USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 357 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 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 56:sc= 0.251 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 7:sc= 0.19! USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0.023) USER MOD Single : A 29 LYS NZ :NH3+ -108:sc= -0.0169 (180deg=-0.908) USER MOD Single : A 30 THR OG1 : rot -81:sc= -1.03! USER MOD Single : A 31 TYR OH : rot 165:sc=-0.00517 USER MOD Single : A 33 ASN : amide:sc= -0.692 K(o=-0.69,f=-6.7!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.0195 X(o=-0.019,f=0) USER MOD Single : A 44 SER OG : rot 120:sc= -0.281 USER MOD Single : A 45 ASN : amide:sc= -0.128 K(o=-0.13,f=-0.95) USER MOD Single : A 47 THR OG1 : rot -48:sc= 0.305 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot -45:sc= 0.0829 USER MOD Single : A 52 HIS : no HE2:sc= -17.5! C(o=-17!,f=-21!) USER MOD Single : A 55 LYS NZ :NH3+ -112:sc= -0.516 (180deg=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 5 5.069 5.062 -10.272 1.00 0.00 N ATOM 30 CA SER A 5 4.984 3.575 -10.308 1.00 0.00 C ATOM 31 C SER A 5 3.731 3.118 -9.559 1.00 0.00 C ATOM 32 O SER A 5 3.692 2.044 -8.992 1.00 0.00 O ATOM 33 CB SER A 5 6.224 2.976 -9.645 1.00 0.00 C ATOM 34 OG SER A 5 6.519 1.721 -10.245 1.00 0.00 O ATOM 0 HA SER A 5 4.930 3.239 -11.344 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.072 3.653 -9.755 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.053 2.850 -8.576 1.00 0.00 H new ATOM 0 HG SER A 5 7.315 1.335 -9.823 1.00 0.00 H new ATOM 40 N VAL A 6 2.705 3.925 -9.550 1.00 0.00 N ATOM 41 CA VAL A 6 1.456 3.533 -8.838 1.00 0.00 C ATOM 42 C VAL A 6 0.262 3.675 -9.782 1.00 0.00 C ATOM 43 O VAL A 6 0.217 4.561 -10.614 1.00 0.00 O ATOM 44 CB VAL A 6 1.255 4.436 -7.619 1.00 0.00 C ATOM 45 CG1 VAL A 6 0.974 5.866 -8.082 1.00 0.00 C ATOM 46 CG2 VAL A 6 0.072 3.923 -6.797 1.00 0.00 C ATOM 0 H VAL A 6 2.678 4.838 -10.004 1.00 0.00 H new ATOM 0 HA VAL A 6 1.537 2.496 -8.511 1.00 0.00 H new ATOM 0 HB VAL A 6 2.156 4.426 -7.006 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.831 6.508 -7.213 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.817 6.231 -8.668 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.073 5.879 -8.695 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.073 4.565 -5.928 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.829 3.934 -7.410 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.274 2.904 -6.466 1.00 0.00 H new ATOM 56 N ASP A 7 -0.707 2.808 -9.664 1.00 0.00 N ATOM 57 CA ASP A 7 -1.898 2.893 -10.555 1.00 0.00 C ATOM 58 C ASP A 7 -2.998 1.969 -10.027 1.00 0.00 C ATOM 59 O ASP A 7 -3.146 0.847 -10.470 1.00 0.00 O ATOM 60 CB ASP A 7 -1.512 2.466 -11.975 1.00 0.00 C ATOM 61 CG ASP A 7 -0.399 1.416 -11.913 1.00 0.00 C ATOM 62 OD1 ASP A 7 -0.633 0.369 -11.333 1.00 0.00 O ATOM 63 OD2 ASP A 7 0.667 1.679 -12.444 1.00 0.00 O ATOM 0 H ASP A 7 -0.725 2.044 -8.988 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.262 3.920 -10.573 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.381 2.059 -12.492 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.178 3.331 -12.547 1.00 0.00 H new ATOM 68 N CYS A 8 -3.772 2.433 -9.086 1.00 0.00 N ATOM 69 CA CYS A 8 -4.865 1.585 -8.533 1.00 0.00 C ATOM 70 C CYS A 8 -6.181 2.361 -8.591 1.00 0.00 C ATOM 71 O CYS A 8 -6.871 2.504 -7.602 1.00 0.00 O ATOM 72 CB CYS A 8 -4.550 1.225 -7.080 1.00 0.00 C ATOM 73 SG CYS A 8 -3.689 -0.367 -7.024 1.00 0.00 S ATOM 0 H CYS A 8 -3.695 3.364 -8.676 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.951 0.671 -9.120 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.932 2.001 -6.628 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.471 1.173 -6.499 1.00 0.00 H new ATOM 78 N SER A 9 -6.529 2.860 -9.747 1.00 0.00 N ATOM 79 CA SER A 9 -7.796 3.629 -9.890 1.00 0.00 C ATOM 80 C SER A 9 -8.956 2.800 -9.348 1.00 0.00 C ATOM 81 O SER A 9 -9.602 2.067 -10.070 1.00 0.00 O ATOM 82 CB SER A 9 -8.038 3.942 -11.366 1.00 0.00 C ATOM 83 OG SER A 9 -7.814 2.769 -12.137 1.00 0.00 O ATOM 0 H SER A 9 -5.984 2.766 -10.604 1.00 0.00 H new ATOM 0 HA SER A 9 -7.722 4.561 -9.329 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.058 4.298 -11.512 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.372 4.740 -11.695 1.00 0.00 H new ATOM 0 HG SER A 9 -8.377 2.042 -11.798 1.00 0.00 H new ATOM 89 N GLU A 10 -9.219 2.912 -8.081 1.00 0.00 N ATOM 90 CA GLU A 10 -10.335 2.134 -7.476 1.00 0.00 C ATOM 91 C GLU A 10 -9.894 0.683 -7.277 1.00 0.00 C ATOM 92 O GLU A 10 -10.482 -0.234 -7.816 1.00 0.00 O ATOM 93 CB GLU A 10 -11.550 2.175 -8.406 1.00 0.00 C ATOM 94 CG GLU A 10 -12.833 2.120 -7.575 1.00 0.00 C ATOM 95 CD GLU A 10 -13.957 1.513 -8.415 1.00 0.00 C ATOM 96 OE1 GLU A 10 -13.668 1.034 -9.500 1.00 0.00 O ATOM 97 OE2 GLU A 10 -15.089 1.536 -7.960 1.00 0.00 O ATOM 0 H GLU A 10 -8.708 3.511 -7.433 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.601 2.569 -6.513 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.531 3.085 -9.005 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.518 1.335 -9.100 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.672 1.523 -6.677 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.110 3.122 -7.247 1.00 0.00 H new ATOM 104 N TYR A 11 -8.863 0.465 -6.507 1.00 0.00 N ATOM 105 CA TYR A 11 -8.391 -0.930 -6.280 1.00 0.00 C ATOM 106 C TYR A 11 -8.171 -1.179 -4.782 1.00 0.00 C ATOM 107 O TYR A 11 -7.095 -1.571 -4.377 1.00 0.00 O ATOM 108 CB TYR A 11 -7.072 -1.141 -7.023 1.00 0.00 C ATOM 109 CG TYR A 11 -6.918 -2.598 -7.378 1.00 0.00 C ATOM 110 CD1 TYR A 11 -6.446 -3.507 -6.422 1.00 0.00 C ATOM 111 CD2 TYR A 11 -7.248 -3.043 -8.664 1.00 0.00 C ATOM 112 CE1 TYR A 11 -6.300 -4.859 -6.754 1.00 0.00 C ATOM 113 CE2 TYR A 11 -7.103 -4.396 -8.995 1.00 0.00 C ATOM 114 CZ TYR A 11 -6.630 -5.304 -8.040 1.00 0.00 C ATOM 115 OH TYR A 11 -6.486 -6.638 -8.368 1.00 0.00 O ATOM 0 H TYR A 11 -8.329 1.190 -6.027 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.145 -1.625 -6.649 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.051 -0.532 -7.927 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.237 -0.818 -6.401 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.195 -3.165 -5.429 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.614 -2.343 -9.400 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.933 -5.559 -6.018 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.356 -4.739 -9.987 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.760 -6.778 -9.299 1.00 0.00 H new ATOM 125 N PRO A 12 -9.200 -0.954 -4.001 1.00 0.00 N ATOM 126 CA PRO A 12 -9.143 -1.157 -2.544 1.00 0.00 C ATOM 127 C PRO A 12 -9.269 -2.648 -2.214 1.00 0.00 C ATOM 128 O PRO A 12 -10.148 -3.328 -2.705 1.00 0.00 O ATOM 129 CB PRO A 12 -10.358 -0.387 -2.025 1.00 0.00 C ATOM 130 CG PRO A 12 -11.342 -0.279 -3.212 1.00 0.00 C ATOM 131 CD PRO A 12 -10.509 -0.477 -4.493 1.00 0.00 C ATOM 0 HA PRO A 12 -8.207 -0.818 -2.099 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.818 -0.907 -1.185 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.069 0.602 -1.668 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.124 -1.035 -3.137 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.837 0.692 -3.218 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.972 -1.203 -5.162 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.410 0.454 -5.052 1.00 0.00 H new ATOM 139 N LYS A 13 -8.400 -3.161 -1.389 1.00 0.00 N ATOM 140 CA LYS A 13 -8.481 -4.606 -1.037 1.00 0.00 C ATOM 141 C LYS A 13 -7.617 -4.888 0.195 1.00 0.00 C ATOM 142 O LYS A 13 -6.434 -5.146 0.089 1.00 0.00 O ATOM 143 CB LYS A 13 -7.981 -5.443 -2.214 1.00 0.00 C ATOM 144 CG LYS A 13 -9.123 -5.650 -3.211 1.00 0.00 C ATOM 145 CD LYS A 13 -9.105 -7.093 -3.716 1.00 0.00 C ATOM 146 CE LYS A 13 -9.793 -7.165 -5.081 1.00 0.00 C ATOM 147 NZ LYS A 13 -8.822 -7.648 -6.101 1.00 0.00 N ATOM 0 H LYS A 13 -7.640 -2.645 -0.945 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.516 -4.867 -0.816 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.144 -4.942 -2.701 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.614 -6.406 -1.860 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.079 -5.432 -2.735 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.019 -4.959 -4.048 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.078 -7.449 -3.795 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.614 -7.744 -3.006 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.650 -7.836 -5.033 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.173 -6.182 -5.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.289 -7.697 -7.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.017 -6.991 -6.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.480 -8.594 -5.835 1.00 0.00 H new ATOM 161 N CYS A 14 -8.201 -4.847 1.361 1.00 0.00 N ATOM 162 CA CYS A 14 -7.417 -5.119 2.598 1.00 0.00 C ATOM 163 C CYS A 14 -7.550 -6.598 2.959 1.00 0.00 C ATOM 164 O CYS A 14 -7.418 -6.985 4.103 1.00 0.00 O ATOM 165 CB CYS A 14 -7.955 -4.261 3.745 1.00 0.00 C ATOM 166 SG CYS A 14 -7.262 -2.593 3.626 1.00 0.00 S ATOM 0 H CYS A 14 -9.188 -4.637 1.510 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.368 -4.875 2.429 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.043 -4.218 3.702 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.691 -4.709 4.703 1.00 0.00 H new ATOM 171 N ALA A 15 -7.810 -7.426 1.987 1.00 0.00 N ATOM 172 CA ALA A 15 -7.954 -8.884 2.261 1.00 0.00 C ATOM 173 C ALA A 15 -7.517 -9.670 1.023 1.00 0.00 C ATOM 174 O ALA A 15 -8.331 -10.145 0.257 1.00 0.00 O ATOM 175 CB ALA A 15 -9.415 -9.205 2.582 1.00 0.00 C ATOM 0 H ALA A 15 -7.930 -7.156 1.011 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.332 -9.161 3.112 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -9.518 -10.272 2.782 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.727 -8.639 3.460 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.042 -8.933 1.733 1.00 0.00 H new ATOM 181 N CYS A 16 -6.235 -9.803 0.819 1.00 0.00 N ATOM 182 CA CYS A 16 -5.741 -10.550 -0.372 1.00 0.00 C ATOM 183 C CYS A 16 -5.130 -11.875 0.067 1.00 0.00 C ATOM 184 O CYS A 16 -5.158 -12.236 1.228 1.00 0.00 O ATOM 185 CB CYS A 16 -4.685 -9.713 -1.094 1.00 0.00 C ATOM 186 SG CYS A 16 -5.491 -8.683 -2.346 1.00 0.00 S ATOM 0 H CYS A 16 -5.508 -9.426 1.427 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.575 -10.746 -1.046 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.151 -9.086 -0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.946 -10.364 -1.562 1.00 0.00 H new ATOM 191 N THR A 17 -4.584 -12.606 -0.859 1.00 0.00 N ATOM 192 CA THR A 17 -3.975 -13.920 -0.511 1.00 0.00 C ATOM 193 C THR A 17 -2.593 -13.701 0.110 1.00 0.00 C ATOM 194 O THR A 17 -2.464 -13.541 1.308 1.00 0.00 O ATOM 195 CB THR A 17 -3.841 -14.771 -1.777 1.00 0.00 C ATOM 196 OG1 THR A 17 -5.135 -15.058 -2.289 1.00 0.00 O ATOM 197 CG2 THR A 17 -3.123 -16.080 -1.441 1.00 0.00 C ATOM 0 H THR A 17 -4.532 -12.352 -1.845 1.00 0.00 H new ATOM 0 HA THR A 17 -4.613 -14.435 0.207 1.00 0.00 H new ATOM 0 HB THR A 17 -3.265 -14.225 -2.524 