} 86.427 121.379 65.414 
{ca ile 117} 86.994 117.728 64.412 
{ca his 118} 83.348 117.401 63.370 
{ca ser 119} 83.583 120.544 61.281 
{ca arg 120} 86.656 118.978 59.579 
{ca ser 121} 84.654 115.895 58.709 
{ca tyr 122} 81.991 118.035 56.981 
{ca ser 199} P 69.487 125.664 74.892 
{ca ser 199} 69.487 125.664 74.892 
{ca val 200} 72.913 123.991 74.336 
{ca asn 201} 71.226 120.799 75.670 
{ca ala 202} 68.301 121.109 73.211 
{ca leu 203} 70.678 121.744 70.251 
{ca glu 204} 72.901 118.713 70.991 
{ca ala 205} 70.282 116.302 72.278 
{ca ile 206} 67.423 117.035 69.905 
{ca arg 207} 68.544 119.051 66.935 
{ca phe 208} 71.614 117.010 66.160 
{ca tyr 209} 69.698 113.717 66.590 
{ca val 210} 66.993 114.714 64.129 
{ca ser 211} 69.807 115.451 61.613 
{ca phe 212} 71.505 112.118 62.395 
{ca ile 231} P 78.126 110.365 61.420 
{ca arg 232} 78.269 107.294 63.616 
{ca leu 233} 81.515 108.596 65.073 
{ca ile 234} 79.981 112.085 65.433 
{ca ala 235} 76.910 110.543 67.210 
{ca arg 236} 79.288 108.795 69.690 
{ca asp 237} 80.922 112.112 70.634 
{ca glu 238} 77.522 113.853 70.777 
{ca ala 239} 76.240 111.407 73.474 
{ca leu 240} 79.127 112.619 75.725 
{ca his 241} 78.383 116.266 74.991 
{ca leu 242} 74.703 115.773 75.958 
{ca thr 243} 75.619 113.780 79.096 
{ca gly 244} 77.832 116.729 80.007 
{ca thr 245} 75.094 119.387 79.839 
{ca gln 246} 72.557 117.063 81.515 
@subgroup {side ch} dominant    
@balllist {O} color= hotpink radius= 0.15
{od1 asp 84} 78.703 120.381 66.405 
{od2 asp 84} 79.537 118.967 65.044 
{oe1 glu 115} 80.539 119.187 68.076 
{oe2 glu 115} 79.776 119.709 70.011 
{oh tyr 122} 78.084 117.177 62.070 
{oe1 glu 204} 76.377 119.793 73.509 
{oe2 glu 204} 77.358 119.519 71.608 
{oe1 glu 238} 76.063 116.601 68.205 
{oe2 glu 238} 76.773 116.998 70.219 
@balllist {N} color= sky radius= 0.15
{nd1 his 241} 79.939 117.194 71.570 
{ne2 his 241} 81.699 116.224 72.265 
{nd1 his 118} 81.183 116.785 66.512 
{ne2 his 118} 82.544 115.178 66.930 
@vectorlist {side ch} color= cyan      
{ca asp 84} P 79.162 122.564 64.804 
{cb asp 84} 79.767 121.238 64.409 
{cg asp 84} 79.300 120.124 65.350 
{od1 asp 84} 78.703 120.381 66.405 
{cg asp 84} P 79.300 120.124 65.350 
{od2 asp 84} 79.537 118.967 65.044 
{ca glu 115} P 83.473 119.951 67.506 
{cb glu 115} 82.634 121.116 68.035 
{cg glu 115} 81.745 120.858 69.295 
{cd glu 115} 80.607 119.851 69.113 
{oe1 glu 115} 80.539 119.187 68.076 
{cd glu 115} P 80.607 119.851 69.113 
{oe2 glu 115} 79.776 119.709 70.011 
{ca his 118} P 83.348 117.401 63.370 
{cb his 118} 82.105 117.560 64.247 
{cg his 118} 82.030 116.678 65.490 
{nd1 his 118} 81.183 116.785 66.512 
{ce1 his 118} 81.516 115.864 67.384 
{ne2 his 118} 82.544 115.178 66.930 
{cg his 118} P 82.030 116.678 65.490 
