USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 227 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 TYR OH : rot 180:sc= -0.672 USER MOD Set 1.2: A 10 GLN : amide:sc= 0.0799 K(o=-0.27,f=-3.6!) USER MOD Set 1.3: A 18 LYS NZ :NH3+ -110:sc= 0.319 (180deg=-0.893) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.001) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc=-2.03e-05 K(o=-2e-05,f=-1.1) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 6.910 6.211 -8.820 1.00 0.00 N ATOM 2 CA ALA A 1 5.867 5.211 -8.624 1.00 0.00 C ATOM 3 C ALA A 1 6.428 3.954 -7.967 1.00 0.00 C ATOM 4 O ALA A 1 6.267 2.848 -8.484 1.00 0.00 O ATOM 5 CB ALA A 1 5.210 4.867 -9.952 1.00 0.00 C ATOM 0 H1 ALA A 1 6.501 7.056 -9.268 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.319 6.471 -7.900 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.655 5.820 -9.432 1.00 0.00 H new ATOM 0 HA ALA A 1 5.114 5.632 -7.957 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.433 4.119 -9.791 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.766 5.765 -10.382 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.959 4.470 -10.637 1.00 0.00 H new ATOM 11 N ASP A 2 7.085 4.131 -6.827 1.00 0.00 N ATOM 12 CA ASP A 2 7.670 3.010 -6.100 1.00 0.00 C ATOM 13 C ASP A 2 6.924 2.763 -4.792 1.00 0.00 C ATOM 14 O ASP A 2 6.292 3.667 -4.246 1.00 0.00 O ATOM 15 CB ASP A 2 9.149 3.275 -5.815 1.00 0.00 C ATOM 16 CG ASP A 2 9.958 1.996 -5.720 1.00 0.00 C ATOM 17 OD1 ASP A 2 10.447 1.523 -6.767 1.00 0.00 O ATOM 18 OD2 ASP A 2 10.103 1.469 -4.597 1.00 0.00 O ATOM 0 H ASP A 2 7.226 5.040 -6.386 1.00 0.00 H new ATOM 0 HA ASP A 2 7.582 2.119 -6.722 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.561 3.904 -6.604 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.242 3.831 -4.882 1.00 0.00 H new ATOM 23 N ASP A 3 7.001 1.533 -4.297 1.00 0.00 N ATOM 24 CA ASP A 3 6.333 1.166 -3.053 1.00 0.00 C ATOM 25 C ASP A 3 7.075 1.738 -1.849 1.00 0.00 C ATOM 26 O ASP A 3 8.257 1.462 -1.647 1.00 0.00 O ATOM 27 CB ASP A 3 6.235 -0.355 -2.932 1.00 0.00 C ATOM 28 CG ASP A 3 5.275 -0.788 -1.841 1.00 0.00 C ATOM 29 OD1 ASP A 3 4.809 -1.946 -1.886 1.00 0.00 O ATOM 30 OD2 ASP A 3 4.989 0.031 -0.943 1.00 0.00 O ATOM 0 H ASP A 3 7.519 0.773 -4.738 1.00 0.00 H new ATOM 0 HA ASP A 3 5.328 1.587 -3.071 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.910 -0.772 -3.885 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.224 -0.765 -2.726 1.00 0.00 H new ATOM 35 N ARG A 4 6.372 2.538 -1.053 1.00 0.00 N ATOM 36 CA ARG A 4 6.964 3.151 0.129 1.00 0.00 C ATOM 37 C ARG A 4 7.573 2.092 1.044 1.00 0.00 C ATOM 38 O ARG A 4 8.609 2.318 1.670 1.00 0.00 O ATOM 39 CB ARG A 4 5.912 3.957 0.894 1.00 0.00 C ATOM 40 CG ARG A 4 5.737 5.375 0.377 1.00 0.00 C ATOM 41 CD ARG A 4 4.777 5.425 -0.801 1.00 0.00 C ATOM 42 NE ARG A 4 4.462 6.796 -1.193 1.00 0.00 N ATOM 43 CZ ARG A 4 3.863 7.115 -2.335 1.00 0.00 C ATOM 44 NH1 ARG A 4 3.515 6.165 -3.192 1.00 0.00 N ATOM 45 NH2 ARG A 4 3.610 8.385 -2.621 1.00 0.00 N ATOM 0 H ARG A 4 5.392 2.776 -1.206 1.00 0.00 H new ATOM 0 HA ARG A 4 7.757 3.822 -0.200 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.956 3.438 0.836 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.191 3.995 1.947 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.364 6.012 1.179 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.705 5.776 0.076 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.215 