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.053 -15.601 -3.100 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.028 -16.685 -2.343 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.131 -15.860 -1.046 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.697 -16.629 -0.695 1.00 0.00 H new ATOM 205 N MET A 18 -1.554 -13.700 -0.682 1.00 0.00 N ATOM 206 CA MET A 18 -0.192 -13.500 -0.109 1.00 0.00 C ATOM 207 C MET A 18 0.762 -12.960 -1.177 1.00 0.00 C ATOM 208 O MET A 18 1.946 -13.232 -1.152 1.00 0.00 O ATOM 209 CB MET A 18 0.336 -14.837 0.412 1.00 0.00 C ATOM 210 CG MET A 18 0.606 -14.731 1.914 1.00 0.00 C ATOM 211 SD MET A 18 0.624 -16.387 2.642 1.00 0.00 S ATOM 212 CE MET A 18 0.490 -15.875 4.373 1.00 0.00 C ATOM 0 H MET A 18 -1.589 -13.828 -1.693 1.00 0.00 H new ATOM 0 HA MET A 18 -0.253 -12.779 0.706 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.389 -15.627 0.217 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.251 -15.108 -0.114 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.561 -14.235 2.089 1.00 0.00 H new ATOM 0 HG3 MET A 18 -0.162 -14.121 2.390 1.00 0.00 H new ATOM 0 HE1 MET A 18 0.483 -16.757 5.014 1.00 0.00 H new ATOM 0 HE2 MET A 18 1.340 -15.244 4.633 1.00 0.00 H new ATOM 0 HE3 MET A 18 -0.434 -15.315 4.516 1.00 0.00 H new ATOM 222 N GLU A 19 0.269 -12.191 -2.109 1.00 0.00 N ATOM 223 CA GLU A 19 1.170 -11.638 -3.160 1.00 0.00 C ATOM 224 C GLU A 19 2.408 -11.045 -2.485 1.00 0.00 C ATOM 225 O GLU A 19 2.374 -10.687 -1.324 1.00 0.00 O ATOM 226 CB GLU A 19 0.435 -10.542 -3.935 1.00 0.00 C ATOM 227 CG GLU A 19 1.162 -10.269 -5.253 1.00 0.00 C ATOM 228 CD GLU A 19 0.144 -10.205 -6.393 1.00 0.00 C ATOM 229 OE1 GLU A 19 -0.750 -9.378 -6.314 1.00 0.00 O ATOM 230 OE2 GLU A 19 0.275 -10.981 -7.324 1.00 0.00 O ATOM 0 H GLU A 19 -0.712 -11.923 -2.188 1.00 0.00 H new ATOM 0 HA GLU A 19 1.467 -12.428 -3.850 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.592 -10.848 -4.132 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.387 -9.631 -3.339 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.712 -9.330 -5.189 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.893 -11.054 -5.447 1.00 0.00 H new ATOM 237 N TYR A 20 3.506 -10.940 -3.187 1.00 0.00 N ATOM 238 CA TYR A 20 4.728 -10.373 -2.552 1.00 0.00 C ATOM 239 C TYR A 20 5.178 -9.113 -3.286 1.00 0.00 C ATOM 240 O TYR A 20 5.713 -9.170 -4.372 1.00 0.00 O ATOM 241 CB TYR A 20 5.855 -11.397 -2.587 1.00 0.00 C ATOM 242 CG TYR A 20 6.686 -11.251 -1.336 1.00 0.00 C ATOM 243 CD1 TYR A 20 7.609 -10.204 -1.232 1.00 0.00 C ATOM 244 CD2 TYR A 20 6.529 -12.154 -0.279 1.00 0.00 C ATOM 245 CE1 TYR A 20 8.377 -10.060 -0.073 1.00 0.00 C ATOM 246 CE2 TYR A 20 7.296 -12.010 0.883 1.00 0.00 C ATOM 247 CZ TYR A 20 8.221 -10.962 0.986 1.00 0.00 C ATOM 248 OH TYR A 20 8.977 -10.819 2.133 1.00 0.00 O ATOM 0 H TYR A 20 3.608 -11.220 -4.163 1.00 0.00 H new ATOM 0 HA TYR A 20 4.490 -10.120 -1.519 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.446 -12.405 -2.653 1.00 0.00 H new ATOM 0 HB3 TYR A 20 6.475 -11.246 -3.471 1.00 0.00 H new ATOM 0 HD1 TYR A 20 7.728 -9.507 -2.048 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.817 -12.962 -0.360 1.00 0.00 H new ATOM 0 HE1 TYR A 20 9.091 -9.253 0.005 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.175 -12.706 1.700 1.00 0.00 H new ATOM 0 HH TYR A 20 8.744 -11.527 2.769 1.00 0.00 H new ATOM 258 N ARG A 21 4.977 -7.982 -2.673 1.00 0.00 N ATOM 259 CA ARG A 21 5.395 -6.684 -3.276 1.00 0.00 C ATOM 260 C ARG A 21 5.626 -5.683 -2.142 1.00 0.00 C ATOM 261 O ARG A 21 4.702 -5.037 -1.694 1.00 0.00 O ATOM 262 CB ARG A 21 4.301 -6.132 -4.203 1.00 0.00 C ATOM 263 CG ARG A 21 3.516 -7.273 -4.861 1.00 0.00 C ATOM 264 CD ARG A 21 4.296 -7.841 -6.057 1.00 0.00 C ATOM 265 NE ARG A 21 5.672 -7.265 -6.100 1.00 0.00 N ATOM 266 CZ ARG A 21 5.971 -6.351 -6.982 1.00 0.00 C ATOM 267 NH1 ARG A 21 5.781 -6.584 -8.252 1.00 0.00 N ATOM 268 NH2 ARG A 21 6.460 -5.204 -6.596 1.00 0.00 N ATOM 0 H ARG A 21 4.531 -7.899 -1.759 1.00 0.00 H new ATOM 0 HA ARG A 21 6.302 -6.838 -3.861 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.621 -5.499 -3.633 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.752 -5.505 -4.972 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.330 -8.062 -4.132 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.543 -6.910 -5.193 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.351 -8.927 -5.981 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.770 -7.613 -6.984 1.00 0.00 H new ATOM 0 HE ARG A 21 6.380 -7.586 -5.439 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.399 -7.480 -8.555 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.014 -5.870 -8.942 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.609 -5.021 -5.604 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.693 -4.491 -7.287 1.00 0.00 H new ATOM 282 N PRO A 22 6.850 -5.586 -1.704 1.00 0.00 N ATOM 283 CA PRO A 22 7.216 -4.674 -0.611 1.00 0.00 C ATOM 284 C PRO A 22 7.236 -3.229 -1.108 1.00 0.00 C ATOM 285 O PRO A 22 7.980 -2.874 -2.001 1.00 0.00 O ATOM 286 CB PRO A 22 8.610 -5.147 -0.193 1.00 0.00 C ATOM 287 CG PRO A 22 9.188 -5.917 -1.402 1.00 0.00 C ATOM 288 CD PRO A 22 7.982 -6.360 -2.255 1.00 0.00 C ATOM 0 HA PRO A 22 6.511 -4.691 0.220 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.245 -4.301 0.069 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.555 -5.789 0.686 1.00 0.00 H new ATOM 0 HG2 PRO A 22 9.860 -5.283 -1.980 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.768 -6.779 -1.072 1.00 0.00 H new ATOM 0 HD2 PRO A 22 8.138 -6.141 -3.311 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.809 -7.433 -2.174 1.00 0.00 H new ATOM 296 N LEU A 23 6.414 -2.397 -0.530 1.00 0.00 N ATOM 297 CA LEU A 23 6.363 -0.966 -0.944 1.00 0.00 C ATOM 298 C LEU A 23 6.115 -0.119 0.302 1.00 0.00 C ATOM 299 O LEU A 23 5.098 -0.244 0.951 1.00 0.00 O ATOM 300 CB LEU A 23 5.220 -0.752 -1.941 1.00 0.00 C ATOM 301 CG LEU A 23 5.470 -1.587 -3.198 1.00 0.00 C ATOM 302 CD1 LEU A 23 4.133 -1.948 -3.845 1.00 0.00 C ATOM 303 CD2 LEU A 23 6.311 -0.777 -4.187 1.00 0.00 C ATOM 0 H LEU A 23 5.769 -2.650 0.219 1.00 0.00 H new ATOM 0 HA LEU A 23 7.302 -0.681 -1.419 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.271 -1.036 -1.487 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.145 0.304 -2.203 1.00 0.00 H new ATOM 0 HG LEU A 23 6.001 -2.500 -2.928 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.311 -2.543 -4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.532 -2.523 -3.141 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.601 -1.036 -4.115 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.490 -1.370 -5.084 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.778 0.135 -4.456 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.265 -0.518 -3.727 1.00 0.00 H new ATOM 315 N CYS A 24 7.032 0.738 0.653 1.00 0.00 N ATOM 316 CA CYS A 24 6.826 1.565 1.870 1.00 0.00 C ATOM 317 C CYS A 24 6.070 2.835 1.497 1.00 0.00 C ATOM 318 O CYS A 24 6.595 3.718 0.837 1.00 0.00 O ATOM 319 CB CYS A 24 8.174 1.934 2.494 1.00 0.00 C ATOM 320 SG CYS A 24 7.988 2.086 4.289 1.00 0.00 S ATOM 0 H CYS A 24 7.907 0.900 0.154 1.00 0.00 H new ATOM 0 HA CYS A 24 6.247 0.993 2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.917 1.172 2.258 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.536 2.873 2.075 1.00 0.00 H new ATOM 325 N GLY A 25 4.836 2.926 1.916 1.00 0.00 N ATOM 326 CA GLY A 25 4.020 4.125 1.602 1.00 0.00 C ATOM 327 C GLY A 25 4.762 5.377 2.050 1.00 0.00 C ATOM 328 O GLY A 25 5.527 5.357 2.996 1.00 0.00 O ATOM 0 H GLY A 25 4.358 2.213 2.467 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.820 4.172 0.532 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.055 4.062 2.104 1.00 0.00 H new ATOM 332 N SER A 26 4.535 6.468 1.378 1.00 0.00 N ATOM 333 CA SER A 26 5.219 7.743 1.754 1.00 0.00 C ATOM 334 C SER A 26 4.983 8.052 3.237 1.00 0.00 C ATOM 335 O SER A 26 5.652 8.881 3.820 1.00 0.00 O ATOM 336 CB SER A 26 4.661 8.893 0.912 1.00 0.00 C ATOM 337 OG SER A 26 4.985 10.130 1.535 1.00 0.00 O ATOM 0 H SER A 26 3.903 6.536 0.580 1.00 0.00 H new ATOM 0 HA SER A 26 6.288 7.633 1.572 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.079 8.859 -0.094 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.580 8.795 0.812 1.00 0.00 H new ATOM 0 HG SER A 26 5.580 9.967 2.297 1.00 0.00 H new ATOM 343 N ASP A 27 4.032 7.403 3.849 1.00 0.00 N ATOM 344 CA ASP A 27 3.748 7.671 5.287 1.00 0.00 C ATOM 345 C ASP A 27 4.755 6.936 6.184 1.00 0.00 C ATOM 346 O ASP A 27 4.567 6.831 7.380 1.00 0.00 O ATOM 347 CB ASP A 27 2.331 7.194 5.605 1.00 0.00 C ATOM 348 CG ASP A 27 2.308 5.666 5.682 1.00 0.00 C ATOM 349 OD1 ASP A 27 3.247 5.055 5.196 1.00 0.00 O ATOM 350 OD2 ASP A 27 1.355 5.134 6.225 1.00 0.00 O ATOM 0 H ASP A 27 3.438 6.697 3.415 1.00 0.00 H new ATOM 0 HA ASP A 27 3.837 8.741 5.478 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.997 7.621 6.551 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.639 7.540 4.837 1.00 0.00 H new ATOM 355 N ASN A 28 5.824 6.435 5.626 1.00 0.00 N ATOM 356 CA ASN A 28 6.838 5.722 6.458 1.00 0.00 C ATOM 357 C ASN A 28 6.284 4.369 6.913 1.00 0.00 C ATOM 358 O ASN A 28 6.553 3.917 8.008 1.00 0.00 O ATOM 359 CB ASN A 28 7.171 6.569 7.688 1.00 0.00 C ATOM 360 CG ASN A 28 8.641 6.368 8.062 1.00 0.00 C ATOM 361 OD1 ASN A 28 8.971 5.488 8.832 1.00 0.00 O ATOM 362 ND2 ASN A 28 9.546 7.153 7.544 1.00 0.00 N ATOM 0 H ASN A 28 6.040 6.488 4.630 1.00 0.00 H new ATOM 0 HA ASN A 28 7.738 5.561 5.864 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.978 7.622 7.481 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.530 6.285 8.523 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.529 7.027 7.786 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.270 7.892 6.897 1.00 0.00 H new ATOM 369 N LYS A 29 5.515 3.716 6.085 1.00 0.00 N ATOM 370 CA LYS A 29 4.954 2.392 6.485 1.00 0.00 C ATOM 371 C LYS A 29 5.278 1.355 5.413 1.00 0.00 C ATOM 372 O LYS A 29 5.224 1.637 4.240 1.00 0.00 O ATOM 373 CB LYS A 29 3.436 2.504 6.640 1.00 0.00 C ATOM 374 CG LYS A 29 2.825 1.104 6.763 1.00 0.00 C ATOM 375 CD LYS A 29 2.118 0.973 8.113 1.00 0.00 C ATOM 376 CE LYS A 29 3.074 0.347 9.130 1.00 0.00 C ATOM 377 NZ LYS A 29 3.919 1.414 9.740 1.00 0.00 N ATOM 0 H LYS A 29 5.251 4.039 5.154 1.00 0.00 H new ATOM 0 HA LYS A 29 5.395 2.085 7.434 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.194 3.096 7.523 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.010 3.023 5.781 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.118 0.932 5.952 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.604 0.347 6.673 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.791 1.953 8.461 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.225 0.357 8.010 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.509 -0.172 9.905 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.704 -0.397 8.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 4.892 1.335 9.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.533 2.347 9.