USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 309 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.0897 (180deg=0) USER MOD Single : A 2 SER OG : rot -5:sc= 0.968 USER MOD Single : A 3 SER OG : rot 20:sc= 0.213 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -51:sc= 0.31 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= 0.0674 (180deg=-0.169) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0405 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0108 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.115 X(o=-0.12,f=-0.0074) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -163:sc= -0.0215 (180deg=-0.284) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.891 -27.227 6.472 1.00 0.00 N ATOM 2 CA GLY A 1 -0.106 -26.176 6.548 1.00 0.00 C ATOM 3 C GLY A 1 -1.513 -26.721 6.696 1.00 0.00 C ATOM 4 O GLY A 1 -1.704 -27.921 6.891 1.00 0.00 O ATOM 0 H1 GLY A 1 1.584 -27.104 7.238 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.428 -28.153 6.570 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.377 -27.179 5.554 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.119 -25.526 7.394 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.050 -25.561 5.650 1.00 0.00 H new ATOM 8 N SER A 2 -2.501 -25.836 6.605 1.00 0.00 N ATOM 9 CA SER A 2 -3.898 -26.235 6.735 1.00 0.00 C ATOM 10 C SER A 2 -4.822 -25.181 6.132 1.00 0.00 C ATOM 11 O SER A 2 -4.522 -23.988 6.159 1.00 0.00 O ATOM 12 CB SER A 2 -4.252 -26.457 8.207 1.00 0.00 C ATOM 13 OG SER A 2 -3.594 -27.602 8.722 1.00 0.00 O ATOM 0 H SER A 2 -2.360 -24.839 6.442 1.00 0.00 H new ATOM 0 HA SER A 2 -4.036 -27.169 6.190 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.970 -25.579 8.789 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.331 -26.576 8.311 1.00 0.00 H new ATOM 0 HG SER A 2 -3.119 -28.060 7.997 1.00 0.00 H new ATOM 19 N SER A 3 -5.947 -25.632 5.587 1.00 0.00 N ATOM 20 CA SER A 3 -6.914 -24.730 4.972 1.00 0.00 C ATOM 21 C SER A 3 -8.333 -25.272 5.120 1.00 0.00 C ATOM 22 O SER A 3 -8.578 -26.462 4.927 1.00 0.00 O ATOM 23 CB SER A 3 -6.585 -24.527 3.492 1.00 0.00 C ATOM 24 OG SER A 3 -5.567 -23.556 3.325 1.00 0.00 O ATOM 0 H SER A 3 -6.212 -26.617 5.559 1.00 0.00 H new ATOM 0 HA SER A 3 -6.855 -23.770 5.485 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.265 -25.473 3.054 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.481 -24.215 2.956 1.00 0.00 H new ATOM 0 HG SER A 3 -5.073 -23.452 4.165 1.00 0.00 H new ATOM 30 N GLY A 4 -9.264 -24.389 5.465 1.00 0.00 N ATOM 31 CA GLY A 4 -10.647 -24.796 5.633 1.00 0.00 C ATOM 32 C GLY A 4 -11.620 -23.658 5.396 1.00 0.00 C ATOM 33 O GLY A 4 -11.221 -22.495 5.330 1.00 0.00 O ATOM 0 H GLY A 4 -9.086 -23.399 5.631 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.869 -25.610 4.943 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.788 -25.186 6.641 1.00 0.00 H new ATOM 37 N SER A 5 -12.899 -23.993 5.265 1.00 0.00 N ATOM 38 CA SER A 5 -13.931 -22.990 5.028 1.00 0.00 C ATOM 39 C SER A 5 -15.060 -23.121 6.046 1.00 0.00 C ATOM 40 O SER A 5 -16.096 -23.724 5.767 1.00 0.00 O ATOM 41 CB SER A 5 -14.490 -23.129 3.610 1.00 0.00 C ATOM 42 OG SER A 5 -13.451 -23.098 2.647 1.00 0.00 O ATOM 0 H SER A 5 -13.246 -24.951 5.319 1.00 0.00 H new ATOM 0 HA SER A 5 -13.478 -22.005 5.138 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.042 -24.065 3.524 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.196 -22.322 3.414 1.00 0.00 H new ATOM 0 HG SER A 5 -13.834 -23.190 1.750 1.00 0.00 H new ATOM 48 N SER A 6 -14.851 -22.551 7.228 1.00 0.00 N ATOM 49 CA SER A 6 -15.848 -22.606 8.291 1.00 0.00 C ATOM 50 C SER A 6 -16.314 -21.204 8.671 1.00 0.00 C ATOM 51 O SER A 6 -16.469 -20.887 9.850 1.00 0.00 O ATOM 52 CB SER A 6 -15.276 -23.316 9.519 1.00 0.00 C ATOM 53 OG SER A 6 -16.293 -23.596 10.466 1.00 0.00 O ATOM 0 H SER A 6 -14.000 -22.046 7.474 1.00 0.00 H new ATOM 0 HA SER A 6 -16.706 -23.168 7.922 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.793 -24.244 9.214 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.508 -22.693 9.978 1.00 0.00 H new ATOM 0 HG SER A 6 -16.802 -22.779 10.650 1.00 0.00 H new ATOM 59 N GLY A 7 -16.537 -20.367 7.662 1.00 0.00 N ATOM 60 CA GLY A 7 -16.983 -19.008 7.910 1.00 0.00 C ATOM 61 C GLY A 7 -16.132 -17.979 7.194 1.00 0.00 C ATOM 62 O GLY A 7 -14.903 -18.057 7.211 1.00 0.00 O ATOM 0 H GLY A 7 -16.417 -20.606 6.678 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -18.019 -18.905 7.589 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.960 -18.811 8.982 1.00 0.00 H new ATOM 66 N THR A 8 -16.786 -17.009 6.561 1.00 0.00 N ATOM 67 CA THR A 8 -16.081 -15.961 5.834 1.00 0.00 C ATOM 68 C THR A 8 -15.097 -15.230 6.739 1.00 0.00 C ATOM 69 O THR A 8 -15.264 -15.198 7.957 1.00 0.00 O ATOM 70 CB THR A 8 -17.063 -14.939 5.230 1.00 0.00 C ATOM 71 OG1 THR A 8 -17.844 -14.338 6.269 1.00 0.00 O ATOM 72 CG2 THR A 8 -17.983 -15.605 4.218 1.00 0.00 C