@text Kinemage Supplement to Branden & Tooze "Introduction to Protein Structure", Second Edition Chapter 18 - DETERMINATION OF PROTEIN STRUCTURES Contents of file c18StDet.kin: *{Kin 1}* Crystal packing for scorpion toxin (like Fig. 18.3) *{Kin 2}* Concanavalin A, colored by crystallographic B-factor *{Kin 3}* CCHC Zn finger: multiple NMR models (like Fig. 18.20) *{Kinemage 1}* shows the set of distinct crystal contacts that occur in the structure of a scorpion toxin solved at 1A resolution. The central reference molecule is in yellows, and is shown with all of its side chains and associated waters. It makes eight different contacts to other molecules, which are equivalent in pairs, so only one of each pair is shown, with close-ups in View2 - 5. The symmetry elements in this crystal are 4-fold and 2-fold screw rotations parallel to the cell axes (gray). To see those relationships, turn off "side ch" and "water" temporarily and look down the cell axes. View2 through 5 are close-ups of each of the distinct contacts, in order of how extensive they are. Such crystal contacts can be sufficient to give a high degree of order, but they are much weaker than the domain or subunit contacts found biologically. Typically, there is a relatively small amount of direct contact between protein atoms, while the rest is mediated by shared water molecules. *{Kinemage 2}* shows the Calpha backbone of Concanavalin A colored according to crystallographic B-factor (or temperature factor), by a black-body spectrum where blues and purples are the coldest (B < 10) and yellows and pale yellows are the hottest (B > 40). The B-factor is a measure of how spread-out the electron density is, which can be due to thermal motion, to static disorder, or to the effect of errors. Just as the resolution and R-value of an x-ray structure determination are the best guide to its overall accuracy, the B-factor is the best guide for estimating the accuracy of a local region within a structure. B-factors can easily be consulted, since they are given in the PDB file. This structure was solved at 1.2A resolution from data collected at cryogenic temperatures and refined to an R-value of 11.8%, and therefore the atomic positions and conformational angles are known with exceedingly great accuracy. The structure is also very well ordered, with very low B-factors for most of the backbone. However, even in such an unusually excellent structure, some local parts may be poorly determined because they are actually mobile. In this case, two loops at extreme ends of the molecule show very high B-factors; they probably have multiple conformations even for the backbone, and the electron density is too spread out to be interpreted well. For comparison, choose View2 and turn on side chains to see a well-ordered, accurately known region of buried beta-sheet. Click on atoms to get their B-values; even the side chains all have Bs below 10 in this region. Now choose View3 to see one of the high-B loops; here many side chains have Bs of 50 to 70, and even the backbone is 30-40. Also, most of the side chains have been fit in two alternate conformations. At very high resolution, the crystallographer is more likely to see multiple conformations for some of the side chains. Often each conformation is very well defined, as for the Ile in View4. Other times they are simply the best that can be done to fit a smeared-out region of electron density, as might be the case for the high-B Lys in View5. *{Kinemage 3}* shows the NMR structure of a CCHC Zn finger domain from the HIV gag protein, where the level of agreement among the multiple models gives a similar guide to local accuracy of the structure. Again, a large spread between models can be due to real motion in the molecule, to sparse data, or to errors. For the Zn finger, the Zn ligand side chains and most of the backbone are both well-ordered and well-determined, while the chain ends are either quite mobile or poorly known. For NMR, there is often independent evidence for mobility, as is true in this case for the chain termini. The other guide to accuracy of an NMR structure (which can be applied either globally or locally) is the number of experimental constraints (such as NOE's) per residue. 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 (similar to Fig. 18.3) Crystal contacts in the structure of a scorpion toxin, with waters. The central molecule is in yellow with gold side chains; the neighboring molecules are in greens, pinks, or blues, with side chains only in the contacts. Waters in contacts are colored to match the molecule the neighboring molecule, while the rest are red. View2 - 5 are closeups of each of the different crystal contacts. (from PDB file 1AHO) @onewidth @zoom 1.10 @zslab 180 @center 0 0 0 @matrix 0.511275 -.325012 .795591 .62181 .778927 -.081394 -.593253 .536321 .600342 @2viewid {g contact} @2zoom 2.67 @2zslab 130 @2center 10.012 1.401 -4.653 @2matrix -0.969677 -.006982 .24429 .239998 .161446 .957255 -.046123 .986857 -.154875 @3viewid {p contact} @3zoom 2.86 @3zslab 160 @3center -8.157 9.774 1.839 @3matrix -0.001217 -.99998 .006221 .989848 -.002089 -.142115 .142125 .005985 .98983 @4viewid {b contact} @4zoom 2.86 @4zslab 200 @4center -4.342 -4.188 8.028 @4matrix 0.489910 -.184269 .852075 .088292 .982867 .161790 -.86729 -.004031 .497785 @5viewid {b' contact} @5zoom 2.86 @5zslab 130 @5center -4.342 -1.747 -5.119 @5matrix -0.606072 .221094 -.764063 -.07486 .940473 .331521 .791879 .258124 -.553443 @master {side ch} @master {water} @group {cell} @vectorlist {axes} color= gray {O}P 0.000 0.000 0.000 {+X}45.901 0.000 0.000 {O}P 0.000 0.000 0.000 {+Y}0.000 40.700 0.000 {O}P 0.000 0.000 0.000 {+Z}0.000 0.000 30.100 @group {Scorp tox y} dominant @vectorlist {mc} color= yellowtint {n val 1}P -5.066 0.058 13.305 {ca val 1}-4.754 0.599 11.939 {c val 1}-3.621 1.579 12.121 {o val 1}-3.354 2.058 13.220 {c val 1}P -3.621 1.579 12.121 {n lys 2}-2.935 1.92 11.013 {ca lys 2}-1.807 2.822 11.065 {c lys 2}-1.672 3.493 9.703 {o lys 2}-2.14 3.055 8.683 {c lys 2}P -1.672 3.493 9.703 {n asp 3}-0.952 4.628 9.700 {ca asp 3}-0.648 5.35 8.487 {c asp 3}0.84 5.242 8.160 {o asp 3}1.633 5.085 9.122 {c asp 3}P 0.84 5.242 8.160 {n gly 4}1.236 5.367 6.913 {ca gly 4}2.647 5.435 6.627 {c gly 4}2.997 5.084 5.190 {o gly 4}2.152 4.86 4.320 {c gly 4}P 2.997 5.084 5.190 {n tyr 5}4.317 5.073 4.948 {ca tyr 5}4.851 4.743 3.624 {c tyr 5}4.902 3.253 3.458 {o tyr 5}5.649 2.562 4.175 {c tyr 5}P 4.902 3.253 3.458 {n ile 6}4.167 2.716 2.493 {ca ile 6}4.155 1.272 2.239 {c ile 6}5.483 0.86 1.615 {o ile 6}6.11 1.571 0.867 {c ile 6}P 5.483 0.86 1.615 {n val 7}5.886 -0.382 1.947 {ca val 7}7.128 -0.945 1.406 {c val 7}6.943 -2.384 0.982 {o val 7}5.968 -3.045 1.368 {c val 7}P 6.943 -2.384 0.982 {n asp 8}7.852 -2.885 0.152 {ca asp 8}7.938 -4.294 -0.248 {c asp 8}8.572 -5.038 0.949 {o asp 8}8.789 -4.536 2.050 {c asp 8}P 8.572 -5.038 0.949 {n asp 9}8.899 -6.313 0.690 {ca asp 9}9.454 -7.193 1.726 {c asp 9}10.865 -6.855 2.068 {o asp 9}11.365 -7.556 2.999 {c asp 9}P 10.865 -6.855 2.068 {n val 10}11.539 -5.98 1.374 {ca val 10}12.916 -5.644 1.707 {c val 10}13.068 -4.144 2.043 {o val 10}14.076 -3.57 1.917 {c val 10}P 13.068 -4.144 2.043 {n asn 11}11.936 -3.517 2.483 {ca asn 11}11.94 -2.158 2.979 {c asn 11}12.096 -1.088 1.929 {o asn 11}12.527 0.005 2.272 {c asn 11}P 12.096 -1.088 1.929 {n acys 12}11.777 -1.274 0.601 {c asn 11}P 12.096 -1.088 1.929 {n bcys 12}11.503 -1.503 0.812 {n acys 12}P 11.777 -1.274 0.601 {ca acys 12}11.811 -0.298 -0.455 {n bcys 12}P 11.503 -1.503 0.812 {ca bcys 12}11.623 -0.484 -0.262 {ca acys 12}P 11.811 -0.298 -0.455 {c acys 12}10.387 0.251 -0.721 {ca bcys 12}P 11.623 -0.484 -0.262 {c bcys 12}10.271 0.199 -0.506 {c acys 12}P 10.387 0.251 -0.721 {o acys 12}9.398 -0.462 -0.917 {c bcys 12}P 10.271 0.199 -0.506 {o bcys 12}9.28 -0.529 -0.459 {c acys 12}P 10.387 0.251 -0.721 {n thr 13}10.311 1.539 -0.709 {ca thr 13}9.068 2.293 -0.965 {c thr 13}8.609 2.174 -2.402 {o thr 13}9.341 1.771 -3.313 {c bcys 12}P 10.271 0.199 -0.506 {n thr 13}10.311 1.539 -0.709 {c thr 13}P 8.609 2.174 -2.402 {n tyr 14}7.335 2.541 -2.624 {ca tyr 14}6.674 2.496 -3.919 {c tyr 14}6.84 3.831 -4.650 {o tyr 14}6.256 4.851 -4.232 {c tyr 14}P 6.84 3.831 -4.650 {n phe 15}7.615 3.844 -5.714 {ca phe 15}7.753 5.017 -6.574 {c phe 15}6.395 5.378 -7.150 {o phe 15}5.604 4.519 -7.468 {c phe 15}P 6.395 5.378 -7.150 {n cys 16}6.165 6.679 -7.332 {ca cys 16}4.916 7.132 -7.901 {c cys 16}5.095 8.504 -8.553 {o cys 16}6.005 9.231 -8.253 {c cys 16}P 5.095 8.504 -8.553 {n gly 17}4.113 8.823 -9.417 {ca gly 17}3.942 10.152 -9.973 {c gly 17}2.535 10.693 -9.740 {o gly 17}2.387 11.926 -9.600 {c gly 17}P 2.535 10.693 -9.740 {n arg 18}1.558 9.847 -9.618 {ca arg 18}0.163 10.30 -9.501 {c arg 18}-0.498 9.862 -8.231 {o arg 18}-0.307 8.714 -7.772 {c arg 18}P -0.498 9.862 -8.231 {n asn 19}-1.363 10.688 -7.674 {ca asn 19}-2.058 10.30 -6.461 {c asn 19}-2.966 9.127 -6.651 {o asn 19}-3.066 8.242 -5.771 {c asn 19}P -2.966 9.127 -6.651 {n ala 20}-3.65 9.042 -7.798 {ca ala 20}-4.59 7.961 -8.024 {c ala 20}-3.934 6.593 -8.004 {o ala 20}-4.528 5.608 -7.577 {c ala 20}P -3.934 6.593 -8.004 {n tyr 21}-2.707 6.534 -8.541 {ca tyr 21}-1.943 5.282 -8.526 {c tyr 21}-1.735 4.846 -7.100 {o tyr 21}-1.952 3.665 -6.735 {c tyr 21}P -1.735 4.846 -7.100 {n cys 22}-1.30 5.749 -6.206 {ca cys 22}-1.096 5.365 -4.825 {c cys 22}-2.396 5.024 -4.126 {o cys 22}-2.425 4.122 -3.294 {c cys 22}P -2.396 5.024 -4.126 {n asn 23}-3.474 5.741 -4.437 {ca asn 23}-4.745 5.388 -3.810 {c asn 23}-5.07 3.928 -4.112 {o asn 23}-5.504 3.201 -3.219 {c asn 23}P -5.07 3.928 -4.112 {n glu 24}-4.881 3.516 -5.341 {ca glu 24}-5.136 2.127 -5.742 {c glu 24}-4.21 1.172 -5.012 {o glu 24}-4.678 0.155 -4.494 {c glu 24}P -4.21 1.172 -5.012 {n glu 25}-2.903 1.441 -4.966 {ca glu 25}-1.986 0.539 -4.309 {c glu 25}-2.315 0.431 -2.831 {o glu 25}-2.198 -0.652 -2.205 {c glu 25}P -2.315 0.431 -2.831 {n cys 26}-2.686 1.527 -2.178 {ca cys 26}-3.033 1.523 -0.782 {c cys 26}-4.307 0.712 -0.501 {o cys 26}-4.387 -0.002 0.502 {c cys 26}P -4.307 0.712 -0.501 {n thr 27}-5.286 0.822 -1.381 {ca thr 27}-6.533 0.077 -1.198 {c thr 27}-6.33 -1.426 -1.528 {o thr 27}-7.026 -2.268 -0.904 {c thr 27}P -6.33 -1.426 -1.528 {n lys 28}-5.405 -1.773 -2.375 {ca lys 28}-5.086 -3.185 -2.662 {c lys 28}-4.668 -3.833 -1.348 {o lys 28}-4.919 -5.054 -1.109 {c lys 28}P -4.668 -3.833 -1.348 {n leu 29}-3.945 -3.106 -0.474 {ca leu 29}-3.451 -3.542 0.820 {c leu 29}-4.455 -3.35 1.939 {o leu 29}-4.122 -3.584 3.124 {c leu 29}P -4.455 -3.35 1.939 {n lys 30}-5.687 -2.978 1.623 {ca lys 30}-6.779 -2.805 2.562 {c lys 30}-6.688 -1.536 3.408 {o lys 30}-7.351 -1.40 4.412 {c lys 30}P -6.688 -1.536 3.408 {n gly 31}-5.875 -0.579 2.961 {ca gly 31}-5.90 0.734 3.588 {c gly 31}-7.122 1.504 3.077 {o gly 31}-7.834 1.093 2.161 {c gly 31}P -7.122 1.504 3.077 {n glu 32}-7.359 2.624 3.705 {ca glu 32}-8.473 3.50 3.374 {c glu 32}-8.274 4.24 2.069 {o glu 32}-9.139 4.301 1.198 {c glu 32}P -8.274 4.24 2.069 {n ser 33}-7.085 4.864 1.908 {ca ser 33}-6.795 5.772 0.811 {c ser 33}-5.318 6.092 0.860 {o ser 33}-4.61 5.66 1.789 {c ser 33}P -5.318 6.092 0.860 {n gly 34}-4.831 6.815 -0.123 {ca gly 34}-3.458 7.257 -0.074 {c gly 34}-3.156 8.206 -1.216 {o gly 34}-4.036 8.514 -2.049 {c gly 34}P -3.156 8.206 -1.216 {n tyr 35}-1.902 8.672 -1.268 {ca tyr 35}-1.517 9.652 -2.271 {c tyr 