USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 370 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 95 LYS NZ :NH3+ -168:sc= 0.457 (180deg=-0.326) USER MOD Set 1.2: A 97 SER OG : rot 81:sc= 1.21 USER MOD Set 2.1: A 91 GLN : amide:sc= 1.02 K(o=2.2,f=-6.6) USER MOD Set 2.2: A 135 LYS NZ :NH3+ 136:sc= 1.21 (180deg=-0.304) USER MOD Single : A 96 TYR OH : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot -68:sc= 0.318 USER MOD Single : A 102 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 105 THR OG1 : rot 180:sc= 0 USER MOD Single : A 106 LYS NZ :NH3+ -126:sc= -0.0146 (180deg=-0.225) USER MOD Single : A 107 THR OG1 : rot -36:sc= 1.08 USER MOD Single : A 109 THR OG1 : rot 180:sc= 0 USER MOD Single : A 111 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 114 THR OG1 : rot 180:sc= 0 USER MOD Single : A 119 LYS NZ :NH3+ -109:sc= 0.643 (180deg=0.0986) USER MOD Single : A 120 LYS NZ :NH3+ 162:sc= 1.43 (180deg=-0.171!) USER MOD Single : A 122 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 125 GLN : amide:sc= 0.356 X(o=0.36,f=-0.11) USER MOD Single : A 127 LYS NZ :NH3+ -161:sc= -0.0704 (180deg=-0.883!) USER MOD Single : A 128 SER OG : rot -164:sc= 1.14 USER MOD Single : A 136 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 90 0.374 -2.092 -11.790 1.00 0.00 N ATOM 2 CA ALA A 90 -0.345 -2.653 -10.633 1.00 0.00 C ATOM 3 C ALA A 90 0.121 -1.978 -9.348 1.00 0.00 C ATOM 4 O ALA A 90 1.205 -1.397 -9.315 1.00 0.00 O ATOM 5 CB ALA A 90 -0.128 -4.166 -10.549 1.00 0.00 C ATOM 0 HA ALA A 90 -1.411 -2.465 -10.761 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -0.666 -4.564 -9.689 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -0.499 -4.638 -11.459 1.00 0.00 H new ATOM 0 HB3 ALA A 90 0.936 -4.375 -10.440 1.00 0.00 H new ATOM 13 N GLN A 91 -0.698 -2.056 -8.291 1.00 0.00 N ATOM 14 CA GLN A 91 -0.367 -1.451 -7.006 1.00 0.00 C ATOM 15 C GLN A 91 -1.309 -1.983 -5.923 1.00 0.00 C ATOM 16 O GLN A 91 -1.860 -1.214 -5.141 1.00 0.00 O ATOM 17 CB GLN A 91 -0.461 0.080 -7.118 1.00 0.00 C ATOM 18 CG GLN A 91 -1.802 0.491 -7.744 1.00 0.00 C ATOM 19 CD GLN A 91 -2.071 1.976 -7.529 1.00 0.00 C ATOM 20 OE1 GLN A 91 -3.164 2.357 -7.115 1.00 0.00 O ATOM 21 NE2 GLN A 91 -1.073 2.816 -7.808 1.00 0.00 N ATOM 0 H GLN A 91 -1.598 -2.536 -8.307 1.00 0.00 H new ATOM 0 HA GLN A 91 0.653 -1.714 -6.728 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -0.361 0.530 -6.130 1.00 0.00 H new ATOM 0 HB3 GLN A 91 0.362 0.458 -7.725 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -1.792 0.270 -8.811 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -2.608 -0.096 -7.304 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -0.182 2.454 -8.150 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -1.200 3.820 -7.680 1.00 0.00 H new ATOM 30 N ARG A 92 -1.493 -3.309 -5.882 1.00 0.00 N ATOM 31 CA ARG A 92 -2.372 -3.935 -4.904 1.00 0.00 C ATOM 32 C ARG A 92 -1.811 -3.787 -3.475 1.00 0.00 C ATOM 33 O ARG A 92 -2.527 -3.299 -2.605 1.00 0.00 O ATOM 34 CB ARG A 92 -2.601 -5.410 -5.272 1.00 0.00 C ATOM 35 CG ARG A 92 -3.870 -5.532 -6.127 1.00 0.00 C ATOM 36 CD ARG A 92 -4.112 -6.998 -6.498 1.00 0.00 C ATOM 37 NE ARG A 92 -4.466 -7.789 -5.312 1.00 0.00 N ATOM 38 CZ ARG A 92 -4.730 -9.108 -5.362 1.00 0.00 C ATOM 39 NH1 ARG A 92 -4.687 -9.761 -6.531 1.00 0.00 N ATOM 40 NH2 ARG A 92 -5.036 -9.769 -4.238 1.00 0.00 N ATOM 0 H ARG A 92 -1.041 -3.964 -6.519 1.00 0.00 H new ATOM 0 HA ARG A 92 -3.335 -3.425 -4.922 1.00 0.00 H new ATOM 0 HB2 ARG A 92 -1.742 -5.797 -5.820 1.00 0.00 H new ATOM 0 HB3 ARG A 92 -2.699 -6.011 -4.368 1.00 0.00 H new ATOM 0 HG2 ARG A 92 -4.727 -5.141 -5.579 1.00 0.00 H new ATOM 0 HG3 ARG A 92 -3.769 -4.931 -7.031 1.00 0.00 H new ATOM 0 HD2 ARG A 92 -4.912 -7.063 -7.235 1.00 0.00 H new ATOM 0 HD3 ARG A 92 -3.217 -7.412 -6.962 1.00 0.00 H new ATOM 0 HE ARG A 92 -4.514 -7.317 -4.409 1.00 0.00 H new ATOM 0 HH11 ARG A 92 -4.454 -9.259 -7.387 1.00 0.00 H new ATOM 0 HH12 ARG A 92 -4.888 -10.760 -6.565 1.00 0.00 H new ATOM 0 HH21 ARG A 92 -5.069 -9.273 -3.347 1.00 0.00 H new ATOM 0 HH22 ARG A 92 -5.237 -10.768 -4.273 1.00 0.00 H new ATOM 54 N PRO A 93 -0.545 -4.204 -3.206 1.00 0.00 N ATOM 55 CA PRO A 93 0.026 -4.100 -1.876 1.00 0.00 C ATOM 56 C PRO A 93 0.227 -2.631 -1.487 1.00 0.00 C ATOM 57 O PRO A 93 -0.543 -2.093 -0.696 1.00 0.00 O ATOM 58 CB PRO A 93 1.355 -4.865 -1.933 1.00 0.00 C ATOM 59 CG PRO A 93 1.633 -5.152 -3.411 1.00 0.00 C ATOM 60 CD PRO A 93 0.358 -4.794 -4.178 1.00 0.00 C ATOM 0 HA PRO A 93 -0.630 -4.522 -1.115 1.00 0.00 H new ATOM 0 HB2 PRO A 93 2.160 -4.275 -1.495 1.00 0.00 H new ATOM 0 HB3 PRO A 93 1.293 -5.792 -1.364 1.00 0.00 H new ATOM 0 HG2 PRO A 93 2.477 -4.562 -3.767 1.00 0.00 H new ATOM 0 HG3 PRO A 93 1.892 -6.200 -3.559 1.00 0.00 H new ATOM 0 HD2 PRO A 93 0.573 -4.094 -4.985 1.00 0.00 H new ATOM 0 HD3 PRO A 93 -0.085 -5.680 -4.633 1.00 0.00 H new ATOM 68 N ALA A 94 1.263 -1.989 -2.047 1.00 0.00 N ATOM 69 CA ALA A 94 1.567 -0.594 -1.755 1.00 0.00 C ATOM 70 C ALA A 94 2.657 -0.102 -2.705 1.00 0.00 C ATOM 71 O ALA A 94 3.833 -0.398 -2.504 1.00 0.00 O ATOM 72 CB ALA A 94 2.034 -0.456 -0.300 1.00 0.00 C ATOM 0 H ALA A 94 1.905 -2.425 -2.709 1.00 0.00 H new ATOM 0 HA ALA A 94 0.670 0.010 -1.894 1.00 0.00 H new ATOM 0 HB1 ALA A 94 2.260 0.589 -0.088 