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.922 1.305 10.774 1.00 0.00 H new ATOM 391 N THR A 30 5.604 0.153 5.805 1.00 0.00 N ATOM 392 CA THR A 30 5.915 -0.895 4.792 1.00 0.00 C ATOM 393 C THR A 30 4.624 -1.632 4.430 1.00 0.00 C ATOM 394 O THR A 30 3.823 -1.954 5.286 1.00 0.00 O ATOM 395 CB THR A 30 6.933 -1.888 5.358 1.00 0.00 C ATOM 396 OG1 THR A 30 8.143 -1.206 5.664 1.00 0.00 O ATOM 397 CG2 THR A 30 7.210 -2.979 4.322 1.00 0.00 C ATOM 0 H THR A 30 5.668 -0.147 6.778 1.00 0.00 H new ATOM 0 HA THR A 30 6.339 -0.428 3.903 1.00 0.00 H new ATOM 0 HB THR A 30 6.533 -2.341 6.265 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.669 -1.090 4.845 1.00 0.00 H new ATOM 0 HG21 THR A 30 7.935 -3.687 4.724 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.283 -3.502 4.088 1.00 0.00 H new ATOM 0 HG23 THR A 30 7.610 -2.526 3.415 1.00 0.00 H new ATOM 405 N TYR A 31 4.409 -1.891 3.171 1.00 0.00 N ATOM 406 CA TYR A 31 3.166 -2.592 2.754 1.00 0.00 C ATOM 407 C TYR A 31 3.501 -4.023 2.330 1.00 0.00 C ATOM 408 O TYR A 31 4.479 -4.266 1.651 1.00 0.00 O ATOM 409 CB TYR A 31 2.548 -1.836 1.579 1.00 0.00 C ATOM 410 CG TYR A 31 1.748 -0.667 2.104 1.00 0.00 C ATOM 411 CD1 TYR A 31 0.423 -0.852 2.514 1.00 0.00 C ATOM 412 CD2 TYR A 31 2.334 0.601 2.185 1.00 0.00 C ATOM 413 CE1 TYR A 31 -0.318 0.230 3.003 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.593 1.684 2.676 1.00 0.00 C ATOM 415 CZ TYR A 31 0.269 1.498 3.084 1.00 0.00 C ATOM 416 OH TYR A 31 -0.461 2.566 3.569 1.00 0.00 O ATOM 0 H TYR A 31 5.044 -1.646 2.411 1.00 0.00 H new ATOM 0 HA TYR A 31 2.461 -2.625 3.584 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.330 -1.484 0.906 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.906 -2.501 1.001 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.029 -1.831 2.453 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.357 0.745 1.869 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.341 0.087 3.317 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.045 2.663 2.739 1.00 0.00 H new ATOM 0 HH TYR A 31 0.145 3.305 3.786 1.00 0.00 H new ATOM 426 N GLY A 32 2.695 -4.971 2.726 1.00 0.00 N ATOM 427 CA GLY A 32 2.968 -6.387 2.348 1.00 0.00 C ATOM 428 C GLY A 32 2.872 -6.542 0.831 1.00 0.00 C ATOM 429 O GLY A 32 3.607 -7.298 0.228 1.00 0.00 O ATOM 0 H GLY A 32 1.860 -4.826 3.294 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.960 -6.680 2.691 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.253 -7.049 2.837 1.00 0.00 H new ATOM 433 N ASN A 33 1.975 -5.830 0.205 1.00 0.00 N ATOM 434 CA ASN A 33 1.842 -5.938 -1.272 1.00 0.00 C ATOM 435 C ASN A 33 0.976 -4.791 -1.790 1.00 0.00 C ATOM 436 O ASN A 33 0.352 -4.075 -1.033 1.00 0.00 O ATOM 437 CB ASN A 33 1.193 -7.275 -1.638 1.00 0.00 C ATOM 438 CG ASN A 33 0.024 -7.555 -0.693 1.00 0.00 C ATOM 439 OD1 ASN A 33 -0.716 -6.659 -0.342 1.00 0.00 O ATOM 440 ND2 ASN A 33 -0.175 -8.773 -0.264 1.00 0.00 N ATOM 0 H ASN A 33 1.330 -5.179 0.654 1.00 0.00 H new ATOM 0 HA ASN A 33 2.831 -5.883 -1.727 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.842 -7.250 -2.669 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.928 -8.077 -1.571 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.952 -8.971 0.366 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.447 -9.526 -0.559 1.00 0.00 H new ATOM 447 N LYS A 34 0.940 -4.612 -3.080 1.00 0.00 N ATOM 448 CA LYS A 34 0.124 -3.515 -3.667 1.00 0.00 C ATOM 449 C LYS A 34 -1.347 -3.707 -3.305 1.00 0.00 C ATOM 450 O LYS A 34 -2.158 -2.829 -3.504 1.00 0.00 O ATOM 451 CB LYS A 34 0.281 -3.511 -5.191 1.00 0.00 C ATOM 452 CG LYS A 34 -0.263 -4.820 -5.768 1.00 0.00 C ATOM 453 CD LYS A 34 -1.004 -4.535 -7.077 1.00 0.00 C ATOM 454 CE LYS A 34 -0.887 -5.744 -8.008 1.00 0.00 C ATOM 455 NZ LYS A 34 -1.407 -5.385 -9.358 1.00 0.00 N ATOM 0 H LYS A 34 1.445 -5.183 -3.758 1.00 0.00 H new ATOM 0 HA LYS A 34 0.470 -2.563 -3.265 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -0.254 -2.663 -5.619 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.331 -3.393 -5.458 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.555 -5.518 -5.946 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.936 -5.293 -5.053 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.053 -4.321 -6.873 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -0.586 -3.651 -7.558 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.153 -6.061 -8.080 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.449 -6.585 -7.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.327 -6.207 -9.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.405 -5.102 -9.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.852 -4.595 -9.745 1.00 0.00 H new ATOM 469 N CYS A 35 -1.704 -4.835 -2.761 1.00 0.00 N ATOM 470 CA CYS A 35 -3.122 -5.039 -2.376 1.00 0.00 C ATOM 471 C CYS A 35 -3.365 -4.277 -1.075 1.00 0.00 C ATOM 472 O CYS A 35 -4.408 -3.685 -0.862 1.00 0.00 O ATOM 473 CB CYS A 35 -3.382 -6.531 -2.162 1.00 0.00 C ATOM 474 SG CYS A 35 -5.123 -6.792 -1.746 1.00 0.00 S ATOM 0 H CYS A 35 -1.079 -5.618 -2.568 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.791 -4.677 -3.157 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.126 -7.088 -3.063 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.746 -6.910 -1.362 1.00 0.00 H new ATOM 479 N ASN A 36 -2.387 -4.271 -0.212 1.00 0.00 N ATOM 480 CA ASN A 36 -2.523 -3.543 1.072 1.00 0.00 C ATOM 481 C ASN A 36 -2.133 -2.084 0.852 1.00 0.00 C ATOM 482 O ASN A 36 -2.429 -1.220 1.655 1.00 0.00 O ATOM 483 CB ASN A 36 -1.593 -4.176 2.107 1.00 0.00 C ATOM 484 CG ASN A 36 -2.355 -4.391 3.415 1.00 0.00 C ATOM 485 OD1 ASN A 36 -2.066 -3.759 4.412 1.00 