35}-0.026 9.52 -2.521 {o tyr 35}0.677 8.786 -1.814 {c tyr 35}P -0.026 9.52 -2.521 {n cys 36}0.459 10.184 -3.560 {ca cys 36}1.875 10.178 -3.920 {c cys 36}2.556 11.357 -3.256 {o cys 36}2.291 12.516 -3.602 {c cys 36}P 2.556 11.357 -3.256 {n gln 37}3.423 11.07 -2.271 {ca gln 37}4.19 12.119 -1.631 {c gln 37}5.411 12.40 -2.520 {o gln 37}6.363 11.613 -2.559 {c gln 37}P 5.411 12.40 -2.520 {n trp 38}5.385 13.53 -3.229 {ca trp 38}6.538 13.919 -4.005 {c trp 38}7.588 14.407 -3.014 {o trp 38}7.344 15.048 -2.015 {c trp 38}P 7.588 14.407 -3.014 {n ala 39}8.828 14.084 -3.349 {ca ala 39}9.943 14.601 -2.543 {c ala 39}9.917 14.271 -1.068 {o ala 39}10.256 15.026 -0.201 {c ala 39}P 9.917 14.271 -1.068 {n ser 40}9.54 13.021 -0.752 {ca ser 40}9.712 12.471 0.580 {c ser 40}11.231 12.238 0.728 {o ser 40}11.987 12.329 -0.230 {c ser 40}P 11.231 12.238 0.728 {n pro 41}11.677 11.868 1.922 {ca pro 41}13.102 11.542 2.126 {c pro 41}13.555 10.358 1.282 {o pro 41}14.775 10.15 1.130 {c pro 41}P 13.555 10.358 1.282 {n tyr 42}12.633 9.621 0.696 {ca tyr 42}12.893 8.438 -0.118 {c tyr 42}12.605 8.705 -1.565 {o tyr 42}12.523 7.775 -2.385 {c tyr 42}P 12.605 8.705 -1.565 {n gly 43}12.464 9.97 -1.946 {ca gly 43}12.054 10.317 -3.316 {c gly 43}10.534 10.269 -3.361 {o gly 43}9.862 10.268 -2.301 {c gly 43}P 10.534 10.269 -3.361 {n asn 44}9.96 10.256 -4.520 {ca asn 44}8.498 10.152 -4.596 {c asn 44}8.089 8.784 -4.045 {o asn 44}8.648 7.755 -4.456 {c asn 44}P 8.089 8.784 -4.045 {n ala 45}7.115 8.772 -3.145 {ca ala 45}6.707 7.508 -2.518 {c ala 45}5.257 7.558 -2.132 {o ala 45}4.751 8.605 -1.644 {c ala 45}P 5.257 7.558 -2.132 {n cys 46}4.548 6.44 -2.268 {ca cys 46}3.165 6.376 -1.845 {c cys 46}3.054 6.354 -0.285 {o cys 46}3.774 5.646 0.420 {c cys 46}P 3.054 6.354 -0.285 {n tyr 47}2.095 7.147 0.193 {ca tyr 47}1.76 7.245 1.622 {c tyr 47}0.295 6.824 1.750 {o tyr 47}-0.55 7.304 0.984 {c tyr 47}P 0.295 6.824 1.750 {n cys 48}0.002 5.937 2.694 {ca cys 48}-1.332 5.405 2.872 {c cys 48}-1.882 5.722 4.254 {o cys 48}-1.161 5.793 5.261 {c cys 48}P -1.882 5.722 4.254 {n tyr 49}-3.209 5.855 4.333 {ca tyr 49}-3.936 6.044 5.581 {c tyr 49}-4.69 4.763 5.967 {o tyr 49}-5.29 4.128 5.107 {c tyr 49}P -4.69 4.763 5.967 {n lys 50}-4.674 4.486 7.239 {ca lys 50}-5.491 3.412 7.821 {c lys 50}-5.249 2.041 7.215 {o lys 50}-6.167 1.273 6.948 {c lys 50}P -5.249 2.041 7.215 {n leu 51}-3.969 1.695 7.094 {ca leu 51}-3.602 0.341 6.761 {c leu 51}-3.834 -0.589 7.938 {o leu 51}-3.719 -0.214 9.087 {c leu 51}P -3.834 -0.589 7.938 {n pro 52}-4.104 -1.871 7.664 {ca pro 52}-4.128 -2.838 8.755 {c pro 52}-2.747 -2.876 9.447 {o pro 52}-1.684 -2.689 8.855 {c pro 52}P -2.747 -2.876 9.447 {n asp 53}-2.771 -3.262 10.729 {ca asp 53}-1.576 -3.311 11.539 {c asp 53}-0.564 -4.337 11.063 {o asp 53}0.605 -4.23 11.405 {c asp 53}P -0.564 -4.337 11.063 {n his 54}-1.002 -5.335 10.296 {ca his 54}-0.071 -6.346 9.829 {c his 54}0.751 -5.908 8.633 {o his 54}1.771 -6.57 8.332 {c his 54}P 0.751 -5.908 8.633 {n val 55}0.418 -4.80 7.958 {ca val 55}1.158 -4.351 6.765 {c val 55}2.456 -3.699 7.156 {o val 55}2.463 -2.876 8.093 {c val 55}P 2.456 -3.699 7.156 {n arg 56}3.544 -4.001 6.481 {ca arg 56}4.815 -3.37 6.745 {c arg 56}4.863 -1.961 6.158 {o arg 56}4.546 -1.753 4.995 {c arg 56}P 4.863 -1.961 6.158 {n thr 57}5.309 -1.02 6.984 {ca thr 57}5.597 0.332 6.527 {c thr 57}7.104 0.59 6.740 {o thr 57}7.80 -0.159 7.424 {c thr 57}P 7.104 0.59 6.740 {n lys 58}7.579 1.686 6.159 {ca lys 58}9.001 1.95 6.152 {c lys 58}9.625 2.028 7.516 {o lys 58}9.147 2.691 8.443 {c lys 58}P 9.625 2.028 7.516 {n gly 59}10.758 1.347 7.663 {ca gly 59}11.598 1.397 8.862 {c gly 59}12.99 1.816 8.482 {o gly 59}13.277 2.118 7.314 {c gly 59}P 12.99 1.816 8.482 {n pro 60}13.895 1.827 9.451 {ca pro 60}15.259 2.242 9.192 {c pro 60}15.959 1.321 8.222 {o pro 60}15.702 0.132 8.143 {c pro 60}P 15.959 1.321 8.222 {n gly 61}16.881 1.916 7.457 {ca gly 61}17.676 1.218 6.461 {c gly 61}17.305 1.787 5.111 {o gly 61}16.118 1.916 4.748 {c gly 61}P 17.305 1.787 5.111 {n arg 62}18.309 2.05 4.286 {ca arg 62}18.10 2.624 2.975 {c arg 62}17.834 1.542 1.936 {o arg 62}18.50 0.53 1.866 {c arg 62}P 17.834 1.542 1.936 {n acys 63}16.871 1.817 1.057 {c arg 62}P 17.834 1.542 1.936 {n bcys 63}16.797 1.803 1.157 {n acys 63}P 16.871 1.817 1.057 {ca acys 63}16.527 0.904 -0.048 {n bcys 63}P 16.797 1.803 1.157 {ca bcys 63}16.504 1.194 -0.118 {ca acys 63}P 16.527 0.904 -0.048 {c acys 63}16.031 1.87 -1.097 {ca bcys 63}P 16.504 1.194 -0.118 {c bcys 63}16.161 2.287 -1.131 {c acys 63}P 16.031 1.87 -1.097 {o acys 63}15.103 2.665 -0.799 {c bcys 63}P 16.161 2.287 -1.131 {o bcys 63}15.365 3.212 -0.939 {c acys 63}P 16.031 1.87 -1.097 {n his 64}16.667 1.98 -2.306 {ca his 64}16.335 2.912 -3.371 {c his 64}16.238 2.182 -4.697 {o his 64}15.051 1.876 -5.120 {c his 64}P 16.238 2.182 -4.697 {oxt his 64}17.303 1.884 -5.289 {c bcys 63}P 16.161 2.287 -1.131 {n his 64}16.667 1.98 -2.306 @vectorlist {sc} color= gold master= {side ch} {ca val 1}P -4.754 0.599 11.939 {cb val 1}-5.946 1.219 11.203 {cg1 val 1}-6.989 0.144 10.973 {cb val 1}P -5.946 1.219 11.203 {cg2 val 1}-6.494 2.382 11.998 {ca lys 2}P -1.807 2.822 11.065 {cb lys 2}-0.538 2.074 11.385 {cg lys 2}-0.119 1.073 10.366 {cd lys 2}1.304 0.595 10.669 {ce lys 2}1.581 -0.556 9.740 {nz lys 2}3.015 -0.908 9.879 {ca asp 3}P -0.648 5.35 8.487 {cb asp 3}-0.937 6.855 8.655 {cg asp 3}-2.359 7.175 9.091 {od1 asp 3}-3.28 6.409 8.885 {cg asp 3}P -2.359 7.175 9.091 {od2 asp 3}-2.501 8.311 9.661 {ca tyr 5}P 4.851 4.743 3.624 {cb tyr 5}6.255 5.298 3.473 {cg tyr 5}6.326 6.818 3.470 {cd1 tyr 5}6.072 7.532 2.327 {ce1 tyr 5}6.177 8.928 2.319 {cz tyr 5}6.552 9.573 3.449 {oh tyr 5}6.666 10.964 3.420 {cg tyr 5}P 6.326 6.818 3.470 {cd2 tyr 5}6.707 7.508 4.619 {ce2 tyr 5}6.799 8.889 4.612 {cz tyr 5}6.552 9.573 3.449 {ca ile 6}P 4.155 1.272 2.239 {cb ile 6}2.955 0.878 1.372 {cg1 ile 6}2.766 1.753 0.138 {cd1 ile 6}1.771 1.19 -0.861 {cb ile 6}P 2.955 0.878 1.372 {cg2 ile 6}1.728 0.823 2.290 {ca val 7}P 7.128 -0.945 1.406 {cb val 7}8.256 -0.913 2.455 {cg1 val 7}8.703 0.534 2.700 {cb val 7}P 8.256 -0.913 2.455 {cg2 val 7}7.893 -1.608 3.748 {ca asp 8}P 7.938 -4.294 -0.248 {cb asp 8}8.682 -4.497 -1.547 {cg asp 8}10.134 -4.14 -1.565 {od1 asp 8}10.659 -3.821 -0.483 {cg asp 8}P 10.134 -4.14 -1.565 {od2 asp 8}10.724 -4.16 -2.677 {ca asp 9}P 9.454 -7.193 1.726 {cb asp 9}9.308 -8.657 1.265 {cg aasp 9}10.198 -9.003 0.070 {od1aasp 9}10.052 -8.373 -1.046 {cb asp 9}P 9.308 -8.657 1.265 {cg basp 9}7.851 -9.10 1.119 {od1basp 9}7.259 -9.001 -0.022 {ca val 10}P 12.916 -5.644 1.707 {cb val 10}13.932 -6.097 0.625 {cg1 val 10}13.984 -7.617 0.485 {cb val 10}P 13.932 -6.097 0.625 {cg2 val 10}13.668 -5.443 -0.718 {ca asn 11}P 11.94 -2.158 2.979 {cb asn 11}12.986 -2.002 4.112 {cg asn 11}12.724 -0.798 5.024 {od1 asn 11}11.592 -0.56 5.466 {cg asn 11}P 12.724 -0.798 5.024 {nd2 asn 11}13.78 -0.071 5.346 {ca thr 13}P 9.068 2.293 -0.965 {cb thr 13}9.25 3.761 -0.538 {og1 thr 13}10.462 4.274 -1.095 {cb thr 13}P 9.25 3.761 -0.538 {cg2 thr 13}9.324 3.905 0.971 {ca tyr 14}P 6.674 2.496 -3.919 {cb tyr 14}5.179 2.245 -3.759 {cg tyr 14}4.707 0.851 -3.440 {cd1 tyr 14}5.061 0.208 -2.279 {ce1 tyr 14}4.563 -1.057 -1.978 {cz tyr 14}3.66 -1.621 -2.837 {oh tyr 14}3.108 -2.87 -2.523 {cg tyr 14}P 4.707 0.851 -3.440 {cd2 tyr 14}3.808 0.243 -4.300 {ce2 tyr 14}3.274 -0.998 -3.988 {cz tyr 14}3.66 -1.621 -2.837 {ca phe 15}P 7.753 5.017 -6.574 {cb phe 15}8.752 4.691 -7.717 {cg phe 15}8.811 5.858 -8.665 {cd1 phe 15}9.547 6.984 -8.325 {ce1 phe 15}9.531 8.12 -9.145 {cz phe 15}8.77 8.118 -10.279 {cg phe 15}P 8.811 5.858 -8.665 {cd2 phe 15}8.072 5.871 -9.823 {ce2 phe 15}8.038 7.002 -10.634 {cz phe 15}8.77 8.118 -10.279 {ca arg 18}P 0.163 10.30 -9.501 {cb arg 18}-0.666 9.718 -10.643 {cg arg 18}-0.267 10.158 -12.033 {cd arg 18}-1.116 9.474 -13.101 {ne arg 18}-1.042 8.024 -13.088 {cz arg 18}0.049 7.28 -13.213 {nh1 arg 18}1.237 7.847 -13.407 {cz arg 18}P 0.049 7.28 -13.213 {nh2 arg 18}-0.022 5.96 -13.116 {ca asn 19}P -2.058 10.30 -6.461 {cb asn 19}-2.87 11.496 -5.945 {cg asn 19}-1.986 12.577 -5.392 {od1 asn 19}-0.84 12.35 -4.997 {cg asn 19}P -1.986 12.577 -5.392 {nd2 asn 19}-2.493 13.807 -5.344 {ca ala 20}P -4.59 7.961 -8.024 {cb ala 20}-5.40 8.141 -9.310 {ca tyr 21}P -1.943 5.282 -8.526 {cb tyr 21}-0.619 5.486 -9.259 {cg tyr 21}0.371 4.36 -9.016 {cd1 tyr 21}0.181 3.112 -9.608 {ce1 tyr 21}1.067 2.075 -9.388 {cz tyr 21}2.102 2.262 -8.505 {oh tyr 21}2.947 1.179 -8.287 {cg tyr 21}P 0.371 4.36 -9.016 {cd2 tyr 21}1.434 4.494 -8.115 {ce2 tyr 21}2.288 3.453 -7.861 {cz tyr 21}2.102 2.262 -8.505 {ca asn 23}P -4.745 5.388 -3.810 {cb asn 23}-5.845 6.337 -4.252 {cg asn 23}-7.03 6.21 -3.324 {od1 asn 23}-6.971 6.627 -2.180 {cg asn 23}P -7.03 6.21 -3.324 {nd2 asn 23}-8.149 5.68 -3.809 {ca glu 24}P -5.136 2.127 -5.742 {cb glu 24}-4.965 1.952 -7.249 {cg aglu 24}-5.938 2.589 -8.197 {cd aglu 24}-5.45 2.702 -9.627 {oe1aglu 24}-4.535 1.98 -10.096 {cb glu 24}P -4.965 1.952 -7.249 {cg bglu 24}-5.083 0.492 -7.667 {cd bglu 24}-5.516 0.208 -9.078 {oe1bglu 24}-5.56 1.17 -9.874 {cd aglu 24}P -5.45 2.702 -9.627 {oe2aglu 24}-5.987 3.569 -10.363 {cd bglu 24}P -5.516 0.208 -9.078 {oe2bglu 24}-5.825 -0.966 -9.404 {ca glu 25}P -1.986 0.539 -4.309 {cb glu 25}-0.531 0.944 -4.553 {cg glu 25}-0.126 0.766 -6.017 {cd glu 25}-0.247 -0.643 -6.553 {oe1 glu 25}0.121 -1.596 -5.871 {cd glu 25}P -0.247 -0.643 -6.553 {oe2 glu 25}-0.773 -0.812 -7.683 {ca thr 27}P -6.533 0.077 -1.198 {cb thr 27}-7.73 0.691 -1.906 {og1 thr 27}-7.464 0.694 -3.280 {cb thr 27}P -7.73 0.691 -1.906 {cg2 thr 27}-8.019 2.132 -1.466 {ca lys 28}P -5.086 -3.185 -2.662 {cb lys 28}-3.977 -3.367 -3.676 {cg lys 28}-4.342 -3.101 -5.119 {cd lys 28}-3.168 -3.379 -6.034 {ce lys 28}-3.44 -3.02 -7.488 {nz lys 28}-2.174 -3.122 -8.245 {ca leu 29}P -3.451 -3.542 0.820 {cb leu 29}-2.116 -2.869 1.159 {cg leu 29}-0.996 -3.117 0.174 {cd1 leu 29}0.196 -2.207 0.418 {cg leu 29}P -0.996 -3.117 0.174 {cd2 leu 29}-0.53 -4.569 0.233 {ca lys 30}P -6.779 -2.805 2.562 {cb lys 30}-7.08 -4.048 3.415 {cg lys 30}-7.393 -5.279 2.581 {ca glu 32}P -8.473 3.50 3.374 {cb glu 32}-8.611 4.567 4.489 {cg glu 32}-9.704 5.60 4.243 {cd glu 32}-9.458 6.927 4.880 {oe1 glu 32}-8.544 7.631 4.503 {cd glu 32}P -9.458 6.927 4.880 {oe2 glu 32}-10.213 7.269 5.813 {ca ser 33}P -6.795 5.772 0.811 {cb ser 33}-7.59 7.061 1.011 {og ser 33}-7.135 7.787 2.147 {ca tyr 35}P -1.517 9.652 -2.271 {cb tyr 35}-1.893 11.095 -1.817 {cg tyr 35}-1.019 11.612 -0.699 {cd1 tyr 35}-1.219 11.242 0.632 {ce1 tyr 35}-0.388 11.662 1.636 {cz tyr 35}0.679 12.485 1.343 {oh tyr 35}1.521 12.888 2.359 {cg tyr 35}P -1.019 11.612 -0.699 {cd2 tyr 35}0.043 12.484 -0.944 {ce2 tyr 35}0.89 12.904 0.047 {cz tyr 35}0.679 12.485 1.343 {ca gln 37}P 4.19 12.119 -1.631 {cb gln 37}4.656 11.71 -0.231 {cg gln 37}5.54 12.73 0.464 {cd gln 37}4.801 13.995 0.780 {oe1 gln 37}3.848 13.963 1.587 {cd gln 37}P 4.801 13.995 0.780 {ne2 gln 37}5.103 15.102 0.112 {ca trp 38}P 6.538 13.919 -4.005 {cb trp 38}6.185 15.063 -4.980 {cg trp 38}5.545 14.544 -6.214 {cd1 trp 38}4.339 13.901 -6.347 {ne1 trp 38}4.122 13.54 -7.641 {ce2 trp 38}5.20 13.901 -8.403 {ne1 trp 38}4.122 13.54 -7.641 {cg trp 38}P 5.545 14.544 -6.214 {cd2 trp 38}6.094 14.551 -7.550 {ce2 trp 38}5.20 13.901 -8.403 {cz2 trp 38}5.417 13.747 -9.776 {ch2 trp 38}6.583 14.237 -10.272 {cd2 trp 38}P 6.094 14.551 -7.550 {ce3 trp 38}7.30 15.031 -8.090 {cz3 trp 38}7.513 14.866 -9.443 {ch2 trp 38}6.583 14.237 -10.272 {ca ala 