4.897 -1.648 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.857 4.902 -0.541 1.00 0.00 H new ATOM 0 HE ARG A 4 4.716 7.550 -0.555 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.707 5.187 -2.975 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.055 6.412 -4.068 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.875 9.118 -1.964 1.00 0.00 H new ATOM 0 HH22 ARG A 4 3.150 8.628 -3.498 1.00 0.00 H new ATOM 59 N CYS A 5 6.922 0.936 1.117 1.00 0.00 N ATOM 60 CA CYS A 5 7.397 -0.158 1.955 1.00 0.00 C ATOM 61 C CYS A 5 8.769 -0.641 1.492 1.00 0.00 C ATOM 62 O CYS A 5 9.753 -0.542 2.225 1.00 0.00 O ATOM 63 CB CYS A 5 6.400 -1.318 1.929 1.00 0.00 C ATOM 64 SG CYS A 5 6.601 -2.502 3.298 1.00 0.00 S ATOM 0 H CYS A 5 6.063 0.733 0.605 1.00 0.00 H new ATOM 0 HA CYS A 5 7.487 0.212 2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.388 -0.914 1.958 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.504 -1.851 0.984 1.00 0.00 H new ATOM 69 N TYR A 6 8.826 -1.164 0.273 1.00 0.00 N ATOM 70 CA TYR A 6 10.075 -1.664 -0.287 1.00 0.00 C ATOM 71 C TYR A 6 11.158 -0.589 -0.251 1.00 0.00 C ATOM 72 O TYR A 6 12.334 -0.884 -0.039 1.00 0.00 O ATOM 73 CB TYR A 6 9.861 -2.138 -1.726 1.00 0.00 C ATOM 74 CG TYR A 6 11.147 -2.398 -2.476 1.00 0.00 C ATOM 75 CD1 TYR A 6 12.147 -3.190 -1.926 1.00 0.00 C ATOM 76 CD2 TYR A 6 11.363 -1.851 -3.735 1.00 0.00 C ATOM 77 CE1 TYR A 6 13.325 -3.430 -2.607 1.00 0.00 C ATOM 78 CE2 TYR A 6 12.537 -2.087 -4.424 1.00 0.00 C ATOM 79 CZ TYR A 6 13.515 -2.877 -3.856 1.00 0.00 C ATOM 80 OH TYR A 6 14.686 -3.113 -4.539 1.00 0.00 O ATOM 0 H TYR A 6 8.021 -1.253 -0.347 1.00 0.00 H new ATOM 0 HA TYR A 6 10.403 -2.507 0.321 1.00 0.00 H new ATOM 0 HB2 TYR A 6 9.266 -3.051 -1.714 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.282 -1.388 -2.264 1.00 0.00 H new ATOM 0 HD1 TYR A 6 12.001 -3.626 -0.949 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.600 -1.231 -4.182 1.00 0.00 H new ATOM 0 HE1 TYR A 6 14.093 -4.047 -2.164 1.00 0.00 H new ATOM 0 HE2 TYR A 6 12.688 -1.655 -5.402 1.00 0.00 H new ATOM 0 HH TYR A 6 14.659 -2.652 -5.403 1.00 0.00 H new ATOM 90 N ARG A 7 10.750 0.659 -0.458 1.00 0.00 N ATOM 91 CA ARG A 7 11.684 1.778 -0.449 1.00 0.00 C ATOM 92 C ARG A 7 12.479 1.813 0.853 1.00 0.00 C ATOM 93 O ARG A 7 13.660 2.158 0.861 1.00 0.00 O ATOM 94 CB ARG A 7 10.933 3.098 -0.636 1.00 0.00 C ATOM 95 CG ARG A 7 10.671 3.449 -2.091 1.00 0.00 C ATOM 96 CD ARG A 7 9.700 4.613 -2.217 1.00 0.00 C ATOM 97 NE ARG A 7 10.123 5.766 -1.427 1.00 0.00 N ATOM 98 CZ ARG A 7 9.553 6.963 -1.512 1.00 0.00 C ATOM 99 NH1 ARG A 7 8.543 7.163 -2.346 1.00 0.00 N ATOM 100 NH2 ARG A 7 9.994 7.964 -0.760 1.00 0.00 N ATOM 0 H ARG A 7 9.780 0.920 -0.634 1.00 0.00 H new ATOM 0 HA ARG A 7 12.381 1.643 -1.276 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.981 3.043 -0.107 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.507 3.901 -0.175 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.611 3.704 -2.580 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.267 2.579 -2.609 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.615 4.903 -3.264 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.709 4.295 -1.893 1.00 0.00 H new ATOM 0 HE ARG A 7 10.898 5.646 -0.775 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.201 6.397 -2.925 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.108 8.083 -2.409 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.771 