@text Kinemage Supplement to Branden & Tooze "Introduction to Protein Structure", Second Edition Chapter 17 - PREDICTION, ENGINEERING, AND DESIGN OF PROTEIN STRUCTURES Contents of file c17Engin.kin: *{Kin 1}* Canonical structures for immunoglobulin loop CDR H2 (Fig. 17.2) *{Kin 2}* T4 lysozyme 1-, 2-, & 3-SS stabilizing mutants (Fig. 17.3) *{Kin 3}* T4 lysozyme helix-charge, Gly->Ala, & Ala->Pro mutants (Fig. 17.5) *{Kin 4}* Phage-selected EMP1 peptide/erythropoetin receptor (Fig. 17.11-12) *{Kinemage 1}* illustrates the effectiveness of modeling immunoglobulin loops with a small number of canonical structures, by showing the superimposed CDR H2 loops from nine high-resolution immunoglobulin structures. This set, which includes only two of Chothia's original examples, has the same four canonical structures seen earlier: 3 examples of #1 and 2 each of # 2, 3, and 4. Animate between the different sets, in both the overview and the View2 close-up. Try turning on all four groups at once. Then turn off "Calpha rest" and on "side ch", and animate again. Choose View3 to see the interactions of the framework residue Arg 71, which makes an H-bond to the H2 loop backbone in most configurations, but which must be a small residue in structure #2 to accommodate the Pro corner that sticks out at position 52b. *{Kinemage 2}* illustrates the effects of disulfide mutants on structure and stability in T4 lysozyme. Choose View2 for a close-up of the first site where an SS mutant was tried, where pre-existing Cys97 lies opposite Ile 3. Turn on "SS models" to see a Cys3 Sgamma atom in one of the normal rotamers that would be nearly close enough to the Cys97 Sgamma, with most angles fairly favorable; turn on and off the "2SS" structure to see that an SS can indeed form in very nearly the modeled conformation. Choose View3 to see a similar simple modeling for a potential SS at 9-164, which has slightly less favorable but still very promising geometry; again, turn on and off "2SS" to see that the SS works but uses a different rotamer on one side. Choose View4 to see the potential 21-142 site, where the side chains are too far apart but seemed worth trying because the domains can move; turn on and off "3SS" to see that that prediction was correct and the two domain ends move together to form the SS. View5 shows the other wildtype Cys at 54, which was removed by a Thr mutation because no long-range SS could be plausibly modeled from its position. Now return to View1, turn off "SS models" and animate, to switch between wildtype T4 lysozyme (white), the 2-SS mutant (seagreen), and the 3-SS mutant (green). The new SS bridges form successfully with relatively minor changes in structure, although the 21-142 SS across the active site cleft pulls the two domains closer together. (That mutant is inactive, incidentally, since the cleft needs to open in order for cell-wall polysaccharide substrate to enter the active site.) Click the "2Animate" button, to cycle between wildtype and the 1-SS mutant at 3-97 (greentint). This is the same SS included in the 2-SS mutant, but by itself it causes a large opening of the domains. However, it was still successful at stabilizing the protein, because such domain motions are quite low-energy changes in T4 lysozyme. In general, these results show both that carefully-chosen SS crosslinks can stabilize a protein (not all such attempts work, but many do) and also that there can be unexpected structural changes, so that it is risky to interpret the results without structural information. As is shown in Fig. 17.4, the stabilizing effect of disulfides can mostly be explained by lowering the entropy of the unfolded state, which is a function of sequence separation between the 2 Cys, and the effects of multiple SS are approximately additive. *{Kinemage 3}* shows a variety of stabilizing mutants engineered into the phage T4 lysozyme structure. The startup view is an overview of T4 lysozyme, with the potential mutation sites highlighted in pink. Animate to see the barely perceptible structural changes (determined crystallographically) for Ser38Asp and for Asn144Asp, both of which stabilize by adding a negative charge to interact with the N-terminal end of a helix dipole. Choose View2 or 3 for close-ups and animate again. These mutations were chosen to test the charge effect in isolation from effects of sidechain-backbone H-bonding, since for S38D the N-cap H-bond was already present and for N144D a sidechain-backbone H-bond is not possible in that position (N-cap + 2). Return to View1 and click the "2animate" button to cycle among wildtype, Gly77Ala, and Ala82Pro. These mutations both stabilize by lowering the entropy of the unfolded state rather than by providing any positive enthalpic contribution to the folded state. Choose View4 and animate again in close-up. The conformational changes are quite small: Glu108 side chain moves out of the way of Ala77, and only very minor backbone shifts are needed to accomodate the Pro at 82. Such entropic mutants have successfully stabilized other proteins as well (e.g., two helical Gly to Ala mutants in lambda repressor). *{Kinemage 4}* shows the crystal structure of a small, structurally efficient dimeric peptide selected by two rounds of phage display, in its specific complex with erythropoetin receptor; the peptide is called EMP1, for "erythropoetin-mimic peptide". Erythropoetin is a cytokine hormone closely related to human growth hormone, the 190-residue 4-helix bundle protein shown in Chapter 3 by itself and in Chapter 13 bound to its receptor. The peptide mimic binds to almost exactly the same surfaces and residues that the natural hormone uses, but does so with only a dimer of 20 residues, which shares no sequence or structure resemblance to erythropoetin. View2 is a close-up of the peptide dimer, showing the beta-hairpin fold and the dimerization into a 4-strand beta-sheet. Turn on "side ch" to see the disulfide that stabilizes the hairpin, and the interactions of hydrophobic aromatic side chains and additional H-bonding that makes an effective dimer even in this small structure. View3 shows a single EMP1 peptide from the side. View4 with "contacts" turned on shows the contacts between EMP1 and the receptor, including main chain interactions. Side chains in skyblue are ones known to be critical for erythropoetin binding, which are also central to the EMP1 binding surface. Pro 149 of the receptor (foreground) is a normal trans peptide, but Pro 203 (rear of contact) has a cis peptide bond, which would contribute to making the receptor surface unusual and recognizable. 