39}P 9.943 14.601 -2.543 {cb ala 39}10.173 16.108 -2.729 {ca ser 40}P 9.712 12.471 0.580 {cb ser 40}8.967 11.144 0.715 {og ser 40}9.76 10.023 0.326 {ca pro 41}P 13.102 11.542 2.126 {cb pro 41}13.239 11.236 3.617 {cg pro 41}12.017 11.827 4.236 {cd pro 41}10.924 11.783 3.171 {n pro 41}P 11.677 11.868 1.922 {cd pro 41}10.924 11.783 3.171 {ca tyr 42}P 12.893 8.438 -0.118 {cb tyr 42}11.997 7.27 0.377 {cg tyr 42}11.86 7.26 1.880 {cd1 tyr 42}12.968 7.048 2.672 {ce1 tyr 42}12.885 7.095 4.050 {cz tyr 42}11.665 7.302 4.649 {oh tyr 42}11.571 7.341 6.031 {cg tyr 42}P 11.86 7.26 1.880 {cd2 tyr 42}10.64 7.484 2.517 {ce2 tyr 42}10.54 7.506 3.895 {cz tyr 42}11.665 7.302 4.649 {ca asn 44}P 8.498 10.152 -4.596 {cb asn 44}8.009 10.254 -6.018 {cg asn 44}8.239 11.591 -6.714 {od1 asn 44}8.731 12.521 -6.107 {cg asn 44}P 8.239 11.591 -6.714 {nd2 asn 44}7.855 11.621 -7.986 {ca ala 45}P 6.707 7.508 -2.518 {cb ala 45}7.531 7.281 -1.258 {ca tyr 47}P 1.76 7.245 1.622 {cb tyr 47}1.94 8.676 2.105 {cg tyr 47}1.811 8.865 3.600 {cd1 tyr 47}0.572 8.998 4.224 {ce1 tyr 47}0.453 9.156 5.594 {cz tyr 47}1.581 9.126 6.377 {oh tyr 47}1.48 9.304 7.750 {cg tyr 47}P 1.811 8.865 3.600 {cd2 tyr 47}2.925 8.833 4.415 {ce2 tyr 47}2.825 8.984 5.793 {cz tyr 47}1.581 9.126 6.377 {ca tyr 49}P -3.936 6.044 5.581 {cb tyr 49}-4.96 7.17 5.420 {cg tyr 49}-4.315 8.511 5.198 {cd1 tyr 49}-3.783 9.215 6.256 {ce1 tyr 49}-3.217 10.479 6.069 {cz tyr 49}-3.195 11.023 4.822 {oh tyr 49}-2.674 12.287 4.618 {cg tyr 49}P -4.315 8.511 5.198 {cd2 tyr 49}-4.292 9.095 3.939 {ce2 tyr 49}-3.719 10.353 3.740 {cz tyr 49}-3.195 11.023 4.822 {ca lys 50}P -5.491 3.412 7.821 {cb lys 50}-6.983 3.783 7.840 {cg lys 50}-7.273 5.057 8.588 {cd lys 50}-8.772 5.315 8.711 {ce lys 50}-9.006 6.662 9.378 {ca leu 51}P -3.602 0.341 6.761 {cb leu 51}-2.083 0.293 6.501 {cg leu 51}-1.593 1.085 5.309 {cd1 leu 51}-0.089 1.311 5.420 {cg leu 51}P -1.593 1.085 5.309 {cd2 leu 51}-1.886 0.377 3.990 {ca pro 52}P -4.128 -2.838 8.755 {cb pro 52}-4.342 -4.188 8.028 {cg pro 52}-4.901 -3.836 6.695 {cd pro 52}-4.348 -2.454 6.351 {n pro 52}P -4.104 -1.871 7.664 {cd pro 52}-4.348 -2.454 6.351 {ca asp 53}P -1.576 -3.311 11.539 {cb asp 53}-1.962 -3.609 12.998 {cg asp 53}-2.72 -2.538 13.699 {od1 asp 53}-2.622 -1.348 13.352 {cg asp 53}P -2.72 -2.538 13.699 {od2 asp 53}-3.392 -2.87 14.736 {ca his 54}P -0.071 -6.346 9.829 {cb his 54}-0.816 -7.647 9.493 {cg his 54}-1.841 -7.528 8.418 {nd1 his 54}-1.679 -7.407 7.089 {ce1 his 54}-2.933 -7.398 6.497 {ne2 his 54}-3.814 -7.506 7.472 {ce1 his 54}-2.933 -7.398 6.497 {cg his 54}P -1.841 -7.528 8.418 {cd2 his 54}-3.192 -7.617 8.632 {ne2 his 54}-3.814 -7.506 7.472 {ce1 his 54}-2.933 -7.398 6.497 {ca val 55}P 1.158 -4.351 6.765 {cb val 55}0.27 -3.375 5.947 {cg1 val 55}1.031 -2.691 4.820 {cb val 55}P 0.27 -3.375 5.947 {cg2 val 55}-0.955 -4.071 5.388 {ca arg 56}P 4.815 -3.37 6.745 {cb arg 56}5.957 -4.194 6.135 {cg arg 56}7.336 -3.772 6.602 {cd arg 56}8.473 -4.482 5.849 {ne arg 56}8.738 -5.853 6.319 {cz arg 56}9.493 -6.122 7.380 {nh1 arg 56}10.049 -5.127 8.062 {cz arg 56}P 9.493 -6.122 7.380 {nh2 arg 56}9.711 -7.382 7.734 {ca thr 57}P 5.597 0.332 6.527 {cb thr 57}4.713 1.382 7.180 {og1 thr 57}4.707 1.195 8.609 {cb thr 57}P 4.713 1.382 7.180 {cg2 thr 57}3.295 1.28 6.638 {ca lys 58}P 9.001 1.95 6.152 {cb lys 58}9.209 3.274 5.382 {cg lys 58}10.673 3.678 5.203 {cd lys 58}11.424 2.783 4.234 {ce lys 58}12.841 3.267 4.022 {nz lys 58}13.586 2.453 3.023 {ca pro 60}P 15.259 2.242 9.192 {cb pro 60}15.927 2.223 10.577 {cg pro 60}15.069 1.31 11.409 {cd pro 60}13.672 1.471 10.862 {n pro 60}P 13.895 1.827 9.451 {cd pro 60}13.672 1.471 10.862 {ca arg 62}P 18.10 2.624 2.975 {cb arg 62}19.319 3.473 2.590 {cg arg 62}19.054 4.313 1.352 {cd arg 62}19.888 5.584 1.258 {ne arg 62}19.493 6.321 0.054 {cz arg 62}20.081 6.002 -1.074 {nh1 arg 62}21.049 5.118 -1.093 {cz arg 62}P 20.081 6.002 -1.074 {nh2 arg 62}19.688 6.575 -2.209 {ca his 64}P 16.335 2.912 -3.371 {cb his 64}17.38 4.037 -3.368 {cg his 64}17.149 5.121 -4.362 {nd1 his 64}15.991 5.895 -4.340 {ce1 his 64}16.06 6.755 -5.334 {ne2 his 64}17.182 6.596 -5.997 {ce1 his 64}16.06 6.755 -5.334 {cg his 64}P 17.149 5.121 -4.362 {cd2 his 64}17.886 5.559 -5.401 {ne2 his 64}17.182 6.596 -5.997 {ce1 his 64}16.06 6.755 -5.334 @vectorlist {SS} color= yellow {ca acys 12}P 11.811 -0.298 -0.455 {cb acys 12}12.294 -0.762 -1.828 {sg acys 12}13.992 -0.38 -2.264 {sg acys 63}15.153 -1.347 -0.932 {cb acys 63}15.514 -0.162 0.380 {ca acys 63}16.527 0.904 -0.048 {ca cys 16}P 4.916 7.132 -7.901 {cb cys 16}3.857 7.235 -6.794 {sg cys 16}4.339 8.344 -5.401 {sg cys 36}3.743 10.20 -5.981 {cb cys 36}2.038 10.268 -5.435 {ca cys 36}1.875 10.178 -3.920 {ca cys 22}P -1.096 5.365 -4.825 {cb cys 22}-0.39 6.501 -4.099 {sg cys 22}1.328 6.728 -4.582 {sg cys 46}2.25 4.981 -4.129 {cb cys 46}2.493 5.107 -2.312 {ca cys 46}3.165 6.376 -1.845 {ca cys 26}P -3.033 1.523 -0.782 {cb cys 26}-3.25 2.95 -0.289 {sg cys 26}-1.746 3.969 -0.276 {sg cys 48}-0.637 3.205 1.222 {cb cys 48}-1.353 3.883 2.735 {ca cys 48}-1.332 5.405 2.872 @balllist {water} color= red master= {water} radius= 0.100 {o hoh 1}18.211 -2.172 -2.443 {o hoh 2}18.413 -0.321 -2.910 {o hoh 3}19.184 0.597 -2.439 {o hoh 4}20.476 2.361 -2.599 {o hoh 5}2.334 -0.608 14.844 {o hoh 6}0.569 -1.058 14.111 {o hoh 7}-0.459 -0.056 14.527 {o hoh 11}6.562 3.125 9.158 {o hoh 12}6.827 1.942 10.104 {o hoh 15}16.785 -3.92 2.003 {o hoh 16}18.164 -2.057 0.700 {o hoh 17}16.489 -3.841 0.886 {o hoh 18}17.377 -4.392 -1.182 {o hoh 19}16.023 -4.10 -3.238 {o hoh 21}1.104 14.253 -8.682 {o hoh 22}1.017 14.024 -6.845 {o hoh 23}1.178 14.51 -5.280 {o hoh 24}-0.797 16.21 -5.093 {o hoh 25}0.90 15.002 -3.576 {o hoh 26}3.317 15.681 -2.773 {o hoh 27}2.147 15.65 -1.222 {o hoh 28}-0.002 16.297 -1.005 {o hoh 36}18.072 4.481 8.399 {o hoh 37}17.168 4.788 7.303 {o hoh 38}17.694 6.221 5.969 {o hoh 39}16.945 5.643 4.121 {o hoh 40}15.558 4.729 5.896 {o hoh 41}14.558 4.748 6.682 {o hoh 42}12.946 5.321 7.755 {o hoh 43}9.521 -5.16 -4.813 {o hoh 46}6.983 -7.442 4.545 {o hoh 47}7.708 -8.629 4.854 {o hoh 51}17.83 7.974 -8.616 {o hoh 61}11.142 -2.998 8.525 {o hoh 62}10.696 -2.257 7.773 {o hoh 63}9.975 -2.071 7.087 {o hoh 66}-8.777 0.766 6.869 {o hoh 67}-7.56 -1.063 7.313 {o hoh 71}-10.439 0.757 1.305 {o hoh 72}-9.795 -0.914 0.834 {o hoh 76}23.032 1.189 3.627 {o hoh 77}21.133 -0.158 2.878 {o hoh 101}5.857 3.956 -0.483 {o hoh 102}13.581 -1.50 8.886 {o hoh 103}12.702 3.158 0.230 {o hoh 104}15.45 4.33 1.963 {o hoh 105}-11.172 9.757 6.769 {o hoh 106}-6.086 10.105 -2.977 {o hoh 107}5.306 1.875 -7.248 {o hoh 108}11.455 7.241 -4.979 {o hoh 109}-10.085 5.158 -1.416 {o hoh 110}5.985 5.173 7.366 {o hoh 111}9.756 5.192 -3.535 {o hoh 112}15.329 5.916 -0.289 {o hoh 113}-4.019 11.294 -9.556 {o hoh 114}-12.25 6.071 6.986 {o hoh 115}-0.007 -2.502 -3.394 {o hoh 116}13.585 5.201 -2.624 {o hoh 117}12.399 2.776 -3.695 {o hoh 118}-6.674 10.34 1.218 {o hoh 119}2.264 7.058 -10.680 {o hoh 120}-0.711 10.178 9.044 {o hoh 121}-5.516 -3.539 11.883 {o hoh 122}21.023 1.439 5.345 {o hoh 123}16.858 7.651 -1.907 {o hoh 124}13.287 -4.092 -3.879 {o hoh 130}-4.395 5.197 11.259 {o hoh 131}3.53 -2.582 2.509 {o hoh 132}5.705 -5.73 2.649 {o hoh 133}-1.338 13.416 -8.740 {o hoh 134}3.346 -5.857 4.132 {o hoh 135}-3.087 -6.246 3.513 {o hoh 136}-0.221 5.73 12.384 {o hoh 137}-6.495 9.737 -5.810 {o hoh 138}-7.008 -2.036 13.714 {o hoh 139}16.463 -1.282 4.278 {o hoh 140}-5.708 7.923 9.296 {o hoh 141}-2.273 0.495 -9.570 {o hoh 142}-7.692 10.008 5.442 {o hoh 143}3.487 9.36 9.390 {o hoh 144}7.064 12.477 5.494 {o hoh 145}0.734 -7.651 5.436 {o hoh 147}10.353 17.192 -6.823 {o hoh 148}-7.419 5.584 -7.425 {o hoh 149}-5.85 1.829 15.388 {o hoh 150}14.375 12.331 7.160 {o hoh 151}6.711 17.738 -1.638 {o hoh 152}-4.532 10.076 9.894 {o hoh 153}-6.206 12.097 -7.576 {o hoh 160}1.534 -3.518 -7.295 {o hoh 161}17.825 7.557 2.441 {o hoh 162}16.158 5.965 10.301 {o hoh 163}-9.081 2.095 -5.244 {o hoh 164}2.374 13.161 -12.571 {o hoh 165}11.42 17.774 0.118 {o hoh 166}-0.61 -7.173 2.804 {o hoh 167}-4.411 -1.421 16.558 {o hoh 168}3.54 3.568 10.085 {o hoh 169}-10.762 1.952 5.470 {o hoh 170}3.786 -4.313 -0.330 {o hoh 171}-4.342 -7.335 1.073 {o hoh 172}-3.762 -2.249 -10.538 {o hoh 174}-4.38 -6.147 10.707 {o hoh 175}-9.196 -3.687 -2.583 {o hoh 176}-0.246 -5.749 -3.302 {o hoh 177}4.956 3.977 -10.505 {o hoh 178}4.172 6.512 9.615 {o hoh 179}-10.21 -1.644 -6.176 {o hoh 180}-8.003 -1.751 -4.800 {o hoh 181}8.251 15.717 1.614 {o hoh 182}-6.862 5.777 12.505 {o hoh 183}-11.272 4.607 -3.633 {o hoh 184}1.913 11.489 -14.698 {o hoh 187}-10.158 1.967 9.818 {o hoh 190}12.149 -10.071 2.395 {o hoh 191}11.099 11.413 -9.583 {o hoh 192}-2.932 3.951 -12.073 {o hoh 193}2.346 -5.486 1.993 {o hoh 195}-0.184 8.566 11.895 {o hoh 197}13.934 9.304 7.055 {o hoh 198}-7.251 1.482 -12.526 {o hoh 199}-7.764 -3.275 9.377 {o hoh 200}11.738 14.971 6.074 {o hoh 202}-1.127 3.402 14.542 {o hoh 203}-4.92 5.825 -12.112 {o hoh 204}6.842 10.673 -11.010 {o hoh 205}1.94 3.259 -13.139 {o hoh 206}8.906 6.355 7.428 @group {Sc tox g} dominant @subgroup {} nobutton @vectorlist {mc} color= greentint {n val 1}P 28.017 -0.058 -1.745 {ca val 1}27.705 -0.599 -3.111 {c val 1}26.572 -1.579 -2.929 {o val 1}26.305 -2.058 -1.830 {c val 1}P 26.572 -1.579 -2.929 {n lys 2}25.886 -1.92 -4.037 {ca lys 2}24.758 -2.822 -3.985 {c lys 2}24.623 -3.493 -5.347 {o lys 2}25.091 -3.055 -6.367 {c lys 2}P 24.623 -3.493 -5.347 {n asp 3}23.903 -4.628 -5.350 {ca asp 3}23.599 -5.35 -6.563 {c asp 3}22.111 -5.242 -6.890 {o asp 3}21.318 -5.085 -5.928 {c asp 3}P 22.111 -5.242 -6.890 {n gly 4}21.715 -5.367 -8.137 {ca gly 4}20.304 -5.435 -8.423 {c gly 4}19.954 -5.084 -9.860 {o gly 4}20.799 -4.86 -10.730 {c gly 4}P 19.954 -5.084 -9.860 {n tyr 5}18.634 -5.073 -10.102 {ca tyr 5}18.10 -4.743 -11.426 {c tyr 5}18.049 -3.253 -11.592 {o tyr 5}17.302 -2.562 -10.875 {c tyr 5}P 18.049 -3.253 -11.592 {n ile 6}18.784 -2.716 -12.557 {ca ile 6}18.796 -1.272 -12.811 {c ile 6}17.468 -0.86 -13.435 {o ile 6}16.841 -1.571 -14.183 {c ile 6}P 17.468 -0.86 -13.435 {n val 7}17.065 0.382 -13.103 {ca val 7}15.823 0.945 -13.644 {c val 7}16.008 2.384 -14.068 {o val 7}16.983 3.045 -13.682 {c val 7}P 16.008 2.384 -14.068 {n asp 8}15.099 2.885 -14.898 {ca asp 8}15.013 4.294 -15.298 {c asp 8}14.379 5.038 -14.101 {o asp 8}14.162 4.536 -13.000 {c asp 8}P 14.379 5.038 -14.101 {n asp 9}14.052 6.313 -14.360 {ca asp 9}13.497 7.193 -13.324 {c asp 9}12.086 6.855 -12.982 {o asp 9}11.586 7.556 -12.051 {c asp 9}P 12.086 6.855 -12.982 {n val 10}11.412 5.98 -13.676 {ca val 10}10.035 5.644 -13.343 {c val 10}9.883 4.144 -13.007 {o val 10}8.875 3.57 -13.133 {c val 10}P 9.883 4.144 -13.007 {n asn 11}11.015 3.517 -12.567 {ca asn 11}11.011 2.158 -12.071 {c asn 11}10.855 1.088 -13.121 {o asn 11}10.424 -0.005 -12.778 {c asn 11}P 10.855 1.088 -13.121 {n acys 12}11.174 1.274 -14.449 {c asn 11}P 10.855 1.088 -13.121 {n bcys 12}11.448 1.503 -14.238 {n acys 12}P 11.174 1.274 -14.449 {ca acys 12}11.14 0.298 -15.505 {n bcys 12}P 11.448 1.503 -14.238 {ca bcys 12}11.328 0.484 -15.312 {ca acys 12}P 11.14 0.298 -15.505 {c acys 12}12.564 -0.251 -15.771 {ca bcys 12}P 11.328 0.484 -15.312 {c bcys 12}12.68 -0.199 -15.556 {c acys 12}P 12.564 -0.251 -15.771 {o acys 12}13.553 0.462 -15.967 {c bcys 12}P 12.68 -0.199 -15.556 {o bcys 12}13.671 0.529 -15.509 {c acys 12}P 12.564 -0.251 -15.771 {n thr 13}12.64 -1.539 -15.759 {ca thr 13}13.883 -2.293 -16.015 {c