ATOM 0 H THR A 8 -17.803 -16.928 6.538 1.00 0.00 H new ATOM 0 HA THR A 8 -15.534 -16.449 5.027 1.00 0.00 H new ATOM 0 HB THR A 8 -16.484 -14.170 4.719 1.00 0.00 H new ATOM 0 HG1 THR A 8 -18.465 -13.688 5.878 1.00 0.00 H new ATOM 0 HG21 THR A 8 -18.667 -14.864 3.805 1.00 0.00 H new ATOM 0 HG22 THR A 8 -17.387 -16.037 3.414 1.00 0.00 H new ATOM 0 HG23 THR A 8 -18.555 -16.393 4.709 1.00 0.00 H new ATOM 80 N GLY A 9 -14.068 -14.642 6.135 1.00 0.00 N ATOM 81 CA GLY A 9 -13.072 -13.918 6.902 1.00 0.00 C ATOM 82 C GLY A 9 -12.263 -12.963 6.047 1.00 0.00 C ATOM 83 O GLY A 9 -12.104 -11.793 6.393 1.00 0.00 O ATOM 0 H GLY A 9 -13.907 -14.655 5.128 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.566 -13.359 7.697 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.400 -14.629 7.382 1.00 0.00 H new ATOM 87 N GLU A 10 -11.748 -13.464 4.928 1.00 0.00 N ATOM 88 CA GLU A 10 -10.949 -12.646 4.023 1.00 0.00 C ATOM 89 C GLU A 10 -11.662 -11.337 3.700 1.00 0.00 C ATOM 90 O GLU A 10 -12.891 -11.267 3.709 1.00 0.00 O ATOM 91 CB GLU A 10 -10.656 -13.413 2.732 1.00 0.00 C ATOM 92 CG GLU A 10 -9.780 -14.638 2.936 1.00 0.00 C ATOM 93 CD GLU A 10 -10.546 -15.813 3.512 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.751 -15.941 3.209 1.00 0.00 O ATOM 95 OE2 GLU A 10 -9.942 -16.604 4.266 1.00 0.00 O ATOM 0 H GLU A 10 -11.870 -14.431 4.627 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.007 -12.413 4.520 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.599 -13.722 2.281 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.169 -12.743 2.024 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.340 -14.928 1.982 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.956 -14.384 3.603 1.00 0.00 H new ATOM 102 N LYS A 11 -10.881 -10.300 3.415 1.00 0.00 N ATOM 103 CA LYS A 11 -11.436 -8.991 3.088 1.00 0.00 C ATOM 104 C LYS A 11 -10.857 -8.468 1.777 1.00 0.00 C ATOM 105 O LYS A 11 -9.686 -8.676 1.460 1.00 0.00 O ATOM 106 CB LYS A 11 -11.151 -7.997 4.216 1.00 0.00 C ATOM 107 CG LYS A 11 -11.921 -8.289 5.492 1.00 0.00 C ATOM 108 CD LYS A 11 -11.154 -7.834 6.723 1.00 0.00 C ATOM 109 CE LYS A 11 -10.198 -8.911 7.213 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.215 -8.375 8.194 1.00 0.00 N ATOM 0 H LYS A 11 -9.862 -10.341 3.404 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.514 -9.099 2.972 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.083 -8.006 4.436 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.398 -6.992 3.874 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.887 -7.786 5.458 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.120 -9.358 5.561 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.595 -6.928 6.490 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.856 -7.580 7.517 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.766 -9.719 7.673 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.666 -9.339 6.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.322 -8.903 8.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.041 -7.369 7.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.594 -8.478 9.157 1.00 0.00 H new ATOM 124 N PRO A 12 -11.696 -7.770 0.996 1.00 0.00 N ATOM 125 CA PRO A 12 -11.288 -7.201 -0.292 1.00 0.00 C ATOM 126 C PRO A 12 -10.316 -6.038 -0.130 1.00 0.00 C ATOM 127 O PRO A 12 -9.890 -5.431 -1.113 1.00 0.00 O ATOM 128 CB PRO A 12 -12.608 -6.714 -0.897 1.00 0.00 C ATOM 129 CG PRO A 12 -13.493 -6.465 0.274 1.00 0.00 C ATOM 130 CD PRO A 12 -13.105 -7.484 1.311 1.00 0.00 C ATOM 0 HA PRO A 12 -10.761 -7.928 -0.911 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.464 -5.807 -1.484 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.037 -7.461 -1.565 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.361 -5.452 0.654 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.543 -6.568 -0.001 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.220 -7.093 2.322 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.722 -8.380 1.244 1.00 0.00 H new ATOM 138 N TYR A 13 -9.967 -5.734 1.115 1.00 0.00 N ATOM 139 CA TYR A 13 -9.045 -4.642 1.405 1.00 0.00 C ATOM 140 C TYR A 13 -7.779 -5.162 2.079 1.00 0.00 C ATOM 141 O TYR A 13 -7.820 -5.653 3.206 1.00 0.00 O ATOM 142 CB TYR A 13 -9.720 -3.600 2.299 1.00 0.00 C ATOM 143 CG TYR A 13 -11.160 -3.325 1.927 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.507 -2.963 0.632 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.174 -3.429 2.872 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.820 -2.711 0.288 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.490 -3.179 2.537 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.809 -2.820 1.244 1.00 0.00 C ATOM 149 OH TYR A 13 -15.119 -2.570 0.905 1.00 0.00 O ATOM 0 H TYR A 13 -10.308 -6.228 1.939 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.767 -4.175 0.460 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.679 -3.940 3.334 