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. 17.2) Superimposed examples of the four canonical structures for the H2 CDR loop of immunoglobulins. Animate between the sets, each in a different color. (from PDB files 1A2Y, 1KIQ, 3HFM, 1MFA, 1WEJ, 8FAB, 2FB4, 1FLR, 1KEL) @onewidth @zoom 1.10 @zslab 160 @ztran 0 @center 31.413 -7.656 -17.319 @matrix -0.438604 0.806268 -0.396935 -0.866848 -0.496078 -0.049803 -0.237066 0.322239 0.916494 @2viewid {H2} @2zoom 1.78 @2zslab 130 @2ztran 0 @2center 35.386 -14.534 -11.902 @2matrix -0.677421 0.702087 -0.219485 -0.733402 -0.621614 0.275170 0.056758 0.347377 0.936006 @3viewid {Arg (K,A) 71} @3zoom 1.68 @3zslab 130 @3ztran 0 @3center 35.714 -15.646 -14.845 @3matrix 0.152147 0.710003 -0.687565 -0.091347 -0.682585 -0.725074 -0.984127 0.173125 -0.038997 @master {Hbonds} @master {side ch} @master {SS} @master {Calpha rest} @group {Canon #1} animate @subgroup {1a2y H2 #1} dominant @vectorlist {mc} color= white { ca gly b 49 }P 30.638 -7.486 -12.480 { c gly b 49 }32.063 -8.022 -12.565 { o gly b 49 }32.952 -7.359 -13.128 { c gly b 49 }P 32.063 -8.022 -12.565 { n met b 50 }32.284 -9.225 -12.036 { ca met b 50 }33.623 -9.821 -12.039 { c met b 50 }33.604 -11.336 -11.871 { o met b 50 }32.608 -11.908 -11.401 { c met b 50 }P 33.604 -11.336 -11.871 { n ile b 51 }34.708 -11.974 -12.272 { ca ile b 51 }34.901 -13.413 -12.052 { c ile b 51 }36.289 -13.558 -11.395 { o ile b 51 }37.298 -13.016 -11.904 { c ile b 51 }P 36.289 -13.558 -11.395 { n trp b 52 }36.302 -14.145 -10.192 { ca trp b 52 }37.532 -14.366 -9.414 { c trp b 52 }38.408 -15.473 -10.036 { o trp b 52 }37.929 -16.266 -10.849 { c trp b 52 }P 38.408 -15.473 -10.036 { n gly b 53 }39.674 -15.543 -9.623 { ca gly b 53 }40.558 -16.591 -10.129 { c gly b 53 }39.981 -18.000 -9.924 { o gly b 53 }40.116 -18.892 -10.788 { c gly b 53 }P 39.981 -18.000 -9.924 { n asp b 54 }39.284 -18.189 -8.796 { ca asp b 54 }38.679 -19.480 -8.464 { c asp b 54 }37.337 -19.783 -9.137 { o asp b 54 }36.690 -20.778 -8.808 { c asp b 54 }P 37.337 -19.783 -9.137 { n gly b 55 }36.902 -18.902 -10.040 { ca gly b 55 }35.646 -19.108 -10.744 { c gly b 55 }34.368 -18.522 -10.155 { o gly b 55 }33.332 -18.570 -10.816 { c gly b 55 }P 34.368 -18.522 -10.155 { n asn b 56 }34.407 -18.022 -8.919 { ca asn b 56 }33.201 -17.423 -8.307 { c asn b 56 }32.848 -16.088 -9.015 { o asn b 56 }33.740 -15.389 -9.504 { c asn b 56 }P 32.848 -16.088 -9.015 { n thr b 57 }31.567 -15.729 -9.053 { ca thr b 57 }31.130 -14.496 -9.724 { c thr b 57 }30.342 -13.534 -8.815 { o thr b 57 }29.733 -13.969 -7.834 { c thr b 57 }P 30.342 -13.534 -8.815 { n asp b 58 }30.374 -12.238 -9.142 { ca asp b 58 }29.637 -11.190 -8.413 { c asp b 58 }29.187 -10.133 -9.443 { o asp b 58 }29.923 -9.826 -10.384 { c asp b 58 }P 29.187 -10.133 -9.443 { n tyr b 59 }27.981 -9.596 -9.280 { ca tyr b 59 }27.403 -8.643 -10.236 @vectorlist {Calphas} color= white master= {Calpha rest} { ca gln b 1 }P 53.692 -8.496 -21.010 { ca val b 2 }50.171 -8.527 -19.621 { ca gln b 3 }47.569 -7.836 -22.359 { ca leu b 4 }43.748 -7.885 -22.541 { ca gln b 5 }41.619 -7.417 -25.748 { ca glu b 6 }37.818 -7.225 -26.185 { ca ser b 7 }35.796 -8.551 -29.171 { ca gly b 8 }32.101 -7.788 -29.708 { ca pro b 9 }29.272 -7.586 -32.328 { ca gly b 10 }29.254 -3.781 -32.668 { ca leu b 11 }25.571 -3.462 -33.574 { ca val b 12 }22.851 -5.635 -32.000 { ca ala b 13 }19.054 -5.713 -32.234 { ca pro b 14 }16.947 -5.385 -29.029 { ca ser b 15 }15.534 -8.803 -29.923 { ca gln b 16 }18.917 -10.534 -29.584 { ca ser b 17 }21.504 -10.862 -26.786 { ca leu b 18 }24.940 -9.301 -26.227 { ca ser b 19 }28.066 -11.508 -26.152 { ca ile b 20 }31.605 -10.145 -25.718 { ca thr b 21 }34.918 -12.031 -25.395 { ca cys b 22 }38.061 -10.865 -23.539 { ca thr b 23 }41.228 -12.643 -24.760 { ca val b 24 }44.184 -12.350 -22.369 { ca ser b 25 }47.912 -13.106 -22.402 { ca gly b 26 }50.963 -12.820 -20.163 { ca phe b 27 }49.321 -14.296 -17.011 { ca ser b 28 }47.115 -17.220 -15.854 { ca leu b 29 }43.362 -16.688 -15.261 { ca thr b 30 }43.600 -19.015 -12.227 { ca gly b 31 }45.635 -16.444 -10.259 { ca tyr b 32 }43.813 -13.142 -10.987 { ca gly b 33 }40.233 -11.833 -11.259 { ca val b 34 }38.788 -10.064 -14.340 { ca asn b 35 }36.235 -7.190 -14.020 { ca trp b 36 }33.823 -5.778 -16.664 { ca val b 37 }33.207 -1.969 -16.833 { ca arg b 38 }31.252 0.236 -19.301 { ca gln b 39 }31.191 3.936 -20.281 { ca pro b 40 }28.390 5.628 -22.309 { ca pro b 41 }29.740 8.232 -24.757 { ca gly b 42 }30.623 11.456 -22.956 { ca lys b 43 }29.797 9.907 -19.554 { ca gly b 44 }31.462 8.209 -16.569 { ca leu b 45 }32.426 4.643 -15.592 { ca glu b 46 }29.891 1.970 -14.421 { ca trp b 47 }30.864 -1.408 -12.764 { ca leu b 48 }29.164 -4.478 -14.293 { ca gly b 49 }30.638 -7.486 -12.480 { ca tyr b 59 }P 27.403 -8.643 -10.236 { ca asn b 60 }26.046 -5.070 -10.262 { ca ser b 61 }22.838 -5.142 -8.131 { ca ala b 62 }20.438 -3.483 -10.595 { ca leu b 63 }21.737 -5.466 -13.619 { ca lys b 64 }22.234 -8.898 -12.031 { ca ser b 65 }19.061 -10.501 -13.462 { ca arg b 66 }20.260 -10.002 -17.063 { ca leu b 67 }24.043 -10.537 -16.915 { ca ser b 68 }26.154 -13.707 -16.932 { ca ile b 69 }30.000 -13.971 -16.734 { ca ser b 70 }32.017 -17.202 -17.353 { ca lys b 71 }35.484 -18.279 -18.538 { ca asp b 72 }37.736 -20.946 -20.111 { ca asn b 73 }41.079 -21.178 -18.215 { ca ser b 74 }42.792 -23.370 -20.888 { ca lys b 75 }41.992 -20.879 -23.667 { ca ser b 76 }42.725 -17.684 -21.712 { ca gln b 77 }39.232 -16.296 -22.455 { ca val b 78 }36.559 -14.518 -20.337 { ca phe b 79 }32.936 -14.074 -21.555 { ca leu b 80 }30.203 -11.485 -20.832 { ca lys b 81 }26.588 -12.182 -21.826 { ca met b 82 }23.709 -9.691 -21.445 { ca asn b 83 }20.009 -10.026 -22.342 { ca ser b 84 }16.946 -7.736 -22.568 { ca leu b 85 }18.832 -4.939 -24.385 { ca his b 86 }17.711 -1.291 -24.105 { ca thr b 87 }19.141 1.733 -25.960 { ca asp b 88 }20.615 2.689 -22.581 { ca asp b 89 }23.046 -0.211 -23.052 { ca thr b 90 }24.880 1.744 -25.804 { ca ala b 91 }28.501 2.193 -24.567 { ca arg b 92 }32.199 1.282 -24.749 { ca tyr b 93 }32.782 -2.018 -22.848 { ca tyr b 94 }36.138 -2.782 -21.096 { ca cys b 95 }37.651 -5.864 -19.406 { ca ala b 96 }40.339 -5.268 -16.726 { ca arg b 97 }42.661 -7.454 -14.617 { ca glu b 98 }42.338 -7.239 -10.826 { ca arg b 99 }45.429 -7.801 -8.677 { ca asp b 100 }44.861 -7.755 -4.871 { ca tyr b 101 }42.137 -5.068 -4.899 { ca arg b 102 }43.130 -2.727 -7.808 { ca leu b 103 }42.505 -2.867 -11.587 { ca asp b 104 }46.110 -2.827 -12.873 { ca tyr b 105 }45.804 -3.491 -16.656 { ca trp b 106 }42.881 -2.591 -18.961 { ca gly b 107 }41.885 -3.479 -22.536 { ca gln b 108 }41.296 -0.788 -25.224 { ca gly b 109 }37.528 -1.429 -25.191 { ca thr b 110 }34.881 -2.244 -27.800 { ca thr b 111 }31.914 -0.049 -28.733 { ca leu b 112 }28.373 -1.372 -28.782 { ca thr b 113 }25.200 0.289 -30.080 { ca val b 114 }21.680 -0.990 -29.489 { ca ser b 115 }19.591 -0.738 -32.676 { ca ser b 116 }15.821 -0.226 -32.755 @vectorlist {Hb} color= brown master= {Hbonds} {met 50 hn} <2.029>P U 31.520 -9.727 -11.631 {asp 58 o}U 30.402 -9.796 -10.758 {trp 52 hn} <1.958>P U 35.430 -14.447 -9.806 {asn 56 o}U 34.247 -15.106 -9.595 {gly 55 hn} <1.980>P U 37.446 -18.086 -10.238 {trp 52 o}U 37.784 -16.812 -10.666 {asp 58 hn} <2.232>P U 30.932 -11.970 -9.928 {met 50 o}U 32.105 -11.927 -10.959 @vectorlist {sc} color= cyan master= {side ch} off { ca trp b 36 }P 33.823 -5.778 -16.664 { cb trp b 36 }32.703 -6.664 -17.224 { cg trp b 36 }33.195 -7.887 -17.954 { cd1 trp b 36 }33.209 -9.166 -17.483 { ne1 trp b 36 }33.644 -10.033 -18.462 { ce2 trp b 36 }33.930 -9.318 -19.596 { ne1 trp b 36 }33.644 -10.033 -18.462 { cg trp b 36 }P 33.195 -7.887 -17.954 { cd2 trp b 36 }33.669 -7.956 -19.313 { ce2 trp b 36 }33.930 -9.318 -19.596 { cz2 trp b 36 }34.394 -9.753 -20.849 { ch2 trp b 36 }34.593 -8.798 -21.823 { cd2 trp b 36 }P 33.669 -7.956 -19.313 { ce3 trp b 36 }33.883 -6.998 -20.326 { cz3 trp b 36 }34.343 -7.432 -21.576 { ch2 trp b 36 }34.593 -8.798 -21.823 { ca met b 50 }P 33.623 -9.821 -12.039 { cb met b 50 }34.442 -9.231 -10.869 { cg met b 50 }33.937 -9.663 -9.462 { sd met b 50 }34.859 -8.975 -8.037 { ce met b 50 }36.495 -9.707 -8.297 { ca ile b 51 }P 34.901 -13.413 -12.052 { cb ile b 51 }34.764 -14.288 -13.340 { cg1 ile b 51 }34.881 -15.774 -12.966 { cd1 ile b 51 }34.267 -16.739 -13.987 { cb ile b 51 }P 34.764 -14.288 -13.340 { cg2 ile b 51 }35.782 -13.882 -14.416 { ca trp b 52 }P 37.532 -14.366 -9.414 { cb trp b 52 }37.172 -14.751 -7.961 { cg trp b 52 }36.408 -13.685 -7.178 { cd1 trp b 52 }35.047 -13.473 -7.178 { ne1 trp b 52 }34.738 -12.390 -6.372 { ce2 trp b 52 }35.896 -11.883 -5.838 { ne1 trp b 52 }34.738 -12.390 -6.372 { cg trp b 52 }P 36.408 -13.685 -7.178 { cd2 trp b 52 }36.968 -12.675 -6.321 { ce2 trp b 52 }35.896 -11.883 -5.838 { cz2 trp b 52 }36.098 -10.791 -4.978 { ch2 trp b 52 }37.387 -10.493 -4.607 { cd2 trp b 52 }P 36.968 -12.675 -6.321 { ce3 trp b 52 }38.277 -12.351 -5.922 { cz3 trp b 52 }38.470 -11.256 -5.066 { ch2 trp b 52 }37.387 -10.493 -4.607 { ca asp b 54 }P 38.679 -19.480 -8.464 { cb asp b 54 }38.558 -19.650 -6.936 { cg asp b 54 }37.681 -18.576 -6.267 { od1 asp b 54 }36.869 -17.901 -6.946 { cg asp b 54 }P 37.681 -18.576 -6.267 { od2 asp b 54 }37.807 -18.425 -5.031 { ca asn b 56 }P 33.201 -17.423 -8.307 { cb asn b 56 }33.422 -17.182 -6.806 { cg asn b 56 }33.453 -18.483 -5.994 { od1 asn b 56 }34.466 -18.824 -5.392 { cg asn b 56 }P 33.453 -18.483 -5.994 { nd2 asn b 56 }32.357 -19.207 -5.995 { ca thr b 57 }P 31.130 -14.496 -9.724 { cb thr b 57 }30.228 -14.810 -10.992 { og1 thr b 57 }29.086 -15.603 -10.604 { cb thr b 57 }P 30.228 -14.810 -10.992 { cg2 thr b 57 }31.025 -15.558 -12.063 { ca asp b 58 }P 29.637 -11.190 -8.413 { cb asp b 58 }30.493 -10.577 -7.297 { cg asp b 58 }30.686 -11.539 -6.107 { od1 asp b 58 }29.678 -11.851 -5.420 { cg asp b 58 }P 30.686 -11.539 -6.107 { od2 asp b 58 }31.833 -11.989 -5.864 { ca tyr b 59 }P 27.403 -8.643 -10.236 { cb tyr b 59 }26.239 -9.327 -10.985 { cg tyr b 59 }26.567 -10.640 -11.671 { cd1 tyr b 59 }27.101 -10.651 -12.956 { ce1 tyr b 59 }27.441 -11.843 -13.588 { cz tyr b 59 }27.239 -13.046 -12.945 { oh tyr b 59 }27.540 -14.200 -13.648 { cg tyr b 59 }P 26.567 -10.640 -11.671 { cd2 tyr b 59 }26.371 -11.867 -11.026 { ce2 tyr b 59 }26.705 -13.073 -11.653 { cz tyr b 59 }27.239 -13.046 -12.945 { ca lys b 71 }P 35.484 -18.279 -18.538 { cb lys b 71 }36.502 -17.619 -17.577 { cg lys b 71 }36.824 -18.420 -16.311 { cd lys b 71 }38.001 -17.804 -15.527 { ce lys b 71 }38.192 -18.442 -14.132 { nz lys b 71 }39.489 -18.027 -13.468 @vectorlist {SS} color= yellow master= {SS} { ca cys b 22 }P 38.061 -10.865 -23.539 { cb cys b 22 }37.912 -10.327 -22.089 { sg cys b 22 }39.386 -9.575 -21.292 { sg cys b 95 }39.035 -7.550 -21.346 { cb cys b 95 }37.776 -7.265 -20.044 { ca cys b 95 }37.651 -5.864 -19.406 @subgroup {1kiq H2 #1} dominant @vectorlist {mc} color= white { ca gly b 49 }P 30.601 -7.563 -12.375 { c gly b 49 }32.012 -8.070 -12.526 { o gly b 49 }32.819 -7.495 -13.257 { c gly b 49 }P 32.012 -8.070 -12.526 { n met b 50 }32.303 -9.199 -11.903 { ca met b 50 }33.622 -9.786 -12.010 { c met b 50 }33.565 -11.331 -11.869 { o met b 50 }32.515 -11.927 -11.535 { c met b 50 }P 33.565 -11.331 -11.869 { n ile b 51 }34.699 -11.947 -12.201 { ca 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cg tyr h 58 }36.870 -20.810 -11.291 { cd1 tyr h 58 }36.940 -22.069 -10.712 { ce1 tyr h 58 }37.999 -22.924 -10.999 { cz tyr h 58 }38.994 -22.506 -11.863 { oh tyr h 58 }40.086 -23.270 -12.187 { cg tyr h 58 }P 36.870 -20.810 -11.291 { cd2 tyr h 58 }37.907 -20.390 -12.132 { ce2 tyr h 58 }38.964 -21.228 -12.413 { cz tyr h 58 }38.994 -22.506 -11.863 { ca glu h 59 }P 33.259 -17.146 -7.882 { cb glu h 59 }33.121 -16.502 -6.561 { cg glu h 59 }32.947 -17.267 -5.257 { cd glu h 59 }33.290 -16.499 -4.009 { oe1 glu h 59 }34.486 -16.117 -3.993 { cd glu h 59 }P 33.290 -16.499 -4.009 { oe2 glu h 59 }32.500 -16.264 -3.116 { ca thr h 60 }P 31.254 -14.670 -9.973 { cb thr h 60 }30.377 -15.680 -10.903 { og1 thr h 60 }30.787 -15.485 -12.264 { cb thr h 60 }P 30.377 -15.680 -10.903 { cg2 thr h 60 }28.908 -15.619 -10.546 { ca tyr h 61 }P 29.734 -11.399 -8.722 { cb tyr h 61 }30.493 -10.510 -7.738 { cg tyr h 61 }30.952 -11.260 -6.505 { cd1 tyr h 61 }31.954 -12.226 -6.590 { ce1 tyr h 61 }32.335 -12.963 -5.461 { cz tyr h 61 }31.718 -12.680 -4.239 { oh tyr h 61 }32.072 -13.357 -3.103 { cg tyr h 61 }P 30.952 -11.260 -6.505 { cd2 tyr h 61 }30.353 -10.987 -5.266 { ce2 tyr h 61 }30.741 -11.698 -4.123 { cz tyr h 61 }31.718 -12.680 -4.239 { ca tyr h 62 }P 27.345 -9.078 -10.586 { cb tyr h 62 }26.303 -9.891 -11.404 { cg tyr h 62 }26.832 -10.991 -12.328 { cd1 tyr h 62 }27.373 -10.718 -13.580 { ce1 tyr h 62 }27.829 -11.723 -14.430 { cz tyr h 62 }27.743 -13.034 -14.029 { oh tyr h 62 }28.254 -14.019 -14.824 { cg tyr h 62 }P 26.832 -10.991 -12.328 { cd2 tyr h 62 }26.756 -12.330 -11.941 { ce2 tyr h 62 }27.205 -13.353 -12.770 { cz tyr h 62 }27.743 -13.034 -14.029 { ca arg h 74 }P 36.925 -16.932 -18.615 { cb arg h 74 }37.760 -16.522 -17.390 { cg arg h 74 }37.212 -17.056 -16.067 { cd arg h 74 }37.912 -16.540 -14.880 { ne arg h 74 }39.319 -16.242 -15.150 { cz arg h 74 }40.003 -15.494 -14.270 { nh1 arg h 74 }39.438 -15.133 -13.122 { cz arg h 74 }P 40.003 -15.494 -14.270 { nh2 arg h 74 }41.246 -15.122 -14.519 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c arg h 52 }P 38.618 -15.113 -9.910 { n asn h 53 }39.776 -15.195 -9.266 { ca asn h 53 }40.884 -15.995 -9.777 { c asn h 53 }40.772 -17.496 -9.473 { o asn h 53 }39.746 -17.978 -8.963 { c asn h 53 }P 40.772 -17.496 -9.473 { n lys h 54 }41.831 -18.225 -9.784 { ca lys h 54 }41.870 -19.661 -9.561 { c lys h 54 }41.768 -19.982 -8.068 { o lys h 54 }41.011 -20.856 -7.658 { c lys h 54 }P 41.768 -19.982 -8.068 { n ala h 55 }42.514 -19.234 -7.265 { ca ala h 55 }42.531 -19.436 -5.823 { c ala h 55 }41.147 -19.288 -5.213 { o ala h 55 }40.845 -19.919 -4.214 { c ala h 55 }P 41.147 -19.288 -5.213 { n lys h 56 }40.317 -18.448 -5.825 { ca lys h 56 }38.965 -18.215 -5.334 { c lys h 56 }37.930 -19.040 -6.073 { o lys h 56 }36.727 -18.845 -5.921 { c lys h 56 }P 37.930 -19.040 -6.073 { n gly h 57 }38.406 -19.954 -6.899 { ca gly h 57 }37.509 -20.832 -7.620 { c gly h 57 }36.749 -20.225 -8.767 { o gly h 57 }35.729 -20.757 -9.189 { c gly h 57 }P 36.749 -20.225 -8.767 { n tyr h 58 }37.214 -19.089 -9.254 { ca tyr h 58 }36.578 -18.426 -10.378 { c tyr h 58 }35.109 -18.095 -10.167 { o tyr h 58 }34.362 -18.026 -11.136 { c tyr h 58 }P 35.109 -18.095 -10.167 { n thr h 59 }34.675 -17.897 -8.931 { ca thr h 59 }33.277 -17.541 -8.662 { c thr h 59 }32.911 -16.120 -9.212 { o thr h 59 }33.795 -15.298 -9.516 { c thr h 59 }P 32.911 -16.120 -9.212 { n thr h 60 }31.624 -15.787 -9.263 { ca thr h 60 }31.204 -14.489 -9.823 { c thr h 60 }30.305 -13.601 -8.962 { o thr h 60 }29.572 -14.084 -8.108 { c thr h 60 }P 30.305 -13.601 -8.962 { n glu h 61 }30.345 -12.303 -9.250 { ca glu h 61 }29.513 -11.321 -8.579 { c glu h 61 }29.031 -10.426 -9.714 { o glu h 61 }29.788 -10.184 -10.654 { c glu h 61 }P 29.031 -10.426 -9.714 { n tyr h 62 }27.783 -9.950 -9.604 { ca tyr h 62 }27.117 -9.102 -10.602 @vectorlist {Calphas} color= bluetint master= {Calpha rest} { ca glu h 1 }P 53.146 -6.048 -22.153 { ca val h 2 }49.960 -6.830 -20.230 { ca lys h 3 }47.123 -6.855 -22.816 { ca leu h 4 }43.282 -7.053 -22.722 { ca val h 5 }41.318 -6.802 -25.957 { ca glu h 6 }37.537 -6.584 -26.105 { ca ser h 7 }35.672 -7.599 -29.248 { ca gly h 8 }32.246 -8.717 -30.407 { ca gly h 9 }30.546 -5.341 -30.369 { ca gly h 10 }28.075 -4.227 -32.974 { ca leu h 11 }24.378 -3.758 -33.416 { ca gly h 12 }22.299 -6.047 -31.250 { ca gln h 13 }18.611 -6.896 -31.675 { ca pro h 14 }16.249 -6.061 -28.774 { ca gly h 15 }15.381 -9.339 -27.075 { ca gly h 16 }18.442 -10.955 -28.633 { ca ser h 17 }21.845 -12.068 -27.305 { ca leu h 18 }25.441 -11.017 -27.646 { ca arg h 19 }28.671 -12.429 -26.320 { ca leu h 20 }31.597 -10.069 -25.823 { ca ser h 21 }35.117 -11.472 -25.471 { ca cys h 22 }38.215 -10.046 -23.762 { ca ala h 23 }41.370 -11.683 -25.028 { ca thr h 24 }44.408 -11.402 -22.792 { ca ser h 25 }48.164 -11.920 -23.085 { ca gly h 26 }51.314 -10.777 -21.305 { ca phe h 27 }50.591 -12.136 -17.833 { ca thr h 28 }49.253 -15.150 -15.939 { ca phe h 29 }45.504 -15.066 -16.602 { ca thr h 30 }44.467 -17.378 -13.741 { ca asp h 31 }46.153 -15.214 -11.135 { ca tyr h 32 }43.605 -12.450 -11.813 { ca tyr h 33 }40.046 -11.455 -11.083 { ca phe h 34 }38.416 -9.817 -14.126 { ca asn h 35 }35.827 -7.014 -14.277 { ca trp h 36 }33.339 -5.870 -16.904 { ca ala h 37 }32.134 -2.271 -16.896 { ca arg h 38 }30.112 -0.214 -19.372 { ca gln h 39 }29.681 3.405 -20.285 { ca pro h 40 }26.502 4.450 -22.149 { ca pro h 41 }27.141 7.430 -24.414 { ca gly h 42 }26.391 10.543 -22.374 { ca lys h 43 }26.264 8.537 -19.114 { ca ala h 44 }28.440 7.391 -16.184 { ca leu h 45 }30.783 4.415 -16.071 { ca glu h 46 }28.967 1.413 -14.576 { ca trp h 47 }30.309 -1.767 -12.906 { ca leu h 48 }28.724 -5.003 -14.153 { ca tyr h 62 }P 27.117 -9.102 -10.602 { ca ser h 63 }25.484 -5.694 -10.327 { ca ala h 64 }21.759 -5.655 -9.439 { ca ser h 65 }21.259 -4.061 -12.850 { ca val h 66 }22.274 -7.198 -14.723 { ca lys h 67 }22.347 -10.118 -12.282 { ca gly h 68 }20.471 -13.059 -13.778 { ca arg h 69 }20.590 -11.568 -17.278 { ca phe h 70 }24.344 -11.374 -18.040 { ca thr h 71 }26.911 -14.101 -17.513 { ca ile h 72 }30.623 -13.715 -16.970 { ca ser h 73 }32.880 -16.644 -17.806 { ca arg h 74 }36.548 -17.354 -18.580 { ca asp h 75 }38.457 -19.877 -20.659 { ca asn h 76 }41.560 -20.536 -18.608 { ca ser h 77 }43.309 -22.433 -21.360 { ca gln h 78 }42.869 -19.603 -23.818 { ca gly h 79 }43.134 -16.677 -21.407 { ca ile h 80 }39.882 -15.239 -22.718 { ca leu h 81 }37.115 -13.607 -20.642 { ca tyr h 82 }33.471 -13.467 -21.819 { ca leu h 83 }30.358 -11.422 -21.119 { ca gln h 84 }27.203 -13.197 -22.231 { ca met h 85 }24.424 -10.596 -22.538 { ca asn h 86 }20.952 -12.126 -22.839 { ca thr h 87 }17.619 -10.505 -23.808 { ca leu h 88 }19.250 -7.258 -24.979 { ca arg h 89 }17.609 -3.965 -24.018 { ca ala h 90 }18.185 -0.449 -25.302 { ca glu h 91 }19.854 0.357 -21.938 { ca asp h 92 }22.582 -2.056 -22.953 { ca ser h 93 }23.777 0.327 -25.682 { ca ala h 94 }27.225 1.243 -24.365 { ca thr h 95 }30.973 0.810 -24.667 { ca tyr h 96 }32.010 -2.251 -22.700 { ca tyr h 97 }35.368 -2.576 -20.945 { ca cys h 98 }37.168 -5.507 -19.351 { ca ala h 99 }39.875 -5.052 -16.693 { ca arg h 100 }41.949 -7.419 -14.532 { ca trp h 101 }42.079 -6.859 -10.793 { ca gly h 102 }44.771 -7.897 -8.323 { ca ser h 103 }47.166 -6.396 -5.770 { ca tyr h 104 }47.390 -3.361 -8.048 { ca ala h 105 }43.561 -3.202 -8.504 { ca met h 106 }42.313 -2.557 -12.100 { ca asp h 107 }45.745 -1.605 -13.374 { ca tyr h 108 }45.133 -2.727 -16.962 { ca trp h 109 }41.995 -2.058 -19.020 { ca gly h 110 }41.005 -2.983 -22.538 { ca gln h 111 }40.179 -0.346 -25.144 { ca gly h 112 }36.481 -1.267 -25.014 { ca thr h 113 }33.952 -2.571 -27.545 { ca ser h 114 }30.771 -0.702 -28.528 @vectorlist {Hb} color= brown master= {Hbonds} {phe 50 hn} <2.083>P U 31.753 -9.582 -10.993 {glu 61 o}U 30.378 -10.003 -10.756 {arg 52 hn} <1.912>P U 35.586 -14.734 -9.877 {thr 59 o}U 34.332 -15.129 -9.624 {lys 56 hn} <2.507>P U 40.610 -17.970 -6.610 {asn 53 o}U 40.005 -17.976 -8.257 {gly 57 hn} <1.945>P U 39.367 -20.053 -6.998 {lys 54 o}U 40.518 -20.615 -7.460 {tyr 58 hn} <1.895>P U 37.993 -18.688 -8.845 {asn 53 o}U 39.220 -18.191 -8.928 {thr 59 hn} <2.818>P U 35.300 -17.951 -8.181 {lys 56 o}U 36.299 -18.577 -6.599 {glu 61 hn} <2.156>P U 30.981 -11.975 -9.934 {phe 50 o}U 32.167 -11.876 -10.862 @vectorlist {sc} color= sky master= {side ch} off { ca trp h 36 }P 33.339 -5.870 -16.904 { cb trp h 36 }32.324 -6.840 -17.512 { cg trp h 36 }32.916 -7.942 -18.316 { cd1 trp h 36 }33.110 -9.232 -17.914 { ne1 trp h 36 }33.642 -9.974 -18.942 { ce2 trp h 36 }33.805 -9.166 -20.041 { ne1 trp h 36 }33.642 -9.974 -18.942 { cg trp h 36 }P 32.916 -7.942 -18.316 { cd2 trp h 36 }33.368 -7.889 -19.690 { ce2 trp h 36 }33.805 -9.166 -20.041 { cz2 trp h 36 }34.298 -9.475 -21.318 { ch2 trp h 36 }34.341 -8.461 -22.234 { cd2 trp h 36 }P 33.368 -7.889 -19.690 { ce3 trp h 36 }33.425 -6.852 -20.646 { cz3 trp h 36 }33.914 -7.158 -21.919 { ch2 trp h 36 }34.341 -8.461 -22.234 { ca phe h 50 }P 33.707 -9.723 -11.791 { cb phe h 50 }34.762 -9.050 -10.869 { cg phe h 50 }34.484 -9.140 -9.361 { cd1 phe h 50 }34.295 -10.375 -8.713 { ce1 phe h 50 }34.131 -10.447 -7.317 { cz phe h 50 }34.153 -9.278 -6.548 { cg phe h 50 }P 34.484 -9.140 -9.361 { cd2 phe h 50 }34.499 -7.979 -8.577 { ce2 phe h 50 }34.336 -8.041 -7.177 { cz phe h 50 }34.153 -9.278 -6.548 { ca ile h 51 }P 34.953 -13.296 -11.856 { cb ile h 51 }35.021 -13.999 -13.228 { cg1 ile h 51 }34.958 -15.512 -13.045 { cd1 ile h 51 }34.407 -16.241 -14.284 { cb ile h 51 }P 35.021 -13.999 -13.228 { cg2 ile h 51 }36.211 -13.493 -14.064 { ca arg h 52 }P 37.556 -14.241 -9.288 { cb arg h 52 }37.222 -14.735 -7.881 { cg arg h 52 }36.131 -13.937 -7.197 { cd arg h 52 }35.889 -14.417 -5.784 { ne arg h 52 }35.120 -13.444 -5.013 { cz arg h 52 }33.793 -13.336 -4.999 { nh1 arg h 52 }33.006 -14.141 -5.713 { cz arg h 52 }P 33.793 -13.336 -4.999 { nh2 arg h 52 }33.250 -12.384 -4.258 { ca asn h 53 }P 40.884 -15.995 -9.777 { cb asn h 53 }42.224 -15.426 -9.285 { cg asn h 53 }42.342 -15.354 -7.738 { od1 asn h 53 }43.243 -14.700 -7.234 { cg asn h 53 }P 42.342 -15.354 -7.738 { nd2 asn h 53 }41.432 -15.992 -7.006 { ca lys h 54 }P 41.870 -19.661 -9.561 { cb lys h 54 }43.171 -20.222 -10.143 { cg lys h 54 }43.231 -21.751 -10.250 { cd lys h 54 }44.583 -22.158 -10.823 { ce lys h 54 }44.614 -23.586 -11.312 { nz lys h 54 }45.852 -23.833 -12.110 { ca ala h 55 }P 42.531 -19.436 -5.823 { cb ala h 55 }43.505 -18.470 -5.174 { ca lys h 56 }P 38.965 -18.215 -5.334 { cb lys h 56 }38.618 -16.726 -5.364 { cg lys h 56 }39.493 -15.859 -4.453 { cd lys h 56 }39.310 -16.177 -2.987 { ce lys h 56 }37.879 -15.924 -2.501 { nz lys h 56 }37.514 -14.469 -2.456 { ca tyr h 58 }P 36.578 -18.426 -10.378 { cb tyr h 58 }36.699 -19.281 -11.649 { cg tyr h 58 }38.096 -19.749 -12.005 { cd1 tyr h 58 }39.079 -18.847 -12.363 { ce1 tyr h 58 }40.364 -19.265 -12.712 { cz tyr h 58 }40.678 -20.610 -12.711 { oh tyr h 58 }41.954 -20.994 -13.092 { cg tyr h 58 }P 38.096 -19.749 -12.005 { cd2 tyr h 58 }38.419 -21.107 -12.000 { ce2 tyr h 58 }39.716 -21.543 -12.357 { cz tyr h 58 }40.678 -20.610 -12.711 { ca thr h 59 }P 33.277 -17.541 -8.662 { cb thr h 59 }33.009 -17.630 -7.153 { og1 thr h 59 }34.112 -17.053 -6.447 { cb thr h 59 }P 33.009 -17.630 -7.153 { cg2 thr h 59 }32.931 -19.046 -6.752 { ca thr h 60 }P 31.204 -14.489 -9.823 { cb thr h 60 }30.434 -14.681 -11.157 { og1 thr h 60 }29.220 -15.412 -10.894 { cb thr h 60 }P 30.434 -14.681 -11.157 { cg2 thr h 60 }31.295 -15.405 -12.214 { ca glu h 61 }P 29.513 -11.321 -8.579 { cb glu h 61 }30.304 -10.487 -7.562 { cg glu h 61 }30.894 -11.250 -6.412 { cd glu h 61 }29.866 -11.963 -5.522 { oe1 glu h 61 }28.646 -11.688 -5.533 { cd glu h 61 }P 29.866 -11.963 -5.522 { oe2 glu h 61 }30.298 -12.817 -4.753 { ca tyr h 62 }P 27.117 -9.102 -10.602 { cb tyr h 62 }26.022 -9.906 -11.359 { cg tyr h 62 }26.557 -11.098 -12.122 { cd1 tyr h 62 }27.040 -10.947 -13.435 { ce1 tyr h 62 }27.586 -12.016 -14.117 { cz tyr h 62 }27.656 -13.259 -13.498 { oh tyr h 62 }28.172 -14.294 -14.201 { cg tyr h 62 }P 26.557 -11.098 -12.122 { cd2 tyr h 62 }26.637 -12.369 -11.517 { ce2 tyr h 62 }27.187 -13.449 -12.198 { cz tyr h 62 }27.656 -13.259 -13.498 { ca arg h 74 }P 36.548 -17.354 -18.580 { cb arg h 74 }37.427 -16.828 -17.426 { cg arg h 74 }37.505 -17.764 -16.196 { cd arg h 74 }38.099 -17.073 -14.951 { ne arg h 74 }39.520 -16.773 -15.093 { cz arg h 74 }40.186 -15.872 -14.375 { nh1 arg h 74 }39.570 -15.155 -13.436 { cz arg h 74 }P 40.186 -15.872 -14.375 { nh2 arg h 74 }41.471 -15.685 -14.601 @vectorlist {SS} color= yellow master= {SS} {ca cys h 22 }P 38.215 -10.046 -23.762 {cb cys h 22 }37.950 -9.494 -22.343 { sg cys h 22 }39.373 -8.663 -21.575 { sg cys h 98 }38.720 -6.768 -21.484 {cb cys h 98 }37.472 -6.804 -20.136 {ca cys h 98 }37.168 -5.507 -19.351 @kinemage 2 @caption (B&T Fig. 17.3 T4 lysozyme SS mutants, with wildtype side chains in cyan. Animate between wildtype, 2SS, and 3SS forms; click "2Animate" to go between wildtype and 1SS. (from PDB files 3LZM, 172L, 167L, 152L) @onewidth @zoom 1.1 @zslab 200 @center 34.527 -6.854 13.128 @matrix -0.036644 -.563365 -.825395 .99926 -.01103 -.036834 .011648 -.826134 .563354 @2viewid {SS 3-97} @2zoom 3.00 @2zslab 200 @2center 31.031 -17.183 10.091 @2matrix 0.187035 -.608345 -.771319 .870584 .466385 -.156737 .455083 -.642183 .616847 @3viewid {SS 9-164} @3zoom 3.0 @3zslab 200 @3center 43.620 -19.513 8.769 @3matrix -0.832198 .188012 .521629 -.452657 -.773682 -.443302 .32023 -.605035 .728962 @4viewid {SS 21-142} @4zoom 3.00 @4zslab 150 @4center 45.951 0.245 3.363 @4matrix -0.728746 -.426005 -.536143 .657315 -.215637 -.722106 .19201 -.878647 .437164 @5viewid {Cys 54} @5zoom 2.08 @5zslab 200 @5center 47.412 -3.024 29.371 @5matrix -0.808011 -.508954 -.296788 .578178 -.588146 -.565503 .113263 -.62853 .769495 @group {T4 wildtype} dominant animate @vectorlist {Calphas} color= white {ca met 1}P 36.900 -23.524 8.993 {ca asn 2}34.757 -20.992 10.896 {c asn 2}35.156 -19.530 10.928 {o asn 2}36.306 -19.234 10.618 {c asn 2}P 35.156 -19.530 10.928 {n ile 3}34.226 -18.649 11.300 {ca