thr 13}14.342 -2.174 -17.452 {o thr 13}13.61 -1.771 -18.363 {c bcys 12}P 12.68 -0.199 -15.556 {n thr 13}12.64 -1.539 -15.759 {c thr 13}P 14.342 -2.174 -17.452 {n tyr 14}15.616 -2.541 -17.674 {ca tyr 14}16.277 -2.496 -18.969 {c tyr 14}16.111 -3.831 -19.700 {o tyr 14}16.695 -4.851 -19.282 {c tyr 14}P 16.111 -3.831 -19.700 {n phe 15}15.336 -3.844 -20.764 {ca phe 15}15.198 -5.017 -21.624 {c phe 15}16.556 -5.378 -22.200 {o phe 15}17.347 -4.519 -22.518 {c phe 15}P 16.556 -5.378 -22.200 {n cys 16}16.786 -6.679 -22.382 {ca cys 16}18.035 -7.132 -22.951 {c cys 16}17.856 -8.504 -23.603 {o cys 16}16.946 -9.231 -23.303 {c cys 16}P 17.856 -8.504 -23.603 {n gly 17}18.838 -8.823 -24.467 {ca gly 17}19.009 -10.152 -25.023 {c gly 17}20.416 -10.693 -24.790 {o gly 17}20.564 -11.926 -24.650 {c gly 17}P 20.416 -10.693 -24.790 {n arg 18}21.393 -9.847 -24.668 {ca arg 18}22.788 -10.30 -24.551 {c arg 18}23.449 -9.862 -23.281 {o arg 18}23.258 -8.714 -22.822 {c arg 18}P 23.449 -9.862 -23.281 {n asn 19}24.314 -10.688 -22.724 {ca asn 19}25.009 -10.30 -21.511 {c asn 19}25.917 -9.127 -21.701 {o asn 19}26.017 -8.242 -20.821 {c asn 19}P 25.917 -9.127 -21.701 {n ala 20}26.601 -9.042 -22.848 {ca ala 20}27.541 -7.961 -23.074 {c ala 20}26.885 -6.593 -23.054 {o ala 20}27.479 -5.608 -22.627 {c ala 20}P 26.885 -6.593 -23.054 {n tyr 21}25.658 -6.534 -23.591 {ca tyr 21}24.894 -5.282 -23.576 {c tyr 21}24.686 -4.846 -22.150 {o tyr 21}24.903 -3.665 -21.785 {c tyr 21}P 24.686 -4.846 -22.150 {n cys 22}24.251 -5.749 -21.256 {ca cys 22}24.047 -5.365 -19.875 {c cys 22}25.347 -5.024 -19.176 {o cys 22}25.376 -4.122 -18.344 {c cys 22}P 25.347 -5.024 -19.176 {n asn 23}26.425 -5.741 -19.487 {ca asn 23}27.696 -5.388 -18.860 {c asn 23}28.021 -3.928 -19.162 {o asn 23}28.455 -3.201 -18.269 {c asn 23}P 28.021 -3.928 -19.162 {n glu 24}27.832 -3.516 -20.391 {ca glu 24}28.087 -2.127 -20.792 {c glu 24}27.161 -1.172 -20.062 {o glu 24}27.629 -0.155 -19.544 {c glu 24}P 27.161 -1.172 -20.062 {n glu 25}25.854 -1.441 -20.016 {ca glu 25}24.937 -0.539 -19.359 {c glu 25}25.266 -0.431 -17.881 {o glu 25}25.149 0.652 -17.255 {c glu 25}P 25.266 -0.431 -17.881 {n cys 26}25.637 -1.527 -17.228 {ca cys 26}25.984 -1.523 -15.832 {c cys 26}27.258 -0.712 -15.551 {o cys 26}27.338 0.002 -14.548 {c cys 26}P 27.258 -0.712 -15.551 {n thr 27}28.237 -0.822 -16.431 {ca thr 27}29.484 -0.077 -16.248 {c thr 27}29.281 1.426 -16.578 {o thr 27}29.977 2.268 -15.954 {c thr 27}P 29.281 1.426 -16.578 {n lys 28}28.356 1.773 -17.425 {ca lys 28}28.037 3.185 -17.712 {c lys 28}27.619 3.833 -16.398 {o lys 28}27.87 5.054 -16.159 {c lys 28}P 27.619 3.833 -16.398 {n leu 29}26.896 3.106 -15.524 {ca leu 29}26.402 3.542 -14.230 {c leu 29}27.406 3.35 -13.111 {o leu 29}27.073 3.584 -11.926 {c leu 29}P 27.406 3.35 -13.111 {n lys 30}28.638 2.978 -13.427 {ca lys 30}29.73 2.805 -12.488 {c lys 30}29.639 1.536 -11.642 {o lys 30}30.302 1.40 -10.638 {c lys 30}P 29.639 1.536 -11.642 {n gly 31}28.826 0.579 -12.089 {ca gly 31}28.851 -0.734 -11.462 {c gly 31}30.073 -1.504 -11.973 {o gly 31}30.785 -1.093 -12.889 {c gly 31}P 30.073 -1.504 -11.973 {n glu 32}30.31 -2.624 -11.345 {ca glu 32}31.424 -3.50 -11.676 {c glu 32}31.225 -4.24 -12.981 {o glu 32}32.09 -4.301 -13.852 {c glu 32}P 31.225 -4.24 -12.981 {n ser 33}30.036 -4.864 -13.142 {ca ser 33}29.746 -5.772 -14.239 {c ser 33}28.269 -6.092 -14.190 {o ser 33}27.561 -5.66 -13.261 {c ser 33}P 28.269 -6.092 -14.190 {n gly 34}27.782 -6.815 -15.173 {ca gly 34}26.409 -7.257 -15.124 {c gly 34}26.107 -8.206 -16.266 {o gly 34}26.987 -8.514 -17.099 {c gly 34}P 26.107 -8.206 -16.266 {n tyr 35}24.853 -8.672 -16.318 {ca tyr 35}24.468 -9.652 -17.321 {c tyr 35}22.977 -9.52 -17.571 {o tyr 35}22.274 -8.786 -16.864 {c tyr 35}P 22.977 -9.52 -17.571 {n cys 36}22.492 -10.184 -18.610 {ca cys 36}21.076 -10.178 -18.970 {c cys 36}20.395 -11.357 -18.306 {o cys 36}20.66 -12.516 -18.652 {c cys 36}P 20.395 -11.357 -18.306 {n gln 37}19.528 -11.07 -17.321 {ca gln 37}18.761 -12.119 -16.681 {c gln 37}17.54 -12.40 -17.570 {o gln 37}16.588 -11.613 -17.609 {c gln 37}P 17.54 -12.40 -17.570 {n trp 38}17.566 -13.53 -18.279 {ca trp 38}16.413 -13.919 -19.055 {c trp 38}15.363 -14.407 -18.064 {o trp 38}15.607 -15.048 -17.065 {c trp 38}P 15.363 -14.407 -18.064 {n ala 39}14.123 -14.084 -18.399 {ca ala 39}13.008 -14.601 -17.593 {c ala 39}13.034 -14.271 -16.118 {o ala 39}12.695 -15.026 -15.251 {c ala 39}P 13.034 -14.271 -16.118 {n ser 40}13.411 -13.021 -15.802 {ca ser 40}13.239 -12.471 -14.470 {c ser 40}11.72 -12.238 -14.322 {o ser 40}10.964 -12.329 -15.280 {c ser 40}P 11.72 -12.238 -14.322 {n pro 41}11.274 -11.868 -13.128 {ca pro 41}9.849 -11.542 -12.924 {c pro 41}9.396 -10.358 -13.768 {o pro 41}8.176 -10.15 -13.920 {c pro 41}P 9.396 -10.358 -13.768 {n tyr 42}10.318 -9.621 -14.354 {ca tyr 42}10.058 -8.438 -15.168 {c tyr 42}10.346 -8.705 -16.615 {o tyr 42}10.428 -7.775 -17.435 {c tyr 42}P 10.346 -8.705 -16.615 {n gly 43}10.487 -9.97 -16.996 {ca gly 43}10.897 -10.317 -18.366 {c gly 43}12.417 -10.269 -18.411 {o gly 43}13.089 -10.268 -17.351 {c gly 43}P 12.417 -10.269 -18.411 {n asn 44}12.991 -10.256 -19.570 {ca asn 44}14.453 -10.152 -19.646 {c asn 44}14.862 -8.784 -19.095 {o asn 44}14.303 -7.755 -19.506 {c asn 44}P 14.862 -8.784 -19.095 {n ala 45}15.836 -8.772 -18.195 {ca ala 45}16.244 -7.508 -17.568 {c ala 45}17.694 -7.558 -17.182 {o ala 45}18.20 -8.605 -16.694 {c ala 45}P 17.694 -7.558 -17.182 {n cys 46}18.403 -6.44 -17.318 {ca cys 46}19.786 -6.376 -16.895 {c cys 46}19.897 -6.354 -15.335 {o cys 46}19.177 -5.646 -14.630 {c cys 46}P 19.897 -6.354 -15.335 {n tyr 47}20.856 -7.147 -14.857 {ca tyr 47}21.191 -7.245 -13.428 {c tyr 47}22.656 -6.824 -13.300 {o tyr 47}23.501 -7.304 -14.066 {c tyr 47}P 22.656 -6.824 -13.300 {n cys 48}22.949 -5.937 -12.356 {ca cys 48}24.283 -5.405 -12.178 {c cys 48}24.833 -5.722 -10.796 {o cys 48}24.112 -5.793 -9.789 {c cys 48}P 24.833 -5.722 -10.796 {n tyr 49}26.16 -5.855 -10.717 {ca tyr 49}26.887 -6.044 -9.469 {c tyr 49}27.641 -4.763 -9.083 {o tyr 49}28.241 -4.128 -9.943 {c tyr 49}P 27.641 -4.763 -9.083 {n lys 50}27.625 -4.486 -7.811 {ca lys 50}28.442 -3.412 -7.229 {c lys 50}28.20 -2.041 -7.835 {o lys 50}29.118 -1.273 -8.102 {c lys 50}P 28.20 -2.041 -7.835 {n leu 51}26.92 -1.695 -7.956 {ca leu 51}26.553 -0.341 -8.289 {c leu 51}26.785 0.589 -7.112 {o leu 51}26.67 0.214 -5.963 {c leu 51}P 26.785 0.589 -7.112 {n pro 52}27.055 1.871 -7.386 {ca pro 52}27.079 2.838 -6.295 {c pro 52}25.698 2.876 -5.603 {o pro 52}24.635 2.689 -6.195 {c pro 52}P 25.698 2.876 -5.603 {n asp 53}25.722 3.262 -4.321 {ca asp 53}24.527 3.311 -3.511 {c asp 53}23.515 4.337 -3.987 {o asp 53}22.346 4.23 -3.645 {c asp 53}P 23.515 4.337 -3.987 {n his 54}23.953 5.335 -4.754 {ca his 54}23.022 6.346 -5.221 {c his 54}22.20 5.908 -6.417 {o his 54}21.18 6.57 -6.718 {c his 54}P 22.20 5.908 -6.417 {n val 55}22.533 4.80 -7.092 {ca val 55}21.793 4.351 -8.285 {c val 55}20.495 3.699 -7.894 {o val 55}20.488 2.876 -6.957 {c val 55}P 20.495 3.699 -7.894 {n arg 56}19.407 4.001 -8.569 {ca arg 56}18.136 3.37 -8.305 {c arg 56}18.088 1.961 -8.892 {o arg 56}18.405 1.753 -10.055 {c arg 56}P 18.088 1.961 -8.892 {n thr 57}17.642 1.02 -8.066 {ca thr 57}17.354 -0.332 -8.523 {c thr 57}15.847 -0.59 -8.310 {o thr 57}15.151 0.159 -7.626 {c thr 57}P 15.847 -0.59 -8.310 {n lys 58}15.372 -1.686 -8.891 {ca lys 58}13.95 -1.95 -8.898 {c lys 58}13.326 -2.028 -7.534 {o lys 58}13.804 -2.691 -6.607 {c lys 58}P 13.326 -2.028 -7.534 {n gly 59}12.193 -1.347 -7.387 {ca gly 59}11.353 -1.397 -6.188 {c gly 59}9.961 -1.816 -6.568 {o gly 59}9.674 -2.118 -7.736 {c gly 59}P 9.961 -1.816 -6.568 {n pro 60}9.056 -1.827 -5.599 {ca pro 60}7.692 -2.242 -5.858 {c pro 60}6.992 -1.321 -6.828 {o pro 60}7.249 -0.132 -6.907 {c pro 60}P 6.992 -1.321 -6.828 {n gly 61}6.07 -1.916 -7.593 {ca gly 61}5.275 -1.218 -8.589 {c gly 61}5.646 -1.787 -9.939 {o gly 61}6.833 -1.916 -10.302 {c gly 61}P 5.646 -1.787 -9.939 {n arg 62}4.642 -2.05 -10.764 {ca arg 62}4.851 -2.624 -12.075 {c arg 62}5.117 -1.542 -13.114 {o arg 62}4.451 -0.53 -13.184 {c arg 62}P 5.117 -1.542 -13.114 {n acys 63}6.08 -1.817 -13.993 {c arg 62}P 5.117 -1.542 -13.114 {n bcys 63}6.154 -1.803 -13.893 {n acys 63}P 6.08 -1.817 -13.993 {ca acys 63}6.424 -0.904 -15.098 {n bcys 63}P 6.154 -1.803 -13.893 {ca bcys 63}6.447 -1.194 -15.168 {ca acys 63}P 6.424 -0.904 -15.098 {c acys 63}6.92 -1.87 -16.147 {ca bcys 63}P 6.447 -1.194 -15.168 {c bcys 63}6.79 -2.287 -16.181 {c acys 63}P 6.92 -1.87 -16.147 {o acys 63}7.848 -2.665 -15.849 {c bcys 63}P 6.79 -2.287 -16.181 {o bcys 63}7.586 -3.212 -15.989 {c acys 63}P 6.92 -1.87 -16.147 {n his 64}6.284 -1.98 -17.356 {ca his 64}6.616 -2.912 -18.421 {c his 64}6.713 -2.182 -19.747 {o his 64}7.90 -1.876 -20.170 {c his 64}P 6.713 -2.182 -19.747 {oxt his 64}5.648 -1.884 -20.339 {c bcys 63}P 6.79 -2.287 -16.181 {n his 64}6.284 -1.98 -17.356 @vectorlist {sc} color= sea master= {side ch} {ca lys 2}P 24.758 -2.822 -3.985 {cb lys 2}23.489 -2.074 -3.665 {cg lys 2}23.07 -1.073 -4.684 {cd lys 2}21.647 -0.595 -4.381 {ce lys 2}21.37 0.556 -5.310 {nz lys 2}19.936 0.908 -5.171 {ca val 10}P 10.035 5.644 -13.343 {cb val 10}9.019 6.097 -14.425 {cg1 val 10}8.967 7.617 -14.565 {cb val 10}P 9.019 6.097 -14.425 {cg2 val 10}9.283 5.443 -15.768 {ca asn 11}P 11.011 2.158 -12.071 {cb asn 11}9.965 2.002 -10.938 {cg asn 11}10.227 0.798 -10.026 {od1 asn 11}11.359 0.56 -9.584 {cg asn 11}P 10.227 0.798 -10.026 {nd2 asn 11}9.171 0.071 -9.704 {ca asp 53}P 24.527 3.311 -3.511 {cb asp 53}24.913 3.609 -2.052 {cg asp 53}25.671 2.538 -1.351 {od1 asp 53}25.573 1.348 -1.698 {cg asp 53}P 25.671 2.538 -1.351 {od2 asp 53}26.343 2.87 -0.314 {ca arg 56}P 18.136 3.37 -8.305 {cb arg 56}16.994 4.194 -8.915 {cg arg 56}15.615 3.772 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-23.272 {n gly 61}-16.881 -18.434 -22.507 {ca gly 61}-17.676 -19.132 -21.511 {c gly 61}-17.305 -18.563 -20.161 {o gly 61}-16.118 -18.434 -19.798 {c gly 61}P -17.305 -18.563 -20.161 {n arg 62}-18.309 -18.30 -19.336 {ca arg 62}-18.10 -17.726 -18.025 {c arg 62}-17.834 -18.808 -16.986 {o arg 62}-18.50 -19.82 -16.916 {c arg 62}P -17.834 -18.808 -16.986 {n acys 63}-16.871 -18.533 -16.107 {c arg 62}P -17.834 -18.808 -16.986 {n bcys 63}-16.797 -18.547 -16.207 {n acys 63}P -16.871 -18.533 -16.107 {ca acys 63}-16.527 -19.446 -15.002 {n bcys 63}P -16.797 -18.547 -16.207 {ca bcys 63}-16.504 -19.156 -14.932 {ca acys 63}P -16.527 -19.446 -15.002 {c acys 63}-16.031 -18.48 -13.953 {ca bcys 63}P -16.504 -19.156 -14.932 {c bcys 63}-16.161 -18.063 -13.919 {c acys 63}P -16.031 -18.48 -13.953 {o acys 63}-15.103 -17.685 -14.251 {c bcys 63}P -16.161 -18.063 -13.919 {o bcys 63}-15.365 -17.138 -14.111 {c acys 63}P -16.031 -18.48 -13.953 {n his 64}-16.667 -18.37 -12.744 {ca his 64}-16.335 -17.438 -11.679 {c his 64}-16.238 -18.168 -10.353 {o his 64}-15.051 -18.474 -9.930 {c his 64}P -16.238 -18.168 -10.353 {oxt his 64}-17.303 -18.466 -9.761 {c bcys 63}P -16.161 -18.063 -13.919 {n his 64}-16.667 -18.37 -12.744 @vectorlist {sc} color= sky master= {side ch} {ca arg 18}P -0.163 -10.05 -5.549 {cb arg 18}0.666 -10.632 -4.407 {cg arg 18}0.267 -10.192 -3.017 {cd arg 18}1.116 -10.876 -1.949 {ne arg 18}1.042 -12.326 -1.962 {cz arg 18}-0.049 -13.07 -1.837 {nh1 arg 18}-1.237 -12.503 -1.643 {cz arg 18}P -0.049 -13.07 -1.837 {nh2 arg 18}0.022 -14.39 -1.934 {ca asn 19}P 2.058 -10.05 -8.589 {cb asn 19}2.87 -8.854 -9.105 {cg asn 19}1.986 -7.773 -9.658 {od1 asn 