7.814 -0.116 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.556 8.883 -0.826 1.00 0.00 H new ATOM 114 N MET A 8 11.823 1.454 1.951 1.00 0.00 N ATOM 115 CA MET A 8 12.469 1.443 3.258 1.00 0.00 C ATOM 116 C MET A 8 13.581 0.401 3.306 1.00 0.00 C ATOM 117 O MET A 8 14.588 0.583 3.992 1.00 0.00 O ATOM 118 CB MET A 8 11.442 1.161 4.356 1.00 0.00 C ATOM 119 CG MET A 8 10.471 2.308 4.590 1.00 0.00 C ATOM 120 SD MET A 8 11.122 3.548 5.725 1.00 0.00 S ATOM 121 CE MET A 8 10.161 3.199 7.196 1.00 0.00 C ATOM 0 H MET A 8 10.844 1.167 1.962 1.00 0.00 H new ATOM 0 HA MET A 8 12.909 2.426 3.426 1.00 0.00 H new ATOM 0 HB2 MET A 8 10.878 0.266 4.093 1.00 0.00 H new ATOM 0 HB3 MET A 8 11.967 0.945 5.286 1.00 0.00 H new ATOM 0 HG2 MET A 8 10.237 2.781 3.636 1.00 0.00 H new ATOM 0 HG3 MET A 8 9.536 1.912 4.987 1.00 0.00 H new ATOM 0 HE1 MET A 8 10.450 3.886 7.991 1.00 0.00 H new ATOM 0 HE2 MET A 8 9.101 3.324 6.976 1.00 0.00 H new ATOM 0 HE3 MET A 8 10.347 2.174 7.517 1.00 0.00 H new ATOM 131 N CYS A 9 13.394 -0.693 2.575 1.00 0.00 N ATOM 132 CA CYS A 9 14.381 -1.765 2.535 1.00 0.00 C ATOM 133 C CYS A 9 15.683 -1.282 1.903 1.00 0.00 C ATOM 134 O CYS A 9 16.768 -1.718 2.286 1.00 0.00 O ATOM 135 CB CYS A 9 13.834 -2.960 1.751 1.00 0.00 C ATOM 136 SG CYS A 9 12.159 -3.473 2.251 1.00 0.00 S ATOM 0 H CYS A 9 12.567 -0.860 2.002 1.00 0.00 H new ATOM 0 HA CYS A 9 14.587 -2.074 3.560 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.825 -2.711 0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.513 -3.804 1.875 1.00 0.00 H new ATOM 141 N GLN A 10 15.566 -0.379 0.935 1.00 0.00 N ATOM 142 CA GLN A 10 16.734 0.163 0.251 1.00 0.00 C ATOM 143 C GLN A 10 17.727 0.748 1.250 1.00 0.00 C ATOM 144 O GLN A 10 18.928 0.807 0.984 1.00 0.00 O ATOM 145 CB GLN A 10 16.311 1.237 -0.753 1.00 0.00 C ATOM 146 CG GLN A 10 15.328 0.737 -1.800 1.00 0.00 C ATOM 147 CD GLN A 10 16.019 0.151 -3.016 1.00 0.00 C ATOM 148 OE1 GLN A 10 17.247 0.147 -3.105 1.00 0.00 O ATOM 149 NE2 GLN A 10 15.231 -0.347 -3.962 1.00 0.00 N ATOM 0 H GLN A 10 14.675 -0.007 0.607 1.00 0.00 H new ATOM 0 HA GLN A 10 17.221 -0.652 -0.283 1.00 0.00 H new ATOM 0 HB2 GLN A 10 15.862 2.070 -0.213 1.00 0.00 H new ATOM 0 HB3 GLN A 10 17.198 1.623 -1.255 1.00 0.00 H new ATOM 0 HG2 GLN A 10 14.682 -0.019 -1.354 1.00 0.00 H new ATOM 0 HG3 GLN A 10 14.686 1.561 -2.113 1.00 0.00 H new ATOM 0 HE21 GLN A 10 14.218 -0.323 -3.847 1.00 0.00 H new ATOM 0 HE22 GLN A 10 15.639 -0.754 -4.804 1.00 0.00 H new ATOM 158 N ARG A 11 17.219 1.179 2.399 1.00 0.00 N ATOM 159 CA ARG A 11 18.061 1.761 3.437 1.00 0.00 C ATOM 160 C ARG A 11 19.053 0.732 3.972 1.00 0.00 C ATOM 161 O ARG A 11 20.119 1.086 4.476 1.00 0.00 O ATOM 162 CB ARG A 11 17.200 2.299 4.581 1.00 0.00 C ATOM 163 CG ARG A 11 18.002 2.722 5.801 1.00 0.00 C ATOM 164 CD ARG A 11 17.222 3.694 6.671 1.00 0.00 C ATOM 165 NE ARG A 11 18.103 4.576 7.432 1.00 0.00 N ATOM 166 CZ ARG A 11 17.663 5.536 8.238 1.00 0.00 C ATOM 167 NH1 ARG A 11 16.361 5.737 8.388 1.00 0.00 N ATOM 168 NH2 ARG A 11 18.527 6.299 8.897 1.00 0.00 N ATOM 0 H ARG A 11 16.228 1.136 2.635 1.00 0.00 H new ATOM 0 HA ARG A 11 18.621 2.585 2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.625 3.152 4.221 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.483 1.533 4.876 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.268 1.842 6.386 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.935 