1.00 0.00 H new ATOM 0 HB2 ALA A 94 1.246 -0.800 0.369 1.00 0.00 H new ATOM 0 HB3 ALA A 94 2.929 -1.059 -0.146 1.00 0.00 H new ATOM 78 N LYS A 95 2.265 0.654 -3.740 1.00 0.00 N ATOM 79 CA LYS A 95 3.217 1.192 -4.707 1.00 0.00 C ATOM 80 C LYS A 95 3.588 2.634 -4.326 1.00 0.00 C ATOM 81 O LYS A 95 3.985 3.422 -5.184 1.00 0.00 O ATOM 82 CB LYS A 95 2.601 1.128 -6.110 1.00 0.00 C ATOM 83 CG LYS A 95 3.691 1.330 -7.173 1.00 0.00 C ATOM 84 CD LYS A 95 3.344 2.535 -8.060 1.00 0.00 C ATOM 85 CE LYS A 95 4.583 2.974 -8.847 1.00 0.00 C ATOM 86 NZ LYS A 95 5.582 3.610 -7.964 1.00 0.00 N ATOM 0 H LYS A 95 1.293 0.904 -3.924 1.00 0.00 H new ATOM 0 HA LYS A 95 4.131 0.598 -4.702 1.00 0.00 H new ATOM 0 HB2 LYS A 95 2.112 0.165 -6.258 1.00 0.00 H new ATOM 0 HB3 LYS A 95 1.833 1.895 -6.214 1.00 0.00 H new ATOM 0 HG2 LYS A 95 4.656 1.489 -6.691 1.00 0.00 H new ATOM 0 HG3 LYS A 95 3.784 0.433 -7.785 1.00 0.00 H new ATOM 0 HD2 LYS A 95 2.540 2.273 -8.747 1.00 0.00 H new ATOM 0 HD3 LYS A 95 2.982 3.359 -7.445 1.00 0.00 H new ATOM 0 HE2 LYS A 95 5.028 2.110 -9.340 1.00 0.00 H new ATOM 0 HE3 LYS A 95 4.290 3.673 -9.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 6.310 4.075 -8.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 5.113 4.317 -7.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 6.026 2.886 -7.364 1.00 0.00 H new ATOM 100 N TYR A 96 3.462 2.972 -3.035 1.00 0.00 N ATOM 101 CA TYR A 96 3.797 4.299 -2.542 1.00 0.00 C ATOM 102 C TYR A 96 5.285 4.547 -2.777 1.00 0.00 C ATOM 103 O TYR A 96 6.131 3.951 -2.113 1.00 0.00 O ATOM 104 CB TYR A 96 3.440 4.376 -1.049 1.00 0.00 C ATOM 105 CG TYR A 96 2.931 5.732 -0.602 1.00 0.00 C ATOM 106 CD1 TYR A 96 3.700 6.889 -0.819 1.00 0.00 C ATOM 107 CD2 TYR A 96 1.689 5.832 0.052 1.00 0.00 C ATOM 108 CE1 TYR A 96 3.227 8.139 -0.383 1.00 0.00 C ATOM 109 CE2 TYR A 96 1.218 7.081 0.486 1.00 0.00 C ATOM 110 CZ TYR A 96 1.988 8.235 0.268 1.00 0.00 C ATOM 111 OH TYR A 96 1.535 9.449 0.691 1.00 0.00 O ATOM 0 H TYR A 96 3.127 2.333 -2.314 1.00 0.00 H new ATOM 0 HA TYR A 96 3.233 5.069 -3.069 1.00 0.00 H new ATOM 0 HB2 TYR A 96 2.681 3.625 -0.829 1.00 0.00 H new ATOM 0 HB3 TYR A 96 4.322 4.120 -0.462 1.00 0.00 H new ATOM 0 HD1 TYR A 96 4.654 6.817 -1.321 1.00 0.00 H new ATOM 0 HD2 TYR A 96 1.096 4.945 0.221 1.00 0.00 H new ATOM 0 HE1 TYR A 96 3.819 9.027 -0.550 1.00 0.00 H new ATOM 0 HE2 TYR A 96 0.264 7.154 0.987 1.00 0.00 H new ATOM 0 HH TYR A 96 0.661 9.340 1.121 1.00 0.00 H new ATOM 121 N SER A 97 5.595 5.418 -3.738 1.00 0.00 N ATOM 122 CA SER A 97 6.969 5.705 -4.112 1.00 0.00 C ATOM 123 C SER A 97 7.553 6.796 -3.216 1.00 0.00 C ATOM 124 O SER A 97 6.815 7.498 -2.528 1.00 0.00 O ATOM 125 CB SER A 97 7.011 6.136 -5.585 1.00 0.00 C ATOM 126 OG SER A 97 5.816 5.759 -6.242 1.00 0.00 O ATOM 0 H SER A 97 4.900 5.939 -4.273 1.00 0.00 H new ATOM 0 HA SER A 97 7.573 4.807 -3.982 1.00 0.00 H new ATOM 0 HB2 SER A 97 7.145 7.216 -5.651 1.00 0.00 H new ATOM 0 HB3 SER A 97 7.867 5.677 -6.081 1.00 0.00 H new ATOM 0 HG SER A 97 5.116 6.417 -6.050 1.00 0.00 H new ATOM 132 N TYR A 98 8.885 6.936 -3.243 1.00 0.00 N ATOM 133 CA TYR A 98 9.584 7.965 -2.482 1.00 0.00 C ATOM 134 C TYR A 98 11.033 8.067 -2.967 1.00 0.00 C ATOM 135 O TYR A 98 11.368 7.524 -4.020 1.00 0.00 O ATOM 136 CB TYR A 98 9.490 7.690 -0.964 1.00 0.00 C ATOM 137 CG TYR A 98 10.137 6.408 -0.445 1.00 0.00 C ATOM 138 CD1 TYR A 98 10.824 5.511 -1.293 1.00 0.00 C ATOM 139 CD2 TYR A 98 10.046 6.124 0.931 1.00 0.00 C ATOM 140 CE1 TYR A 98 11.412 4.352 -0.760 1.00 0.00 C ATOM 141 CE2 TYR A 98 10.632 4.963 1.456 1.00 0.00 C ATOM 142 CZ TYR A 98 11.314 4.078 0.613 1.00 0.00 C ATOM 143 OH TYR A 98 11.878 2.949 1.128 1.00 0.00 O ATOM 0 H TYR A 98 9.502 6.338 -3.793 1.00 0.00 H new ATOM 0 HA TYR A 98 9.105 8.929 -2.651 1.00 0.00 H new ATOM 0 HB2 TYR A 98 9.941 8.532 -0.440 1.00 0.00 H new ATOM 0 HB3 TYR A 98 8.435 7.671 -0.689 1.00 0.00 H new ATOM 0 HD1 TYR A 98 10.897 5.716 -2.351 1.00 0.00 H new ATOM 0 HD2 TYR A 98 9.522 6.804 1.586 1.00 0.00 H new ATOM 0 HE1 TYR A 98 11.941 3.670 -1.409 1.00 0.00 H new ATOM 0 HE2 TYR A 98 10.557 4.752 2.512 1.00 0.00 H new ATOM 0 HH TYR A 98 11.393 2.163 0.801 1.00 0.00 H new ATOM 153 N VAL A 99 11.884 8.766 -2.206 1.00 0.00 N ATOM 154 CA VAL A 99 13.287 8.944 -2.563 1.00 0.00 C ATOM 155 C VAL A 99 14.168 8.659 -1.347 1.00 0.00 C ATOM 156 O VAL A 99 14.667 9.585 -0.699 1.00 0.00 O ATOM 157 CB VAL A 99 13.512 10.372 -3.096 1.00 0.00 C ATOM 158 CG1 VAL A 99 13.078 10.446 -4.563 1.00 0.00 C ATOM 159 CG2 VAL A 99 12.703 11.386 -2.279 1.00 0.00 C ATOM 0 H VAL A 99 11.617 9.219 -1.332 1.00 0.00 H new ATOM 0 HA VAL A 99 13.559 8.242 -3.351 1.00 0.00 H new ATOM 0 HB VAL A 99 14.572 10.612 -3.009 1.00 0.00 H new ATOM 0 HG11 VAL A 99 13.238 11.457 -4.939 1.00 0.00 H new ATOM 0 HG12 VAL A 99 13.666 9.742 -5.152 1.00 0.00 H new ATOM 0 HG13 VAL A 99 12.021 10.192 -4.643 1.00 0.00 H new ATOM 0 HG21 VAL A 99 12.875 12.389 -2.670 1.00 0.00 H new ATOM 0 HG22 VAL A 99 11.642 11.146 -2.349 1.00 0.00 H new ATOM 0 HG23 VAL A 99 13.016 11.345 -1.236 1.00 0.00 H new ATOM 169 N ASP A 100 14.363 7.369 -1.040 1.00 0.00 N ATOM 170 CA ASP A 100 15.192 6.961 0.083 1.00 0.00 C ATOM 171 C ASP A 100 16.631 7.432 -0.146 1.00 0.00 C ATOM 172 O ASP A 100 17.043 7.649 -1.285 1.00 0.00 O ATOM 173 CB ASP A 100 