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.156 -2.669 2.247 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.736 -2.877 -0.119 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.928 -3.710 3.885 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.072 -2.430 -0.724 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.266 -3.264 3.284 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.690 -2.692 1.692 1.00 0.00 H new ATOM 159 N GLU A 14 -6.655 -5.050 1.378 1.00 0.00 N ATOM 160 CA GLU A 14 -5.376 -5.509 1.908 1.00 0.00 C ATOM 161 C GLU A 14 -4.258 -4.532 1.554 1.00 0.00 C ATOM 162 O GLU A 14 -4.246 -3.951 0.468 1.00 0.00 O ATOM 163 CB GLU A 14 -5.043 -6.900 1.364 1.00 0.00 C ATOM 164 CG GLU A 14 -4.127 -7.705 2.270 1.00 0.00 C ATOM 165 CD GLU A 14 -3.938 -9.131 1.790 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.741 -10.001 2.184 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.985 -9.375 1.021 1.00 0.00 O ATOM 0 H GLU A 14 -6.604 -4.646 0.443 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.460 -5.561 2.994 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.970 -7.454 1.214 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.573 -6.795 0.386 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.156 -7.213 2.328 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.539 -7.717 3.279 1.00 0.00 H new ATOM 174 N CYS A 15 -3.321 -4.354 2.479 1.00 0.00 N ATOM 175 CA CYS A 15 -2.199 -3.448 2.268 1.00 0.00 C ATOM 176 C CYS A 15 -1.162 -4.073 1.338 1.00 0.00 C ATOM 177 O CYS A 15 -0.642 -5.155 1.608 1.00 0.00 O ATOM 178 CB CYS A 15 -1.549 -3.086 3.605 1.00 0.00 C ATOM 179 SG CYS A 15 -0.193 -1.878 3.470 1.00 0.00 S ATOM 0 H CYS A 15 -3.317 -4.826 3.383 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.581 -2.541 1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.313 -2.686 4.271 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.166 -3.995 4.069 1.00 0.00 H new ATOM 184 N LYS A 16 -0.866 -3.382 0.242 1.00 0.00 N ATOM 185 CA LYS A 16 0.109 -3.867 -0.727 1.00 0.00 C ATOM 186 C LYS A 16 1.517 -3.414 -0.355 1.00 0.00 C ATOM 187 O LYS A 16 2.409 -3.373 -1.202 1.00 0.00 O ATOM 188 CB LYS A 16 -0.245 -3.367 -2.130 1.00 0.00 C ATOM 189 CG LYS A 16 0.430 -4.151 -3.243 1.00 0.00 C ATOM 190 CD LYS A 16 -0.358 -4.068 -4.540 1.00 0.00 C ATOM 191 CE LYS A 16 0.019 -2.832 -5.342 1.00 0.00 C ATOM 192 NZ LYS A 16 -0.504 -2.894 -6.735 1.00 0.00 N ATOM 0 H LYS A 16 -1.288 -2.484 0.003 1.00 0.00 H new ATOM 0 HA LYS A 16 0.083 -4.957 -0.718 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.326 -3.419 -2.264 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.036 -2.317 -2.214 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.437 -3.765 -3.402 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.532 -5.194 -2.944 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.173 -4.961 -5.137 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.425 -4.048 -4.318 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.373 -1.944 -4.846 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.104 -2.731 -5.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.226 -2.034 -7.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.110 -3.727 -7.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.541 -2.964 -6.714 1.00 0.00 H new ATOM 206 N GLU A 17 1.709 -3.077 0.916 1.00 0.00 N ATOM 207 CA GLU A 17 3.010 -2.628 1.399 1.00 0.00 C ATOM 208 C GLU A 17 3.598 -3.630 2.389 1.00 0.00 C ATOM 209 O GLU A 17 4.813 -3.814 2.455 1.00 0.00 O ATOM 210 CB GLU A 17 2.887 -1.254 2.060 1.00 0.00 C ATOM 211 CG GLU A 17 1.946 -0.310 1.330 1.00 0.00 C ATOM 212 CD GLU A 17 2.633 0.451 0.213 1.00 0.00 C ATOM 213 OE1 GLU A 17 2.950 -0.171 -0.822 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.853 1.670 0.375 1.00 0.00 O ATOM 0 H GLU A 17 0.981 -3.106 1.630 1.00 0.00 H new ATOM 0 HA GLU A 17 3.681 -2.553 0.543 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.537 -1.383 3.084 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.875 -0.797 2.116 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.114 -0.880 0.918 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.525 0.399 2.042 1.00 0.00 H new ATOM 221 N CYS A 18 2.726 -4.275 3.157 1.00 0.00 N ATOM 222 CA CYS A 18 3.157 -5.257 4.145 1.00 0.00 C ATOM 223 C CYS A 18 2.338 -6.540 4.029 1.00 0.00 C ATOM 224 O CYS A 18 2.880 -7.642 4.090 1.00 0.00 O ATOM 225 CB CYS A 18 3.027 -4.682 5.556 1.00 0.00 C ATOM 226 SG CYS A 18 1.316 -4.294 6.047 1.00 0.00 S ATOM 0 H CYS A 18 1.717 -4.135 3.114 1.00 0.00 H new ATOM 0 HA CYS A 18 4.203 -5.495 3.952 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.445 -5.395 6.267 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.628 -3.775 5.624 1.00 0.00 H new ATOM 231 N GLY A 19 1.028 -6.386 3.861 1.00 0.00 N ATOM 232 CA GLY A 19 0.155 -7.539 3.739 1.00 0.00 C ATOM 233 C GLY A 19 -0.827 -7.647 4.889 1.00 0.00 C ATOM 234 O GLY A 19 -0.901 -8.679 5.557 1.00 0.00 O ATOM 0 H GLY A 19 0.556 -5.483 3.807 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.395 -7.477 2.800 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.759 -8.445 3.695 1.00 0.00 H new ATOM 238 N LYS A 20 -1.582 -6.579 5.122 1.00 0.00 N ATOM 239 CA LYS A 20 -2.564 -6.557 6.200 1.00 0.00 C ATOM 240 C LYS A 20 -3.953 -6.224 5.663 1.00 0.00 C ATOM 241 O LYS A 20 -4.133 -5.237 4.950 1.00 0.00 O ATOM 242 CB LYS A 20 -2.160 -5.536 7.266 1.00 0.00 C ATOM 243 CG LYS A 20 -2.812 -5.776 8.616 1.00 0.00 C ATOM 244 CD LYS A 20 -2.306 -4.796 9.661 1.00 0.00 C ATOM 245 CE LYS A 20 -1.074 -5.331 10.376 1.00 0.00 C ATOM 246 NZ LYS A 20 -0.664 -4.453 11.506 1.00 0.00 N ATOM 0 H LYS A 20 -1.533 -5.717 4.579 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.595 -7.549 6.650 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.077 -5.558 7.386 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.422 -4.537 6.918 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.894 -5.682 8.521 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.609 -6.796 8.943 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.067 -3.845 9.184 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.094 -4.599 10.388 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.279 -6.334 10.751 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.251 -5.418 9.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.179 -4.852 11.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.444 -3.503 11.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.440 -4.390 12.196 1.00 0.00 H new ATOM 260 N ALA A 21 -4.931 -7.053 6.011 1.00 0.00 N ATOM 261 CA ALA A 21 -6.304 -6.845 5.567 1.00 0.00 C ATOM 262 C ALA A 21 -7.130 -6.153 6.646 1.00 0.00 C ATOM 263 O ALA A 21 -7.012 -6.467 7.830 1.00 0.00 O ATOM 264 CB ALA A 21 -6.941 -8.171 5.180 1.00 0.00 C ATOM 0 H ALA A 21 -4.798 -7.876 6.599 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.282 -6.197 4.691 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.966 -8.000 4.851 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.371 -8.626 4.370 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.944 -8.839 6.042 1.00 0.00 H new ATOM 270 N PHE A 22 -7.968 -5.209 6.229 1.00 0.00 N ATOM 271 CA PHE A 22 -8.813 -4.471 7.160 1.00 0.00 C ATOM 272 C PHE A 22 -10.282 -4.574 6.759 1.00 0.00 C ATOM 273 O PHE A 22 -10.640 -4.338 5.606 1.00 0.00 O ATOM 274 CB PHE A 22 -8.389 -3.002 7.213 1.00 0.00 C ATOM 275 CG PHE A 22 -6.926 -2.810 7.491 1.00 0.00 C ATOM 276 CD1 PHE A 22 -5.990 -2.949 6.478 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.485 -2.492 8.766 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.643 -2.773 6.731 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.139 -2.314 9.024 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.217 -2.456 8.006 1.00 0.00 C ATOM 0 H PHE A 22 -8.080 -4.937 5.252 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.692 -4.912 8.149 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.636 -2.527 6.264 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.967 -2.493 7.984 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.317 -3.198 5.479 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.201 -2.382 9.567 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.924 -2.883 5.933 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.808 -2.064 10.021 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.165 -2.319 8.206 1.00 0.00 H new ATOM 290 N SER A 23 -11.128 -4.929 7.721 1.00 0.00 N ATOM 291 CA SER A 23 -12.557 -5.068 7.469 1.00 0.00 C ATOM 292 C SER A 23 -13.112 -3.823 6.784 1.00 0.00 C ATOM 293 O SER A 23 -13.900 -3.918 5.844 1.00 0.00 O ATOM 294 CB SER A 23 -13.306 -5.319 8.779 1.00 0.00 C ATOM 295 OG SER A 23 -13.209 -4.201 9.644 1.00 0.00 O ATOM 0 H SER A 23 -10.848 -5.126 8.682 1.00 0.00 H new ATOM 0 HA SER A 23 -12.702 -5.921 6.807 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.354 -5.529 8.568 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.897 -6.201 9.272 1.00 0.00 H new ATOM 0 HG SER A 23 -13.697 -4.386 10.473 1.00 0.00 H new ATOM 301 N GLN A 24 -12.693 -2.656 7.262 1.00 0.00 N ATOM 302 CA GLN A 24 -13.147 -1.391 6.697 1.00 0.00 C ATOM 303 C GLN A 24 -12.036 -0.722 5.896 1.00 0.00 C ATOM 304 O GLN A 24 -10.854 -0.861 6.215 1.00 0.00 O ATOM 305 CB GLN A 24 -13.627 -0.455 7.807 1.00 0.00 C ATOM 306 CG GLN A 24 -15.019 -0.783 8.321 1.00 0.00 C ATOM 307 CD GLN A 24 -15.210 -0.400 9.776 1.00 0.00 C ATOM 308 OE1 GLN A 24 -14.560 -0.950 10.665 1.00 0.00 O ATOM 309 NE2 GLN A 24 -16.105 0.549 10.025 1.00 0.00 N ATOM 0 H GLN A 24 -12.040 -2.560 8.039 1.00 0.00 H new ATOM 0 HA GLN A 24 -13.978 -1.601 6.024 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.923 -0.499 8.638 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.618 0.570 7.436 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.759 -0.263 