3.186 5.481 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.563 4.294 6.043 1.00 0.00 H new ATOM 0 HD3 ARG A 11 16.586 3.136 7.358 1.00 0.00 H new ATOM 0 HE ARG A 11 19.111 4.448 7.340 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.693 5.154 7.884 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.027 6.475 9.008 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.530 6.148 8.785 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.188 7.036 9.516 1.00 0.00 H new ATOM 182 N TYR A 12 18.693 -0.542 3.860 1.00 0.00 N ATOM 183 CA TYR A 12 19.550 -1.622 4.336 1.00 0.00 C ATOM 184 C TYR A 12 20.596 -1.989 3.288 1.00 0.00 C ATOM 185 O TYR A 12 20.261 -2.344 2.157 1.00 0.00 O ATOM 186 CB TYR A 12 18.709 -2.851 4.686 1.00 0.00 C ATOM 187 CG TYR A 12 17.513 -2.538 5.557 1.00 0.00 C ATOM 188 CD1 TYR A 12 17.604 -1.614 6.590 1.00 0.00 C ATOM 189 CD2 TYR A 12 16.293 -3.168 5.347 1.00 0.00 C ATOM 190 CE1 TYR A 12 16.515 -1.326 7.389 1.00 0.00 C ATOM 191 CE2 TYR A 12 15.197 -2.885 6.139 1.00 0.00 C ATOM 192 CZ TYR A 12 15.313 -1.963 7.159 1.00 0.00 C ATOM 193 OH TYR A 12 14.225 -1.679 7.952 1.00 0.00 O ATOM 0 H TYR A 12 17.815 -0.852 3.444 1.00 0.00 H new ATOM 0 HA TYR A 12 20.066 -1.276 5.232 1.00 0.00 H new ATOM 0 HB2 TYR A 12 18.364 -3.319 3.764 1.00 0.00 H new ATOM 0 HB3 TYR A 12 19.339 -3.579 5.197 1.00 0.00 H new ATOM 0 HD1 TYR A 12 18.543 -1.112 6.772 1.00 0.00 H new ATOM 0 HD2 TYR A 12 16.200 -3.892 4.551 1.00 0.00 H new ATOM 0 HE1 TYR A 12 16.604 -0.606 8.189 1.00 0.00 H new ATOM 0 HE2 TYR A 12 14.255 -3.382 5.961 1.00 0.00 H new ATOM 0 HH TYR A 12 13.457 -2.212 7.657 1.00 0.00 H new ATOM 203 N HIS A 13 21.865 -1.901 3.672 1.00 0.00 N ATOM 204 CA HIS A 13 22.962 -2.225 2.767 1.00 0.00 C ATOM 205 C HIS A 13 23.090 -3.735 2.586 1.00 0.00 C ATOM 206 O HIS A 13 23.581 -4.208 1.561 1.00 0.00 O ATOM 207 CB HIS A 13 24.276 -1.651 3.298 1.00 0.00 C ATOM 208 CG HIS A 13 24.478 -0.206 2.961 1.00 0.00 C ATOM 209 ND1 HIS A 13 24.332 0.810 3.882 1.00 0.00 N ATOM 210 CD2 HIS A 13 24.817 0.392 1.795 1.00 0.00 C ATOM 211 CE1 HIS A 13 24.571 1.970 3.297 1.00 0.00 C ATOM 212 NE2 HIS A 13 24.869 1.744 2.030 1.00 0.00 N ATOM 0 H HIS A 13 22.159 -1.608 4.604 1.00 0.00 H new ATOM 0 HA HIS A 13 22.744 -1.778 1.797 1.00 0.00 H new ATOM 0 HB2 HIS A 13 24.304 -1.770 4.381 1.00 0.00 H new ATOM 0 HB3 HIS A 13 25.106 -2.230 2.892 1.00 0.00 H new ATOM 0 HD2 HIS A 13 25.011 -0.102 0.854 1.00 0.00 H new ATOM 0 HE1 HIS A 13 24.530 2.938 3.773 1.00 0.00 H new ATOM 0 HE2 HIS A 13 25.100 2.458 1.339 1.00 0.00 H new ATOM 220 N ASP A 14 22.645 -4.485 3.588 1.00 0.00 N ATOM 221 CA ASP A 14 22.709 -5.941 3.540 1.00 0.00 C ATOM 222 C ASP A 14 21.660 -6.500 2.585 1.00 0.00 C ATOM 223 O ASP A 14 20.458 -6.371 2.822 1.00 0.00 O ATOM 224 CB ASP A 14 22.509 -6.529 4.938 1.00 0.00 C ATOM 225 CG ASP A 14 23.742 -7.249 5.446 1.00 0.00 C ATOM 226 OD1 ASP A 14 23.700 -8.493 5.555 1.00 0.00 O ATOM 227 OD2 ASP A 14 24.749 -6.569 5.733 1.00 0.00 O ATOM 0 H ASP A 14 22.236 -4.109 4.443 1.00 0.00 H new ATOM 0 HA ASP A 14 23.696 -6.224 3.173 1.00 0.00 H new ATOM 0 HB2 ASP A 14 22.248 -5.729 5.631 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.668 -7.223 4.920 1.00 0.00 H new ATOM 232 N ARG A 15 22.121 -7.120 1.503 1.00 0.00 N ATOM 233 CA ARG A 15 21.222 -7.696 0.511 1.00 0.00 C ATOM 234 C ARG A 15 20.199 -8.615 1.172 1.00 0.00 C ATOM 235 O ARG A 15 19.053 -8.705 0.730 1.00 0.00 O ATOM 236 CB