15.120 5.440 0.252 1.00 0.00 C ATOM 174 CG ASP A 100 15.973 4.978 1.427 1.00 0.00 C ATOM 175 OD1 ASP A 100 15.429 4.957 2.550 1.00 0.00 O ATOM 176 OD2 ASP A 100 17.156 4.656 1.181 1.00 0.00 O ATOM 0 H ASP A 100 13.953 6.594 -1.561 1.00 0.00 H new ATOM 0 HA ASP A 100 14.827 7.419 1.002 1.00 0.00 H new ATOM 0 HB2 ASP A 100 14.085 5.137 0.409 1.00 0.00 H new ATOM 0 HB3 ASP A 100 15.460 4.953 -0.662 1.00 0.00 H new ATOM 181 N GLU A 101 17.384 7.601 0.943 1.00 0.00 N ATOM 182 CA GLU A 101 18.753 8.097 0.880 1.00 0.00 C ATOM 183 C GLU A 101 19.631 7.204 -0.003 1.00 0.00 C ATOM 184 O GLU A 101 20.521 7.708 -0.686 1.00 0.00 O ATOM 185 CB GLU A 101 19.342 8.184 2.299 1.00 0.00 C ATOM 186 CG GLU A 101 18.359 8.871 3.267 1.00 0.00 C ATOM 187 CD GLU A 101 17.771 10.144 2.668 1.00 0.00 C ATOM 188 OE1 GLU A 101 18.552 10.908 2.058 1.00 0.00 O ATOM 189 OE2 GLU A 101 16.547 10.333 2.825 1.00 0.00 O ATOM 0 H GLU A 101 17.060 7.398 1.888 1.00 0.00 H new ATOM 0 HA GLU A 101 18.734 9.091 0.434 1.00 0.00 H new ATOM 0 HB2 GLU A 101 19.574 7.183 2.662 1.00 0.00 H new ATOM 0 HB3 GLU A 101 20.280 8.739 2.273 1.00 0.00 H new ATOM 0 HG2 GLU A 101 17.553 8.181 3.517 1.00 0.00 H new ATOM 0 HG3 GLU A 101 18.873 9.111 4.198 1.00 0.00 H new ATOM 196 N ASN A 102 19.390 5.884 0.017 1.00 0.00 N ATOM 197 CA ASN A 102 20.192 4.937 -0.757 1.00 0.00 C ATOM 198 C ASN A 102 19.308 4.113 -1.690 1.00 0.00 C ATOM 199 O ASN A 102 19.699 3.827 -2.819 1.00 0.00 O ATOM 200 CB ASN A 102 20.950 4.018 0.206 1.00 0.00 C ATOM 201 CG ASN A 102 21.892 4.817 1.103 1.00 0.00 C ATOM 202 OD1 ASN A 102 21.696 4.879 2.313 1.00 0.00 O ATOM 203 ND2 ASN A 102 22.915 5.429 0.507 1.00 0.00 N ATOM 0 H ASN A 102 18.644 5.452 0.563 1.00 0.00 H new ATOM 0 HA ASN A 102 20.903 5.490 -1.371 1.00 0.00 H new ATOM 0 HB2 ASN A 102 20.240 3.465 0.821 1.00 0.00 H new ATOM 0 HB3 ASN A 102 21.520 3.283 -0.362 1.00 0.00 H new ATOM 0 HD21 ASN A 102 23.574 5.977 1.060 1.00 0.00 H new ATOM 0 HD22 ASN A 102 23.039 5.350 -0.502 1.00 0.00 H new ATOM 210 N GLY A 103 18.123 3.722 -1.216 1.00 0.00 N ATOM 211 CA GLY A 103 17.207 2.908 -1.997 1.00 0.00 C ATOM 212 C GLY A 103 16.524 3.727 -3.094 1.00 0.00 C ATOM 213 O GLY A 103 16.023 3.154 -4.061 1.00 0.00 O ATOM 0 H GLY A 103 17.779 3.962 -0.286 1.00 0.00 H new ATOM 0 HA2 GLY A 103 17.750 2.077 -2.447 1.00 0.00 H new ATOM 0 HA3 GLY A 103 16.452 2.477 -1.340 1.00 0.00 H new ATOM 217 N GLU A 104 16.495 5.062 -2.943 1.00 0.00 N ATOM 218 CA GLU A 104 15.843 5.946 -3.900 1.00 0.00 C ATOM 219 C GLU A 104 14.388 5.496 -4.097 1.00 0.00 C ATOM 220 O GLU A 104 13.611 5.492 -3.139 1.00 0.00 O ATOM 221 CB GLU A 104 16.626 5.960 -5.224 1.00 0.00 C ATOM 222 CG GLU A 104 18.046 6.476 -4.981 1.00 0.00 C ATOM 223 CD GLU A 104 18.789 6.653 -6.299 1.00 0.00 C ATOM 224 OE1 GLU A 104 18.952 5.630 -7.001 1.00 0.00 O ATOM 225 OE2 GLU A 104 19.180 7.806 -6.582 1.00 0.00 O ATOM 0 H GLU A 104 16.923 5.548 -2.155 1.00 0.00 H new ATOM 0 HA GLU A 104 15.833 6.967 -3.519 1.00 0.00 H new ATOM 0 HB2 GLU A 104 16.661 4.956 -5.647 1.00 0.00 H new ATOM 0 HB3 GLU A 104 16.118 6.594 -5.951 1.00 0.00 H new ATOM 0 HG2 GLU A 104 18.006 7.427 -4.450 1.00 0.00 H new ATOM 0 HG3 GLU A 104 18.588 5.777 -4.344 1.00 0.00 H new ATOM 232 N THR A 105 14.019 5.118 -5.328 1.00 0.00 N ATOM 233 CA THR A 105 12.664 4.680 -5.631 1.00 0.00 C ATOM 234 C THR A 105 12.495 3.204 -5.253 1.00 0.00 C ATOM 235 O THR A 105 12.194 2.368 -6.103 1.00 0.00 O ATOM 236 CB THR A 105 12.386 4.912 -7.125 1.00 0.00 C ATOM 237 OG1 THR A 105 12.901 6.169 -7.509 1.00 0.00 O ATOM 238 CG2 THR A 105 10.876 4.888 -7.382 1.00 0.00 C ATOM 0 H THR A 105 14.650 5.109 -6.130 1.00 0.00 H new ATOM 0 HA THR A 105 11.944 5.255 -5.049 1.00 0.00 H new ATOM 0 HB THR A 105 12.865 4.123 -7.705 1.00 0.00 H new ATOM 0 HG1 THR A 105 12.726 6.317 -8.462 1.00 0.00 H new ATOM 0 HG21 THR A 105 10.685 5.053 -8.442 1.00 0.00 H new ATOM 0 HG22 THR A 105 10.472 3.920 -7.087 1.00 0.00 H new ATOM 0 HG23 THR A 105 10.395 5.674 -6.800 1.00 0.00 H new ATOM 246 N LYS A 106 12.683 2.892 -3.964 1.00 0.00 N ATOM 247 CA LYS A 106 12.535 1.529 -3.464 1.00 0.00 C ATOM 248 C LYS A 106 11.105 1.305 -2.951 1.00 0.00 C ATOM 249 O LYS A 106 10.777 0.200 -2.535 1.00 0.00 O ATOM 250 CB LYS A 106 13.553 1.293 -2.339 1.00 0.00 C ATOM 251 CG LYS A 106 13.854 -0.208 -2.197 1.00 0.00 C ATOM 252 CD LYS A 106 15.268 -0.521 -2.716 1.00 0.00 C ATOM 253 CE LYS A 106 15.365 -0.263 -4.228 1.00 0.00 C ATOM 254 NZ LYS A 106 14.523 -1.204 -4.989 1.00 0.00 N ATOM 0 H LYS A 106 12.939 3.573 -3.249 1.00 0.00 H new ATOM 0 HA LYS A 106 12.721 0.821 -4.272 1.00 0.00 H new ATOM 0 HB2 LYS A 106 14.473 1.837 -2.552 1.00 0.00 H new ATOM 0 HB3 LYS A 106 13.163 1.683 -1.399 1.00 0.00 H new ATOM 0 HG2 LYS A 106 13.769 -0.506 -1.152 1.00 0.00 H new ATOM 0 HG3 LYS A 106 13.118 -0.788 -2.754 1.00 0.00 H new ATOM 0 HD2 LYS A 106 15.998 0.095 -2.190 1.00 0.00 H new ATOM 0 HD3 LYS A 106 15.516 -1.561 -2.503 1.00 0.00 H new ATOM 0 HE2 LYS A 106 15.057 0.760 -4.445 1.00 0.00 H new ATOM 0 HE3 LYS A 106 16.402 -0.359 -4.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 15.101 -1.684 -5.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 14.119 -1.910 -4.