7.712 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -15.203 -1.851 8.203 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.621 0.978 9.257 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -16.276 0.849 10.985 1.00 0.00 H new ATOM 318 N THR A 25 -12.421 0.006 4.852 1.00 0.00 N ATOM 319 CA THR A 25 -11.457 0.696 4.004 1.00 0.00 C ATOM 320 C THR A 25 -10.688 1.751 4.792 1.00 0.00 C ATOM 321 O THR A 25 -9.456 1.769 4.787 1.00 0.00 O ATOM 322 CB THR A 25 -12.146 1.371 2.803 1.00 0.00 C ATOM 323 OG1 THR A 25 -13.255 2.158 3.253 1.00 0.00 O ATOM 324 CG2 THR A 25 -12.629 0.331 1.803 1.00 0.00 C ATOM 0 H THR A 25 -13.394 0.133 4.574 1.00 0.00 H new ATOM 0 HA THR A 25 -10.762 -0.059 3.637 1.00 0.00 H new ATOM 0 HB THR A 25 -11.419 2.017 2.310 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.687 2.585 2.484 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.112 0.831 0.963 1.00 0.00 H new ATOM 0 HG22 THR A 25 -11.779 -0.248 1.441 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.342 -0.336 2.288 1.00 0.00 H new ATOM 332 N THR A 26 -11.421 2.629 5.469 1.00 0.00 N ATOM 333 CA THR A 26 -10.807 3.687 6.261 1.00 0.00 C ATOM 334 C THR A 26 -9.637 3.154 7.079 1.00 0.00 C ATOM 335 O THR A 26 -8.644 3.851 7.290 1.00 0.00 O ATOM 336 CB THR A 26 -11.828 4.341 7.211 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.216 5.428 7.915 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.368 3.326 8.207 1.00 0.00 C ATOM 0 H THR A 26 -12.441 2.628 5.485 1.00 0.00 H new ATOM 0 HA THR A 26 -10.443 4.437 5.559 1.00 0.00 H new ATOM 0 HB THR A 26 -12.658 4.717 6.613 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.872 5.839 8.516 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.087 3.811 8.867 1.00 0.00 H new ATOM 0 HG22 THR A 26 -12.859 2.515 7.670 1.00 0.00 H new ATOM 0 HG23 THR A 26 -11.546 2.924 8.799 1.00 0.00 H new ATOM 346 N HIS A 27 -9.760 1.912 7.539 1.00 0.00 N ATOM 347 CA HIS A 27 -8.710 1.284 8.334 1.00 0.00 C ATOM 348 C HIS A 27 -7.443 1.092 7.506 1.00 0.00 C ATOM 349 O HIS A 27 -6.334 1.332 7.985 1.00 0.00 O ATOM 350 CB HIS A 27 -9.189 -0.063 8.875 1.00 0.00 C ATOM 351 CG HIS A 27 -9.901 0.038 10.189 1.00 0.00 C ATOM 352 ND1 HIS A 27 -10.202 -1.059 10.968 1.00 0.00 N ATOM 353 CD2 HIS A 27 -10.371 1.115 10.860 1.00 0.00 C ATOM 354 CE1 HIS A 27 -10.828 -0.661 12.061 1.00 0.00 C ATOM 355 NE2 HIS A 27 -10.942 0.654 12.021 1.00 0.00 N ATOM 0 H HIS A 27 -10.575 1.321 7.375 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.479 1.942 9.171 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -9.855 -0.522 8.145 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.331 -0.726 8.986 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.309 2.145 10.542 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.186 -1.302 12.853 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.382 1.233 12.736 1.00 0.00 H new ATOM 363 N LEU A 28 -7.615 0.658 6.263 1.00 0.00 N ATOM 364 CA LEU A 28 -6.485 0.432 5.368 1.00 0.00 C ATOM 365 C LEU A 28 -5.889 1.756 4.898 1.00 0.00 C ATOM 366 O LEU A 28 -4.689 1.993 5.039 1.00 0.00 O ATOM 367 CB LEU A 28 -6.922 -0.400 4.161 1.00 0.00 C ATOM 368 CG LEU A 28 -5.963 -0.410 2.970 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.682 -1.150 3.322 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.629 -1.041 1.755 1.00 0.00 C ATOM 0 H LEU A 28 -8.526 0.455 5.851 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.720 -0.114 5.920 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.073 -1.428 4.489 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.889 -0.029 3.820 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.707 0.621 2.725 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.012 -1.147 2.462 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.196 -0.656 4.163 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.919 -2.179 3.593 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.932 -1.040 0.917 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.914 -2.067 1.988 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.518 -0.469 1.489 1.00 0.00 H new ATOM 382 N ILE A 29 -6.737 2.615 4.342 1.00 0.00 N ATOM 383 CA ILE A 29 -6.295 3.916 3.855 1.00 0.00 C ATOM 384 C ILE A 29 -5.407 4.614 4.880 1.00 0.00 C ATOM 385 O ILE A 29 -4.368 5.175 4.535 1.00 0.00 O ATOM 386 CB ILE A 29 -7.490 4.828 3.522 1.00 0.00 C ATOM 387 CG1 ILE A 29 -8.366 4.185 2.445 1.00 0.00 C ATOM 388 CG2 ILE A 29 -7.002 6.196 3.070 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.708 4.861 2.275 1.00 0.00 C ATOM 0 H ILE A 29 -7.733 2.434 4.218 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.722 3.735 2.945 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.091 4.958 4.422 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.834 4.208 1.494 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.526 3.136 2.696 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.858 