{cd2 his 118} 82.899 115.636 65.754 
{ne2 his 118} 82.544 115.178 66.930 
{ca tyr 122} P 81.991 118.035 56.981 
{cb tyr 122} 81.123 119.102 57.638 
{cg tyr 122} 80.252 118.532 58.782 
{cd1 tyr 122} 79.650 117.273 58.749 
{ce1 tyr 122} 78.954 116.801 59.847 
{cz tyr 122} 78.794 117.613 60.957 
{oh tyr 122} 78.084 117.177 62.070 
{cg tyr 122} P 80.252 118.532 58.782 
{cd2 tyr 122} 80.075 119.326 59.897 
{ce2 tyr 122} 79.379 118.862 61.000 
{cz tyr 122} 78.794 117.613 60.957 
{ca glu 204} P 72.901 118.713 70.991 
{cb glu 204} 74.080 118.619 71.936 
{cg glu 204} 75.014 119.741 71.581 
{cd glu 204} 76.346 119.679 72.286 
{oe1 glu 204} 76.377 119.793 73.509 
{cd glu 204} P 76.346 119.679 72.286 
{oe2 glu 204} 77.358 119.519 71.608 
{ca glu 238} P 77.522 113.853 70.777 
{cb glu 238} 76.622 113.836 69.588 
{cg glu 238} 75.637 114.927 69.806 
{cd glu 238} 76.195 116.283 69.390 
{oe1 glu 238} 76.063 116.601 68.205 
{cd glu 238} P 76.195 116.283 69.390 
{oe2 glu 238} 76.773 116.998 70.219 
{ca his 241} P 78.383 116.266 74.991 
{cb his 241} 78.371 116.857 73.594 
{cg his 241} 79.695 116.737 72.806 
{nd1 his 241} 79.939 117.194 71.570 
{ce1 his 241} 81.156 116.877 71.267 
{ne2 his 241} 81.699 116.224 72.265 
{cg his 241} P 79.695 116.737 72.806 
{cd2 his 241} 80.851 116.102 73.250 
{ne2 his 241} 81.699 116.224 72.265 
@group {het groups} 
@subgroup {FeO} dominant
@spherelist {Fe} color= gold radius= 0.35
{Fe 1} 79.546 118.079 67.012 
{Fe 2} 78.439 118.307 70.242 
@balllist {O} color= red radius= 0.2
{O feo} 78.937 116.958 68.767 
@vectorlist {FeOFe} color= yellowtint
{Fe 1} P 79.546 118.079 67.012 
{O feo} 78.937 116.958 68.767 
{Fe 2} 78.439 118.307 70.242 
@subgroup {waters} dominant
@balllist {wat} color= pinktint radius= 0.15
{o hoh 522} 77.196 119.302 68.632 
{o hoh 749} 77.951 116.916 66.269 
@subgroup {bonds} dominant    
@vectorlist {Fe bonds} color= purple 
{oe2 glu 115} P 79.296 119.206 70.094
{Fe 2} 78.919 118.810 70.159 
{Fe 2} P 78.082 118.707 70.693 
{oe2 glu 204} 77.715 119.119 71.157 
{oe2 glu 238} P 77.323 117.430 70.227
{Fe 2} 77.889 117.875 70.234 
{Fe 1} P 79.017 117.693 66.765
{o hoh 749} 78.48 117.302 66.516 
{Fe 1} P 79.926 118.503 67.419 
{oe1 glu 115} 80.159 118.763 67.669
{Fe 1} P 80.08 117.657 66.849 
{nd1 his 118} 80.649 117.207 66.675
{Fe 1} P 79.543 118.367 66.374 
{od2 asp 84} 79.540 118.679 65.682 
{od1 asp 84} P 79.003 119.561 66.621
{Fe 1} 79.246 118.899 66.796 
{Fe 2} P 78.963 117.918 70.706 
{nd1 his 241} 79.415 117.583 71.106
{Fe 2} P 78.0 118.659 69.673 
{o hoh 522} 77.635 118.950 69.201

@kinemage 6
@caption
A short segment modified from flavodoxin for practice with dihedral angles, the "measure" tool, and amino-acid handedness.  Follow directions in text window.