ARG A 15 22.018 -8.473 -0.539 1.00 0.00 C ATOM 237 CG ARG A 15 22.803 -9.641 0.034 1.00 0.00 C ATOM 238 CD ARG A 15 23.622 -10.342 -1.039 1.00 0.00 C ATOM 239 NE ARG A 15 23.738 -11.777 -0.790 1.00 0.00 N ATOM 240 CZ ARG A 15 22.733 -12.633 -0.942 1.00 0.00 C ATOM 241 NH1 ARG A 15 21.545 -12.201 -1.341 1.00 0.00 N ATOM 242 NH2 ARG A 15 22.917 -13.923 -0.695 1.00 0.00 N ATOM 0 H ARG A 15 23.112 -7.236 1.292 1.00 0.00 H new ATOM 0 HA ARG A 15 20.689 -6.880 0.023 1.00 0.00 H new ATOM 0 HB2 ARG A 15 21.332 -8.845 -1.300 1.00 0.00 H new ATOM 0 HB3 ARG A 15 22.708 -7.792 -1.037 1.00 0.00 H new ATOM 0 HG2 ARG A 15 23.465 -9.284 0.823 1.00 0.00 H new ATOM 0 HG3 ARG A 15 22.116 -10.353 0.492 1.00 0.00 H new ATOM 0 HD2 ARG A 15 23.159 -10.179 -2.012 1.00 0.00 H new ATOM 0 HD3 ARG A 15 24.617 -9.900 -1.082 1.00 0.00 H new ATOM 0 HE ARG A 15 24.640 -12.142 -0.483 1.00 0.00 H new ATOM 0 HH11 ARG A 15 21.401 -11.210 -1.532 1.00 0.00 H new ATOM 0 HH12 ARG A 15 20.775 -12.860 -1.457 1.00 0.00 H new ATOM 0 HH21 ARG A 15 23.830 -14.258 -0.388 1.00 0.00 H new ATOM 0 HH22 ARG A 15 22.145 -14.580 -0.812 1.00 0.00 H new ATOM 256 N ARG A 16 20.621 -9.295 2.233 1.00 0.00 N ATOM 257 CA ARG A 16 19.743 -10.208 2.954 1.00 0.00 C ATOM 258 C ARG A 16 18.586 -9.452 3.602 1.00 0.00 C ATOM 259 O ARG A 16 17.467 -9.958 3.676 1.00 0.00 O ATOM 260 CB ARG A 16 20.530 -10.970 4.022 1.00 0.00 C ATOM 261 CG ARG A 16 21.379 -12.100 3.462 1.00 0.00 C ATOM 262 CD ARG A 16 22.392 -12.594 4.484 1.00 0.00 C ATOM 263 NE ARG A 16 23.476 -11.636 4.687 1.00 0.00 N ATOM 264 CZ ARG A 16 24.425 -11.784 5.604 1.00 0.00 C ATOM 265 NH1 ARG A 16 24.423 -12.845 6.399 1.00 0.00 N ATOM 266 NH2 ARG A 16 25.378 -10.869 5.728 1.00 0.00 N ATOM 0 H ARG A 16 21.566 -9.231 2.612 1.00 0.00 H new ATOM 0 HA ARG A 16 19.333 -10.920 2.237 1.00 0.00 H new ATOM 0 HB2 ARG A 16 21.176 -10.271 4.554 1.00 0.00 H new ATOM 0 HB3 ARG A 16 19.832 -11.379 4.753 1.00 0.00 H new ATOM 0 HG2 ARG A 16 20.735 -12.925 3.159 1.00 0.00 H new ATOM 0 HG3 ARG A 16 21.900 -11.757 2.568 1.00 0.00 H new ATOM 0 HD2 ARG A 16 21.889 -12.779 5.433 1.00 0.00 H new ATOM 0 HD3 ARG A 16 22.807 -13.546 4.153 1.00 0.00 H new ATOM 0 HE ARG A 16 23.506 -10.808 4.092 1.00 0.00 H new ATOM 0 HH11 ARG A 16 23.691 -13.550 6.307 1.00 0.00 H new ATOM 0 HH12 ARG A 16 25.153 -12.956 7.103 1.00 0.00 H new ATOM 0 HH21 ARG A 16 25.382 -10.051 5.119 1.00 0.00 H new ATOM 0 HH22 ARG A 16 26.106 -10.984 6.433 1.00 0.00 H new ATOM 280 N GLU A 17 18.867 -8.240 4.069 1.00 0.00 N ATOM 281 CA GLU A 17 17.850 -7.415 4.711 1.00 0.00 C ATOM 282 C GLU A 17 16.855 -6.880 3.685 1.00 0.00 C ATOM 283 O GLU A 17 15.666 -6.741 3.970 1.00 0.00 O ATOM 284 CB GLU A 17 18.503 -6.252 5.460 1.00 0.00 C ATOM 285 CG GLU A 17 18.850 -6.576 6.904 1.00 0.00 C ATOM 286 CD GLU A 17 17.625 -6.660 7.793 1.00 0.00 C ATOM 287 OE1 GLU A 17 17.121 -5.597 8.210 1.00 0.00 O ATOM 288 OE2 GLU A 17 17.171 -7.790 8.073 1.00 0.00 O ATOM 0 H GLU A 17 19.789 -7.808 4.015 1.00 0.00 H new ATOM 0 HA GLU A 17 17.310 -8.039 5.423 1.00 0.00 H new ATOM 0 HB2 GLU A 17 19.411 -5.957 4.934 1.00 0.00 H new ATOM 0 HB3 GLU A 17 17.830 -5.395 5.440 1.00 0.00 H new ATOM 0 HG2 GLU A 17 19.387 -7.524 6.941 1.00 0.00 H new ATOM 0 HG3 GLU A 17 19.524 -5.812 7.292 1.00 0.00 H new ATOM 295 N LYS A 18 17.352 -6.580 2.489 1.00 0.00 N ATOM 296 CA LYS A 18 16.509 -6.060 1.419 1.00 0.00 C ATOM 297 C LYS A 18 15.485 -7.101 0.979 1.00 0.00 C ATOM 