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 13.754 -0.682 -5.456 1.00 0.00 H new ATOM 268 N THR A 107 10.278 2.371 -2.984 1.00 0.00 N ATOM 269 CA THR A 107 8.887 2.355 -2.516 1.00 0.00 C ATOM 270 C THR A 107 8.814 2.024 -1.019 1.00 0.00 C ATOM 271 O THR A 107 9.794 1.586 -0.416 1.00 0.00 O ATOM 272 CB THR A 107 8.017 1.392 -3.355 1.00 0.00 C ATOM 273 OG1 THR A 107 8.225 0.057 -2.956 1.00 0.00 O ATOM 274 CG2 THR A 107 8.347 1.541 -4.843 1.00 0.00 C ATOM 0 H THR A 107 10.569 3.280 -3.344 1.00 0.00 H new ATOM 0 HA THR A 107 8.479 3.356 -2.653 1.00 0.00 H new ATOM 0 HB THR A 107 6.971 1.649 -3.191 1.00 0.00 H new ATOM 0 HG1 THR A 107 9.167 -0.071 -2.719 1.00 0.00 H new ATOM 0 HG21 THR A 107 7.727 0.857 -5.423 1.00 0.00 H new ATOM 0 HG22 THR A 107 8.150 2.566 -5.159 1.00 0.00 H new ATOM 0 HG23 THR A 107 9.399 1.306 -5.008 1.00 0.00 H new ATOM 282 N TRP A 108 7.640 2.250 -0.422 1.00 0.00 N ATOM 283 CA TRP A 108 7.434 2.000 0.994 1.00 0.00 C ATOM 284 C TRP A 108 7.397 0.495 1.243 1.00 0.00 C ATOM 285 O TRP A 108 6.808 -0.251 0.463 1.00 0.00 O ATOM 286 CB TRP A 108 6.119 2.648 1.450 1.00 0.00 C ATOM 287 CG TRP A 108 6.097 4.153 1.457 1.00 0.00 C ATOM 288 CD1 TRP A 108 6.929 4.969 0.781 1.00 0.00 C ATOM 289 CD2 TRP A 108 5.182 5.046 2.166 1.00 0.00 C ATOM 290 NE1 TRP A 108 6.615 6.287 1.001 1.00 0.00 N ATOM 291 CE2 TRP A 108 5.536 6.398 1.856 1.00 0.00 C ATOM 292 CE3 TRP A 108 4.084 4.860 3.040 1.00 0.00 C ATOM 293 CZ2 TRP A 108 4.844 7.494 2.377 1.00 0.00 C ATOM 294 CZ3 TRP A 108 3.385 5.966 3.571 1.00 0.00 C ATOM 295 CH2 TRP A 108 3.765 7.278 3.239 1.00 0.00 C ATOM 0 H TRP A 108 6.817 2.608 -0.907 1.00 0.00 H new ATOM 0 HA TRP A 108 8.254 2.435 1.565 1.00 0.00 H new ATOM 0 HB2 TRP A 108 5.318 2.295 0.801 1.00 0.00 H new ATOM 0 HB3 TRP A 108 5.892 2.296 2.456 1.00 0.00 H new ATOM 0 HD1 TRP A 108 7.737 4.631 0.149 1.00 0.00 H new ATOM 0 HE1 TRP A 108 7.111 7.077 0.589 1.00 0.00 H new ATOM 0 HE3 TRP A 108 3.777 3.859 3.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 5.140 8.499 2.116 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 2.551 5.803 4.238 1.00 0.00 H new ATOM 0 HH2 TRP A 108 3.224 8.118 3.649 1.00 0.00 H new ATOM 306 N THR A 109 8.025 0.055 2.337 1.00 0.00 N ATOM 307 CA THR A 109 8.057 -1.355 2.696 1.00 0.00 C ATOM 308 C THR A 109 6.648 -1.816 3.071 1.00 0.00 C ATOM 309 O THR A 109 6.227 -2.907 2.693 1.00 0.00 O ATOM 310 CB THR A 109 9.036 -1.561 3.861 1.00 0.00 C ATOM 311 OG1 THR A 109 10.323 -1.120 3.478 1.00 0.00 O ATOM 312 CG2 THR A 109 9.105 -3.044 4.233 1.00 0.00 C ATOM 0 H THR A 109 8.519 0.664 2.989 1.00 0.00 H new ATOM 0 HA THR A 109 8.399 -1.951 1.850 1.00 0.00 H new ATOM 0 HB THR A 109 8.688 -0.989 4.721 1.00 0.00 H new ATOM 0 HG1 THR A 109 10.948 -1.250 4.222 1.00 0.00 H new ATOM 0 HG21 THR A 109 9.802 -3.180 5.060 1.00 0.00 H new ATOM 0 HG22 THR A 109 8.116 -3.391 4.532 1.00 0.00 H new ATOM 0 HG23 THR A 109 9.447 -3.619 3.373 1.00 0.00 H new ATOM 320 N GLY A 110 5.921 -0.973 3.815 1.00 0.00 N ATOM 321 CA GLY A 110 4.567 -1.283 4.230 1.00 0.00 C ATOM 322 C GLY A 110 4.099 -0.266 5.264 1.00 0.00 C ATOM 323 O GLY A 110 3.340 0.645 4.943 1.00 0.00 O ATOM 0 H GLY A 110 6.260 -0.067 4.139 1.00 0.00 H new ATOM 0 HA2 GLY A 110 3.901 -1.271 3.367 1.00 0.00 H new ATOM 0 HA3 GLY A 110 4.527 -2.288 4.650 1.00 0.00 H new ATOM 327 N GLN A 111 4.558 -0.429 6.511 1.00 0.00 N ATOM 328 CA GLN A 111 4.195 0.463 7.598 1.00 0.00 C ATOM 329 C GLN A 111 5.277 0.401 8.675 1.00 0.00 C ATOM 330 O GLN A 111 5.871 -0.653 8.894 1.00 0.00 O ATOM 331 CB GLN A 111 2.832 0.041 8.162 1.00 0.00 C ATOM 332 CG GLN A 111 2.372 1.037 9.232 1.00 0.00 C ATOM 333 CD GLN A 111 0.947 0.733 9.682 1.00 0.00 C ATOM 334 OE1 GLN A 111 0.034 1.510 9.423 1.00 0.00 O ATOM 335 NE2 GLN A 111 0.761 -0.402 10.357 1.00 0.00 N ATOM 0 H GLN A 111 5.188 -1.182 6.785 1.00 0.00 H new ATOM 0 HA GLN A 111 4.118 1.490 7.240 1.00 0.00 H new ATOM 0 HB2 GLN A 111 2.097 -0.007 7.359 1.00 0.00 H new ATOM 0 HB3 GLN A 111 2.901 -0.959 8.591 1.00 0.00 H new ATOM 0 HG2 GLN A 111 3.045 0.994 10.088 1.00 0.00 H new ATOM 0 HG3 GLN A 111 2.424 2.051 8.837 1.00 0.00 H new ATOM 0 HE21 GLN A 111 1.552 -1.017 10.549 1.00 0.00 H new ATOM 0 HE22 GLN A 111 -0.172 -0.655 10.682 1.00 0.00 H new ATOM 344 N GLY A 112 5.532 1.531 9.344 1.00 0.00 N ATOM 345 CA GLY A 112 6.537 1.591 10.390 1.00 0.00 C ATOM 346 C GLY A 112 6.545 2.972 11.037 1.00 0.00 C ATOM 347 O GLY A 112 6.228 3.107 12.217 1.00 0.00 O ATOM 0 H GLY A 112 5.050 2.414 9.173 1.00 0.00 H new ATOM 0 HA2 GLY A 112 6.334 0.830 11.143 1.00 0.00 H new ATOM 0 HA3 GLY A 112 7.520 1.372 9.973 1.00 0.00 H new ATOM 351 N ARG A 113 6.915 3.998 10.260 1.00 0.00 N ATOM 352 CA ARG A 113 6.982 5.364 10.760 1.00 0.00 C ATOM 353 C ARG A 113 7.060 6.333 9.577 1.00 0.00 C ATOM 354 O ARG A 113 6.772 5.947 8.444 1.00 0.00 O ATOM 355 CB ARG A 113 8.208 5.501 11.685 1.00 0.00 C ATOM 356 CG ARG A 113 7.777 6.076 13.037 1.00 0.00 C ATOM 357 CD ARG A 113 8.987 6.155 13.972 1.00 0.00 C ATOM 358 NE ARG A 113 8.573 6.474 15.349 1.00 0.00 N ATOM 359 CZ ARG A 113 8.261 7.717 15.761 1.00 0.00 C ATOM 360 NH1 ARG A 113 8.310 8.749 14.906 1.00 0.00 N ATOM 361 NH2 ARG A 113 7.899 7.924 17.033 1.00 0.00 N ATOM 0 H ARG A 113 7.173 3.900 9.278 1.00 0.00 H new ATOM 0 HA ARG A 113 6.089 5.606 11.336 1.00 0.00 H new ATOM 0 HB2 ARG A 113 8.678 4.528 11.827 1.00 0.00 H new ATOM 0 HB3 ARG A 113 8.952 6.151 11.224 