ile 3}34.437 -17.218 11.334 {c ile 3}35.664 -16.833 12.145 {o ile 3}36.413 -15.904 11.778 {c ile 3}P 35.664 -16.833 12.145 {n phe 4}35.866 -17.502 13.284 {ca phe 4}37.022 -17.162 14.104 {ca glu 5}39.711 -19.023 12.179 {ca met 6}38.919 -16.971 9.102 {ca leu 7}39.362 -13.644 10.910 {ca arg 8}42.443 -14.885 12.735 {c arg 8}43.499 -14.877 11.623 {o arg 8}44.554 -14.270 11.737 {c arg 8}P 43.499 -14.877 11.623 {n ile 9}43.163 -15.460 10.496 {ca ile 9}44.038 -15.487 9.360 {c ile 9}44.157 -14.088 8.786 {o ile 9}45.245 -13.578 8.562 {c ile 9}P 44.157 -14.088 8.786 {n asp 10}43.050 -13.404 8.595 {ca asp 10}43.093 -12.059 8.011 {ca glu 11}43.921 -9.937 11.067 {ca gly 12}46.836 -11.766 12.720 {ca leu 13}47.489 -11.655 16.490 {ca arg 14}49.679 -8.925 18.103 {ca leu 15}50.051 -8.550 21.875 {ca lys 16}51.526 -5.013 21.866 {ca ile 17}49.796 -1.816 20.523 {ca tyr 18}50.377 -1.512 16.785 {ca lys 19}49.272 0.563 13.823 {ca asp 20}46.810 -1.014 11.420 {c asp 20}47.213 -0.525 10.022 {o asp 20}48.024 0.384 9.867 {c asp 20}P 47.213 -0.525 10.022 {n thr 21}46.599 -1.072 8.997 {ca thr 21}46.966 -0.705 7.631 {c thr 21}46.685 0.726 7.406 {o thr 21}47.347 1.332 6.582 {c thr 21}P 46.685 0.726 7.406 {n glu 22}45.679 1.259 8.113 {ca glu 22}45.296 2.693 7.950 {ca gly 23}47.775 3.877 10.551 {ca tyr 24}45.366 3.476 13.474 {ca tyr 25}46.196 2.208 16.951 {ca thr 26}45.101 -1.458 17.332 {ca ile 27}45.844 -4.478 19.419 {ca gly 28}45.085 -8.236 19.484 {ca ile 29}43.116 -9.700 16.623 {ca gly 30}42.277 -6.453 14.784 {ca his 31}40.675 -4.637 17.728 {ca leu 32}40.761 -0.933 16.797 {ca leu 33}41.535 1.222 19.786 {ca thr 34}41.208 4.795 18.464 {ca lys 35}41.465 6.773 15.291 {ca ser 36}43.356 9.365 17.323 {ca pro 37}47.003 10.052 16.704 {ca ser 38}47.986 9.917 20.320 {ca leu 39}49.601 6.754 21.622 {ca asn 40}48.462 8.082 24.891 {ca ala 41}44.850 8.203 23.855 {ca ala 42}45.395 4.580 22.721 {ca lys 43}46.906 3.387 25.938 {ca ser 44}43.972 4.898 27.762 {ca glu 45}41.379 3.192 25.579 {ca leu 46}43.216 -0.072 26.042 {ca asp 47}43.151 0.068 29.837 {ca lys 48}39.465 0.989 29.706 {ca ala 49}38.762 -1.966 27.425 {ca ile 50}40.693 -4.536 29.512 {ca gly 51}39.976 -3.222 32.968 {ca arg 52}43.588 -3.022 34.052 {ca asn 53}46.713 -0.960 33.601 {ca cys 54}48.221 -2.670 30.657 {ca asn 55}50.968 -0.344 29.706 {ca gly 56}50.278 -1.118 25.984 {ca val 57}50.571 -4.830 26.339 {ca ile 58}47.995 -7.639 26.758 {ca thr 59}47.962 -11.446 27.124 {ca lys 60}46.694 -14.039 24.653 {ca asp 61}43.630 -14.611 26.806 {ca glu 62}42.798 -10.844 26.844 {ca ala 63}43.250 -10.770 23.044 {ca glu 64}40.854 -13.613 22.598 {ca lys 65}38.300 -12.109 24.910 {ca leu 66}38.256 -8.850 22.921 {ca phe 67}37.984 -11.002 19.794 {ca asn 68}34.920 -12.880 21.080 {ca gln 69}33.260 -9.535 21.902 {ca asp 70}34.040 -8.075 18.536 {ca val 71}32.673 -11.039 16.530 {ca asp 72}29.482 -11.064 18.638 {ca ala 73}29.041 -7.327 18.192 {ca ala 74}29.605 -7.662 14.378 {ca val 75}26.881 -10.376 14.171 {ca arg 76}24.386 -8.421 16.385 {ca gly 77}25.051 -5.341 14.336 {ca ile 78}24.190 -7.056 11.064 {ca leu 79}20.982 -8.461 12.648 {ca arg 80}19.944 -5.002 13.784 {ca asn 81}20.727 -3.305 10.564 {ca ala 82}17.818 -2.859 8.116 {ca lys 83}20.037 -2.989 5.137 {ca leu 84}22.228 -5.869 6.214 {ca lys 85}19.793 -8.274 7.855 {ca pro 86}17.896 -9.176 4.710 {ca val 87}21.160 -9.970 2.909 {ca tyr 88}22.448 -12.068 5.800 {ca asp 89}19.206 -14.007 6.030 {ca ser 90}19.319 -14.789 2.352 {ca leu 91}22.812 -16.267 2.418 {ca asp 92}24.229 -19.760 2.945 {ca ala 93}26.549 -20.464 5.973 {ca val 94}29.892 -19.850 4.232 {ca arg 95}28.779 -16.616 2.562 {ca arg 96}27.413 -15.381 5.884 {c arg 96}28.735 -14.945 6.553 {o arg 96}28.915 -13.759 6.982 {c arg 96}P 28.735 -14.945 6.553 {n cys 97}29.681 -15.889 6.614 {ca cys 97}30.997 -15.587 7.183 {c cys 97}31.726 -14.453 6.440 {o cys 97}32.397 -13.623 7.063 {c cys 97}P 31.726 -14.453 6.440 {n ala 98}31.580 -14.423 5.098 {ca ala 98}32.218 -13.374 4.313 {ca leu 99}29.722 -10.630 5.241 {ca ile 100}30.665 -10.852 8.888 {ca asn 101}34.386 -10.430 7.882 {ca met 102}33.538 -7.211 5.935 {ca val 103}31.545 -5.793 8.895 {ca phe 104}34.339 -6.593 11.314 {ca gln 105}36.891 -4.773 9.142 {ca met 106}34.921 -1.812 8.007 {ca gly 107}31.921 -1.352 10.299 {ca glu 108}28.170 -1.714 9.689 {ca thr 109}27.902 1.669 8.136 {ca gly 110}30.724 1.090 5.739 {ca val 111}29.349 -2.210 4.431 {ca ala 112}25.769 -0.850 4.322 {ca gly 113}27.189 1.671 1.840 {ca phe 114}27.871 -1.107 -0.752 {ca thr 115}24.312 -0.809 -2.042 {ca asn 116}24.705 -2.373 -5.452 {ca ser 117}26.859 -5.314 -4.310 {ca leu 118}24.388 -6.078 -1.488 {ca arg 119}21.540 -6.185 -4.036 {ca met 120}23.481 -8.576 -6.265 {ca leu 121}24.393 -10.882 -3.391 {ca gln 122}20.742 -10.967 -2.343 {ca gln 123}19.858 -11.961 -5.853 {ca lys 124}22.544 -14.626 -5.808 {ca arg 125}24.383 -13.180 -8.839 {ca trp 126}27.799 -14.362 -7.627 {ca asp 127}30.031 -13.374 -10.466 {ca glu 128}28.456 -10.008 -10.817 {ca ala 129}28.730 -9.212 -7.182 {ca ala 130}32.460 -10.199 -7.135 {ca val 131}33.248 -7.834 -9.968 {ca asn 132}31.278 -4.964 -8.284 {ca leu 133}32.887 -5.486 -4.866 {ca ala 134}36.383 -5.104 -6.463 {ca lys 135}35.526 -1.545 -7.562 {ca ser 136}36.096 -0.048 -4.158 {ca arg 137}38.736 1.699 -2.096 {ca trp 138}38.607 -1.453 0.169 {ca tyr 139}39.873 -3.673 -2.684 {ca asn 140}42.575 -1.195 -3.781 {ca gln 141}43.850 -0.664 -0.247 {c gln 141}44.363 -1.976 0.370 {o gln 141}45.501 -2.043 0.884 {c gln 141}P 44.363 -1.976 0.370 {n thr 142}43.521 -3.037 0.419 {ca thr 142}43.933 -4.330 1.010 {c thr 142}43.522 -5.403 0.057 {o thr 142}42.627 -6.177 0.354 {c thr 142}P 43.522 -5.403 0.057 {n pro 143}44.140 -5.432 -1.130 {ca pro 143}43.754 -6.382 -2.183 {ca asn 144}44.950 -9.791 -0.830 {ca arg 145}42.428 -9.810 2.003 {ca ala 146}39.645 -8.362 -0.235 {ca lys 147}40.332 -11.084 -2.846 {ca arg 148}40.017 -13.801 -0.224 {ca val 149}36.625 -12.399 0.926 {ca ile 150}35.509 -11.879 -2.642 {ca thr 151}36.348 -15.478 -3.625 {ca thr 152}34.362 -16.650 -0.640 {ca phe 153}31.273 -14.795 -1.852 {ca arg 154}31.897 -15.913 -5.338 {ca thr 155}32.285 -19.655 -4.644 {ca gly 156}30.591 -20.276 -1.406 {ca thr 157}33.570 -22.455 -0.329 {ca trp 158}36.614 -21.931 1.898 {ca asp 159}39.131 -22.426 -0.836 {ca ala 160}40.764 -18.969 -0.472 {ca tyr 161}41.745 -19.826 3.036 {ca lys 162}42.739 -23.519 2.699 {ca asn 163}45.908 -22.467 1.444 {c asn 163}46.844 -22.069 2.602 {o asn 163}47.915 -22.603 2.842 {c asn 163}P 46.844 -22.069 2.602 {n leu 164}46.292 -21.060 3.282 {ca leu 164}46.721 -20.175 4.378 {c leu 164}46.954 -20.643 5.801 {o leu 164}47.807 -20.052 6.530 {c leu 164}P 46.954 -20.643 5.801 {oxt leu 164}46.195 -21.492 6.256 @balllist {S} color= yellow radius= .2 master= {mut sc} {sg cys 54}45.829 -3.792 29.827 {sg cys 97}31.386 -17.993 8.406 @vectorlist {mut sc} color= cyan master= {mut sc} {ca ile 3}P 34.437 -17.218 11.334 {cb ile 3}33.162 -16.447 11.738 {cg1 ile 3}33.339 -14.925 11.539 {cd1 ile 3}33.713 -14.481 10.097 {cb ile 3}P 33.162 -16.447 11.738 {cg2 ile 3}32.754 -16.772 13.189 {ca ile 9}P 44.038 -15.487 9.360 {cb ile 9}43.584 -16.516 8.321 {cg1 ile 9}44.005 -17.938 8.739 {cd1 ile 9}43.205 -18.992 8.023 {cb ile 9}P 43.584 -16.516 8.321 {cg2 ile 9}44.140 -16.185 6.921 {ca thr 21}P 46.966 -0.705 7.631 {cb thr 21}46.217 -1.510 6.544 {og1 thr 21}44.874 -1.147 6.666 {cb thr 21}P 46.217 -1.510 6.544 {cg2 thr 21}46.327 -3.036 6.734 {ca cys 54}P 48.221 -2.670 30.657 {cb cys 54}47.412 -3.024 29.371 {sg cys 54}45.829 -3.792 29.827 {ca cys 97}P 30.997 -15.587 7.183 {cb cys 97}31.904 -16.821 7.145 {sg cys 97}31.386 -17.993 8.406 {ca thr 142}P 43.933 -4.330 1.010 {cb thr 142}43.296 -4.587 2.421 {og1 thr 142}41.887 -4.358 2.385 {cb thr 142}P 43.296 -4.587 2.421 {cg2 thr 142}43.817 -3.575 3.427 {ca leu 164}P 46.721 -20.175 4.378 {cb leu 164}45.729 -18.992 4.404 {cg leu 164}46.058 -17.961 3.361 {cd1 leu 164}46.900 -18.556 2.247 {cg leu 164}P 46.058 -17.961 3.361 {cd2 leu 164}44.784 -17.380 2.842 @balllist {S} off color= brown radius= .15 master= {SS models} {sg cys 3 model} 31.896, -16.667, 10.480 {sg cys 164 model} 46.179, -17.853, 5.720 {sg cys 9 model} 44.715, -16.506, 6.923 {sg cys 21 model} 44.461, -1.131, 6.611 {sg cys 142 model} 43.795, -3.286, 3.557 @vectorlist {ss model} off color= gray master= {SS models} {cb ile 3}P 33.162, -16.447, 11.738 {sg cys 3 model} 31.896, -16.667, 10.480 {sg 3 model} P U 31.734, -17.089, 9.820 {sg cys 97} U 31.548, -17.571, 9.066 {cb leu 164}P 45.729, -18.992, 4.404 {sg cys 164 model} 46.179, -17.853, 5.720 {cb ile 9}P 43.584, -16.516, 8.321 {sg cys 9 model} 44.715, -16.506, 6.923 {sg 9 model} P U 45.219, -16.969, 6.509 {sg 164 model} U 45.675, -17.389, 6.134 {cb thr 21}P 46.217, -1.510, 6.544 {sg cys 21 model} 44.461, -1.131, 6.611 {cb thr 142}P 43.296, -4.587, 2.421 {sg cys 142 model} 43.795, -3.286, 3.557 {sg cys 21 model} P U 44.285, -1.699, 5.807 {sg cys 142 model} U 43.970, -2.718, 4.362 @group {T4 2 SS} dominant animate 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-10.083 16.809 {ca gly a 30}42.648 -6.873 15.058 {ca his a 31}40.764 -5.111 17.650 {ca leu a 32}40.831 -1.377 16.848 {ca leu a 33}41.779 0.988 19.709 {ca thr a 34}41.737 4.587 18.477 {ca lys a 35}41.941 6.514 15.148 {ca ser a 36}43.605 9.275 17.109 {ca pro a 37}47.295 9.710 16.505 {ca ser a 38}47.933 9.343 20.143 {ca leu a 39}49.397 6.260 21.618 {ca asn a 40}48.297 7.359 25.121 {ca ala a 41}44.888 7.537 23.689 {ca ala a 42}45.376 3.903 22.651 {ca lys a 43}46.712 2.525 25.942 {ca ser a 44}43.971 4.321 27.744 {ca glu a 45}41.366 2.888 25.488 {ca leu a 46}42.854 -0.529 25.863 {ca asp a 47}43.117 -0.293 29.639 {ca lys a 48}39.469 0.539 29.736 {ca ala a 49}38.664 -2.379 27.557 {ca ile a 50}40.593 -4.761 29.510 {ca gly a 51}39.782 -3.773 33.004 {ca arg a 52}43.398 -3.004 33.992 {ca asn a 53}46.612 -1.175 33.569 {ca thr a 54}48.057 -3.025 30.554 {ca asn a 55}50.955 -0.680 29.772 {ca gly a 56}50.171 -1.753 26.218 {ca val a 57}50.539 -5.493 26.395 {ca ile a 58}47.934 -8.162 26.936 {ca thr a 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3}31.031 -17.183 10.091 {sg cys a 97}31.590 -17.999 8.290 {cb cys a 97}32.149 -16.561 7.328 {ca cys a 97}31.143 -15.393 7.275 {ca cys a 9}P 43.344 -15.938 9.542 {cb cys a 9}42.766 -16.790 8.402 {sg cys a 9}42.621 -18.541 8.812 {sg cys a 164}44.487 -19.189 8.451 {cb cys a 164}44.470 -19.860 6.775 {ca cys a 164}45.767 -20.629 6.509 @group {T4 3 SS} dominant animate @vectorlist {Calphas} color= green {ca met 1}P 36.246 -23.759 8.817 {ca asn 2}33.928 -21.309 10.465 {ca cys 3}33.516 -17.599 10.732 {ca phe 4}35.943 -17.254 13.581 {ca glu 5}38.606 -19.274 11.799 {ca met 6}38.105 -17.268 8.724 {ca leu 7}38.594 -14.088 10.760 {ca arg 8}41.586 -15.407 12.610 {ca cys 9}43.109 -16.308 9.261 {ca asp 10}42.726 -12.778 7.919 {ca glu 11}43.445 -10.699 11.004 {ca gly 12}46.200 -12.765 12.451 {ca leu 13}47.259 -11.962 16.024 {ca arg 14}49.378 -9.145 17.382 {ca leu 15}49.996 -8.396 21.039 {ca lys 16}51.325 -4.873 20.302 {ca ile 17}49.658 -1.954 18.629 {ca tyr 18}50.017 -1.839 14.842 {ca lys 19}48.248 -0.272 11.881 {ca asp 20}45.925 -2.334 9.674 {ca cys 21}45.687 -2.024 5.925 {ca glu 22}43.181 0.818 6.547 {ca gly 23}45.977 2.660 8.375 {ca tyr 24}44.353 2.476 11.822 {ca tyr 25}45.907 1.475 15.167 {ca thr 26}44.706 -1.960 15.856 {ca ile 27}45.639 -4.791 18.231 {ca gly 28}45.131 -8.522 19.013 {ca ile 29}42.880 -10.206 16.429 {ca gly 30}41.651 -7.219 14.308 {ca his 31}40.785 -5.076 17.280 {ca leu 32}40.423 -1.468 16.161 {ca leu 33}41.575 0.935 18.826 {ca thr 34}41.111 4.343 17.172 {ca lys 35}40.497 6.070 13.855 {ca ser 36}42.651 8.853 15.252 {ca pro 37}46.140 9.297 13.900 {ca ser 38}47.648 9.489 17.395 {ca leu 39}49.365 6.667 19.190 {ca asn 40}48.605 8.280 22.409 {ca ala 41}44.869 8.082 21.706 {ca ala 42}45.145 4.397 20.727 {ca lys 43}47.150 3.826 23.882 {ca ser 44}44.438 5.384 25.938 {ca glu 45}41.811 3.441 24.181 {ca leu 46}43.754 0.302 24.790 {ca asp 47}43.856 0.686 28.532 {ca lys 48}40.206 1.713 28.633 {ca ala 49}39.176 -1.375 26.621 {ca ile 50}41.444 -3.605 28.742 {ca gly 51}40.785 -2.134 32.136 {ca arg 52}44.386 -2.110 33.107 {ca asn 53}47.645 -0.319 32.328 {ca thr 54}48.854 -2.369 29.402 {ca asn 55}51.491 0.039 28.385 {ca gly 56}50.885 -1.037 24.760 {ca val 57}50.923 -4.743 25.021 {ca ile 58}48.213 -7.280 25.819 {ca thr 59}48.017 -10.926 26.482 {ca lys 60}46.911 -13.651 24.212 {ca asp 61}43.775 -14.249 26.267 {ca glu 62}43.055 -10.638 26.451 {ca ala 63}43.047 -10.649 22.638 {ca glu 64}40.779 -13.597 22.628 {ca lys 65}38.373 -11.743 24.881 {ca leu 66}38.311 -8.676 22.688 {ca phe 67}37.822 -10.883 19.659 {ca asn 68}34.721 -12.572 21.056 {ca gln 69}33.274 -9.244 21.844 {ca asp 70}34.148 -7.897 18.392 {ca val 71}32.595 -10.818 16.607 {ca asp 72}29.449 -10.356 18.752 {ca ala 73}29.379 -6.757 17.844 {ca ala 74}29.582 -7.601 