0.00 O ATOM 486 ND2 ASN A 36 -3.323 -5.264 3.453 1.00 0.00 N ATOM 0 H ASN A 36 -1.494 -4.744 -0.346 1.00 0.00 H new ATOM 0 HA ASN A 36 -3.551 -3.598 1.431 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.212 -5.127 1.735 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.730 -3.532 2.278 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.838 -5.417 4.320 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.565 -5.794 2.616 1.00 0.00 H new ATOM 493 N PHE A 37 -1.470 -1.806 -0.237 1.00 0.00 N ATOM 494 CA PHE A 37 -1.055 -0.408 -0.526 1.00 0.00 C ATOM 495 C PHE A 37 -2.226 0.346 -1.159 1.00 0.00 C ATOM 496 O PHE A 37 -2.563 1.442 -0.759 1.00 0.00 O ATOM 497 CB PHE A 37 0.121 -0.422 -1.503 1.00 0.00 C ATOM 498 CG PHE A 37 0.425 0.992 -1.936 1.00 0.00 C ATOM 499 CD1 PHE A 37 1.277 1.800 -1.169 1.00 0.00 C ATOM 500 CD2 PHE A 37 -0.156 1.497 -3.104 1.00 0.00 C ATOM 501 CE1 PHE A 37 1.548 3.114 -1.576 1.00 0.00 C ATOM 502 CE2 PHE A 37 0.115 2.807 -3.510 1.00 0.00 C ATOM 503 CZ PHE A 37 0.964 3.616 -2.747 1.00 0.00 C ATOM 0 H PHE A 37 -1.198 -2.492 -0.941 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.758 0.085 0.400 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.997 -0.866 -1.030 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.119 -1.037 -2.370 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.724 1.411 -0.266 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.814 0.875 -3.692 1.00 0.00 H new ATOM 0 HE1 PHE A 37 2.205 3.738 -0.989 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.331 3.195 -4.414 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.170 4.629 -3.061 1.00 0.00 H new ATOM 513 N CYS A 38 -2.849 -0.238 -2.143 1.00 0.00 N ATOM 514 CA CYS A 38 -3.998 0.435 -2.804 1.00 0.00 C ATOM 515 C CYS A 38 -5.189 0.445 -1.848 1.00 0.00 C ATOM 516 O CYS A 38 -6.090 1.250 -1.972 1.00 0.00 O ATOM 517 CB CYS A 38 -4.373 -0.324 -4.078 1.00 0.00 C ATOM 518 SG CYS A 38 -2.924 -0.447 -5.156 1.00 0.00 S ATOM 0 H CYS A 38 -2.610 -1.156 -2.519 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.724 1.458 -3.062 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.738 -1.320 -3.827 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.182 0.191 -4.596 1.00 0.00 H new ATOM 523 N CYS A 39 -5.201 -0.439 -0.886 1.00 0.00 N ATOM 524 CA CYS A 39 -6.335 -0.461 0.077 1.00 0.00 C ATOM 525 C CYS A 39 -6.199 0.728 1.025 1.00 0.00 C ATOM 526 O CYS A 39 -7.141 1.457 1.276 1.00 0.00 O ATOM 527 CB CYS A 39 -6.299 -1.761 0.882 1.00 0.00 C ATOM 528 SG CYS A 39 -7.846 -1.943 1.805 1.00 0.00 S ATOM 0 H CYS A 39 -4.479 -1.142 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.280 -0.400 -0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.160 -2.611 0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.452 -1.753 1.568 1.00 0.00 H new ATOM 533 N ALA A 40 -5.024 0.932 1.544 1.00 0.00 N ATOM 534 CA ALA A 40 -4.805 2.074 2.474 1.00 0.00 C ATOM 535 C ALA A 40 -4.833 3.383 1.682 1.00 0.00 C ATOM 536 O ALA A 40 -5.110 4.438 2.218 1.00 0.00 O ATOM 537 CB ALA A 40 -3.445 1.920 3.158 1.00 0.00 C ATOM 0 H ALA A 40 -4.202 0.356 1.365 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.591 2.087 3.229 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.284 2.756 3.839 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.423 0.985 3.719 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.658 1.909 2.404 1.00 0.00 H new ATOM 543 N VAL A 41 -4.554 3.320 0.410 1.00 0.00 N ATOM 544 CA VAL A 41 -4.569 4.558 -0.419 1.00 0.00 C ATOM 545 C VAL A 41 -6.016 4.976 -0.660 1.00 0.00 C ATOM 546 O VAL A 41 -6.364 6.137 -0.572 1.00 0.00 O ATOM 547 CB VAL A 41 -3.883 4.285 -1.759 1.00 0.00 C ATOM 548 CG1 VAL A 41 -4.170 5.434 -2.727 1.00 0.00 C ATOM 549 CG2 VAL A 41 -2.372 4.167 -1.546 1.00 0.00 C ATOM 0 H VAL A 41 -4.316 2.464 -0.092 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.037 5.356 0.099 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.267 3.354 -2.176 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.680 5.237 -3.681 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.246 5.519 -2.882 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.789 6.366 -2.309 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.884 3.972 -2.501 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.990 5.098 -1.126 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.164 3.347 -0.859 1.00 0.00 H new ATOM 559 N VAL A 42 -6.863 4.034 -0.958 1.00 0.00 N ATOM 560 CA VAL A 42 -8.291 4.370 -1.197 1.00 0.00 C ATOM 561 C VAL A 42 -8.862 5.016 0.064 1.00 0.00 C ATOM 562 O VAL A 42 -9.736 5.858 0.004 1.00 0.00 O ATOM 563 CB VAL A 42 -9.072 3.095 -1.519 1.00 0.00 C ATOM 564 CG1 VAL A 42 -10.542 3.439 -1.755 1.00 0.00 C ATOM 565 CG2 VAL A 42 -8.492 2.449 -2.779 1.00 0.00 C ATOM 0 H VAL A 42 -6.628 3.045 -1.046 1.00 0.00 H new ATOM 0 HA VAL A 42 -8.374 5.060 -2.037 1.00 0.00 H new ATOM 0 HB VAL A 42 -8.993 2.401 -0.682 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.096 2.529 -1.984 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -10.956 3.900 -0.858 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.623 4.134 -2.591 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -9.047 1.540 -3.010 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -8.571 3.145 -3.614 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.444 2.201 -2.611 1.00 0.00 H new ATOM 575 N GLU A 43 -8.368 4.629 1.209 1.00 0.00 N ATOM 576 CA GLU A 43 -8.874 5.224 2.476 1.00 0.00 C ATOM 577 C GLU A 43 -8.211 6.586 2.693 1.00 0.00 C ATOM 578 O GLU A 43 -8.777 7.474 3.299 1.00 0.00 O