298 O LYS A 18 14.308 -6.790 0.795 1.00 0.00 O ATOM 299 CB LYS A 18 17.369 -5.638 0.225 1.00 0.00 C ATOM 300 CG LYS A 18 17.595 -4.139 0.138 1.00 0.00 C ATOM 301 CD LYS A 18 16.466 -3.447 -0.608 1.00 0.00 C ATOM 302 CE LYS A 18 16.754 -3.359 -2.099 1.00 0.00 C ATOM 303 NZ LYS A 18 17.976 -2.556 -2.381 1.00 0.00 N ATOM 0 H LYS A 18 18.334 -6.688 2.237 1.00 0.00 H new ATOM 0 HA LYS A 18 15.975 -5.190 1.800 1.00 0.00 H new ATOM 0 HB2 LYS A 18 18.335 -6.139 0.288 1.00 0.00 H new ATOM 0 HB3 LYS A 18 16.892 -5.979 -0.694 1.00 0.00 H new ATOM 0 HG2 LYS A 18 17.677 -3.724 1.142 1.00 0.00 H new ATOM 0 HG3 LYS A 18 18.541 -3.941 -0.367 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.535 -3.991 -0.448 1.00 0.00 H new ATOM 0 HD3 LYS A 18 16.323 -2.445 -0.204 1.00 0.00 H new ATOM 0 HE2 LYS A 18 16.877 -4.363 -2.505 1.00 0.00 H new ATOM 0 HE3 LYS A 18 15.900 -2.912 -2.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 17.705 -1.658 -2.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 18.477 -2.361 -1.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 18.601 -3.088 -3.020 1.00 0.00 H new ATOM 317 N LYS A 19 15.939 -8.338 0.812 1.00 0.00 N ATOM 318 CA LYS A 19 15.062 -9.426 0.397 1.00 0.00 C ATOM 319 C LYS A 19 13.994 -9.697 1.451 1.00 0.00 C ATOM 320 O LYS A 19 12.798 -9.634 1.166 1.00 0.00 O ATOM 321 CB LYS A 19 15.877 -10.697 0.143 1.00 0.00 C ATOM 322 CG LYS A 19 15.031 -11.891 -0.262 1.00 0.00 C ATOM 323 CD LYS A 19 14.222 -11.603 -1.516 1.00 0.00 C ATOM 324 CE LYS A 19 13.335 -12.780 -1.890 1.00 0.00 C ATOM 325 NZ LYS A 19 14.029 -13.730 -2.802 1.00 0.00 N ATOM 0 H LYS A 19 16.911 -8.612 0.958 1.00 0.00 H new ATOM 0 HA LYS A 19 14.567 -9.128 -0.527 1.00 0.00 H new ATOM 0 HB2 LYS A 19 16.609 -10.499 -0.640 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.435 -10.947 1.045 1.00 0.00 H new ATOM 0 HG2 LYS A 19 15.676 -12.753 -0.434 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.358 -12.154 0.554 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.606 -10.718 -1.357 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.897 -11.378 -2.342 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.027 -13.304 -0.985 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.428 -12.413 -2.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.391 -14.518 -3.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.301 -13.236 -3.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.881 -14.100 -2.335 1.00 0.00 H new ATOM 339 N GLN A 20 14.433 -9.997 2.669 1.00 0.00 N ATOM 340 CA GLN A 20 13.514 -10.276 3.766 1.00 0.00 C ATOM 341 C GLN A 20 12.526 -9.129 3.953 1.00 0.00 C ATOM 342 O GLN A 20 11.323 -9.349 4.100 1.00 0.00 O ATOM 343 CB GLN A 20 14.289 -10.513 5.062 1.00 0.00 C ATOM 344 CG GLN A 20 15.028 -11.841 5.095 1.00 0.00 C ATOM 345 CD GLN A 20 15.395 -12.271 6.502 1.00 0.00 C ATOM 346 OE1 GLN A 20 15.222 -11.515 7.459 1.00 0.00 O ATOM 347 NE2 GLN A 20 15.904 -13.490 6.636 1.00 0.00 N ATOM 0 H GLN A 20 15.420 -10.053 2.921 1.00 0.00 H new ATOM 0 HA GLN A 20 12.954 -11.177 3.517 1.00 0.00 H new ATOM 0 HB2 GLN A 20 15.006 -9.704 5.200 1.00 0.00 H new ATOM 0 HB3 GLN A 20 13.596 -10.471 5.903 1.00 0.00 H new ATOM 0 HG2 GLN A 20 14.407 -12.609 4.635 1.00 0.00 H new ATOM 0 HG3 GLN A 20 15.935 -11.763 4.495 1.00 0.00 H new ATOM 0 HE21 GLN A 20 16.030 -14.083 5.816 1.00 0.00 H new ATOM 0 HE22 GLN A 20 16.169 -13.833 7.559 1.00 0.00 H new ATOM 356 N CYS A 21 