14.046 {ca val 75}26.705 -10.101 14.297 {ca arg 76}24.735 -7.607 16.312 {ca gly 77}25.061 -4.768 13.770 {ca ile 78}24.108 -6.979 10.887 {ca leu 79}20.962 -8.221 12.584 {ca arg 80}19.862 -4.825 13.463 {ca asn 81}20.674 -3.237 10.145 {ca ala 82}17.830 -3.184 7.707 {ca lys 83}20.269 -3.098 4.806 {ca leu 84}22.311 -6.061 6.094 {ca lys 85}19.915 -8.404 7.877 {ca pro 86}17.990 -9.563 4.784 {ca val 87}21.216 -10.099 2.899 {ca tyr 88}22.531 -12.090 5.765 {ca asp 89}19.443 -14.186 6.133 {ca ser 90}19.455 -15.047 2.436 {ca leu 91}23.020 -16.276 2.220 {ca asp 92}24.402 -19.705 2.771 {ca ala 93}26.687 -20.446 5.737 {ca val 94}29.951 -19.868 4.051 {ca arg 95}28.851 -16.603 2.405 {ca arg 96}27.449 -15.395 5.716 {ca cys 97}30.892 -15.667 7.107 {ca ala 98}32.189 -13.413 4.327 {ca leu 99}29.567 -10.815 5.273 {ca ile 100}30.553 -10.927 8.893 {ca asn 101}34.138 -10.545 7.838 {ca met 102}33.360 -7.258 5.989 {ca val 103}31.302 -5.954 8.920 {ca phe 104}33.996 -6.825 11.449 {ca gln 105}36.515 -5.040 9.415 {ca met 106}34.696 -1.965 8.216 {ca gly 107}31.674 -1.652 10.367 {ca glu 108}27.998 -1.826 9.822 {ca thr 109}27.712 1.631 8.142 {ca gly 110}30.624 0.982 5.854 {ca val 111}29.230 -2.252 4.383 {ca ala 112}25.762 -0.868 4.315 {ca gly 113}27.131 1.559 1.773 {ca phe 114}27.839 -1.192 -0.838 {ca thr 115}24.296 -0.942 -2.055 {ca asn 116}24.665 -2.664 -5.448 {ca ser 117}26.839 -5.504 -4.254 {ca leu 118}24.401 -6.131 -1.429 {ca arg 119}21.618 -6.385 -3.878 {ca met 120}23.550 -8.614 -6.180 {ca leu 121}24.460 -11.011 -3.411 {ca gln 122}20.916 -11.170 -2.324 {ca gln 123}19.870 -12.070 -5.828 {ca lys 124}22.585 -14.663 -6.161 {ca arg 125}24.406 -12.749 -8.883 {ca trp 126}27.817 -13.860 -7.538 {ca asp 127}30.016 -12.770 -10.399 {ca glu 128}28.305 -9.408 -10.591 {ca ala 129}28.736 -8.967 -6.866 {ca ala 130}32.420 -9.827 -7.143 {ca val 131}33.175 -7.366 -9.883 {ca asn 132}31.420 -4.704 -7.959 {ca leu 133}33.255 -5.296 -4.703 {ca ala 134}36.580 -5.170 -6.463 {ca lys 135}35.784 -1.565 -7.510 {ca ser 136}35.956 -0.286 -3.942 {ca arg 137}38.718 1.595 -2.120 {ca trp 138}38.557 -1.181 0.413 {ca tyr 139}39.990 -3.538 -2.331 {ca asn 140}42.737 -1.142 -3.238 {ca gln 141}43.771 -0.710 0.348 {ca cys 142}43.556 -4.394 1.519 {ca pro 143}43.809 -6.398 -1.785 {ca asn 144}45.001 -9.649 -0.347 {ca arg 145}42.321 -9.768 2.267 {ca ala 146}39.650 -8.334 -0.067 {ca lys 147}40.472 -10.885 -2.772 {ca arg 148}40.104 -13.617 -0.276 {ca val 149}36.707 -12.334 0.916 {ca ile 150}35.608 -11.763 -2.577 {ca thr 151}36.540 -15.166 -3.798 {ca thr 152}34.401 -16.552 -1.037 {ca phe 153}31.319 -14.635 -2.156 {ca arg 154}31.913 -15.678 -5.721 {ca thr 155}32.423 -19.296 -5.034 {ca gly 156}30.703 -20.005 -1.869 {ca thr 157}33.555 -22.435 -0.914 {ca trp 158}36.471 -22.078 1.527 {ca asp 159}39.062 -22.360 -1.257 {ca ala 160}40.674 -19.056 -0.363 {ca tyr 161}41.334 -20.166 3.180 {ca lys 162}42.383 -23.677 2.372 {ca asn 163}46.044 -23.238 3.484 {ca cys 164}45.250 -21.198 6.529 @subgroup {SS} dominant master= {SS} @balllist {S} color= gold radius= 0.2 {sg cys 3}30.830 -17.403 9.898 {sg cys 97}31.323 -18.162 8.168 {sg cys 21}43.602 -3.670 5.362 {sg cys 142}42.549 -3.104 3.771 {sg cys 9}42.191 -18.820 8.592 {sg cys 164}44.028 -19.653 8.537 @vectorlist {SS} color= yellow {ca cys 3}P 33.516 -17.599 10.732 {cb cys 3}32.259 -16.722 10.773 {sg cys 3}30.830 -17.403 9.898 {sg cys 97}31.323 -18.162 8.168 {cb cys 97}31.899 -16.845 7.113 {ca cys 97}30.892 -15.667 7.107 {ca cys 21}P 45.687 -2.024 5.925 {cb cys 21}45.329 -3.185 4.991 {sg cys 21}43.602 -3.670 5.362 {sg cys 142}42.549 -3.104 3.771 {cb cys 142}42.515 -4.511 2.641 {ca cys 142}43.556 -4.394 1.519 {ca cys 9}P 43.109 -16.308 9.261 {cb cys 9}42.504 -17.118 8.131 {sg cys 9}42.191 -18.820 8.592 {sg cys 164}44.028 -19.653 8.537 {cb cys 164}44.110 -20.181 6.780 {ca cys 164}45.250 -21.198 6.529 @group {T4 wildtype} dominant 2animate @vectorlist {Calphas} color= white {ca met 1}P 36.900 -23.524 8.993 {ca asn 2}34.757 -20.992 10.896 {ca ile 3}34.437 -17.218 11.334 {ca phe 4}37.022 -17.162 14.104 {ca glu 5}39.711 -19.023 12.179 {ca met 6}38.919 -16.971 9.102 {ca leu 7}39.362 -13.644 10.910 {ca arg 8}42.443 -14.885 12.735 {ca ile 9}44.038 -15.487 9.360 {ca asp 10}43.093 -12.059 8.011 {ca glu 11}43.921 -9.937 11.067 {ca gly 12}46.836 -11.766 12.720 {ca leu 13}47.489 -11.655 16.490 {ca arg 14}49.679 -8.925 18.103 {ca leu 15}50.051 -8.550 21.875 {ca lys 16}51.526 -5.013 21.866 {ca ile 17}49.796 -1.816 20.523 {ca tyr 18}50.377 -1.512 16.785 {ca lys 19}49.272 0.563 13.823 {ca asp 20}46.810 -1.014 11.420 {ca thr 21}46.966 -0.705 7.631 {ca glu 22}45.296 2.693 7.950 {ca gly 23}47.775 3.877 10.551 {ca tyr 24}45.366 3.476 13.474 {ca tyr 25}46.196 2.208 16.951 {ca thr 26}45.101 -1.458 17.332 {ca ile 27}45.844 -4.478 19.419 {ca gly 28}45.085 -8.236 19.484 {ca ile 29}43.116 -9.700 16.623 {ca gly 30}42.277 -6.453 14.784 {ca his 31}40.675 -4.637 17.728 {ca leu 32}40.761 -0.933 16.797 {ca leu 33}41.535 1.222 19.786 {ca thr 34}41.208 4.795 18.464 {ca lys 35}41.465 6.773 15.291 {ca ser 36}43.356 9.365 17.323 {ca pro 37}47.003 10.052 16.704 {ca ser 38}47.986 9.917 20.320 {ca leu 39}49.601 6.754 21.622 {ca asn 40}48.462 8.082 24.891 {ca ala 41}44.850 8.203 23.855 {ca ala 42}45.395 4.580 22.721 {ca lys 43}46.906 3.387 25.938 {ca ser 44}43.972 4.898 27.762 {ca glu 45}41.379 3.192 25.579 {ca leu 46}43.216 -0.072 26.042 {ca asp 47}43.151 0.068 29.837 {ca lys 48}39.465 0.989 29.706 {ca ala 49}38.762 -1.966 27.425 {ca ile 50}40.693 -4.536 29.512 {ca gly 51}39.976 -3.222 32.968 {ca arg 52}43.588 -3.022 34.052 {ca asn 53}46.713 -0.960 33.601 {ca cys 54}48.221 -2.670 30.657 {ca asn 55}50.968 -0.344 29.706 {ca gly 56}50.278 -1.118 25.984 {ca val 57}50.571 -4.830 26.339 {ca ile 58}47.995 -7.639 26.758 {ca thr 59}47.962 -11.446 27.124 {ca lys 60}46.694 -14.039 24.653 {ca asp 61}43.630 -14.611 26.806 {ca glu 62}42.798 -10.844 26.844 {ca ala 63}43.250 -10.770 23.044 {ca glu 64}40.854 -13.613 22.598 {ca lys 65}38.300 -12.109 24.910 {ca leu 66}38.256 -8.850 22.921 {ca phe 67}37.984 -11.002 19.794 {ca asn 68}34.920 -12.880 21.080 {ca gln 69}33.260 -9.535 21.902 {ca asp 70}34.040 -8.075 18.536 {ca val 71}32.673 -11.039 16.530 {ca asp 72}29.482 -11.064 18.638 {ca ala 73}29.041 -7.327 18.192 {ca ala 74}29.605 -7.662 14.378 {ca val 75}26.881 -10.376 14.171 {ca arg 76}24.386 -8.421 16.385 {ca gly 77}25.051 -5.341 14.336 {ca ile 78}24.190 -