@listcolordominant
@onewidth
@perspective
@viewid {dihedral}
@zoom 4.30
@zslab 170
@ztran 0
@center 37.350 10.122 11.378
@matrix
-0.546780 0.152090 0.823350 -0.284180 -0.958710 -0.011620 0.787580 -0.240330 0.567420
@2viewid {down bond}
@2zoom 4.30
@2zslab 170
@2center 37.350 10.122 11.378
@2matrix
0.259620 -0.947900 0.184640 -0.599050 -0.308050 -0.739090 0.757460 0.081270 -0.647810
@3viewid {overview}
@3zoom 1.00
@3zslab 183
@3center 32.810 8.600 9.210
@3matrix
-0.994955 0.076319 0.065110 -0.099660 -0.826220 -0.554462 0.011480 -0.558153 0.829658
@4viewid {close beta}
@4zoom 2.00
@4zslab 200
@4center 34.587 7.758 9.183
@4matrix
-0.983302 0.075400 0.165625 -0.156482 -0.814943 -0.558015 0.092900 -0.574614 0.813135
@5viewid {close hlx}
@5zoom 2.00
@5zslab 220
@5center 29.164 10.492 8.803
@5matrix
-0.798970 0.102180 0.592630 -0.245680 -0.954930 -0.166570 0.548900 -0.278680 0.788060
@6viewid {close turn}
@6zoom 2.00
@6zslab 200
@6center 31.399 6.755 6.501
@6matrix
-0.990994 0.082282 0.105640 -0.125150 -0.849710 -0.512182 0.047620 -0.520790 0.852355
@7viewid {Gly 10 H}
@7zoom 3.23
@7zslab 200
@7center 29.941 8.048 6.480
@7matrix
-0.215050 -0.723040 -0.656480 -0.965360 0.259080 0.030880 0.147750 0.640380 -0.753710
@8viewid {Thr 9 H}
@8zoom 3.23
@8zslab 200
@8center 31.247 4.572 5.606
@8matrix
-0.781350 -0.483060 0.395150 -0.515050 0.856670 0.028810 -0.352430 -0.181020 -0.918160
@master {flavodoxin}
@master {dihedral}
@group {flavodoxin} master= {flavodoxin} off
@subgroup {main ch} dominant
@vectorlist {mc} color= pink
{n trp 6}P 37.231 10.664 11.864
{ca trp 6}37.469 9.581 10.893
{c trp 6}36.171 8.792 10.724
{o trp 6}35.403 8.667 11.710
{c trp 6}P 36.171 8.792 10.724
{n ser 7}35.799 8.529 9.488
{ca ser 7}34.587 7.758 9.183
{c ser 7}34.829 6.799 8.020
{o ser 7}35.492 7.188 7.029
{c ser 7}P 34.829 6.799 8.020
{n gly 8}34.398 5.568 8.174
{ca gly 8}34.677 4.503 7.201
{c gly 8}33.588 4.343 6.149
{o gly 8}33.884 4.044 4.967
{c gly 8}P 33.588 4.343 6.149
{n thr 9}32.374 4.649 6.542
{ca thr 9}31.247 4.572 5.606
{c thr 9}30.392 5.839 5.587
{o thr 9}29.334 5.854 4.911
{c thr 9}P 30.392 5.839 5.587
{n gly 10}30.655 6.755 6.501
{ca gly 10}29.941 8.048 6.480
{c gly 10}29.148 8.400 7.740
{o gly 10}28.482 9.465 7.770
{c gly 10}P 29.148 8.400 7.740
{n asn 11}28.988 7.415 8.601
{ca asn 11}28.141 7.556 9.800
{c asn 11}28.647 8.612 10.783
{o asn 11}27.860 9.468 11.260
{c asn 11}P 28.647 8.612 10.783
{n thr 12}29.905 8.477 11.151
{ca thr 12}30.544 9.453 12.043
{c thr 12}30.713 10.781 11.321
{o thr 12}30.539 11.865 11.930
{c thr 12}P 30.713 10.781 11.321
{n glu 13}30.795 10.677 10.017
{ca glu 13}30.869 11.903 9.232
{c glu 13}29.558 12.684 9.314