13.041 -7.904 3.946 1.00 0.00 N ATOM 357 CA CYS A 21 12.205 -6.722 4.116 1.00 0.00 C ATOM 358 C CYS A 21 11.243 -6.563 2.943 1.00 0.00 C ATOM 359 O CYS A 21 10.084 -6.187 3.121 1.00 0.00 O ATOM 360 CB CYS A 21 13.076 -5.471 4.249 1.00 0.00 C ATOM 361 SG CYS A 21 12.142 -3.907 4.201 1.00 0.00 S ATOM 0 H CYS A 21 14.034 -7.704 3.824 1.00 0.00 H new ATOM 0 HA CYS A 21 11.621 -6.849 5.027 1.00 0.00 H new ATOM 0 HB2 CYS A 21 13.628 -5.524 5.187 1.00 0.00 H new ATOM 0 HB3 CYS A 21 13.813 -5.467 3.446 1.00 0.00 H new ATOM 366 N LYS A 22 11.731 -6.852 1.741 1.00 0.00 N ATOM 367 CA LYS A 22 10.916 -6.744 0.537 1.00 0.00 C ATOM 368 C LYS A 22 9.768 -7.748 0.564 1.00 0.00 C ATOM 369 O LYS A 22 8.612 -7.378 0.767 1.00 0.00 O ATOM 370 CB LYS A 22 11.776 -6.970 -0.708 1.00 0.00 C ATOM 371 CG LYS A 22 10.967 -7.167 -1.979 1.00 0.00 C ATOM 372 CD LYS A 22 11.677 -6.580 -3.188 1.00 0.00 C ATOM 373 CE LYS A 22 10.855 -6.755 -4.455 1.00 0.00 C ATOM 374 NZ LYS A 22 11.717 -6.983 -5.648 1.00 0.00 N ATOM 0 H LYS A 22 12.688 -7.163 1.575 1.00 0.00 H new ATOM 0 HA LYS A 22 10.495 -5.739 0.503 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.441 -6.117 -0.839 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.407 -7.845 -0.550 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.793 -8.231 -2.139 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.990 -6.697 -1.866 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.868 -5.520 -3.020 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.646 -7.063 -3.312 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.174 -7.597 -4.333 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.241 -5.869 -4.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.119 -7.098 -6.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.350 -6.168 -5.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.285 -7.843 -5.507 1.00 0.00 H new ATOM 388 N GLU A 23 10.096 -9.020 0.361 1.00 0.00 N ATOM 389 CA GLU A 23 9.091 -10.077 0.363 1.00 0.00 C ATOM 390 C GLU A 23 8.286 -10.060 1.659 1.00 0.00 C ATOM 391 O GLU A 23 7.064 -10.202 1.646 1.00 0.00 O ATOM 392 CB GLU A 23 9.755 -11.444 0.181 1.00 0.00 C ATOM 393 CG GLU A 23 8.826 -12.501 -0.391 1.00 0.00 C ATOM 394 CD GLU A 23 9.573 -13.605 -1.113 1.00 0.00 C ATOM 395 OE1 GLU A 23 9.477 -13.672 -2.356 1.00 0.00 O ATOM 396 OE2 GLU A 23 10.254 -14.403 -0.435 1.00 0.00 O ATOM 0 H GLU A 23 11.049 -9.344 0.193 1.00 0.00 H new ATOM 0 HA GLU A 23 8.411 -9.897 -0.470 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.617 -11.335 -0.478 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.132 -11.787 1.145 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.235 -12.935 0.416 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.126 -12.029 -1.081 1.00 0.00 H new ATOM 403 N GLY A 24 8.981 -9.884 2.779 1.00 0.00 N ATOM 404 CA GLY A 24 8.316 -9.852 4.068 1.00 0.00 C ATOM 405 C GLY A 24 7.164 -8.867 4.101 1.00 0.00 C ATOM 406 O GLY A 24 6.162 -9.095 4.781 1.00 0.00 O ATOM 0 H GLY A 24 9.993 -9.763 2.816 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.945 -10.849 4.307 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.039 -9.587 4.840 1.00 0.00 H new ATOM 410 N CYS A 25 7.305 -7.769 3.367 1.00 0.00 N ATOM 411 CA CYS A 25 6.270 -6.744 3.316 1.00 0.00 C ATOM 412 C CYS A 25 5.033 -7.256 2.583 1.00 0.00 C ATOM 413 O CYS A 25 3.904 -6.924 2.943 1.00 0.00 O ATOM 414 CB CYS A 25 6.801 -5.486 2.626 1.00 0.00 C