6.829 2.838 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.416 6.655 3.867 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.381 6.085 2.181 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.275 4.353 1.495 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.260 4.815 3.214 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.557 5.903 1.993 1.00 0.00 H new ATOM 401 N GLN A 30 -5.824 4.573 6.141 1.00 0.00 N ATOM 402 CA GLN A 30 -5.065 5.201 7.217 1.00 0.00 C ATOM 403 C GLN A 30 -3.782 4.427 7.502 1.00 0.00 C ATOM 404 O GLN A 30 -2.718 5.017 7.692 1.00 0.00 O ATOM 405 CB GLN A 30 -5.915 5.287 8.486 1.00 0.00 C ATOM 406 CG GLN A 30 -6.760 6.548 8.567 1.00 0.00 C ATOM 407 CD GLN A 30 -7.317 6.788 9.957 1.00 0.00 C ATOM 408 OE1 GLN A 30 -6.752 7.552 10.740 1.00 0.00 O ATOM 409 NE2 GLN A 30 -8.430 6.137 10.270 1.00 0.00 N ATOM 0 H GLN A 30 -6.682 4.112 6.443 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.797 6.208 6.898 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.570 4.417 8.535 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.260 5.242 9.356 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.157 7.405 8.268 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.584 6.475 7.857 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.865 5.513 9.590 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.851 6.260 11.191 1.00 0.00 H new ATOM 418 N HIS A 31 -3.889 3.102 7.530 1.00 0.00 N ATOM 419 CA HIS A 31 -2.737 2.247 7.791 1.00 0.00 C ATOM 420 C HIS A 31 -1.628 2.504 6.775 1.00 0.00 C ATOM 421 O HIS A 31 -0.446 2.473 7.113 1.00 0.00 O ATOM 422 CB HIS A 31 -3.148 0.775 7.754 1.00 0.00 C ATOM 423 CG HIS A 31 -1.988 -0.170 7.707 1.00 0.00 C ATOM 424 ND1 HIS A 31 -1.346 -0.630 8.837 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.355 -0.743 6.656 1.00 0.00 C ATOM 426 CE1 HIS A 31 -0.367 -1.445 8.484 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.352 -1.530 7.165 1.00 0.00 N ATOM 0 H HIS A 31 -4.762 2.598 7.375 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.357 2.485 8.785 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.752 0.553 8.634 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.780 0.605 6.883 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.589 -0.380 9.796 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.595 -0.606 5.612 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.306 -1.954 9.158 1.00 0.00 H new ATOM 435 N GLN A 32 -2.020 2.756 5.530 1.00 0.00 N ATOM 436 CA GLN A 32 -1.059 3.016 4.465 1.00 0.00 C ATOM 437 C GLN A 32 -0.182 4.217 4.805 1.00 0.00 C ATOM 438 O GLN A 32 0.843 4.451 4.164 1.00 0.00 O ATOM 439 CB GLN A 32 -1.786 3.258 3.141 1.00 0.00 C ATOM 440 CG GLN A 32 -2.373 1.996 2.530 1.00 0.00 C ATOM 441 CD GLN A 32 -3.270 2.285 1.343 1.00 0.00 C ATOM 442 OE1 GLN A 32 -3.707 3.419 1.142 1.00 0.00 O ATOM 443 NE2 GLN A 32 -3.552 1.258 0.550 1.00 0.00 N ATOM 0 H GLN A 32 -2.996 2.786 5.234 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.419 2.139 4.365 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.587 3.980 3.302 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.091 3.706 2.431 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.563 1.338 2.216 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.943 1.460 3.289 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.168 0.335 0.754 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.153 1.392 -0.264 1.00 0.00 H new ATOM 452 N ARG A 33 -0.593 4.976 5.815 1.00 0.00 N ATOM 453 CA ARG A 33 0.154 6.155 6.238 1.00 0.00 C ATOM 454 C ARG A 33 1.485 5.757 6.870 1.00 0.00 C ATOM 455 O ARG A 33 2.461 6.505 6.811 1.00 0.00 O ATOM 456 CB ARG A 33 -0.668 6.977 7.232 1.00 0.00 C ATOM 457 CG ARG A 33 -1.949 7.543 6.641 1.00 0.00 C ATOM 458 CD ARG A 33 -1.661 8.459 5.462 1.00 0.00 C ATOM 459 NE ARG A 33 -2.848 9.199 5.041 1.00 0.00 N ATOM 460 CZ ARG A 33 -3.383 10.190 5.745 1.00 0.00 C ATOM 461 NH1 ARG A 33 -2.841 10.558 6.898 1.00 0.00 N ATOM 462 NH2 ARG A 33 -4.464 10.816 5.296 1.00 0.00 N ATOM 0 H ARG A 33 -1.439 4.796 6.356 1.00 0.00 H new ATOM 0 HA ARG A 33 0.357 6.762 5.355 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.918 6.351 8.089 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.056 7.798 7.605 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.595 6.726 6.319 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.492 8.095 7.408 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.873 9.162 5.733 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.287 7.868 4.626 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.290 8.941 4.159 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.010 10.080 7.247 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.255 11.320 7.436 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.884 10.536 4.410 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.874 11.577 5.837 1.00 0.00 H new ATOM 476 N