{o glu 13}29.576 13.931 9.469
{c glu 13}P 29.558 12.684 9.314
{n lys 14}28.454 11.958 9.242
{ca lys 14}27.136 12.605 9.358
{c lys 14}26.970 13.227 10.742
{o lys 14}26.501 14.386 10.860
@subgroup {side ch} dominant
@labellist {gly} color= cyan
{Gly} <8>34.677 4.503 7.201
{"} <10>29.941 8.048 6.480
@vectorlist {sc} color= cyan
{ca trp 6}P 37.469 9.581 10.893
{cb trp 6}38.599 8.640 11.338
{cg trp 6}38.946 7.624 10.223
{cd1 trp 6}39.862 7.727 9.239
{ne1 trp 6}39.803 6.591 8.402
{ce2 trp 6}38.909 5.807 8.859
{ne1 trp 6}39.803 6.591 8.402
{cg trp 6}P 38.946 7.624 10.223
{cd2 trp 6}38.364 6.362 10.045
{ce2 trp 6}38.909 5.807 8.859
{cz2 trp 6}38.492 4.596 8.330
{ch2 trp 6}37.497 3.946 9.058
{cd2 trp 6}P 38.364 6.362 10.045
{ce3 trp 6}37.375 5.702 10.761
{cz3 trp 6}36.957 4.481 10.231
{ch2 trp 6}37.497 3.946 9.058
{ca ser 7}P 34.587 7.758 9.183
{cb ser 7}33.478 8.735 8.813
{og ser 7}32.266 8.027 8.592
{ca thr 9}P 31.247 4.572 5.606
{cb thr 9}30.355 3.365 5.895
{og1 thr 9}29.479 3.665 6.971
{cb thr 9}P 30.355 3.365 5.895
{cg2 thr 9}31.122 2.071 6.170
{ca asn 11}P 28.141 7.556 9.800
{cb asn 11}27.941 6.212 10.506
{cg asn 11}27.136 5.243 9.636
{od1 asn 11}27.070 4.024 9.917
{cg asn 11}P 27.136 5.243 9.636
{nd2 asn 11}26.521 5.764 8.600
{ca thr 12}P 30.544 9.453 12.043
{cb thr 12}31.911 8.975 12.528
{og1 thr 12}31.772 7.711 13.165
{cb thr 12}P 31.911 8.975 12.528
{cg2 thr 12}32.549 9.957 13.509
{ca glu 13}P 30.869 11.903 9.232
{cb glu 13}31.239 11.611 7.781
{cg glu 13}31.308 12.901 6.968
{cd glu 13}31.768 12.631 5.538
{oe1 glu 13}31.648 11.482 5.047
{cd glu 13}P 31.768 12.631 5.538
{oe2 glu 13}32.207 13.594 4.862
{ca lys 14}P 27.136 12.605 9.358
{cb lys 14}25.992 11.620 9.106
{cg lys 14}24.607 12.280 9.129
{cd lys 14}24.282 13.051 7.849
{ce lys 14}23.010 13.888 7.992
{nz lys 14}22.967 14.919 6.945
@group {corncrib L} dominant off
@subgroup {} nobutton
@labellist {crib,l} color= white
{N} <9>32.374 4.649 6.542
{'R'} <9>30.355 3.365 5.895
{CO} <9>30.392 5.839 5.587
@group {corncrib D} dominant off
@subgroup {} nobutton
@labellist {crib,d} color= yellow
{N} <10>30.655 6.755 6.501
{'R'} <10>30.918 9.180 6.165
{CO} <10>29.148 8.400 7.740
@group {dihedral} master= {dihedral}
@subgroup {rotation} dominant
@labellist {st lbl} color= greentint
{C}36.171 8.792 10.724
{Calpha}37.469 9.581 10.893
{N}37.231 10.664 11.864
@vectorlist {rot} color= green
{c trp 6}P 36.171 8.792 10.724
{ca trp 6}37.469 9.581 10.893
@vectorlist {ro1} color= green 1bondrot -125.2 
{ca trp 6}P 37.469 9.581 10.893
{n trp 6}37.231 10.664 11.864
@vectorlist {ro} color= green
{n trp 6}P 37.231 10.664 11.864
{c tyr 5}37.479 11.931 11.580
@labellist {rot lbl} color= greentint
{C}37.479 11.931 11.580