ATOM 415 SG CYS A 25 5.577 -4.145 2.480 1.00 0.00 S ATOM 0 H CYS A 25 8.127 -7.566 2.799 1.00 0.00 H new ATOM 0 HA CYS A 25 5.988 -6.497 4.340 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.664 -5.117 3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.153 -5.752 1.629 1.00 0.00 H new ATOM 420 N ARG A 26 5.256 -8.066 1.554 1.00 0.00 N ATOM 421 CA ARG A 26 4.160 -8.624 0.769 1.00 0.00 C ATOM 422 C ARG A 26 3.313 -9.570 1.615 1.00 0.00 C ATOM 423 O ARG A 26 2.109 -9.367 1.773 1.00 0.00 O ATOM 424 CB ARG A 26 4.706 -9.365 -0.453 1.00 0.00 C ATOM 425 CG ARG A 26 5.725 -8.564 -1.246 1.00 0.00 C ATOM 426 CD ARG A 26 5.119 -7.283 -1.798 1.00 0.00 C ATOM 427 NE ARG A 26 5.810 -6.824 -3.000 1.00 0.00 N ATOM 428 CZ ARG A 26 5.732 -7.441 -4.174 1.00 0.00 C ATOM 429 NH1 ARG A 26 4.996 -8.537 -4.302 1.00 0.00 N ATOM 430 NH2 ARG A 26 6.390 -6.963 -5.222 1.00 0.00 N ATOM 0 H ARG A 26 6.185 -8.351 1.244 1.00 0.00 H new ATOM 0 HA ARG A 26 3.529 -7.801 0.434 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.165 -10.298 -0.126 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.876 -9.630 -1.108 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.574 -8.320 -0.608 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.107 -9.171 -2.067 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.066 -7.449 -2.026 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.161 -6.505 -1.036 1.00 0.00 H new ATOM 0 HE ARG A 26 6.384 -5.983 -2.935 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.489 -8.907 -3.498 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.937 -9.009 -5.204 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.957 -6.120 -5.127 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.329 -7.438 -6.123 1.00 0.00 H new ATOM 444 N TYR A 27 3.949 -10.603 2.155 1.00 0.00 N ATOM 445 CA TYR A 27 3.253 -11.582 2.982 1.00 0.00 C ATOM 446 C TYR A 27 3.167 -11.109 4.430 1.00 0.00 C ATOM 447 O TYR A 27 2.093 -10.761 4.918 1.00 0.00 O ATOM 448 CB TYR A 27 3.965 -12.934 2.916 1.00 0.00 C ATOM 449 CG TYR A 27 3.708 -13.692 1.634 1.00 0.00 C ATOM 450 CD1 TYR A 27 2.496 -14.334 1.414 1.00 0.00 C ATOM 451 CD2 TYR A 27 4.678 -13.768 0.642 1.00 0.00 C ATOM 452 CE1 TYR A 27 2.257 -15.029 0.244 1.00 0.00 C ATOM 453 CE2 TYR A 27 4.447 -14.459 -0.532 1.00 0.00 C ATOM 454 CZ TYR A 27 3.235 -15.088 -0.726 1.00 0.00 C ATOM 455 OH TYR A 27 3.002 -15.778 -1.893 1.00 0.00 O ATOM 0 H TYR A 27 4.946 -10.785 2.035 1.00 0.00 H new ATOM 0 HA TYR A 27 2.240 -11.693 2.595 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.038 -12.776 3.026 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.645 -13.545 3.760 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.727 -14.289 2.171 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.629 -13.278 0.791 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.309 -15.523 0.090 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.211 -14.506 -1.294 1.00 0.00 H new ATOM 0 HH TYR A 27 3.792 -15.721 -2.470 1.00 0.00 H new ATOM 465 N GLY A 28 4.309 -11.100 5.111 1.00 0.00 N ATOM 466 CA GLY A 28 4.342 -10.668 6.496 1.00 0.00 C ATOM 467 C GLY A 28 3.697 -9.311 6.696 1.00 0.00 C ATOM 468 O GLY A 28 4.129 -8.530 7.545 1.00 0.00 O ATOM 0 H GLY A 28 5.211 -11.384 4.729 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.830 -11.405 7.115 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.377 -10.629 6.836 1.00 0.00 H new TER 472 GLY A 28