VAL A 34 1.517 4.574 7.475 1.00 0.00 N ATOM 477 CA VAL A 34 2.727 4.076 8.117 1.00 0.00 C ATOM 478 C VAL A 34 3.785 3.705 7.084 1.00 0.00 C ATOM 479 O VAL A 34 4.970 3.601 7.403 1.00 0.00 O ATOM 480 CB VAL A 34 2.431 2.846 8.996 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.285 3.136 9.953 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.119 1.635 8.129 1.00 0.00 C ATOM 0 H VAL A 34 0.718 3.943 7.534 1.00 0.00 H new ATOM 0 HA VAL A 34 3.105 4.881 8.747 1.00 0.00 H new ATOM 0 HB VAL A 34 3.318 2.622 9.588 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.091 2.255 10.565 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.552 3.974 10.597 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.390 3.387 9.384 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.912 0.775 8.766 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.247 1.846 7.510 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.974 1.416 7.489 1.00 0.00 H new ATOM 492 N HIS A 35 3.350 3.509 5.844 1.00 0.00 N ATOM 493 CA HIS A 35 4.260 3.151 4.761 1.00 0.00 C ATOM 494 C HIS A 35 4.649 4.383 3.949 1.00 0.00 C ATOM 495 O HIS A 35 5.656 4.381 3.241 1.00 0.00 O ATOM 496 CB HIS A 35 3.616 2.106 3.849 1.00 0.00 C ATOM 497 CG HIS A 35 3.374 0.791 4.523 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.392 -0.054 4.913 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.221 0.177 4.878 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.875 -1.131 5.476 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.559 -1.016 5.468 1.00 0.00 N ATOM 0 H HIS A 35 2.373 3.592 5.563 1.00 0.00 H new ATOM 0 HA HIS A 35 5.163 2.729 5.203 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.668 2.495 3.478 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.257 1.948 2.982 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.388 0.125 4.786 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.221 0.555 4.726 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.434 -1.965 5.875 1.00 0.00 H new ATOM 509 N THR A 36 3.842 5.434 4.055 1.00 0.00 N ATOM 510 CA THR A 36 4.100 6.672 3.329 1.00 0.00 C ATOM 511 C THR A 36 4.827 7.683 4.208 1.00 0.00 C ATOM 512 O THR A 36 5.426 8.635 3.710 1.00 0.00 O ATOM 513 CB THR A 36 2.794 7.303 2.812 1.00 0.00 C ATOM 514 OG1 THR A 36 3.064 8.122 1.669 1.00 0.00 O ATOM 515 CG2 THR A 36 2.130 8.138 3.896 1.00 0.00 C ATOM 0 H THR A 36 3.004 5.453 4.637 1.00 0.00 H new ATOM 0 HA THR A 36 4.731 6.414 2.478 1.00 0.00 H new ATOM 0 HB THR A 36 2.115 6.499 2.529 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.228 8.518 1.346 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.210 8.573 3.507 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.898 7.505 4.752 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.806 8.935 4.206 1.00 0.00 H new ATOM 523 N GLY A 37 4.770 7.470 5.519 1.00 0.00 N ATOM 524 CA GLY A 37 5.427 8.372 6.447 1.00 0.00 C ATOM 525 C GLY A 37 6.895 8.567 6.124 1.00 0.00 C ATOM 526 O GLY A 37 7.448 9.643 6.346 1.00 0.00 O ATOM 0 H GLY A 37 4.280 6.689 5.955 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.923 9.338 6.429 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.330 7.981 7.460 1.00 0.00 H new ATOM 530 N GLU A 38 7.528 7.522 5.600 1.00 0.00 N ATOM 531 CA GLU A 38 8.942 7.583 5.249 1.00 0.00 C ATOM 532 C GLU A 38 9.121 7.800 3.749 1.00 0.00 C ATOM 533 O GLU A 38 8.818 6.921 2.942 1.00 0.00 O ATOM 534 CB GLU A 38 9.653 6.298 5.678 1.00 0.00 C ATOM 535 CG GLU A 38 11.151 6.316 5.421 1.00 0.00 C ATOM 536 CD GLU A 38 11.882 5.211 6.159 1.00 0.00 C ATOM 537 OE1 GLU A 38 11.491 4.903 7.304 1.00 0.00 O ATOM 538 OE2 GLU A 38 12.846 4.656 5.591 1.00 0.00 O ATOM 0 H GLU A 38 7.084 6.624 5.409 1.00 0.00 H new ATOM 0 HA GLU A 38 9.385 8.428 5.776 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.477 6.133 6.741 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.212 5.454 5.147 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.334 6.216 4.351 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.557 7.281 5.725 1.00 0.00 H new ATOM 545 N LYS A 39 9.616 8.978 3.383 1.00 0.00 N ATOM 546 CA LYS A 39 9.837 9.313 1.981 1.00 0.00 C ATOM 547 C LYS A 39 11.101 8.641 1.454 1.00 0.00 C ATOM 548 O LYS A 39 12.098 8.497 2.162 1.00 0.00 O ATOM 549 CB LYS A 39 9.943 10.830 1.808 1.00 0.00 C ATOM 550 CG LYS A 39 8.598 11.535 1.790 1.00 0.00 C ATOM 551 CD LYS A 39 8.739 13.013 2.111 1.00 0.00 C ATOM 552 CE LYS A 39 7.448 13.769 1.838 1.00 0.00 C ATOM 553 NZ LYS A 39 7.131 13.819 0.384 1.00 0.00 N ATOM 0 H LYS A 39 9.872 9.717 4.038 1.00 0.00 H new ATOM 0 HA LYS A 39 8.986 8.947 1.407 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.547 11.238 2.618 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.469 11.045 0.878 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.138 11.417 0.809 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.931 11.067 2.514 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.018 13.134 3.158 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.545 13.440 1.515 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.627 13.291 2.372 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.533 14.784 2.