ATOM 579 CB GLU A 43 -8.535 4.299 3.646 1.00 0.00 C ATOM 580 CG GLU A 43 -8.800 2.847 3.245 1.00 0.00 C ATOM 581 CD GLU A 43 -9.629 2.162 4.333 1.00 0.00 C ATOM 582 OE1 GLU A 43 -9.048 1.761 5.328 1.00 0.00 O ATOM 583 OE2 GLU A 43 -10.830 2.049 4.153 1.00 0.00 O ATOM 0 H GLU A 43 -7.636 3.927 1.320 1.00 0.00 H new ATOM 0 HA GLU A 43 -9.955 5.348 2.416 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.490 4.424 3.930 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.136 4.562 4.517 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.330 2.812 2.293 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.857 2.319 3.105 1.00 0.00 H new ATOM 590 N SER A 44 -7.013 6.758 2.201 1.00 0.00 N ATOM 591 CA SER A 44 -6.314 8.061 2.377 1.00 0.00 C ATOM 592 C SER A 44 -6.874 9.080 1.382 1.00 0.00 C ATOM 593 O SER A 44 -6.559 10.253 1.435 1.00 0.00 O ATOM 594 CB SER A 44 -4.817 7.875 2.125 1.00 0.00 C ATOM 595 OG SER A 44 -4.094 8.259 3.288 1.00 0.00 O ATOM 0 H SER A 44 -6.489 6.051 1.685 1.00 0.00 H new ATOM 0 HA SER A 44 -6.470 8.421 3.394 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.605 6.835 1.877 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.502 8.476 1.272 1.00 0.00 H new ATOM 0 HG SER A 44 -3.579 7.494 3.620 1.00 0.00 H new ATOM 601 N ASN A 45 -7.701 8.645 0.471 1.00 0.00 N ATOM 602 CA ASN A 45 -8.277 9.591 -0.526 1.00 0.00 C ATOM 603 C ASN A 45 -7.206 9.957 -1.554 1.00 0.00 C ATOM 604 O ASN A 45 -7.355 10.889 -2.317 1.00 0.00 O ATOM 605 CB ASN A 45 -8.749 10.857 0.189 1.00 0.00 C ATOM 606 CG ASN A 45 -10.092 11.304 -0.392 1.00 0.00 C ATOM 607 OD1 ASN A 45 -10.389 11.041 -1.540 1.00 0.00 O ATOM 608 ND2 ASN A 45 -10.922 11.975 0.359 1.00 0.00 N ATOM 0 H ASN A 45 -8.003 7.675 0.374 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.122 9.121 -1.030 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.849 10.667 1.258 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.009 11.649 0.073 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.820 12.278 -0.018 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.673 12.196 1.323 1.00 0.00 H new ATOM 615 N GLY A 46 -6.122 9.230 -1.577 1.00 0.00 N ATOM 616 CA GLY A 46 -5.039 9.538 -2.552 1.00 0.00 C ATOM 617 C GLY A 46 -4.004 10.444 -1.886 1.00 0.00 C ATOM 618 O GLY A 46 -3.186 11.057 -2.542 1.00 0.00 O ATOM 0 H GLY A 46 -5.940 8.436 -0.963 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.567 8.616 -2.892 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.455 10.027 -3.433 1.00 0.00 H new ATOM 622 N THR A 47 -4.034 10.533 -0.584 1.00 0.00 N ATOM 623 CA THR A 47 -3.052 11.399 0.127 1.00 0.00 C ATOM 624 C THR A 47 -1.895 10.538 0.643 1.00 0.00 C ATOM 625 O THR A 47 -1.098 10.970 1.452 1.00 0.00 O ATOM 626 CB THR A 47 -3.743 12.095 1.304 1.00 0.00 C ATOM 627 OG1 THR A 47 -2.914 13.144 1.783 1.00 0.00 O ATOM 628 CG2 THR A 47 -3.990 11.086 2.427 1.00 0.00 C ATOM 0 H THR A 47 -4.696 10.043 0.018 1.00 0.00 H new ATOM 0 HA THR A 47 -2.664 12.152 -0.559 1.00 0.00 H new ATOM 0 HB THR A 47 -4.697 12.505 0.973 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.001 12.810 1.904 1.00 0.00 H new ATOM 0 HG21 THR A 47 -4.482 11.585 3.262 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.626 10.281 2.059 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.038 10.672 2.760 1.00 0.00 H new ATOM 636 N LEU A 48 -1.801 9.322 0.180 1.00 0.00 N ATOM 637 CA LEU A 48 -0.700 8.430 0.641 1.00 0.00 C ATOM 638 C LEU A 48 -0.100 7.711 -0.568 1.00 0.00 C ATOM 639 O LEU A 48 -0.797 7.047 -1.307 1.00 0.00 O ATOM 640 CB LEU A 48 -1.267 7.395 1.617 1.00 0.00 C ATOM 641 CG LEU A 48 -0.171 6.405 2.013 1.00 0.00 C ATOM 642 CD1 LEU A 48 -0.072 6.332 3.537 1.00 0.00 C ATOM 643 CD2 LEU A 48 -0.514 5.019 1.462 1.00 0.00 C ATOM 0 H LEU A 48 -2.440 8.907 -0.498 1.00 0.00 H new ATOM 0 HA LEU A 48 0.071 9.019 1.139 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.658 7.893 2.504 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.100 6.865 1.156 1.00 0.00 H new ATOM 0 HG LEU A 48 0.782 6.738 1.602 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.710 5.626 3.817 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.170 7.318 3.934 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.025 6.000 3.948 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.267 4.312 1.744 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.468 4.689 1.874 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.585 5.067 0.375 1.00 0.00 H new ATOM 655 N THR A 49 1.186 7.827 -0.780 1.00 0.00 N ATOM 656 CA THR A 49 1.793 7.128 -1.950 1.00 0.00 C ATOM 657 C THR A 49 3.225 6.693 -1.649 1.00 0.00 C ATOM 658 O THR A 49 4.019 7.427 -1.100 1.00 0.00 O ATOM 659 CB THR A 49 1.809 8.033 -3.173 1.00 0.00 C ATOM 660 OG1 THR A 49 2.371 9.291 -2.828 1.00 0.00 O ATOM 661 CG2 THR A 49 0.385 8.226 -3.695 1.00 0.00 C ATOM 0 H THR A 49 1.832 8.366 -0.204 1.00 0.00 H new ATOM 0 HA THR A 49 1.181 6.249 -2.151 1.00 0.00 H new ATOM 0 HB THR A 49 2.414 7.571 -3.954 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.382 9.872 -3.617 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.403 8.875 -4.571 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.036 7.259 -3.969 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.229 8.682 -2.918 1.00 0.00 H new ATOM 669 N LEU A 50 3.543 5.497 -2.039 1.00 0.00 N ATOM 670 CA LEU A 50 4.905 4.930 -1.820 1.00 0.00 C ATOM 671 C LEU A 50 5.982 5.996 -2.000 1.00 0.00 C ATOM 672 O LEU A 50 5.970 6.764 -2.941 1.00 0.00 O ATOM 673 CB LEU A 50 5.137 3.802 -2.829 1.00 0.00 C ATOM 674 CG LEU A 50 6.575 3.292 -2.719 