1.00 0.00 H new ATOM 0 HG2 ARG A 113 7.345 7.067 12.901 1.00 0.00 H new ATOM 0 HG3 ARG A 113 7.003 5.449 13.480 1.00 0.00 H new ATOM 0 HD2 ARG A 113 9.522 5.205 13.961 1.00 0.00 H new ATOM 0 HD3 ARG A 113 9.680 6.916 13.612 1.00 0.00 H new ATOM 0 HE ARG A 113 8.520 5.713 16.026 1.00 0.00 H new ATOM 0 HH11 ARG A 113 8.585 8.595 13.936 1.00 0.00 H new ATOM 0 HH12 ARG A 113 8.072 9.688 15.226 1.00 0.00 H new ATOM 0 HH21 ARG A 113 7.860 7.141 17.686 1.00 0.00 H new ATOM 0 HH22 ARG A 113 7.662 8.864 17.349 1.00 0.00 H new ATOM 375 N THR A 114 7.452 7.591 9.846 1.00 0.00 N ATOM 376 CA THR A 114 7.578 8.614 8.812 1.00 0.00 C ATOM 377 C THR A 114 9.023 9.145 8.799 1.00 0.00 C ATOM 378 O THR A 114 9.303 10.190 9.396 1.00 0.00 O ATOM 379 CB THR A 114 6.575 9.743 9.104 1.00 0.00 C ATOM 380 OG1 THR A 114 5.299 9.190 9.345 1.00 0.00 O ATOM 381 CG2 THR A 114 6.488 10.690 7.905 1.00 0.00 C ATOM 0 H THR A 114 7.687 7.918 10.783 1.00 0.00 H new ATOM 0 HA THR A 114 7.357 8.196 7.830 1.00 0.00 H new ATOM 0 HB THR A 114 6.912 10.297 9.980 1.00 0.00 H new ATOM 0 HG1 THR A 114 4.661 9.910 9.533 1.00 0.00 H new ATOM 0 HG21 THR A 114 5.775 11.486 8.121 1.00 0.00 H new ATOM 0 HG22 THR A 114 7.469 11.124 7.712 1.00 0.00 H new ATOM 0 HG23 THR A 114 6.157 10.136 7.027 1.00 0.00 H new ATOM 389 N PRO A 115 9.950 8.421 8.130 1.00 0.00 N ATOM 390 CA PRO A 115 11.351 8.797 8.069 1.00 0.00 C ATOM 391 C PRO A 115 11.553 10.113 7.307 1.00 0.00 C ATOM 392 O PRO A 115 10.604 10.691 6.773 1.00 0.00 O ATOM 393 CB PRO A 115 12.067 7.636 7.368 1.00 0.00 C ATOM 394 CG PRO A 115 10.986 6.648 6.919 1.00 0.00 C ATOM 395 CD PRO A 115 9.650 7.192 7.422 1.00 0.00 C ATOM 0 HA PRO A 115 11.752 8.970 9.068 1.00 0.00 H new ATOM 0 HB2 PRO A 115 12.639 7.996 6.513 1.00 0.00 H new ATOM 0 HB3 PRO A 115 12.773 7.154 8.044 1.00 0.00 H new ATOM 0 HG2 PRO A 115 10.979 6.551 5.833 1.00 0.00 H new ATOM 0 HG3 PRO A 115 11.177 5.655 7.327 1.00 0.00 H new ATOM 0 HD2 PRO A 115 8.969 7.378 6.592 1.00 0.00 H new ATOM 0 HD3 PRO A 115 9.161 6.474 8.080 1.00 0.00 H new ATOM 403 N ALA A 116 12.810 10.578 7.269 1.00 0.00 N ATOM 404 CA ALA A 116 13.172 11.823 6.603 1.00 0.00 C ATOM 405 C ALA A 116 12.999 11.713 5.085 1.00 0.00 C ATOM 406 O ALA A 116 12.957 12.728 4.402 1.00 0.00 O ATOM 407 CB ALA A 116 14.621 12.168 6.948 1.00 0.00 C ATOM 0 H ALA A 116 13.599 10.097 7.701 1.00 0.00 H new ATOM 0 HA ALA A 116 12.509 12.615 6.952 1.00 0.00 H new ATOM 0 HB1 ALA A 116 14.901 13.098 6.454 1.00 0.00 H new ATOM 0 HB2 ALA A 116 14.720 12.286 8.027 1.00 0.00 H new ATOM 0 HB3 ALA A 116 15.277 11.366 6.609 1.00 0.00 H new ATOM 413 N VAL A 117 12.901 10.485 4.559 1.00 0.00 N ATOM 414 CA VAL A 117 12.743 10.268 3.123 1.00 0.00 C ATOM 415 C VAL A 117 11.494 10.995 2.608 1.00 0.00 C ATOM 416 O VAL A 117 11.481 11.476 1.477 1.00 0.00 O ATOM 417 CB VAL A 117 12.673 8.757 2.827 1.00 0.00 C ATOM 418 CG1 VAL A 117 13.901 8.052 3.415 1.00 0.00 C ATOM 419 CG2 VAL A 117 11.404 8.151 3.429 1.00 0.00 C ATOM 0 H VAL A 117 12.929 9.628 5.111 1.00 0.00 H new ATOM 0 HA VAL A 117 13.606 10.679 2.600 1.00 0.00 H new ATOM 0 HB VAL A 117 12.654 8.618 1.746 1.00 0.00 H new ATOM 0 HG11 VAL A 117 13.844 6.985 3.202 1.00 0.00 H new ATOM 0 HG12 VAL A 117 14.806 8.464 2.968 1.00 0.00 H new ATOM 0 HG13 VAL A 117 13.927 8.206 4.494 1.00 0.00 H new ATOM 0 HG21 VAL A 117 11.371 7.084 3.210 1.00 0.00 H new ATOM 0 HG22 VAL A 117 11.406 8.300 4.509 1.00 0.00 H new ATOM 0 HG23 VAL A 117 10.529 8.637 2.998 1.00 0.00 H new ATOM 429 N ILE A 118 10.449 11.083 3.445 1.00 0.00 N ATOM 430 CA ILE A 118 9.220 11.775 3.079 1.00 0.00 C ATOM 431 C ILE A 118 9.413 13.279 3.271 1.00 0.00 C ATOM 432 O ILE A 118 8.963 14.074 2.449 1.00 0.00 O ATOM 433 CB ILE A 118 8.061 11.246 3.943 1.00 0.00 C ATOM 434 CG1 ILE A 118 7.708 9.816 3.504 1.00 0.00 C ATOM 435 CG2 ILE A 118 6.831 12.148 3.774 1.00 0.00 C ATOM 436 CD1 ILE A 118 6.972 9.086 4.628 1.00 0.00 C ATOM 0 H ILE A 118 10.438 10.679 4.382 1.00 0.00 H new ATOM 0 HA ILE A 118 8.978 11.590 2.032 1.00 0.00 H new ATOM 0 HB ILE A 118 8.365 11.245 4.990 1.00 0.00 H new ATOM 0 HG12 ILE A 118 7.085 9.845 2.610 1.00 0.00 H new ATOM 0 HG13 ILE A 118 8.616 9.274 3.242 1.00 0.00 H new ATOM 0 HG21 ILE A 118 6.014 11.768 4.388 1.00 0.00 H new ATOM 0 HG22 ILE A 118 7.078 13.163 4.086 1.00 0.00 H new ATOM 0 HG23 ILE A 118 6.526 12.155 2.728 1.00 0.00 H new ATOM 0 HD11 ILE A 118 6.727 8.074 4.305 1.00 0.00 H new ATOM 0 HD12 ILE A 118 7.609 9.041 5.511 1.00 0.00 H new ATOM 0 HD13 ILE A 118 6.054 9.622 4.870 1.00 0.00 H new ATOM 448 N LYS A 119 10.089 13.660 4.362 1.00 0.00 N ATOM 449 CA LYS A 119 10.347 15.062 4.671 1.00 0.00 C ATOM 450 C LYS A 119 11.190 15.695 3.562 1.00 0.00 C ATOM 451 O LYS A 119 11.068 16.888 3.288 1.00 0.00 O ATOM 452 CB LYS A 119 11.062 15.163 6.024 1.00 0.00 C ATOM 453 CG LYS A 119 10.261 14.406 7.093 1.00 0.00 C ATOM 454 CD LYS A 119 10.876 14.645 8.474 1.00 0.00 C ATOM 455 CE LYS A 119 10.669 13.408 9.356 1.00 0.00 C ATOM 456 NZ LYS A 119 9.253 12.998 9.387 1.00 0.00 N ATOM 0 H LYS A 119 10.468 13.007 5.048 1.00 0.00 H new ATOM 0 HA LYS A 119 9.403 15.603 4.732 1.00 0.00 H new ATOM 0 HB2 LYS A 119 12.067 14.747 5.947 1.00 0.00 H new ATOM 0 HB3 LYS A 119 11.171 16.209 6.311 1.00 0.00 H new ATOM 0 HG2 LYS A 119 9.223 14.739 7.085 1.00 0.00 H new ATOM 0 HG3 LYS A 119 10.255 13.340 6.868 1.00 0.00 H new ATOM 0 HD2 LYS A 119 11.940 14.859 8.376 1.00 0.00 H new ATOM 0 HD3 LYS A 119 10.417 15.517 8.941 1.00 0.00 H new ATOM 0 HE2 LYS A 119 11.279 12.586 8.981 1.00 0.00 H new ATOM 0 HE3 LYS A 119 11.010 13.621 10.