19}0.84 -8.00 -10.053 {cg asn 19}P 1.986 -7.773 -9.658 {nd2 asn 19}2.493 -6.543 -9.706 {ca trp 38}P -6.538 -6.431 -11.045 {cb trp 38}-6.185 -5.287 -10.070 {cg trp 38}-5.545 -5.806 -8.836 {cd1 trp 38}-4.339 -6.449 -8.703 {ne1 trp 38}-4.122 -6.81 -7.409 {ce2 trp 38}-5.20 -6.449 -6.647 {ne1 trp 38}-4.122 -6.81 -7.409 {cg trp 38}P -5.545 -5.806 -8.836 {cd2 trp 38}-6.094 -5.799 -7.500 {ce2 trp 38}-5.20 -6.449 -6.647 {cz2 trp 38}-5.417 -6.603 -5.274 {ch2 trp 38}-6.583 -6.113 -4.778 {cd2 trp 38}P -6.094 -5.799 -7.500 {ce3 trp 38}-7.30 -5.319 -6.960 {cz3 trp 38}-7.513 -5.484 -5.607 {ch2 trp 38}-6.583 -6.113 -4.778 @vectorlist {SS} color= yellow {ca acys 12}P -11.811 -20.648 -14.595 {cb acys 12}-12.294 -21.112 -13.222 {sg acys 12}-13.992 -20.73 -12.786 {sg acys 63}-15.153 -21.697 -14.118 {cb acys 63}-15.514 -20.512 -15.430 {ca acys 63}-16.527 -19.446 -15.002 {ca cys 16}P -4.916 -13.218 -7.149 {cb cys 16}-3.857 -13.115 -8.256 {sg cys 16}-4.339 -12.006 -9.649 {sg cys 36}-3.743 -10.15 -9.069 {cb cys 36}-2.038 -10.082 -9.615 {ca cys 36}-1.875 -10.172 -11.130 {ca cys 22}P 1.096 -14.985 -10.225 {cb cys 22}0.39 -13.849 -10.951 {sg cys 22}-1.328 -13.622 -10.468 {sg cys 46}-2.25 -15.369 -10.921 {cb cys 46}-2.493 -15.243 -12.738 {ca cys 46}-3.165 -13.974 -13.205 {ca cys 26}P 3.033 -18.827 -14.268 {cb cys 26}3.25 -17.40 -14.761 {sg cys 26}1.746 -16.381 -14.774 {sg cys 48}0.637 -17.145 -16.272 {cb cys 48}1.353 -16.467 -17.785 {ca cys 48}1.332 -14.945 -17.922 @balllist {water} color= blue master= {water} radius= 0.100 {o hoh 21}-1.104 -6.097 -6.368 {o hoh 22}-1.017 -6.326 -8.205 {o hoh 23}-1.178 -5.84 -9.770 {o hoh 24}0.797 -4.14 -9.957 {o hoh 25}-0.90 -5.348 -11.474 {o hoh 113}4.019 -9.056 -5.494 {o hoh 133}1.338 -6.934 -6.310 {o hoh 164}-2.374 -7.189 -2.479 {o hoh 184}-1.913 -8.861 -0.352 @kinemage 2 @caption Concanavalin A at 1.2A resolution - Calphas and side chains, colored by B-factors (blues and purples are well-ordered, yellow to pale yellow quite mobile). (from PDB file 1JBC) @onewidth @zoom 1.25 @zslab 160 @center 47.685 55.307 35.115 @matrix 0.892440 0.063296 -0.446704 -0.434391 0.388024 -0.812860 0.121881 0.919473 0.373784 @2viewid {Lo-B sheet} @2zoom 3.5 @2zslab 130 @2center 46.431 53.845 30.804 @2matrix 0.755065 0.273405 -0.595925 -0.629560 0.556180 -0.542511 0.183116 0.784802 0.592077 @3viewid {Hi-B loop} @3zoom 3.3 @3zslab 140 @3center 36.495 49.254 14.927 @3matrix -0.328347 -0.563848 -0.757802 -0.810766 0.579856 -0.080150 0.484609 0.588084 -0.647543 @4viewid {Ile alt conf} @4zoom 5.46 @4zslab 120 @4center 53.091 65.706 28.788 @4matrix 0.584866 0.766213 0.266176 0.528833 -0.111379 -0.841386 -0.615034 0.632859 -0.470341 @5viewid {Lys alt conf} @5zoom 3.9 @5zslab 100 @5center 59.613 52.425 53.807 @5matrix 0.314432 0.900738 -0.299672 0.829746 -0.414138 -0.374180 -0.461144 -0.130998 -0.877602 @group {1jbc} @subgroup {Calphas} dominant @balllist {mc C} color= sea radius= 0.12 {ca ala 1 B24.39} orange 32.746 63.458 40.564 {ca asp 2 B12.36} hotpink 35.75 61.159 41.003 {ca thr 3 B10.77} magenta 39.147 62.535 42.168 {ca ile 4 B9.46} magenta 41.831 62.103 39.540 {ca val 5 B8.00} magenta 45.59 62.461 39.466 {ca ala 6 B7.51} purple 47.128 61.48 36.130 {ca val 7 B6.79} purple 50.13 61.553 33.871 {ca glu 8 B7.12} purple 48.908 62.067 30.314 {ca leu 9 B6.58} purple 50.576 61.185 27.048 {ca asp 1 B7.25} purple 48.394 63.543 25.027 {ca thr 11 B7.32} purple 48.633 62.922 21.325 {ca tyr 12 B7.04} purple 46.255 65.65 20.039 {ca pro 13 B9.42} magenta 46.606 69.423 20.750 {ca asn 14 B9.21} magenta 43.358 70.893 21.978 {ca thr 15 B12.73} hotpink 44.418 74.526 22.257 {ca asp 16 B13.37} hotpink 41.145 75.803 23.901 {ca ile 17 B12.75} hotpink 41.721 73.657 26.954 {ca gly 18 B12.38} hotpink 45.295 74.76 27.360 {ca asp 19 B9.04} magenta 47.15 72.044 25.469 {ca pro 2 B10.53} magenta 50.289 73.289 23.798 {ca ser 21 B14.71} hotpink 50.397 73.144 20.013 {ca tyr 22 B11.86} hotpink 52.071 69.705 19.858 {ca pro 23 B8.13} magenta 51.862 66.253 21.398 {ca his 24 B7.30} purple 52.913 66.515 25.015 {ca ile 25 B8.75} magenta 53.326 64.818 28.394 {ca gly 26 B7.67} purple 51.433 66.431 31.227 {ca ile 27 B7.67} purple 50.624 66.247 34.923 {ca asp 28 B8.07} magenta 46.852 66.486 35.613 {ca ile 29 B8.48} magenta 45.695 67.264 39.176 {ca lys 3 B10.58} magenta 41.876 67.196 39.279 {ca ser 31 B10.15} magenta 41.60 68.744 35.800 {ca val 32 B9.38} magenta 42.29 67.889 32.195 {ca arg 33 B10.80} magenta 44.073 71.311 32.004 {ca ser 34 B10.61} magenta 47.479 70.064 32.937 {ca lys 35 B9.23} magenta 49.384 71.819 35.720 {ca lys 36 B11.05} hotpink 52.677 71.225 33.820 {ca thr 37 B10.11} magenta 53.482 69.956 30.317 {ca ala 38 B9.52} magenta 56.487 69.165 28.190 {ca lys 39 B8.99} magenta 56.888 68.624 24.470 {ca trp 4 B9.28} magenta 56.654 64.956 23.458 {ca asn 41 B10.09} magenta 57.987 63.84 20.075 {ca met 42 B11.29} hotpink 55.494 61.071 19.707 {ca gln 43 B12.15} hotpink 56.287 58.356 17.132 {ca asn 44 B11.49} hotpink 53.35 56.729 15.399 {ca gly 45 B12.23} hotpink 53.69 52.976 15.383 {ca lys 46 B11.86} hotpink 56.755 52.643 17.669 {ca val 47 B10.29} magenta 56.722 51.097 21.172 {ca gly 48 B10.29} magenta 57.384 53.64 23.905 {ca thr 49 B7.51} purple 57.852 53.471 27.652 {ca ala 5 B6.48} purple 56.662 55.798 30.356 {ca his 51 B7.66} purple 57.891 55.969 33.958 {ca ile 52 B8.10} magenta 56.062 57.732 36.818 {ca ile 53 B7.52} purple 57.557 58.333 40.285 {ca tyr 54 B7.25} purple 56.53 59.987 43.515 {ca asn 55 B7.55} purple 57.346 60.001 47.235 {ca ser 56 B8.23} magenta 55.762 61.709 50.209 {ca val 57 B8.97} magenta 58.998 63.257 51.489 {ca asp 58 B10.23} magenta 59.703 65.283 48.365 {ca lys 59 B9.72} magenta 56.034 65.701 47.202 {ca arg 6 B9.86} magenta 56.975 65.872 43.506 {ca leu 61 B8.03} magenta 55.168 63.883 40.843 {ca ser 62 B8.11} magenta 57.563 63.217 37.959 {ca ala 63 B7.23} purple 57.331 61.336 34.679 {ca val 64 B7.56} purple 59.726 60.373 31.832 {ca val 65 B8.31} magenta 58.796 58.969 28.393 {ca ser 66 B8.53} magenta 61.107 57.633 25.705 {ca tyr 67 B8.95} magenta 61.48 55.481 22.630 {ca pro 68 B10.87} magenta 64.489 53.357 21.641 {ca asn 69 B11.59} hotpink 67.06 55.436 19.684 {ca ala 7 B9.02} magenta 65.394 58.674 20.830 {ca asp 71 B7.31} purple 65.846 61.272 23.549 {ca ser 72 B8.78} magenta 63.366 61.359 26.437 {ca ala 73 B8.78} magenta 60.768 63.882 27.522 {ca thr 74 B7.25} purple 60.128 64.628 31.216 {ca val 75 B7.88} purple 57.743 66.625 33.347 {ca ser 76 B10.53} magenta 57.519 67.296 37.084 {ca tyr 77 B9.16} magenta 55.043 69.075 39.366 {ca asp 78 B9.54} magenta 55.247 69.835 43.097 {ca val 79 B9.78} magenta 52.137 68.447 44.708 {ca asp 8 B9.24} magenta 51.351 66.845 48.047 {ca leu 81 B10.86} magenta 49.198 63.959 46.924 {ca asp 82 B11.13} hotpink 47.994 63.38 50.458 {ca asn 83 B10.52} magenta 46.108 66.647 50.082 {ca val 84 B10.01} magenta 44.573 65.598 46.734 {ca leu 85 B9.59} magenta 43.834 61.891 46.948 {ca pro 86 B10.54} magenta 42.138 59.718 49.612 {ca glu 87 B10.73} magenta 44.106 57.31 51.776 {ca trp 88 B8.01} magenta 43.076 54.318 49.663 {ca val 89 B7.86} purple 43.03 54.581 45.859 {ca arg 9 B8.75} magenta 42.989 52.457 42.766 {ca val 91 B7.18} purple 45.559 52.824 40.015 {ca gly 92 B6.65} purple 44.877 52.432 36.320 {ca leu 93 B6.86} purple 45.497 53.163 32.681 {ca ser 94 B7.06} purple 42.985 55.099 30.528 {ca ala 95 B7.25} purple 42.786 56.105 26.886 {ca ser 96 B7.27} purple 40.368 57.601 24.369 {ca thr 97 B7.42} purple 39.682 58.443 20.772 {ca gly 98 B10.81} magenta 37.278 60.945 19.292 {ca leu 99 B11.79} hotpink 36.689 62.01 15.716 {ca tyr 10 B8.28} magenta 40.479 61.493 15.398 {ca lys 101 B8.46} magenta 41.807 58.083 16.424 {ca glu 102 B7.60} purple 44.693 55.735 17.265 {ca thr 103 B8.99} magenta 45.30 52.364 18.832 {ca asn 104 B8.36} magenta 46.006 52.624 22.563 {ca thr 105 B7.30} purple 47.761 49.337 23.079 {ca ile 106 B7.53} purple 49.502 48.473 26.356 {ca leu 107 B8.35} magenta 52.21 45.843 26.114 {ca ser 108 B9.22} magenta 53.308 45.893 29.805 {ca trp 109 B6.97} purple 52.446 47.641 33.077 {ca ser 11 B8.50} magenta 54.183 47.517 36.430 {ca phe 111 B8.15} magenta 53.587 49.307 39.723 {ca thr 112 B9.18} magenta 55.147 49.375 43.163 {ca ser 113 B9.50} magenta 53.854 51.199 46.234 {ca lys 114 B11.23} hotpink 55.652 51.222 49.566 {ca leu 115 B10.23} magenta 54.831 52.504 53.015 {ca lys 116 B12.04} hotpink 57.70 52.495 55.545 {ca ser 117 B12.93} hotpink 56.518 52.959 59.160 {ca asn 118 B11.83} hotpink 58.545 53.866 62.285 {ca ser 119 B18.87} red 58.13 50.391 63.665 {ca thr 12 B35.75} gold 60.945 47.901 63.948 {ca his 121 B35.34} gold 59.384 45.90 61.122 {ca glu 122 B28.01} orange 58.839 48.878 58.865 {ca thr 123 B24.59} orange 58.00 47.91 55.369 {ca asn 124 B16.05} red 54.721 47.438 53.611 {ca ala 125 B9.58} magenta 54.44 47.017 49.858 {ca leu 126 B8.33} magenta 52.328 46.182 46.857 {ca his 127 B8.09} magenta 53.856 45.285 43.511 {ca phe 128 B6.62} purple 52.464 43.987 40.273 {ca met 129 B8.31} magenta 53.945 43.411 36.852 {ca phe 13 B8.64} magenta 52.118 42.497 33.664 {ca asn 131 B11.29} hotpink 54.116 41.572 30.560 {ca gln 132 B16.84} red 51.138 39.92 28.942 {ca phe 133 B12.98} hotpink 47.354 40.04 29.332 {ca ser 134 B18.55} red 45.027 37.064 29.041 {ca lys 135 B18.74} red 41.422 37.098 27.672 {ca asp 136 B18.67} red 40.209 36.723 31.230 {ca gln 137 B10.35} magenta 42.542 38.896 33.275 {ca lys 138 B9.54} magenta 40.862 38.631 36.655 {ca asp 139 B9.34} magenta 43.17 41.038 38.493 {ca leu 14 B8.02} magenta 42.147 43.913 36.217 {ca ile 141 B9.16} magenta 38.898 45.823 36.302 {ca leu 142 B10.15} magenta 38.097 46.691 32.658 {ca gln 143 B9.27} magenta 35.90 49.66 31.929 {ca gly 144 B10.80} magenta 34.29 50.939 28.716 {ca asp 145 B10.20} magenta 35.817 49.519 25.552 {ca ala 146 B9.33} magenta 38.971 48.062 27.149 {ca thr 147 B9.66} magenta 39.781 44.437 26.329 {ca thr 148 B11.12} hotpink 42.539 42.008 27.155 {ca gly 149 B16.27} red 44.067 39.032 25.286 {ca thr 15 B20.11} red 44.265 40.137 21.654 {ca asp 151 B20.95} red 47.871 39.299 20.822 {ca gly 152 B16.49} red 48.323 39.074 24.592 {ca asn 153 B10.51} magenta 47.949 42.866 25.002 {ca leu 154 B7.85} purple 45.644 45.325 26.745 {ca glu 155 B9.05} magenta 43.728 47.306 24.118 {ca leu 156 B8.22} magenta 42.335 50.295 26.000 {ca thr 157 B8.45} magenta 40.243 51.546 23.078 {ca arg 158 B10.90} magenta 38.328 49.667 20.362 {ca val 159 B12.28} hotpink 40.147 48.186 17.456 {ca ser 16 B21.28} red 38.318 46.53 14.680 {ca ser 161 B35.20} gold 38.872 43.001 13.418 {ca asn 162 B42.44} gold 40.983 44.519 10.676 {ca gly 163 B29.13} orange 43.272 45.871 13.374 {ca ser 164 B20.38} red 42.108 49.473 12.587 {ca pro 165 B11.92} hotpink 41.50 51.799 15.508 {ca gln 166 B12.53} hotpink 37.984 53.141 15.981 {ca gly 167 B11.02} hotpink 36.896 56.638 16.835 {ca ser 168 B11.31} hotpink 34.632 57.653 19.636 {ca ser 169 B9.81} magenta 36.065 55.083 22.064 {ca val 17 B9.48} magenta 37.031 55.193 25.741 {ca gly 171 B9.63} magenta 38.398 52.393 27.954 {ca arg 172 B6.84} purple 40.304 51.902 31.217 {ca ala 173 B7.34} purple 41.949 49.169 33.232 {ca leu 174 B8.02} magenta 42.325 49.391 37.006 {ca phe 175 B7.69} purple 44.301 47.004 39.208 {ca tyr 176 B9.44} magenta 41.818 44.994 41.290 {ca ala 177 B10.33} magenta 43.237 45.623 44.727 {ca pro 178 B10.17} magenta 42.949 48.99 46.392 {ca val 179 B9.66} magenta 46.288 50.63 47.186 {ca his 18 