1.00 0.00 C ATOM 675 CD1 LEU A 50 6.688 2.324 -1.539 1.00 0.00 C ATOM 676 CD2 LEU A 50 6.953 2.564 -4.011 1.00 0.00 C ATOM 0 H LEU A 50 2.899 4.866 -2.516 1.00 0.00 H new ATOM 0 HA LEU A 50 4.967 4.552 -0.799 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.438 2.987 -2.643 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.946 4.162 -3.840 1.00 0.00 H new ATOM 0 HG LEU A 50 7.248 4.135 -2.561 1.00 0.00 H new ATOM 0 HD11 LEU A 50 7.713 1.962 -1.462 1.00 0.00 H new ATOM 0 HD12 LEU A 50 6.416 2.840 -0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.016 1.480 -1.695 1.00 0.00 H new ATOM 0 HD21 LEU A 50 7.977 2.199 -3.937 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.278 1.722 -4.165 1.00 0.00 H new ATOM 0 HD23 LEU A 50 6.873 3.252 -4.853 1.00 0.00 H new ATOM 688 N SER A 51 6.932 6.021 -1.105 1.00 0.00 N ATOM 689 CA SER A 51 8.044 7.003 -1.207 1.00 0.00 C ATOM 690 C SER A 51 9.369 6.265 -1.003 1.00 0.00 C ATOM 691 O SER A 51 10.427 6.864 -0.971 1.00 0.00 O ATOM 692 CB SER A 51 7.895 8.070 -0.128 1.00 0.00 C ATOM 693 OG SER A 51 8.666 9.210 -0.486 1.00 0.00 O ATOM 0 H SER A 51 6.984 5.396 -0.301 1.00 0.00 H new ATOM 0 HA SER A 51 8.022 7.480 -2.187 1.00 0.00 H new ATOM 0 HB2 SER A 51 6.847 8.346 -0.016 1.00 0.00 H new ATOM 0 HB3 SER A 51 8.227 7.680 0.834 1.00 0.00 H new ATOM 0 HG SER A 51 9.547 8.922 -0.804 1.00 0.00 H new ATOM 699 N HIS A 52 9.316 4.968 -0.859 1.00 0.00 N ATOM 700 CA HIS A 52 10.546 4.182 -0.650 1.00 0.00 C ATOM 701 C HIS A 52 10.133 2.712 -0.555 1.00 0.00 C ATOM 702 O HIS A 52 9.298 2.342 0.239 1.00 0.00 O ATOM 703 CB HIS A 52 11.251 4.661 0.639 1.00 0.00 C ATOM 704 CG HIS A 52 11.759 3.492 1.450 1.00 0.00 C ATOM 705 ND1 HIS A 52 12.285 2.355 0.857 1.00 0.00 N ATOM 706 CD2 HIS A 52 11.777 3.252 2.799 1.00 0.00 C ATOM 707 CE1 HIS A 52 12.583 1.487 1.835 1.00 0.00 C ATOM 708 NE2 HIS A 52 12.299 1.985 3.041 1.00 0.00 N ATOM 0 H HIS A 52 8.456 4.420 -0.879 1.00 0.00 H new ATOM 0 HA HIS A 52 11.251 4.310 -1.471 1.00 0.00 H new ATOM 0 HB2 HIS A 52 12.083 5.316 0.380 1.00 0.00 H new ATOM 0 HB3 HIS A 52 10.557 5.249 1.239 1.00 0.00 H new ATOM 0 HD1 HIS A 52 12.421 2.205 -0.143 1.00 0.00 H new ATOM 0 HD2 HIS A 52 11.438 3.941 3.558 1.00 0.00 H new ATOM 0 HE1 HIS A 52 13.001 0.506 1.668 1.00 0.00 H new ATOM 716 N PHE A 53 10.712 1.895 -1.381 1.00 0.00 N ATOM 717 CA PHE A 53 10.392 0.432 -1.395 1.00 0.00 C ATOM 718 C PHE A 53 9.990 -0.060 0.003 1.00 0.00 C ATOM 719 O PHE A 53 10.391 0.474 1.014 1.00 0.00 O ATOM 720 CB PHE A 53 11.611 -0.352 -1.878 1.00 0.00 C ATOM 721 CG PHE A 53 11.244 -1.119 -3.126 1.00 0.00 C ATOM 722 CD1 PHE A 53 10.563 -0.477 -4.167 1.00 0.00 C ATOM 723 CD2 PHE A 53 11.578 -2.474 -3.239 1.00 0.00 C ATOM 724 CE1 PHE A 53 10.220 -1.187 -5.322 1.00 0.00 C ATOM 725 CE2 PHE A 53 11.235 -3.184 -4.395 1.00 0.00 C ATOM 726 CZ PHE A 53 10.555 -2.542 -5.437 1.00 0.00 C ATOM 0 H PHE A 53 11.412 2.180 -2.067 1.00 0.00 H new ATOM 0 HA PHE A 53 9.552 0.272 -2.071 1.00 0.00 H new ATOM 0 HB2 PHE A 53 12.438 0.328 -2.084 1.00 0.00 H new ATOM 0 HB3 PHE A 53 11.949 -1.038 -1.101 1.00 0.00 H new ATOM 0 HD1 PHE A 53 10.302 0.567 -4.078 1.00 0.00 H new ATOM 0 HD2 PHE A 53 12.100 -2.971 -2.435 1.00 0.00 H new ATOM 0 HE1 PHE A 53 9.697 -0.690 -6.126 1.00 0.00 H new ATOM 0 HE2 PHE A 53 11.495 -4.228 -4.484 1.00 0.00 H new ATOM 0 HZ PHE A 53 10.289 -3.091 -6.328 1.00 0.00 H new ATOM 736 N GLY A 54 9.177 -1.076 0.039 1.00 0.00 N ATOM 737 CA GLY A 54 8.680 -1.641 1.329 1.00 0.00 C ATOM 738 C GLY A 54 9.754 -1.600 2.415 1.00 0.00 C ATOM 739 O GLY A 54 9.686 -0.797 3.321 1.00 0.00 O ATOM 0 H GLY A 54 8.826 -1.553 -0.792 1.00 0.00 H new ATOM 0 HA2 GLY A 54 7.806 -1.079 1.660 1.00 0.00 H new ATOM 0 HA3 GLY A 54 8.357 -2.671 1.175 1.00 0.00 H new ATOM 743 N LYS A 55 10.717 -2.486 2.343 1.00 0.00 N ATOM 744 CA LYS A 55 11.796 -2.555 3.382 1.00 0.00 C ATOM 745 C LYS A 55 12.073 -1.179 4.002 1.00 0.00 C ATOM 746 O LYS A 55 12.947 -0.457 3.565 1.00 0.00 O ATOM 747 CB LYS A 55 13.081 -3.087 2.744 1.00 0.00 C ATOM 748 CG LYS A 55 13.406 -2.269 1.492 1.00 0.00 C ATOM 749 CD LYS A 55 14.900 -1.935 1.468 1.00 0.00 C ATOM 750 CE LYS A 55 15.720 -3.222 1.594 1.00 0.00 C ATOM 751 NZ LYS A 55 16.334 -3.290 2.950 1.00 0.00 N ATOM 0 H LYS A 55 10.804 -3.176 1.597 1.00 0.00 H new ATOM 0 HA LYS A 55 11.458 -3.223 4.174 1.00 0.00 H new ATOM 0 HB2 LYS A 55 13.905 -3.026 3.455 1.00 0.00 H new ATOM 0 HB3 LYS A 55 12.962 -4.139 2.483 1.00 0.00 H new ATOM 0 HG2 LYS A 55 13.135 -2.831 0.598 1.00 0.00 H new ATOM 0 HG3 LYS A 55 12.818 -1.351 1.483 1.00 0.00 H new ATOM 0 HD2 LYS A 55 15.152 -1.421 0.540 1.00 0.00 H new ATOM 0 HD3 LYS A 55 15.144 -1.256 2.285 1.00 0.00 H new ATOM 0 HE2 LYS A 55 15.082 -4.090 1.428 1.00 0.00 H new ATOM 0 HE3 LYS A 55 16.497 -3.247 0.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 17.366 -3.190 2.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 15.957 -2.522 3.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 16.108 -4.206 3.388 1.00 0.00 H new ATOM 765 N CYS A 56 11.344 -0.819 5.028 1.00 0.00 N ATOM 766 CA CYS A 56 11.576 0.498 5.688 1.00 0.00 C ATOM 767 C CYS A 56 12.418 0.291 6.947 1.00 0.00 C ATOM 768 O CYS A 56 12.263 -0.743 7.576 1.00 0.00 O ATOM 769 CB CYS A 56 10.234 1.129 6.073 1.00 0.00 C ATOM 770 SG CYS A 56 9.856 2.493 4.946 1.00 0.00 S ATOM 771 OXT CYS A 56 13.203 1.170 7.262 1.00 0.00 O ATOM 0 H CYS A 56 10.598 -1.382 5.436 1.00 0.00 H new ATOM 0 HA CYS A 56 12.100 1.160 4.998 1.00 0.00 H new ATOM 0 HB2 CYS A 56 9.443 0.380 6.031 1.00 0.00 H new ATOM 0 HB3 CYS A 56 10.274 1.493 7.100 1.00 0.00 H new