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 8.851 13.207 10.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 8.724 13.520 8.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 9.183 11.977 9.201 1.00 0.00 H new ATOM 470 N LYS A 120 12.044 14.885 2.921 1.00 0.00 N ATOM 471 CA LYS A 120 12.886 15.342 1.831 1.00 0.00 C ATOM 472 C LYS A 120 12.021 15.995 0.753 1.00 0.00 C ATOM 473 O LYS A 120 12.288 17.119 0.335 1.00 0.00 O ATOM 474 CB LYS A 120 13.657 14.141 1.271 1.00 0.00 C ATOM 475 CG LYS A 120 14.760 14.615 0.316 1.00 0.00 C ATOM 476 CD LYS A 120 15.392 13.406 -0.393 1.00 0.00 C ATOM 477 CE LYS A 120 16.260 12.612 0.589 1.00 0.00 C ATOM 478 NZ LYS A 120 16.797 11.392 -0.042 1.00 0.00 N ATOM 0 H LYS A 120 12.163 13.898 3.151 1.00 0.00 H new ATOM 0 HA LYS A 120 13.599 16.086 2.185 1.00 0.00 H new ATOM 0 HB2 LYS A 120 14.095 13.568 2.088 1.00 0.00 H new ATOM 0 HB3 LYS A 120 12.973 13.474 0.746 1.00 0.00 H new ATOM 0 HG2 LYS A 120 14.345 15.303 -0.420 1.00 0.00 H new ATOM 0 HG3 LYS A 120 15.523 15.162 0.870 1.00 0.00 H new ATOM 0 HD2 LYS A 120 14.611 12.764 -0.800 1.00 0.00 H new ATOM 0 HD3 LYS A 120 15.997 13.744 -1.234 1.00 0.00 H new ATOM 0 HE2 LYS A 120 17.082 13.236 0.939 1.00 0.00 H new ATOM 0 HE3 LYS A 120 15.670 12.342 1.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 17.603 11.040 0.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 16.055 10.664 -0.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 17.112 11.611 -1.009 1.00 0.00 H new ATOM 492 N ALA A 121 10.977 15.285 0.308 1.00 0.00 N ATOM 493 CA ALA A 121 10.072 15.795 -0.713 1.00 0.00 C ATOM 494 C ALA A 121 8.869 16.470 -0.055 1.00 0.00 C ATOM 495 O ALA A 121 7.726 16.191 -0.413 1.00 0.00 O ATOM 496 CB ALA A 121 9.623 14.639 -1.604 1.00 0.00 C ATOM 0 H ALA A 121 10.743 14.351 0.645 1.00 0.00 H new ATOM 0 HA ALA A 121 10.585 16.537 -1.324 1.00 0.00 H new ATOM 0 HB1 ALA A 121 8.945 15.013 -2.371 1.00 0.00 H new ATOM 0 HB2 ALA A 121 10.493 14.186 -2.079 1.00 0.00 H new ATOM 0 HB3 ALA A 121 9.110 13.892 -0.999 1.00 0.00 H new ATOM 502 N MET A 122 9.131 17.361 0.908 1.00 0.00 N ATOM 503 CA MET A 122 8.074 18.078 1.606 1.00 0.00 C ATOM 504 C MET A 122 8.630 19.380 2.178 1.00 0.00 C ATOM 505 O MET A 122 8.194 20.463 1.794 1.00 0.00 O ATOM 506 CB MET A 122 7.507 17.184 2.716 1.00 0.00 C ATOM 507 CG MET A 122 6.420 17.933 3.491 1.00 0.00 C ATOM 508 SD MET A 122 5.536 16.898 4.685 1.00 0.00 S ATOM 509 CE MET A 122 4.446 18.155 5.398 1.00 0.00 C ATOM 0 H MET A 122 10.073 17.599 1.218 1.00 0.00 H new ATOM 0 HA MET A 122 7.269 18.327 0.915 1.00 0.00 H new ATOM 0 HB2 MET A 122 7.094 16.272 2.284 1.00 0.00 H new ATOM 0 HB3 MET A 122 8.305 16.882 3.394 1.00 0.00 H new ATOM 0 HG2 MET A 122 6.874 18.773 4.017 1.00 0.00 H new ATOM 0 HG3 MET A 122 5.703 18.350 2.784 1.00 0.00 H new ATOM 0 HE1 MET A 122 3.817 17.700 6.163 1.00 0.00 H new ATOM 0 HE2 MET A 122 5.047 18.946 5.846 1.00 0.00 H new ATOM 0 HE3 MET A 122 3.816 18.577 4.615 1.00 0.00 H new ATOM 519 N ASP A 123 9.589 19.263 3.099 1.00 0.00 N ATOM 520 CA ASP A 123 10.187 20.413 3.754 1.00 0.00 C ATOM 521 C ASP A 123 11.385 20.921 2.954 1.00 0.00 C ATOM 522 O ASP A 123 11.474 22.112 2.661 1.00 0.00 O ATOM 523 CB ASP A 123 10.617 20.011 5.170 1.00 0.00 C ATOM 524 CG ASP A 123 9.440 19.447 5.960 1.00 0.00 C ATOM 525 OD1 ASP A 123 8.694 20.269 6.533 1.00 0.00 O ATOM 526 OD2 ASP A 123 9.311 18.201 5.976 1.00 0.00 O ATOM 0 H ASP A 123 9.968 18.367 3.407 1.00 0.00 H new ATOM 0 HA ASP A 123 9.457 21.220 3.811 1.00 0.00 H new ATOM 0 HB2 ASP A 123 11.412 19.268 5.115 1.00 0.00 H new ATOM 0 HB3 ASP A 123 11.026 20.878 5.689 1.00 0.00 H new ATOM 531 N GLU A 124 12.315 20.018 2.612 1.00 0.00 N ATOM 532 CA GLU A 124 13.527 20.388 1.892 1.00 0.00 C ATOM 533 C GLU A 124 13.203 20.746 0.436 1.00 0.00 C ATOM 534 O GLU A 124 13.115 21.923 0.094 1.00 0.00 O ATOM 535 CB GLU A 124 14.534 19.229 1.960 1.00 0.00 C ATOM 536 CG GLU A 124 15.006 19.022 3.405 1.00 0.00 C ATOM 537 CD GLU A 124 15.859 20.193 3.879 1.00 0.00 C ATOM 538 OE1 GLU A 124 16.921 20.409 3.255 1.00 0.00 O ATOM 539 OE2 GLU A 124 15.434 20.849 4.854 1.00 0.00 O ATOM 0 H GLU A 124 12.244 19.023 2.827 1.00 0.00 H new ATOM 0 HA GLU A 124 13.968 21.269 2.359 1.00 0.00 H new ATOM 0 HB2 GLU A 124 14.073 18.315 1.586 1.00 0.00 H new ATOM 0 HB3 GLU A 124 15.388 19.442 1.317 1.00 0.00 H new ATOM 0 HG2 GLU A 124 14.142 18.909 4.060 1.00 0.00 H new ATOM 0 HG3 GLU A 124 15.581 18.098 3.474 1.00 0.00 H new ATOM 546 N GLN A 125 13.035 19.730 -0.419 1.00 0.00 N ATOM 547 CA GLN A 125 12.754 19.947 -1.831 1.00 0.00 C ATOM 548 C GLN A 125 11.296 20.362 -2.010 1.00 0.00 C ATOM 549 O GLN A 125 11.008 21.346 -2.692 1.00 0.00 O ATOM 550 CB GLN A 125 13.063 18.658 -2.608 1.00 0.00 C ATOM 551 CG GLN A 125 12.708 18.819 -4.093 1.00 0.00 C ATOM 552 CD GLN A 125 13.542 19.913 -4.753 1.00 0.00 C ATOM 553 OE1 GLN A 125 14.619 19.643 -5.275 1.00 0.00 O ATOM 554 NE2 GLN A 125 13.042 21.149 -4.732 1.00 0.00 N ATOM 0 H GLN A 125 13.090 18.748 -0.150 1.00 0.00 H new ATOM 0 HA