B8.94} magenta 47.182 52.293 50.470 {ca ile 181 B11.00} hotpink 49.05 55.517 49.727 {ca trp 182 B12.11} hotpink 48.931 57.205 53.111 {ca glu 183 B10.77} magenta 48.983 55.721 56.602 {ca ser 184 B11.03} hotpink 49.248 57.503 59.933 {ca ser 185 B10.96} magenta 52.453 55.737 60.934 {ca ala 186 B10.60} magenta 54.23 56.021 57.572 {ca val 187 B10.08} magenta 57.478 57.936 57.599 {ca val 188 B12.03} hotpink 57.967 57.559 53.836 {ca ala 189 B9.92} magenta 55.387 56.568 51.202 {ca ser 19 B9.00} magenta 56.366 56.094 47.570 {ca phe 191 B10.85} magenta 55.189 54.732 44.276 {ca glu 192 B12.04} hotpink 56.562 53.98 40.859 {ca ala 193 B8.42} magenta 54.819 52.906 37.688 {ca thr 194 B8.20} magenta 56.034 51.926 34.265 {ca phe 195 B7.80} purple 54.073 51.061 31.149 {ca thr 196 B7.74} purple 54.945 50.328 27.536 {ca phe 197 B7.13} purple 52.555 51.345 24.836 {ca leu 198 B8.78} magenta 52.068 51.213 21.081 {ca ile 199 B9.70} magenta 50.102 54.091 19.614 {ca lys 20 B11.65} hotpink 49.477 53.534 15.913 {ca ser 201 B10.38} magenta 47.163 55.435 13.556 {ca pro 202 B12.61} hotpink 46.625 55.417 9.799 {ca asp 203 B12.49} hotpink 46.272 59.246 10.113 {ca ser 204 B11.81} hotpink 48.655 62.176 10.272 {ca his 205 B8.72} magenta 46.744 63.377 13.284 {ca pro 206 B8.92} magenta 46.295 60.621 15.915 {ca ala 207 B7.69} purple 44.17 61.258 18.966 {ca asp 208 B6.55} purple 43.577 61.359 21.911 {ca gly 209 B6.94} purple 46.137 59.751 24.244 {ca ile 21 B7.35} purple 46.893 57.416 27.140 {ca ala 211 B6.48} purple 47.138 58.239 30.847 {ca phe 212 B6.67} purple 48.278 56.538 33.991 {ca phe 213 B7.48} purple 45.997 57.593 36.776 {ca ile 214 B7.46} purple 45.276 57.291 40.477 {ca ser 215 B9.20} magenta 41.696 57.725 41.701 {ca asn 216 B9.34} magenta 39.131 57.042 44.389 {ca ile 217 B9.42} magenta 38.642 53.263 44.597 {ca asp 218 B11.14} hotpink 35.162 53.40 43.039 {ca ser 219 B10.40} magenta 36.217 55.496 40.020 {ca ser 22 B10.58} magenta 34.372 54.95 36.786 {ca ile 221 B9.93} magenta 34.474 56.419 33.284 {ca pro 222 B10.99} magenta 32.709 59.761 33.337 {ca ser 223 B13.95} hotpink 29.795 60.302 30.909 {ca gly 224 B12.27} hotpink 30.971 61.953 27.704 {ca ser 225 B10.05} magenta 34.767 61.516 28.351 {ca thr 226 B9.03} magenta 35.681 60.271 24.918 {ca gly 227 B6.99} purple 38.179 62.328 22.953 {ca arg 228 B7.32} purple 39.995 65.181 24.678 {ca leu 229 B8.18} magenta 38.854 64.142 28.169 {ca leu 23 B7.25} purple 40.924 60.909 28.086 {ca gly 231 B8.40} magenta 38.309 58.809 29.917 {ca leu 232 B9.68} magenta 39.312 60.749 33.050 {ca phe 233 B9.11} magenta 37.195 63.92 33.450 {ca pro 234 B12.21} hotpink 33.541 64.851 33.015 {ca asp 235 B12.13} hotpink 34.326 68.209 31.548 {ca ala 236 B14.38} hotpink 37.253 70.441 30.585 {ca asn 237 B18.46} red 37.166 72.544 33.679 @vectorlist {Calphas} color= white {ca ala 1 B24.39}P 32.746 63.458 40.564 {ca asp 2 B12.36} hotpink 35.75 61.159 41.003 {ca thr 3 B10.77} magenta 39.147 62.535 42.168 {ca ile 4 B9.46} magenta 41.831 62.103 39.540 {ca val 5 B8.00} magenta 45.59 62.461 39.466 {ca ala 6 B7.51} purple 47.128 61.48 36.130 {ca val 7 B6.79} purple 50.13 61.553 33.871 {ca glu 8 B7.12} purple 48.908 62.067 30.314 {ca leu 9 B6.58} purple 50.576 61.185 27.048 {ca asp 1 B7.25} purple 48.394 63.543 25.027 {ca thr 11 B7.32} purple 48.633 62.922 21.325 {ca tyr 12 B7.04} purple 46.255 65.65 20.039 {ca pro 13 B9.42} magenta 46.606 69.423 20.750 {ca asn 14 B9.21} magenta 43.358 70.893 21.978 {ca thr 15 B12.73} hotpink 44.418 74.526 22.257 {ca asp 16 B13.37} hotpink 41.145 75.803 23.901 {ca ile 17 B12.75} hotpink 41.721 73.657 26.954 {ca gly 18 B12.38} hotpink 45.295 74.76 27.360 {ca asp 19 B9.04} magenta 47.15 72.044 25.469 {ca pro 2 B10.53} magenta 50.289 73.289 23.798 {ca ser 21 B14.71} hotpink 50.397 73.144 20.013 {ca tyr 22 B11.86} hotpink 52.071 69.705 19.858 {ca pro 23 B8.13} magenta 51.862 66.253 21.398 {ca his 24 B7.30} purple 52.913 66.515 25.015 {ca ile 25 B8.75} magenta 53.326 64.818 28.394 {ca gly 26 B7.67} purple 51.433 66.431 31.227 {ca ile 27 B7.67} purple 50.624 66.247 34.923 {ca asp 28 B8.07} magenta 46.852 66.486 35.613 {ca ile 29 B8.48} magenta 45.695 67.264 39.176 {ca lys 3 B10.58} magenta 41.876 67.196 39.279 {ca ser 31 B10.15} magenta 41.60 68.744 35.800 {ca val 32 B9.38} magenta 42.29 67.889 32.195 {ca arg 33 B10.80} magenta 44.073 71.311 32.004 {ca ser 34 B10.61} magenta 47.479 70.064 32.937 {ca lys 35 B9.23} magenta 49.384 71.819 35.720 {ca lys 36 B11.05} hotpink 52.677 71.225 33.820 {ca thr 37 B10.11} magenta 53.482 69.956 30.317 {ca ala 38 B9.52} magenta 56.487 69.165 28.190 {ca lys 39 B8.99} magenta 56.888 68.624 24.470 {ca trp 4 B9.28} magenta 56.654 64.956 23.458 {ca asn 41 B10.09} magenta 57.987 63.84 20.075 {ca met 42 B11.29} hotpink 55.494 61.071 19.707 {ca gln 43 B12.15} hotpink 56.287 58.356 17.132 {ca asn 44 B11.49} hotpink 53.35 56.729 15.399 {ca gly 45 B12.23} hotpink 53.69 52.976 15.383 {ca lys 46 B11.86} hotpink 56.755 52.643 17.669 {ca val 47 B10.29} magenta 56.722 51.097 21.172 {ca gly 48 B10.29} magenta 57.384 53.64 23.905 {ca thr 49 B7.51} purple 57.852 53.471 27.652 {ca ala 5 B6.48} purple 56.662 55.798 30.356 {ca his 51 B7.66} purple 57.891 55.969 33.958 {ca ile 52 B8.10} magenta 56.062 57.732 36.818 {ca ile 53 B7.52} purple 57.557 58.333 40.285 {ca tyr 54 B7.25} purple 56.53 59.987 43.515 {ca asn 55 B7.55} purple 57.346 60.001 47.235 {ca ser 56 B8.23} magenta 55.762 61.709 50.209 {ca val 57 B8.97} magenta 58.998 63.257 51.489 {ca asp 58 B10.23} magenta 59.703 65.283 48.365 {ca lys 59 B9.72} magenta 56.034 65.701 47.202 {ca arg 6 B9.86} magenta 56.975 65.872 43.506 {ca leu 61 B8.03} magenta 55.168 63.883 40.843 {ca ser 62 B8.11} magenta 57.563 63.217 37.959 {ca ala 63 B7.23} purple 57.331 61.336 34.679 {ca val 64 B7.56} purple 59.726 60.373 31.832 {ca val 65 B8.31} magenta 58.796 58.969 28.393 {ca ser 66 B8.53} magenta 61.107 57.633 25.705 {ca tyr 67 B8.95} magenta 61.48 55.481 22.630 {ca pro 68 B10.87} magenta 64.489 53.357 21.641 {ca asn 69 B11.59} hotpink 67.06 55.436 19.684 {ca ala 7 B9.02} magenta 65.394 58.674 20.830 {ca asp 71 B7.31} purple 65.846 61.272 23.549 {ca ser 72 B8.78} magenta 63.366 61.359 26.437 {ca ala 73 B8.78} magenta 60.768 63.882 27.522 {ca thr 74 B7.25} purple 60.128 64.628 31.216 {ca val 75 B7.88} purple 57.743 66.625 33.347 {ca ser 76 B10.53} magenta 57.519 67.296 37.084 {ca tyr 77 B9.16} magenta 55.043 69.075 39.366 {ca asp 78 B9.54} magenta 55.247 69.835 43.097 {ca val 79 B9.78} magenta 52.137 68.447 44.708 {ca asp 8 B9.24} magenta 51.351 66.845 48.047 {ca leu 81 B10.86} magenta 49.198 63.959 46.924 {ca asp 82 B11.13} hotpink 47.994 63.38 50.458 {ca asn 83 B10.52} magenta 46.108 66.647 50.082 {ca val 84 B10.01} magenta 44.573 65.598 46.734 {ca leu 85 B9.59} magenta 43.834 61.891 46.948 {ca pro 86 B10.54} magenta 42.138 59.718 49.612 {ca glu 87 B10.73} magenta 44.106 57.31 51.776 {ca trp 88 B8.01} magenta 43.076 54.318 49.663 {ca val 89 B7.86} purple 43.03 54.581 45.859 {ca arg 9 B8.75} magenta 42.989 52.457 42.766 {ca val 91 B7.18} purple 45.559 52.824 40.015 {ca gly 92 B6.65} purple 44.877 52.432 36.320 {ca leu 93 B6.86} purple 45.497 53.163 32.681 {ca ser 94 B7.06} purple 42.985 55.099 30.528 {ca ala 95 B7.25} purple 42.786 56.105 26.886 {ca ser 96 B7.27} purple 40.368 57.601 24.369 {ca thr 97 B7.42} purple 39.682 58.443 20.772 {ca gly 98 B10.81} magenta 37.278 60.945 19.292 {ca leu 99 B11.79} hotpink 36.689 62.01 15.716 {ca tyr 10 B8.28} magenta 40.479 61.493 15.398 {ca lys 101 B8.46} magenta 41.807 58.083 16.424 {ca glu 102 B7.60} purple 44.693 55.735 17.265 {ca thr 103 B8.99} magenta 45.30 52.364 18.832 {ca asn 104 B8.36} magenta 46.006 52.624 22.563 {ca thr 105 B7.30} purple 47.761 49.337 23.079 {ca ile 106 B7.53} purple 49.502 48.473 26.356 {ca leu 107 B8.35} magenta 52.21 45.843 26.114 {ca ser 108 B9.22} magenta 53.308 45.893 29.805 {ca trp 109 B6.97} purple 52.446 47.641 33.077 {ca ser 11 B8.50} magenta 54.183 47.517 36.430 {ca phe 111 B8.15} magenta 53.587 49.307 39.723 {ca thr 112 B9.18} magenta 55.147 49.375 43.163 {ca ser 113 B9.50} magenta 53.854 51.199 46.234 {ca lys 114 B11.23} hotpink 55.652 51.222 49.566 {ca leu 115 B10.23} magenta 54.831 52.504 53.015 {ca lys 116 B12.04} hotpink 57.70 52.495 55.545 {ca ser 117 B12.93} hotpink 56.518 52.959 59.160 {ca asn 118 B11.83} hotpink 58.545 53.866 62.285 {ca ser 119 B18.87} red 58.13 50.391 63.665 {ca thr 12 B35.75} gold 60.945 47.901 63.948 {ca his 121 B35.34} gold 59.384 45.90 61.122 {ca glu 122 B28.01} orange 58.839 48.878 58.865 {ca thr 123 B24.59} orange 58.00 47.91 55.369 {ca asn 124 B16.05} red 54.721 47.438 53.611 {ca ala 125 B9.58} magenta 54.44 47.017 49.858 {ca leu 126 B8.33} magenta 52.328 46.182 46.857 {ca his 127 B8.09} magenta 53.856 45.285 43.511 {ca phe 128 B6.62} purple 52.464 43.987 40.273 {ca met 129 B8.31} magenta 53.945 43.411 36.852 {ca phe 13 B8.64} magenta 52.118 42.497 33.664 {ca asn 131 B11.29} hotpink 54.116 41.572 30.560 {ca gln 132 B16.84} red 51.138 39.92 28.942 {ca phe 133 B12.98} hotpink 47.354 40.04 29.332 {ca ser 134 B18.55} red 45.027 37.064 29.041 {ca lys 135 B18.74} red 41.422 37.098 27.672 {ca asp 136 B18.67} red 40.209 36.723 31.230 {ca gln 137 B10.35} magenta 42.542 38.896 33.275 {ca lys 138 B9.54} magenta 40.862 38.631 36.655 {ca asp 139 B9.34} magenta 43.17 41.038 38.493 {ca leu 14 B8.02} magenta 42.147 43.913 36.217 {ca ile 141 B9.16} magenta 38.898 45.823 36.302 {ca leu 142 B10.15} magenta 38.097 46.691 32.658 {ca gln 143 B9.27} magenta 35.90 49.66 31.929 {ca gly 144 B10.80} magenta 34.29 50.939 28.716 {ca asp 145 B10.20} magenta 35.817 49.519 25.552 {ca ala 146 B9.33} magenta 38.971 48.062 27.149 {ca thr 147 B9.66} magenta 39.781 44.437 26.329 {ca thr 148 B11.12} hotpink 42.539 42.008 27.155 {ca gly 149 B16.27} red 44.067 39.032 25.286 {ca thr 15 B20.11} red 44.265 40.137 21.654 {ca asp 151 B20.95} red 47.871 39.299 20.822 {ca gly 152 B16.49} red 48.323 39.074 24.592 {ca asn 153 B10.51} magenta 47.949 42.866 25.002 {ca leu 154 B7.85} purple 45.644 45.325 26.745 {ca glu 155 B9.05} magenta 43.728 47.306 24.118 {ca leu 156 B8.22} magenta 42.335 50.295 26.000 {ca thr 157 B8.45} magenta 40.243 51.546 23.078 {ca arg 158 B10.90} magenta 38.328 49.667 20.362 {ca val 159 B12.28} hotpink 40.147 48.186 17.456 {ca ser 16 B21.28} red 38.318 46.53 14.680 {ca ser 161 B35.20} gold 38.872 43.001 13.418 {ca asn 162 B42.44} gold 40.983 44.519 10.676 {ca gly 163 B29.13} orange 43.272 45.871 13.374 {ca ser 164 B20.38} red 42.108 49.473 12.587 {ca pro 165 B11.92} hotpink 41.50 51.799 15.508 {ca gln 166 B12.53} hotpink 37.984 53.141 15.981 {ca gly 167 B11.02} hotpink 36.896 56.638 16.835 {ca ser 168 B11.31} hotpink 34.632 57.653 19.636 {ca ser 169 B9.81} magenta 36.065 55.083 22.064 {ca val 17 B9.48} magenta 37.031 55.193 25.741 {ca gly 171 B9.63} magenta 38.398 52.393 27.954 {ca arg 172 B6.84} purple 40.304 51.902 31.217 {ca ala 173 B7.34} purple 41.949 49.169 33.232 {ca leu 174 B8.02} magenta 42.325 49.391 37.006 {ca phe 175 B7.69} purple 44.301 47.004 39.208 {ca tyr 176 B9.44} magenta 41.818 44.994 41.290 {ca ala 177 B10.33} magenta 43.237 45.623 44.727 {ca pro 178 B10.17} magenta 42.949 48.99 46.392 {ca val 179 B9.66} magenta 46.288 50.63 47.186 {ca his 18 B8.94} magenta 47.182 52.293 50.470 {ca ile 181 B11.00} hotpink 49.05 55.517 49.727 {ca trp 182 B12.11} hotpink 48.931 57.205 53.111 {ca glu 183 B10.77} magenta 48.983 55.721 56.602 {ca ser 184 B11.03} hotpink 49.248 57.503 59.933 {ca ser 185 B10.96} magenta 52.453 55.737 60.934 {ca ala 186 B10.60} magenta 54.23 56.021 57.572 {ca val 187 B10.08} magenta 57.478 57.936 57.599 {ca val 188 B12.03} hotpink 57.967 57.559 53.836 {ca ala 189 B9.92} magenta 55.387 56.568 51.202 {ca ser 19 B9.00} magenta 56.366 56.094 47.570 {ca phe 191 B10.85} magenta 55.189 54.732 44.276 {ca glu 192 B12.04} hotpink 56.562 53.98 40.859 {ca ala 193 B8.42} magenta 54.819 52.906 37.688 {ca thr 194 B8.20} magenta 56.034 51.926 34.265 {ca phe 195 B7.80} purple 54.073 51.061 31.149 {ca thr 196 B7.74} purple 54.945 50.328 27.536 {ca phe 197 B7.13} purple 52.555 51.345 24.836 {ca leu 198 B8.78} magenta 52.068 51.213 21.081 {ca ile 199 B9.70} magenta 50.102 54.091 19.614 {ca lys 20 B11.65} hotpink 49.477 53.534 15.913 {ca ser 201 B10.38} magenta 47.163 55.435 13.556 {ca pro 202 B12.61} hotpink 46.625 55.417 9.799 {ca asp 203 B12.49} hotpink 46.272 59.246 10.113 {ca ser 204 B11.81} hotpink 48.655 62.176 10.272 {ca his 205 B8.72} magenta 46.744 63.377 13.284 {ca pro 206 B8.92} magenta 46.295 60.621 15.915 {ca ala 207 B7.69} purple 44.17 61.258 18.966 {ca asp 208 B6.55} purple 43.577 61.359 21.911 {ca gly 209 B6.94} purple 46.137 59.751 24.244 {ca ile 21 B7.35} purple 46.893 57.416 27.140 {ca ala 211 B6.48} purple 47.138 58.239 30.847 {ca phe 212 B6.67} purple 48.278 56.538 33.991 {ca phe 213 B7.48} purple 45.997 57.593 36.776 {ca ile 214 B7.46} purple 45.276 57.291 40.477 {ca ser 215 B9.20} magenta 41.696 57.725 41.701 {ca asn 216 B9.34} magenta 39.131 57.042 44.389 {ca ile 217 B9.42} magenta 38.642 53.263 44.597 {ca asp 218 B11.14} hotpink 35.162 53.40 43.039 {ca ser 219 B10.40} magenta 36.217 55.496 40.020 {ca ser 22 B10.58} magenta 34.372 54.95 36.786 {ca ile 221 B9.93} magenta 34.474 56.419 33.284 {ca pro 222 B10.99} magenta 32.709 59.761 33.337 {ca ser 223 B13.95} hotpink 29.795 60.302 30.909 {ca gly 224 B12.27} hotpink 30.971 61.953 27.704 {ca ser 225 B10.05} magenta 34.767 61.516 28.351 {ca thr 226 B9.03} magenta 35.681 60.271 24.918 {ca gly 227 B6.99} purple 38.179 62.328 22.953 {ca arg 228 B7.32} purple 39.995 65.181 24.678 {ca leu 229 B8.18} magenta 38.854 64.142 28.169 {ca leu 23 B7.25} purple 40.924 60.909 28.086 {ca gly 231 B8.40} magenta 38.309 58.809 29.917 {ca leu 232 B9.68} magenta 39.312 60.749 33.050 {ca phe 233 B9.11} magenta 37.195 63.92 33.450 {ca pro 234 B12.21} hotpink 33.541 64.851 33.015 {ca asp 235 B12.13} hotpink 34.326 68.209 31.548 {ca ala 236 B14.38} hotpink 37.253 70.441 30.585 {ca asn 237 B18.46} red 37.166 72.544 33.679 @subgroup {side ch} dominant off @vectorlist {sc} color= cyan {ca ala 1 B24.39}P 32.746 63.458 40.564 {cb ala 1 B35.03} gold 33.205 64.553 39.636 {ca asp 2 B12.36}P 35.75 61.159 41.003 {cb asp 2 B12.99} hotpink 36.222 60.263 39.835 {cg asp 2 B10.89} magenta 35.357 59.029 39.633 {od1 asp 2 B13.84} hotpink 34.554 58.662 40.569 {cg asp 2 B10.89}P 35.357 59.029 39.633 {od2 asp 2 B12.98} hotpink 35.474 58.421 38.564 {ca thr 3 B10.77}P 39.147 62.535 42.168 {cb thr 3 B11.80} hotpink 39.555 62.604 43.644 {og1 thr 3 B15.49} hotpink 38.518 63.152 44.413 {cb thr 3 B11.80}P 39.555 62.604 43.644 {cg2 thr 3 B15.11} hotpink 40.786 63.475 43.812 {ca ile 4 B9.46}P 41.831 62.103 39.540 {cb ile 4 B10.41} magenta 41.316 62.144 38.100 {cg1 ile 4 B12.35} hotpink 40.075 61.29 37.919 {cd1 ile 4 B15.07} hotpink 40.269 59.815 38.052 {cb ile 4 B10.41}P 41.316 62.144 38.100 {cg2 ile 4 B12.57} hotpink 42.413 61.716 37.138 {ca val 5 B8.00}P 45.59 62.461 39.466 {cb val 5 B8.74} magenta 46.464 62.245 40.710 {cg1 val 5 B10.44} magenta 47.963 62.334 40.405 {cb val 5 B8.74}P 46.464 62.245 40.710 {cg2 val 5 B8.79} magenta 46.077 63.226 41.814 {ca ala 6 B7.51}P 47.128 61.48 36.130 {cb ala 6 B8.64} magenta 46.034 61.457 35.077 {ca val 7 B6.79}P 50.13 61.553 33.871 {cb val 7 B7.45} purple 51.436 60.83 34.123 {cg1 val 7 B8.97} magenta 52.461 61.125 32.998 {cb val 7 B7.45}P 51.436 60.83 34.123 {cg2 val 7 B8.54} magenta 51.982 61.225 35.501 {ca glu 8 B7.12}P 48.908 62.067 30.314 {cb glu 8 B6.95} purple 47.865 63.17 30.002 {cg glu 8 B7.54} purple 48.302 64.635 30.106 {cd glu 8 B7.69} purple 47.365 65.641 29.468 {oe1 glu 8 B7.84} purple 46.217 65.68 29.935 {cd glu 8 B7.69}P 47.365 65.641 29.468 {oe2 glu 8 B7.40} purple 47.778 66.376 28.543 {ca leu 9 B6.58}P 50.576 61.185 27.048 {cb leu 9 B7.50} purple 51.12 59.795 26.748 {cg bleu 9 0.62B8.91} magenta 52.094 59.148 27.717 {cd1bleu 9 0.62B9.58} magenta 52.614 57.809 27.174 {cb leu 9 B7.50}P 51.12 59.795 26.748 {cg aleu 9 0.38B6.74} purple 52.357 59.351 27.529 {cd1aleu 9 0.38B8.70} magenta 52.224 59.491 29.028 {cg bleu 9 0.62B8.91}P 52.094 59.148 27.717 {cd2bleu 9 0.62B10.30} magenta 53.292 60.058 27.835 {cg aleu 9 0.38B6.74}P 52.357 59.351 27.529 {cd2aleu 9 0.38B12.50} hotpink 52.754 57.923 27.167 {ca asp 1 B7.25}P 48.394 63.543 25.027 {cb asp 1 B6.76} purple 48.101 64.874 25.700 {cg asp 1 B6.30} purple 46.874 65.558 25.129 {od1 asp 1 B8.16} magenta 46.495 65.238 23.974 {cg asp 1 B6.30}P 46.874 65.558 25.129 {od2 asp 1 B8.23} magenta 46.32 66.507 25.780 {ca thr 11 B7.32}P 48.633 62.922 21.325 {cb thr 11 B7.03} purple 48.357 61.56 20.703 {og1 thr 11 B7.82} purple 46.96 61.314 20.812 {cb thr 11 B7.03}P 48.357 61.56 20.703 {cg2 thr 11 B9.50} magenta 49.133 60.429 21.354 {ca tyr 12 B7.04}P 46.255 65.65 20.039 {cb tyr 12 B7.62} purple 44.867 65.146 19.676 {cg tyr 12 B8.28} magenta 44.215 65.982 18.615 {cd1 tyr 12 B9.19} magenta 43.634 67.202 18.906 {ce1 tyr 12 B7.81} purple 43.11 67.999 17.915 {cz tyr 12 B8.27} magenta 43.112 67.619 16.632 {oh tyr 12 B9.78} magenta 42.555 68.405 15.642 {cg tyr 12 B8.28}P 44.215 65.982 18.615 {cd2 tyr 12 B8.13} magenta 44.229 65.609 17.293 {ce2 tyr 12 B8.10} magenta 43.678 66.426 16.319 {cz tyr 12 B8.27} magenta 43.112 67.619 16.632 {ca pro 13 B9.42}P 46.606 69.423 20.750 {cb pro 13 B10.85} magenta 47.604 70.249 19.937 {cg pro 13 B13.40} hotpink 47.505 69.624 18.551 {cd pro 13 B11.85} hotpink 47.263 68.153 18.781 {n pro 13 B8.22}P 46.631 68.095 20.099 {cd pro 13 B11.85} hotpink 47.263 68.153 18.781 {ca asn 14 B9.21}P 43.358 70.893 21.978 {cb asn 14 B8.75} magenta 42.361 70.10 22.807 {cg asn 14 B8.40} magenta 42.119 68.684 22.350 {od1 asn 14 B9.15} magenta 42.671 67.733 22.953 {cg asn 14 B8.40}P 42.119 68.684 22.350 {nd2 asn 14 B8.57} magenta 41.347 68.506 21.324 {ca thr 15 B12.73}P 44.418 74.526 22.257 {cb bthr 15 0.58B14.65} hotpink 45.287 75.261 21.242 {og1bthr 15 0.58B19.19} red 44.558 75.496 20.025 {ca thr 15 B12.73}P 44.418 74.526 22.257 {cb athr 15 0.42B13.49} hotpink 44.796 75.427 21.061 {og1athr 15 0.42B13.07} hotpink 43.569 75.758 20.441 {cb bthr 15 0.58B14.65}P 45.287 75.261 21.242 {cg2bthr 15 0.58B12.64} hotpink 46.585 74.591 20.717 {cb athr 15 0.42B13.49}P 44.796 75.427 21.061 {cg2athr 15 0.42B17.58} red 45.622 74.676 20.025 {ca asp 16 B13.37}P 41.145 75.803 23.901 {cb asp 16 B16.16} red 39.841 75.908 23.174 {cg asp 16 B19.59} red 39.126 74.635 22.914 {od1 asp 16 B29.88} orange 39.719 73.555 23.061 {cg asp 16 B19.59}P 39.126 74.635 22.914 {od2 asp 16 B18.40} red 37.93 74.723 22.501 {ca ile 17 B12.75}P 41.721 73.657 26.954 {cb ile 17 B12.63} hotpink 40.978 72.338 27.046 {cg1 ile 17 B12.81} hotpink 41.611 71.201 26.250 {cd1 ile 17 B13.56} hotpink 41.298 69.832 26.822 {cb ile 17 B12.63}P 40.978 72.338 27.046 {cg2 ile 17 B18.04} red 39.496 72.526 26.648 {ca asp 19 B9.04}P 47.15 72.044 25.469 {cb asp 19 B8.02} magenta 46.65 71.028 24.462 {cg asp 19 B7.87} purple 45.976 69.847 25.064 {od1 asp 19 B9.23} magenta 46.076 69.598 26.291 {cg asp 19 B7.87}P 45.976 69.847 25.064 {od2 asp 19 B8.24} magenta 45.405 69.045 24.231 {ca pro 2 B10.53}P 50.289 73.289 23.798 {cb pro 2 B12.53} hotpink 51.662 72.881 24.346 {cg pro 2 B12.22} hotpink 51.367 71.483 24.850 {cd pro 2 B10.74} magenta 50.045 71.663 25.576 {n pro 2 B9.84}P 49.383 72.673 24.777 {cd pro 2 B10.74} magenta 50.045 71.663 25.576 {ca ser 21 B14.71}P 50.397 73.144 20.013 {cb ser 21 B18.43} red 50.645 74.435 19.253 {og aser 21 0.55B22.72} orange 52.038 74.794 19.304 {cb ser 21 B18.43}P 50.645 74.435 19.253 {og bser 21 0.45B20.35} red 49.432 75.209 19.428 {ca tyr 22 B11.86}P 52.071 69.705 19.858 {cb tyr 22 B12.52} hotpink 53.574 70.018 19.921 {cg tyr 22 B12.42} hotpink 54.025 70.817 21.128 {cd1 tyr 22 B12.43} hotpink 54.109 70.29 22.403 {ce1 tyr 22 B14.54} hotpink 54.508 71.046 23.493 {cz tyr 22 B15.88} hotpink 54.883 72.362 23.298 {oh tyr 22 B16.72} red 55.305 73.138 24.371 {cg tyr 22 B12.42}P 54.025 70.817 21.128 {cd2 tyr 22 B15.13} hotpink 54.434 72.154 20.910 {ce2 tyr 22 B16.01} red 54.871 72.887 21.983 {cz tyr 22 B15.88} hotpink 54.883 72.362 23.298 {ca pro 23 B8.13}P 51.862 66.253 21.398 {cb pro 23 B8.22} magenta 52.415 65.087 20.606 {cg pro 23 B13.11} hotpink 52.045 65.455 19.161 {cd pro 23 B10.93} magenta 52.381 66.899 19.104 {n pro 23 B9.60}P 52.012 67.34 20.450 {cd pro 23 B10.93} magenta 52.381 66.899 19.104 {ca his 24 B7.30}P 52.913 66.515 25.015 {cb his 24 B8.20} magenta 52.381 67.892 25.462 {cg his 24 B7.78} purple 50.897 68.017 25.533 {nd1 his 24 B8.04} magenta 50.103 68.184 24.415 {ce1 his 24 B7.63} purple 48.825 68.196 24.804 {ne2 his 24 B7.98} purple 48.737 68.072 26.113 {ce1 his 24 B7.63} purple 48.825 68.196 24.804 {cg his 24 B7.78}P 50.897 68.017 25.533 {cd2 his 24 B8.06} magenta 50.047 67.968 26.560 {ne2 his 24 B7.98} purple 48.737 68.072 26.113 {ce1 his 24 B7.63} purple 48.825 68.196 24.804 {ca ile 25 B8.75}P 53.326 64.818 28.394 {cb aile 25 0.74B7.73} purple 54.557 64.012 28.781 {cg1aile 25 0.74B9.57} magenta 54.313 63.16 30.013 {cd1aile 25 0.74B9.49} magenta 55.468 62.227 30.340 {ca ile 25 B8.75}P 53.326 64.818 28.394 {cb bile 25 0.26B9.68} magenta 54.558 64.032 28.839 {cg1bile 25 0.26B9.29} magenta 55.723 64.893 29.273 {cd1bile 25 0.26B12.96} hotpink 56.931 64.172 29.801 {cb aile 25 0.74B7.73}P 54.557 64.012 28.781 {cg2aile 25 0.74B8.55} magenta 55.802 64.829 28.871 {cb bile 25 0.26B9.68}P 54.558 64.032 28.839 {cg2bile 25 0.26B12.70} hotpink 54.962 63.068 27.734 {ca ile 27 B7.67}P 50.624 66.247 34.923 {cb ile 27 B8.53} magenta 51.624 66.651 35.991 {cg1 ile 27 B12.18} hotpink 52.923 65.934 35.821 {cd1bile 27 0.60B10.24} magenta 54.167 66.099 36.563 {cb ile 27 B8.53}P 51.624 66.651 35.991 {cg2 ile 27 B9.60} magenta 51.056 66.464 37.374 {cg1 ile 27 B12.18}P 52.923 65.934 35.821 {cd1aile 27 0.40B9.96} magenta 53.224 64.547 35.831 {ca asp 28 B8.07}P 46.852 66.486 35.613 {cb asp 28 B7.85} purple 45.935 65.696 34.676 {cg asp 28 B7.61} purple 46.226 65.904 33.213 {od1 asp 28 B9.76} magenta 47.044 66.78 32.878 {cg asp 28 B7.61}P 46.226 65.904 33.213 {od2 asp 28 B8.66} magenta 45.661 65.113 32.397 {ca ile 29 B8.48}P 45.695 67.264 39.176 {cb ile 29 B8.88} magenta 46.568 68.066 40.091 {cg1 ile 29 B9.73} magenta 48.062 67.72 39.943 {cd1 ile 29 B12.17} hotpink 48.41 66.289 40.228 {cb ile 29 B8.88}P 46.568 68.066 40.091 {cg2 ile 29 B10.13} magenta 46.096 67.894 41.516 {ca lys 3 B10.58}P 41.876 67.196 39.279 {cb lys 3 B11.48} hotpink 41.475 67.79 40.608 {cg lys 3 B14.73} hotpink 41.853 66.838 41.744 {cd lys 3 B26.95} orange 41.342 67.098 43.136 {ce lys 3 B35.98} gold 41.321 68.524 43.515 {nz lys 3 B38.79} gold 40.594 68.621 44.855 {ca ser 31 B10.15}P 41.60 68.744 35.800 {cb ser 31 B9.60} magenta 41.911 70.215 35.947 {og ser 31 B13.52} hotpink 41.491 