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 6.428 14.565 0.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 7.997 14.026 -0.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.746 12.902 0.081 1.00 0.00 H new ATOM 567 N PRO A 40 11.062 8.220 0.181 1.00 0.00 N ATOM 568 CA PRO A 40 12.197 7.559 -0.470 1.00 0.00 C ATOM 569 C PRO A 40 13.360 8.514 -0.718 1.00 0.00 C ATOM 570 O PRO A 40 14.485 8.084 -0.971 1.00 0.00 O ATOM 571 CB PRO A 40 11.611 7.073 -1.798 1.00 0.00 C ATOM 572 CG PRO A 40 10.470 7.992 -2.067 1.00 0.00 C ATOM 573 CD PRO A 40 9.907 8.359 -0.722 1.00 0.00 C ATOM 0 HA PRO A 40 12.612 6.761 0.146 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.351 7.116 -2.597 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.278 6.038 -1.728 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.802 8.879 -2.606 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.716 7.507 -2.686 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.512 9.375 -0.715 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.090 7.697 -0.434 1.00 0.00 H new ATOM 581 N SER A 41 13.081 9.811 -0.644 1.00 0.00 N ATOM 582 CA SER A 41 14.103 10.827 -0.864 1.00 0.00 C ATOM 583 C SER A 41 14.092 11.861 0.258 1.00 0.00 C ATOM 584 O SER A 41 13.234 11.828 1.139 1.00 0.00 O ATOM 585 CB SER A 41 13.884 11.518 -2.211 1.00 0.00 C ATOM 586 OG SER A 41 12.506 11.584 -2.533 1.00 0.00 O ATOM 0 H SER A 41 12.155 10.183 -0.433 1.00 0.00 H new ATOM 0 HA SER A 41 15.075 10.333 -0.870 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.302 12.524 -2.179 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.417 10.976 -2.992 1.00 0.00 H new ATOM 0 HG SER A 41 12.393 12.032 -3.398 1.00 0.00 H new ATOM 592 N GLY A 42 15.052 12.780 0.217 1.00 0.00 N ATOM 593 CA GLY A 42 15.136 13.811 1.235 1.00 0.00 C ATOM 594 C GLY A 42 14.840 15.193 0.686 1.00 0.00 C ATOM 595 O GLY A 42 15.738 16.012 0.490 1.00 0.00 O ATOM 0 H GLY A 42 15.773 12.829 -0.503 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.433 13.584 2.037 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.134 13.804 1.674 1.00 0.00 H new ATOM 599 N PRO A 43 13.553 15.467 0.426 1.00 0.00 N ATOM 600 CA PRO A 43 13.111 16.759 -0.108 1.00 0.00 C ATOM 601 C PRO A 43 13.248 17.885 0.911 1.00 0.00 C ATOM 602 O PRO A 43 13.796 18.945 0.608 1.00 0.00 O ATOM 603 CB PRO A 43 11.638 16.518 -0.445 1.00 0.00 C ATOM 604 CG PRO A 43 11.218 15.412 0.460 1.00 0.00 C ATOM 605 CD PRO A 43 12.430 14.538 0.635 1.00 0.00 C ATOM 0 HA PRO A 43 13.711 17.074 -0.961 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.042 17.415 -0.277 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.511 16.242 -1.492 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.875 15.801 1.419 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.390 14.849 0.030 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.461 14.087 1.627 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.444 13.721 -0.087 1.00 0.00 H new ATOM 613 N SER A 44 12.747 17.649 2.119 1.00 0.00 N ATOM 614 CA SER A 44 12.810 18.645 3.181 1.00 0.00 C ATOM 615 C SER A 44 12.779 17.979 4.553 1.00 0.00 C ATOM 616 O SER A 44 12.749 16.753 4.660 1.00 0.00 O ATOM 617 CB SER A 44 11.647 19.631 3.055 1.00 0.00 C ATOM 618 OG SER A 44 10.401 18.966 3.162 1.00 0.00 O ATOM 0 H SER A 44 12.293 16.776 2.387 1.00 0.00 H new ATOM 0 HA SER A 44 13.750 19.188 3.080 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.725 20.391 3.832 1.00 0.00 H new ATOM 0 HB3 SER A 44 11.706 20.147 2.097 1.00 0.00 H new ATOM 0 HG SER A 44 9.674 19.618 3.080 1.00 0.00 H new ATOM 624 N SER A 45 12.787 18.796 5.602 1.00 0.00 N ATOM 625 CA SER A 45 12.764 18.287 6.968 1.00 0.00 C ATOM 626 C SER A 45 11.826 17.089 7.086 1.00 0.00 C ATOM 627 O SER A 45 10.644 17.177 6.757 1.00 0.00 O ATOM 628 CB SER A 45 12.328 19.388 7.937 1.00 0.00 C ATOM 629 OG SER A 45 12.758 19.104 9.258 1.00 0.00 O ATOM 0 H SER A 45 12.809 19.813 5.532 1.00 0.00 H new ATOM 0 HA SER A 45 13.772 17.963 7.226 1.00 0.00 H new ATOM 0 HB2 SER A 45 12.740 20.344 7.615 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.243 19.485 7.917 1.00 0.00 H new ATOM 0 HG SER A 45 12.469 19.823 9.858 1.00 0.00 H new ATOM 635 N GLY A 46 12.364 15.969 7.558 1.00 0.00 N ATOM 636 CA GLY A 46 11.563 14.768 7.711 1.00 0.00 C ATOM 637 C GLY A 46 10.970 14.641 9.100 1.00 0.00 C ATOM 638 O GLY A 46 9.979 15.309 9.392 1.00 0.00 O ATOM 0 H GLY A 46 13.340 15.871 7.837 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.759 14.775 6.975 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.180 13.894 7.501 1.00 0.00 H new TER 642 GLY A 46 HETATM 643 ZN ZN A 201 0.887 -2.059 5.592 1.00 0.00 ZN