GLN A 125 13.382 20.749 -2.219 1.00 0.00 H new ATOM 0 HB2 GLN A 125 14.120 18.411 -2.507 1.00 0.00 H new ATOM 0 HB3 GLN A 125 12.500 17.828 -2.183 1.00 0.00 H new ATOM 0 HG2 GLN A 125 12.870 17.874 -4.611 1.00 0.00 H new ATOM 0 HG3 GLN A 125 11.649 19.058 -4.191 1.00 0.00 H new ATOM 0 HE21 GLN A 125 12.142 21.328 -4.286 1.00 0.00 H new ATOM 0 HE22 GLN A 125 13.560 21.916 -5.162 1.00 0.00 H new ATOM 563 N GLY A 126 10.378 19.606 -1.403 1.00 0.00 N ATOM 564 CA GLY A 126 8.960 19.887 -1.495 1.00 0.00 C ATOM 565 C GLY A 126 8.417 19.423 -2.839 1.00 0.00 C ATOM 566 O GLY A 126 7.916 18.308 -2.952 1.00 0.00 O ATOM 0 H GLY A 126 10.604 18.787 -0.838 1.00 0.00 H new ATOM 0 HA2 GLY A 126 8.429 19.384 -0.687 1.00 0.00 H new ATOM 0 HA3 GLY A 126 8.785 20.956 -1.374 1.00 0.00 H new ATOM 570 N LYS A 127 8.522 20.294 -3.850 1.00 0.00 N ATOM 571 CA LYS A 127 8.018 20.028 -5.196 1.00 0.00 C ATOM 572 C LYS A 127 6.527 19.646 -5.133 1.00 0.00 C ATOM 573 O LYS A 127 5.670 20.526 -5.125 1.00 0.00 O ATOM 574 CB LYS A 127 8.872 18.941 -5.876 1.00 0.00 C ATOM 575 CG LYS A 127 8.465 18.810 -7.351 1.00 0.00 C ATOM 576 CD LYS A 127 8.965 17.478 -7.912 1.00 0.00 C ATOM 577 CE LYS A 127 8.584 17.375 -9.395 1.00 0.00 C ATOM 578 NZ LYS A 127 8.799 16.010 -9.905 1.00 0.00 N ATOM 0 H LYS A 127 8.963 21.209 -3.753 1.00 0.00 H new ATOM 0 HA LYS A 127 8.098 20.929 -5.804 1.00 0.00 H new ATOM 0 HB2 LYS A 127 9.929 19.196 -5.802 1.00 0.00 H new ATOM 0 HB3 LYS A 127 8.738 17.987 -5.366 1.00 0.00 H new ATOM 0 HG2 LYS A 127 7.381 18.870 -7.445 1.00 0.00 H new ATOM 0 HG3 LYS A 127 8.881 19.636 -7.927 1.00 0.00 H new ATOM 0 HD2 LYS A 127 10.046 17.405 -7.797 1.00 0.00 H new ATOM 0 HD3 LYS A 127 8.529 16.649 -7.355 1.00 0.00 H new ATOM 0 HE2 LYS A 127 7.539 17.655 -9.525 1.00 0.00 H new ATOM 0 HE3 LYS A 127 9.177 18.081 -9.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 127 8.849 16.031 -10.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 127 9.690 15.633 -9.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 127 8.010 15.401 -9.609 1.00 0.00 H new ATOM 592 N SER A 128 6.224 18.340 -5.090 1.00 0.00 N ATOM 593 CA SER A 128 4.856 17.855 -5.021 1.00 0.00 C ATOM 594 C SER A 128 4.860 16.392 -4.584 1.00 0.00 C ATOM 595 O SER A 128 5.921 15.770 -4.501 1.00 0.00 O ATOM 596 CB SER A 128 4.180 18.008 -6.388 1.00 0.00 C ATOM 597 OG SER A 128 2.811 17.683 -6.274 1.00 0.00 O ATOM 0 H SER A 128 6.925 17.600 -5.103 1.00 0.00 H new ATOM 0 HA SER A 128 4.295 18.440 -4.292 1.00 0.00 H new ATOM 0 HB2 SER A 128 4.293 19.030 -6.750 1.00 0.00 H new ATOM 0 HB3 SER A 128 4.660 17.356 -7.118 1.00 0.00 H new ATOM 0 HG SER A 128 2.434 17.538 -7.167 1.00 0.00 H new ATOM 603 N LEU A 129 3.671 15.847 -4.308 1.00 0.00 N ATOM 604 CA LEU A 129 3.527 14.462 -3.874 1.00 0.00 C ATOM 605 C LEU A 129 3.229 13.546 -5.067 1.00 0.00 C ATOM 606 O LEU A 129 3.039 12.346 -4.884 1.00 0.00 O ATOM 607 CB LEU A 129 2.407 14.373 -2.826 1.00 0.00 C ATOM 608 CG LEU A 129 1.072 14.863 -3.420 1.00 0.00 C ATOM 609 CD1 LEU A 129 -0.015 13.815 -3.171 1.00 0.00 C ATOM 610 CD2 LEU A 129 0.667 16.183 -2.758 1.00 0.00 C ATOM 0 H LEU A 129 2.789 16.354 -4.380 1.00 0.00 H new ATOM 0 HA LEU A 129 4.463 14.128 -3.427 1.00 0.00 H new ATOM 0 HB2 LEU A 129 2.303 13.344 -2.483 1.00 0.00 H new ATOM 0 HB3 LEU A 129 2.667 14.975 -1.955 1.00 0.00 H new ATOM 0 HG LEU A 129 1.191 15.017 -4.493 1.00 0.00 H new ATOM 0 HD11 LEU A 129 -0.959 14.163 -3.591 1.00 0.00 H new ATOM 0 HD12 LEU A 129 0.270 12.876 -3.645 1.00 0.00 H new ATOM 0 HD13 LEU A 129 -0.131 13.659 -2.098 1.00 0.00 H new ATOM 0 HD21 LEU A 129 -0.277 16.527 -3.180 1.00 0.00 H new ATOM 0 HD22 LEU A 129 0.551 16.031 -1.685 1.00 0.00 H new ATOM 0 HD23 LEU A 129 1.439 16.932 -2.937 1.00 0.00 H new ATOM 622 N ASP A 130 3.187 14.109 -6.283 1.00 0.00 N ATOM 623 CA ASP A 130 2.907 13.334 -7.488 1.00 0.00 C ATOM 624 C ASP A 130 3.933 12.213 -7.642 1.00 0.00 C ATOM 625 O ASP A 130 3.567 11.061 -7.872 1.00 0.00 O ATOM 626 CB ASP A 130 2.941 14.259 -8.710 1.00 0.00 C ATOM 627 CG ASP A 130 1.884 15.352 -8.605 1.00 0.00 C ATOM 628 OD1 ASP A 130 0.696 14.986 -8.501 1.00 0.00 O ATOM 629 OD2 ASP A 130 2.289 16.536 -8.631 1.00 0.00 O ATOM 0 H ASP A 130 3.345 15.102 -6.452 1.00 0.00 H new ATOM 0 HA ASP A 130 1.917 12.886 -7.407 1.00 0.00 H new ATOM 0 HB2 ASP A 130 3.928 14.712 -8.799 1.00 0.00 H new ATOM 0 HB3 ASP A 130 2.775 13.675 -9.616 1.00 0.00 H new ATOM 634 N ASP A 131 5.219 12.560 -7.513 1.00 0.00 N ATOM 635 CA ASP A 131 6.311 11.602 -7.642 1.00 0.00 C ATOM 636 C ASP A 131 6.140 10.443 -6.656 1.00 0.00 C ATOM 637 O ASP A 131 6.565 9.325 -6.938 1.00 0.00 O ATOM 638 CB ASP A 131 7.640 12.318 -7.383 1.00 0.00 C ATOM 639 CG ASP A 131 7.861 13.450 -8.375 1.00 0.00 C ATOM 640 OD1 ASP A 131 7.207 14.502 -8.198 1.00 0.00 O ATOM 641 OD2 ASP A 131 8.683 13.254 -9.295 1.00 0.00 O ATOM 0 H ASP A 131 5.526 13.513 -7.317 1.00 0.00 H new ATOM 0 HA ASP A 131 6.303 11.191 -8.651 1.00 0.00 H new ATOM 0 HB2 ASP A 131 7.650 12.714 -6.368 1.00 0.00 H new ATOM 0 HB3 ASP A 131 8.460 11.604 -7.454 1.00 0.00 H new ATOM 646 N PHE A 132 5.531 10.718 -5.497 1.00 0.00 N ATOM 647 CA PHE A 132 5.346 9.714 -4.462 1.00 0.00 C ATOM 648 C PHE A 132 4.103 8.873 -4.749 1.00 0.00 C ATOM 649 O PHE A 132 4.202 7.659 -4.949 1.00 0.00 O ATOM 650 CB PHE A 132 5.222 