70.982 34.850 {ca val 32 B9.38}P 42.29 67.889 32.195 {cb val 32 B9.86} magenta 41.235 67.593 31.107 {cg1 val 32 B12.09} hotpink 40.654 68.884 30.546 {cb val 32 B9.86}P 41.235 67.593 31.107 {cg2 val 32 B12.36} hotpink 41.798 66.704 29.979 {ca arg 33 B10.80}P 44.073 71.311 32.004 {cb arg 33 B12.46} hotpink 43.366 72.609 32.311 {cg arg 33 B13.24} hotpink 42.182 72.863 31.412 {cd arg 33 B19.10} red 41.464 74.138 31.694 {ne arg 33 B16.03} red 40.273 74.386 30.898 {cz arg 33 B19.89} red 40.031 75.275 29.941 {nh1 arg 33 B29.88} orange 41.005 76.071 29.519 {cz arg 33 B19.89}P 40.031 75.275 29.941 {nh2 arg 33 B29.00} orange 38.802 75.27 29.410 {ca ser 34 B10.61}P 47.479 70.064 32.937 {cb ser 34 B10.10} magenta 48.539 69.513 32.004 {og ser 34 B9.44} magenta 48.063 68.492 31.162 {ca lys 35 B9.23}P 49.384 71.819 35.720 {cb lys 35 B10.01} magenta 49.467 71.398 37.186 {cg lys 35 B9.48} magenta 48.145 71.074 37.827 {cd lys 35 B11.09} hotpink 47.141 72.208 37.778 {ce lys 35 B11.92} hotpink 45.853 71.845 38.518 {nz lys 35 B14.33} hotpink 44.829 72.896 38.470 {ca lys 36 B11.05}P 52.677 71.225 33.820 {cb lys 36 B13.43} hotpink 53.753 70.808 34.808 {cg lys 36 B16.06} red 55.152 71.181 34.466 {cd lys 36 B26.02} orange 55.415 72.637 34.901 {ce lys 36 B31.50} orange 56.935 72.856 34.832 {nz lys 36 B31.24} orange 57.676 72.096 35.936 {ca thr 37 B10.11}P 53.482 69.956 30.317 {cb thr 37 B12.13} hotpink 52.565 70.342 29.167 {og1 thr 37 B14.39} hotpink 52.845 71.624 28.615 {cb thr 37 B12.13}P 52.565 70.342 29.167 {cg2 thr 37 B13.28} hotpink 51.059 70.374 29.566 {ca ala 38 B9.52}P 56.487 69.165 28.190 {cb ala 38 B10.37} magenta 57.636 68.415 28.859 {ca lys 39 B8.99}P 56.888 68.624 24.470 {cb lys 39 B10.20} magenta 57.824 69.433 23.576 {cg lys 39 B10.04} magenta 57.735 69.052 22.096 {cd lys 39 B16.79} red 58.405 70.075 21.188 {ce lys 39 B22.71} orange 58.422 69.828 19.713 {nz lys 39 B34.94} gold 57.292 69.288 19.049 {ca trp 4 B9.28}P 56.654 64.956 23.458 {cb trp 4 B7.98} purple 55.551 64.198 24.113 {cg trp 4 B8.07} magenta 55.597 62.729 23.904 {cd1 trp 4 B9.08} magenta 56.69 61.932 23.869 {ne1 trp 4 B10.00} magenta 56.297 60.617 23.617 {ce2 trp 4 B8.79} magenta 54.933 60.563 23.538 {ne1 trp 4 B10.00} magenta 56.297 60.617 23.617 {cg trp 4 B8.07}P 55.597 62.729 23.904 {cd2 trp 4 B8.03} magenta 54.47 61.88 23.710 {ce2 trp 4 B8.79} magenta 54.933 60.563 23.538 {cz2 trp 4 B10.37} magenta 54.045 59.541 23.333 {ch2 trp 4 B10.73} magenta 52.719 59.802 23.325 {cd2 trp 4 B8.03}P 54.47 61.88 23.710 {ce3 trp 4 B8.31} magenta 53.101 62.09 23.696 {cz3 trp 4 B9.83} magenta 52.226 61.073 23.482 {ch2 trp 4 B10.73} magenta 52.719 59.802 23.325 {ca asn 41 B10.09}P 57.987 63.84 20.075 {cb asn 41 B10.71} magenta 59.47 64.036 19.691 {cg asn 41 B11.00} hotpink 59.947 65.501 19.733 {od1 asn 41 B14.48} hotpink 60.953 65.942 20.329 {cg asn 41 B11.00}P 59.947 65.501 19.733 {nd2 asn 41 B12.39} hotpink 59.166 66.313 19.056 {ca met 42 B11.29}P 55.494 61.071 19.707 {cb met 42 B12.13} hotpink 54.035 61.333 19.897 {cg amet 42 0.67B12.13} hotpink 53.114 60.15 19.800 {sd amet 42 0.67B14.27} hotpink 52.587 59.94 18.037 {ce amet 42 0.67B21.30} red 51.725 58.451 18.336 {cb met 42 B12.13}P 54.035 61.333 19.897 {cg bmet 42 0.33B18.13} red 53.103 60.14 19.701 {sd bmet 42 0.33B30.61} orange 52.029 60.452 18.272 {ce bmet 42 0.33B12.95} hotpink 51.305 62.008 18.784 {ca gln 43 B12.15}P 56.287 58.356 17.132 {cb gln 43 B13.94} hotpink 57.642 57.659 17.289 {cg gln 43 B15.37} hotpink 58.848 58.621 17.374 {cd gln 43 B21.65} red 60.221 57.974 17.356 {oe1 gln 43 B15.67} hotpink 61.175 58.363 18.111 {cd gln 43 B21.65}P 60.221 57.974 17.356 {ne2 gln 43 B22.63} orange 60.411 56.981 16.528 {ca asn 44 B11.49}P 53.35 56.729 15.399 {cb asn 44 B13.49} hotpink 52.709 57.341 14.159 {cg asn 44 B14.52} hotpink 51.483 56.62 13.686 {od1 asn 44 B13.94} hotpink 51.243 55.494 13.938 {cg asn 44 B14.52}P 51.483 56.62 13.686 {nd2 asn 44 B18.11} red 50.666 57.317 12.906 {ca lys 46 B11.86}P 56.755 52.643 17.669 {cb lys 46 B15.91} hotpink 57.891 53.674 17.647 {cg lys 46 B24.78} orange 59.253 53.11 17.988 {cd lys 46 B41.08} gold 60.353 53.999 17.439 {ce lys 46 B40.55} gold 61.744 53.958 18.024 {nz lys 46 B40.35} gold 62.897 53.584 17.073 {ca val 47 B10.29}P 56.722 51.097 21.172 {cb val 47 B11.91} hotpink 57.18 49.658 21.417 {cg1 val 47 B13.38} hotpink 57.062 49.38 22.898 {cb val 47 B11.91}P 57.18 49.658 21.417 {cg2 val 47 B13.68} hotpink 56.269 48.652 20.663 {ca thr 49 B7.51}P 57.852 53.471 27.652 {cb thr 49 B9.79} magenta 59.10 52.695 28.083 {og1 thr 49 B16.06} red 59.137 51.48 27.319 {cb thr 49 B9.79}P 59.10 52.695 28.083 {cg2 thr 49 B12.33} hotpink 59.072 52.356 29.542 {ca ala 5 B6.48}P 56.662 55.798 30.356 {cb ala 5 B10.79} magenta 55.252 56.375 30.315 {ca his 51 B7.66}P 57.891 55.969 33.958 {cb his 51 B10.85} magenta 59.407 55.919 34.196 {cg his 51 B10.34} magenta 60.159 54.875 33.454 {nd1 his 51 B14.51} hotpink 60.051 53.529 33.737 {ce1 his 51 B16.52} red 60.817 52.875 32.856 {ne2 his 51 B13.84} hotpink 61.308 53.757 32.004 {ce1 his 51 B16.52} red 60.817 52.875 32.856 {cg his 51 B10.34}P 60.159 54.875 33.454 {cd2 his 51 B13.53} hotpink 60.931 55.035 32.335 {ne2 his 51 B13.84} hotpink 61.308 53.757 32.004 {ce1 his 51 B16.52} red 60.817 52.875 32.856 {ca ile 52 B8.10}P 56.062 57.732 36.818 {cb ile 52 B8.72} magenta 54.537 57.626 36.798 {cg1 ile 52 B10.91} magenta 53.949 57.856 35.391 {cd1 ile 52 B12.54} hotpink 53.646 56.589 34.604 {cb ile 52 B8.72}P 54.537 57.626 36.798 {cg2 ile 52 B11.23} hotpink 53.983 58.678 37.739 {ca ile 53 B7.52}P 57.557 58.333 40.285 {cb ile 53 B9.38} magenta 59.086 58.34 40.190 {cg1 ile 53 B12.60} hotpink 59.645 59.526 39.433 {cd1 ile 53 B15.25} hotpink 61.154 59.726 39.540 {cb ile 53 B9.38}P 59.086 58.34 40.190 {cg2 ile 53 B15.46} hotpink 59.639 57.035 39.656 {ca tyr 54 B7.25}P 56.53 59.987 43.515 {cb tyr 54 B8.56} magenta 54.994 60.081 43.530 {cg tyr 54 B7.82} purple 54.438 60.988 44.609 {cd1 tyr 54 B7.51} purple 54.321 62.362 44.433 {ce1 tyr 54 B7.50} purple 53.837 63.203 45.418 {cz tyr 54 B9.56} magenta 53.462 62.697 46.643 {oh tyr 54 B11.30} hotpink 52.976 63.563 47.582 {cg tyr 54 B7.82}P 54.438 60.988 44.609 {cd2 tyr 54 B8.75} magenta 54.027 60.508 45.835 {ce2 tyr 54 B10.39} magenta 53.554 61.337 46.837 {cz tyr 54 B9.56} magenta 53.462 62.697 46.643 {ca asn 55 B7.55}P 57.346 60.001 47.235 {cb asn 55 B8.39} magenta 58.758 59.561 47.592 {cg asn 55 B8.43} magenta 59.737 60.694 47.763 {od1 asn 55 B9.31} magenta 59.695 61.445 48.768 {cg asn 55 B8.43}P 59.737 60.694 47.763 {nd2 asn 55 B10.88} magenta 60.574 60.887 46.760 {ca ser 56 B8.23}P 55.762 61.709 50.209 {cb ser 56 B9.70} magenta 54.93 60.932 51.240 {og ser 56 B11.06} hotpink 55.803 60.181 52.042 {ca val 57 B8.97}P 58.998 63.257 51.489 {cb val 57 B9.18} magenta 60.325 62.567 51.758 {cg1 val 57 B12.55} hotpink 61.353 63.538 52.299 {cb val 57 B9.18}P 60.325 62.567 51.758 {cg2 val 57 B13.79} hotpink 60.147 61.42 52.736 {ca asp 58 B10.23}P 59.703 65.283 48.365 {cb asp 58 B10.08} magenta 60.537 64.732 47.196 {cg asp 58 B11.79} hotpink 61.924 64.296 47.670 {od1 asp 58 B13.82} hotpink 62.418 64.78 48.717 {cg asp 58 B11.79}P 61.924 64.296 47.670 {od2 asp 58 B13.84} hotpink 62.495 63.398 46.998 {ca lys 59 B9.72}P 56.034 65.701 47.202 {cb lys 59 B10.59} magenta 55.463 66.713 48.213 {cg lys 59 B13.61} hotpink 55.359 66.099 49.618 {cd lys 59 B16.22} red 54.92 67.149 50.617 {ce lys 59 B22.51} orange 54.927 66.704 52.068 {nz lys 59 B34.16} gold 54.365 65.358 52.242 {ca arg 6 B9.86}P 56.975 65.872 43.506 {cb arg 6 B10.89} magenta 58.414 66.327 43.281 {cg aarg 6 0.50B11.69} hotpink 58.699 66.992 41.935 {cd aarg 6 0.50B22.23} orange 59.754 67.997 42.217 {ne aarg 6 0.50B23.69} orange 60.441 68.491 41.069 {cz aarg 6 0.50B25.91} orange 60.141 69.552 40.349 {nh1aarg 6 0.50B31.79} orange 59.021 70.234 40.555 {cb arg 6 B10.89}P 58.414 66.327 43.281 {cg barg 6 0.50B11.34} hotpink 58.633 66.829 41.848 {cd barg 6 0.50B12.31} hotpink 60.027 67.287 41.587 {ne barg 6 0.50B13.14} hotpink 60.312 68.461 42.405 {cz barg 6 0.50B21.70} red 61.532 68.97 42.517 {nh1barg 6 0.50B30.20} orange 62.544 68.43 41.867 {cz barg 6 0.50B21.70}P 61.532 68.97 42.517 {nh2barg 6 0.50B30.55} orange 61.58 70.058 43.255 {cz aarg 6 0.50B25.91}P 60.141 69.552 40.349 {nh2aarg 6 0.50B19.88} red 61.008 69.848 39.378 {ca leu 61 B8.03}P 55.168 63.883 40.843 {cb leu 61 B8.20} magenta 53.668 64.032 40.616 {cg leu 61 B8.93} magenta 53.068 62.973 39.668 {cd1 leu 61 B10.04} magenta 53.318 61.539 40.078 {cg leu 61 B8.93}P 53.068 62.973 39.668 {cd2 leu 61 B10.64} magenta 51.549 63.214 39.548 {ca ser 62 B8.11}P 57.563 63.217 37.959 {cb ser 62 B9.19} magenta 59.026 63.238 38.373 {og ser 62 B8.25} magenta 59.264 64.464 39.059 {ca ala 63 B7.23}P 57.331 61.336 34.679 {cb ala 63 B8.75} magenta 55.931 61.35 34.113 {ca val 64 B7.56}P 59.726 60.373 31.832 {cb val 64 B9.53} magenta 61.097 59.87 32.256 {cg1 val 64 B13.96} hotpink 62.049 59.946 31.074 {cb val 64 B9.53}P 61.097 59.87 32.256 {cg2 val 64 B11.83} hotpink 61.651 60.68 33.360 {ca val 65 B8.31}P 58.796 58.969 28.393 {cb val 65 B8.23} magenta 57.454 59.416 27.837 {cg1bval 65 0.74B8.86} magenta 57.484 60.815 27.192 {cb val 65 B8.23}P 57.454 59.416 27.837 {cg1aval 65 0.26B11.70} hotpink 57.034 58.485 26.692 {cb val 65 B8.23}P 57.454 59.416 27.837 {cg2bval 65 0.74B10.07} magenta 56.813 58.393 26.900 {cb val 65 B8.23}P 57.454 59.416 27.837 {cg2aval 65 0.26B11.64} hotpink 56.405 59.279 28.926 {ca ser 66 B8.53}P 61.107 57.633 25.705 {cb ser 66 B10.81} magenta 62.441 57.275 26.301 {og ser 66 B13.59} hotpink 62.431 55.948 26.780 {ca tyr 67 B8.95}P 61.48 55.481 22.630 {cb tyr 67 B10.09} magenta 61.015 55.859 21.239 {cg tyr 67 B8.29} magenta 59.592 56.316 21.182 {cd1 tyr 67 B9.02} magenta 58.524 55.431 21.078 {ce1 tyr 67 B10.54} magenta 57.186 55.826 21.013 {cz tyr 67 B14.57} hotpink 56.846 57.134 21.048 {oh tyr 67 B20.67} red 55.565 57.617 20.919 {cg tyr 67 B8.29}P 59.592 56.316 21.182 {cd2 tyr 67 B14.09} hotpink 59.234 57.664 21.165 {ce2 tyr 67 B15.48} hotpink 57.881 58.027 21.132 {cz tyr 67 B14.57} hotpink 56.846 57.134 21.048 {ca pro 68 B10.87}P 64.489 53.357 21.641 {cb pro 68 B13.46} hotpink 64.278 51.97 21.120 {cg pro 68 B18.27} red 63.009 51.469 21.752 {cd pro 68 B11.80} hotpink 62.143 52.692 21.875 {n pro 68 B9.78}P 63.114 53.771 22.026 {cd pro 68 B11.80} hotpink 62.143 52.692 21.875 {ca asn 69 B11.59}P 67.06 55.436 19.684 {cb asn 69 B16.21} red 66.971 54.899 18.235 {cg asn 69 B13.50} hotpink 67.451 53.449 18.211 {od1 asn 69 B25.71} orange 68.614 53.136 18.447 {cg asn 69 B13.50}P 67.451 53.449 18.211 {nd2 asn 69 B28.21} orange 66.482 52.60 17.931 {ca ala 7 B9.02}P 65.394 58.674 20.830 {cb ala 7 B10.43} magenta 63.912 58.815 20.587 {ca asp 71 B7.31}P 65.846 61.272 23.549 {cb asp 71 B7.95} purple 66.10 62.737 23.254 {cg asp 71 B7.71} purple 67.478 63.032 22.692 {od1 asp 71 B9.31} magenta 68.492 62.371 23.020 {cg asp 71 B7.71}P 67.478 63.032 22.692 {od2 asp 71 B10.13} magenta 67.56 64.029 21.903 {ca ser 72 B8.78}P 63.366 61.359 26.437 {cb ser 72 B12.22} hotpink 63.823 61.057 27.905 {og ser 72 B14.71} hotpink 64.521 59.87 27.898 {ca ala 73 B8.78}P 60.768 63.882 27.522 {cb ala 73 B11.21} hotpink 59.457 64.092 26.736 {ca thr 74 B7.25}P 60.128 64.628 31.216 {cb thr 74 B8.42} magenta 61.451 64.535 31.967 {og1 thr 74 B10.04} magenta 61.175 64.266 33.351 {cb thr 74 B8