10.405 -3.099 1.00 0.00 C ATOM 651 CG PHE A 132 6.553 10.695 -2.437 1.00 0.00 C ATOM 652 CD1 PHE A 132 7.549 11.410 -3.128 1.00 0.00 C ATOM 653 CD2 PHE A 132 6.795 10.249 -1.124 1.00 0.00 C ATOM 654 CE1 PHE A 132 8.782 11.671 -2.511 1.00 0.00 C ATOM 655 CE2 PHE A 132 8.027 10.515 -0.507 1.00 0.00 C ATOM 656 CZ PHE A 132 9.021 11.225 -1.200 1.00 0.00 C ATOM 0 H PHE A 132 5.158 11.637 -5.258 1.00 0.00 H new ATOM 0 HA PHE A 132 6.209 9.049 -4.450 1.00 0.00 H new ATOM 0 HB2 PHE A 132 4.678 11.341 -3.225 1.00 0.00 H new ATOM 0 HB3 PHE A 132 4.627 9.777 -2.437 1.00 0.00 H new ATOM 0 HD1 PHE A 132 7.364 11.758 -4.134 1.00 0.00 H new ATOM 0 HD2 PHE A 132 6.032 9.702 -0.591 1.00 0.00 H new ATOM 0 HE1 PHE A 132 9.548 12.215 -3.044 1.00 0.00 H new ATOM 0 HE2 PHE A 132 8.211 10.174 0.501 1.00 0.00 H new ATOM 0 HZ PHE A 132 9.969 11.428 -0.725 1.00 0.00 H new ATOM 666 N LEU A 133 2.930 9.515 -4.756 1.00 0.00 N ATOM 667 CA LEU A 133 1.670 8.825 -4.968 1.00 0.00 C ATOM 668 C LEU A 133 1.453 8.580 -6.466 1.00 0.00 C ATOM 669 O LEU A 133 0.629 9.236 -7.102 1.00 0.00 O ATOM 670 CB LEU A 133 0.529 9.666 -4.352 1.00 0.00 C ATOM 671 CG LEU A 133 -0.608 8.769 -3.813 1.00 0.00 C ATOM 672 CD1 LEU A 133 -1.015 7.711 -4.846 1.00 0.00 C ATOM 673 CD2 LEU A 133 -0.168 8.082 -2.515 1.00 0.00 C ATOM 0 H LEU A 133 2.836 10.521 -4.615 1.00 0.00 H new ATOM 0 HA LEU A 133 1.684 7.851 -4.478 1.00 0.00 H new ATOM 0 HB2 LEU A 133 0.924 10.280 -3.543 1.00 0.00 H new ATOM 0 HB3 LEU A 133 0.131 10.347 -5.104 1.00 0.00 H new ATOM 0 HG LEU A 133 -1.471 9.404 -3.613 1.00 0.00 H new ATOM 0 HD11 LEU A 133 -1.817 7.095 -4.439 1.00 0.00 H new ATOM 0 HD12 LEU A 133 -1.362 8.204 -5.754 1.00 0.00 H new ATOM 0 HD13 LEU A 133 -0.156 7.082 -5.080 1.00 0.00 H new ATOM 0 HD21 LEU A 133 -0.977 7.453 -2.144 1.00 0.00 H new ATOM 0 HD22 LEU A 133 0.711 7.467 -2.709 1.00 0.00 H new ATOM 0 HD23 LEU A 133 0.075 8.837 -1.768 1.00 0.00 H new ATOM 685 N ILE A 134 2.197 7.622 -7.027 1.00 0.00 N ATOM 686 CA ILE A 134 2.064 7.267 -8.430 1.00 0.00 C ATOM 687 C ILE A 134 0.843 6.362 -8.588 1.00 0.00 C ATOM 688 O ILE A 134 0.907 5.169 -8.280 1.00 0.00 O ATOM 689 CB ILE A 134 3.342 6.556 -8.912 1.00 0.00 C ATOM 690 CG1 ILE A 134 4.566 7.486 -8.766 1.00 0.00 C ATOM 691 CG2 ILE A 134 3.176 6.131 -10.377 1.00 0.00 C ATOM 692 CD1 ILE A 134 4.556 8.587 -9.835 1.00 0.00 C ATOM 0 H ILE A 134 2.899 7.080 -6.522 1.00 0.00 H new ATOM 0 HA ILE A 134 1.929 8.162 -9.037 1.00 0.00 H new ATOM 0 HB ILE A 134 3.506 5.671 -8.297 1.00 0.00 H new ATOM 0 HG12 ILE A 134 4.566 7.938 -7.774 1.00 0.00 H new ATOM 0 HG13 ILE A 134 5.482 6.902 -8.850 1.00 0.00 H new ATOM 0 HG21 ILE A 134 4.082 5.628 -10.715 1.00 0.00 H new ATOM 0 HG22 ILE A 134 2.329 5.450 -10.465 1.00 0.00 H new ATOM 0 HG23 ILE A 134 2.999 7.012 -10.994 1.00 0.00 H new ATOM 0 HD11 ILE A 134 5.430 9.226 -9.707 1.00 0.00 H new ATOM 0 HD12 ILE A 134 4.581 8.133 -10.825 1.00 0.00 H new ATOM 0 HD13 ILE A 134 3.651 9.185 -9.733 1.00 0.00 H new ATOM 704 N LYS A 135 -0.269 6.935 -9.061 1.00 0.00 N ATOM 705 CA LYS A 135 -1.506 6.196 -9.245 1.00 0.00 C ATOM 706 C LYS A 135 -2.215 6.700 -10.500 1.00 0.00 C ATOM 707 O LYS A 135 -2.763 7.799 -10.503 1.00 0.00 O ATOM 708 CB LYS A 135 -2.382 6.377 -8.000 1.00 0.00 C ATOM 709 CG LYS A 135 -3.696 5.612 -8.165 1.00 0.00 C ATOM 710 CD LYS A 135 -4.381 5.477 -6.800 1.00 0.00 C ATOM 711 CE LYS A 135 -5.752 4.813 -6.962 1.00 0.00 C ATOM 712 NZ LYS A 135 -5.632 3.478 -7.576 1.00 0.00 N ATOM 0 H LYS A 135 -0.329 7.919 -9.323 1.00 0.00 H new ATOM 0 HA LYS A 135 -1.301 5.133 -9.375 1.00 0.00 H new ATOM 0 HB2 LYS A 135 -1.852 6.018 -7.118 1.00 0.00 H new ATOM 0 HB3 LYS A 135 -2.586 7.436 -7.841 1.00 0.00 H new ATOM 0 HG2 LYS A 135 -4.350 6.136 -8.862 1.00 0.00 H new ATOM 0 HG3 LYS A 135 -3.505 4.626 -8.588 1.00 0.00 H new ATOM 0 HD2 LYS A 135 -3.759 4.885 -6.129 1.00 0.00 H new ATOM 0 HD3 LYS A 135 -4.496 6.460 -6.343 1.00 0.00 H new ATOM 0 HE2 LYS A 135 -6.233 4.726 -5.988 1.00 0.00 H new ATOM 0 HE3 LYS A 135 -6.393 5.443 -7.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 135 -6.242 2.806 -7.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 135 -5.926 3.527 -8.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 135 -4.644 3.158 -7.521 1.00 0.00 H new ATOM 726 N GLN A 136 -2.196 5.880 -11.563 1.00 0.00 N ATOM 727 CA GLN A 136 -2.817 6.221 -12.838 1.00 0.00 C ATOM 728 C GLN A 136 -2.222 7.523 -13.375 1.00 0.00 C ATOM 729 O GLN A 136 -2.951 8.203 -14.130 1.00 0.00 O ATOM 730 CB GLN A 136 -4.345 6.336 -12.675 1.00 0.00 C ATOM 731 CG GLN A 136 -4.905 5.104 -11.948 1.00 0.00 C ATOM 732 CD GLN A 136 -4.437 3.807 -12.600 1.00 0.00 C ATOM 733 OE1 GLN A 136 -3.756 3.005 -11.968 1.00 0.00 O ATOM 734 NE2 GLN A 136 -4.804 3.604 -13.865 1.00 0.00 N ATOM 735 OXT GLN A 136 -0.985 7.669 -13.236 1.00 0.00 O ATOM 0 H GLN A 136 -1.748 4.964 -11.555 1.00 0.00 H new ATOM 0 HA GLN A 136 -2.615 5.428 -13.558 1.00 0.00 H new ATOM 0 HB2 GLN A 136 -4.590 7.238 -12.114 1.00 0.00 H new ATOM 0 HB3 GLN A 136 -4.814 6.432 -13.654 1.00 0.00 H new ATOM 0 HG2 GLN A 136 -4.590 5.122 -10.905 1.00 0.00 H new ATOM 0 HG3 GLN A 136 -5.994 5.142 -11.953 1.00 0.00 H new ATOM 0 HE21 GLN A 136 -5.371 4.300 -14.350 1.00 0.00 H new ATOM 0 HE22 GLN A 136 -4.518 2.753 -14.349 1.00 0.00 H new TER 744 GLN A 136