USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 295 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0956 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.124 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -112:sc= -0.0611 (180deg=-2.1!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -1.2 X(o=-1.2,f=-1) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 52:sc= 0.0719 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.133 X(o=-0.13,f=-0.13) USER MOD Single : A 32 GLN : amide:sc= -0.157 K(o=-0.16,f=-1.2) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0163 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) 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 -3.651 -18.376 -11.582 1.00 0.00 N ATOM 2 CA GLY A 1 -3.437 -19.812 -11.588 1.00 0.00 C ATOM 3 C GLY A 1 -4.732 -20.590 -11.714 1.00 0.00 C ATOM 4 O GLY A 1 -4.845 -21.489 -12.548 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.736 -17.889 -11.494 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.112 -18.090 -12.469 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.259 -18.119 -10.778 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.777 -20.075 -12.415 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.929 -20.104 -10.669 1.00 0.00 H new ATOM 8 N SER A 2 -5.710 -20.247 -10.882 1.00 0.00 N ATOM 9 CA SER A 2 -7.001 -20.924 -10.900 1.00 0.00 C ATOM 10 C SER A 2 -6.845 -22.402 -10.556 1.00 0.00 C ATOM 11 O SER A 2 -7.478 -23.264 -11.166 1.00 0.00 O ATOM 12 CB SER A 2 -7.660 -20.776 -12.273 1.00 0.00 C ATOM 13 OG SER A 2 -8.220 -19.484 -12.433 1.00 0.00 O ATOM 0 H SER A 2 -5.633 -19.504 -10.187 1.00 0.00 H new ATOM 0 HA SER A 2 -7.637 -20.458 -10.147 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.922 -20.956 -13.055 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.438 -21.530 -12.390 1.00 0.00 H new ATOM 0 HG SER A 2 -8.633 -19.414 -13.319 1.00 0.00 H new ATOM 19 N SER A 3 -5.995 -22.688 -9.574 1.00 0.00 N ATOM 20 CA SER A 3 -5.751 -24.061 -9.150 1.00 0.00 C ATOM 21 C SER A 3 -5.279 -24.106 -7.700 1.00 0.00 C ATOM 22 O SER A 3 -4.655 -23.167 -7.209 1.00 0.00 O ATOM 23 CB SER A 3 -4.710 -24.720 -10.057 1.00 0.00 C ATOM 24 OG SER A 3 -4.023 -25.756 -9.377 1.00 0.00 O ATOM 0 H SER A 3 -5.464 -21.987 -9.058 1.00 0.00 H new ATOM 0 HA SER A 3 -6.689 -24.611 -9.226 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.199 -25.125 -10.943 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.997 -23.971 -10.401 1.00 0.00 H new ATOM 0 HG SER A 3 -3.365 -26.162 -9.979 1.00 0.00 H new ATOM 30 N GLY A 4 -5.584 -25.207 -7.019 1.00 0.00 N ATOM 31 CA GLY A 4 -5.184 -25.356 -5.631 1.00 0.00 C ATOM 32 C GLY A 4 -3.692 -25.573 -5.478 1.00 0.00 C ATOM 33 O GLY A 4 -3.117 -26.456 -6.115 1.00 0.00 O ATOM 0 H GLY A 4 -6.101 -25.998 -7.403 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.478 -24.466 -5.074 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.718 -26.198 -5.191 1.00 0.00 H new ATOM 37 N SER A 5 -3.061 -24.765 -4.632 1.00 0.00 N ATOM 38 CA SER A 5 -1.625 -24.869 -4.401 1.00 0.00 C ATOM 39 C SER A 5 -0.852 -24.710 -5.706 1.00 0.00 C ATOM 40 O SER A 5 0.054 -25.488 -6.003 1.00 0.00 O ATOM 41 CB SER A 5 -1.288 -26.215 -3.756 1.00 0.00 C ATOM 42 OG SER A 5 -1.437 -26.158 -2.348 1.00 0.00 O ATOM 0 H SER A 5 -3.522 -24.031 -4.095 1.00 0.00 H new ATOM 0 HA SER A 5 -1.331 -24.066 -3.725 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.938 -26.989 -4.162 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.265 -26.495 -4.005 1.00 0.00 H new ATOM 0 HG SER A 5 -1.217 -27.031 -1.960 1.00 0.00 H new ATOM 48 N SER A 6 -1.218 -23.695 -6.483 1.00 0.00 N ATOM 49 CA SER A 6 -0.562 -23.434 -7.759 1.00 0.00 C ATOM 50 C SER A 6 0.273 -22.159 -7.690 1.00 0.00 C ATOM 51 O SER A 6 -0.156 -21.097 -8.140 1.00 0.00 O ATOM 52 CB SER A 6 -1.601 -23.316 -8.876 1.00 0.00 C ATOM 53 OG SER A 6 -1.026 -23.601 -10.139 1.00 0.00 O ATOM 0 H SER A 6 -1.965 -23.040 -6.251 1.00 0.00 H new ATOM 0 HA SER A 6 0.101 -24.271 -7.976 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.425 -24.003 -8.685 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.020 -22.310 -8.882 1.00 0.00 H new ATOM 0 HG SER A 6 -1.710 -23.520 -10.836 1.00 0.00 H new ATOM 59 N GLY A 7 1.470 -22.273 -7.122 1.00 0.00 N ATOM 60 CA GLY A 7 2.347 -21.123 -7.003 1.00 0.00 C ATOM 61 C GLY A 7 1.586 -19.835 -6.762 1.00 0.00 C ATOM 62 O GLY A 7 1.467 -18.997 -7.656 1.00 0.00 O ATOM 0 H GLY A 7 1.848 -23.141 -6.742 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.046 -21.287 -6.183 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.939 -21.026 -7.913 1.00 0.00 H new ATOM 66 N THR A 8 1.066 -19.676 -5.548 1.00 0.00 N ATOM 67 CA THR A 8 0.309 -18.482 -5.192 1.00 0.00 C ATOM 68 C THR A 8 1.238 -17.308 -4.904 1.00 0.00 C ATOM 69 O THR A 8 1.059 -16.216 -5.442 1.00 0.00 O ATOM 70 CB THR A 8 -0.583 -18.730 -3.961 1.00 0.00 C ATOM 71 OG1 THR A 8 0.220 -19.133 -2.846 1.00 0.00 O ATOM 72 CG2 THR A 8 -1.625 -19.798 -4.254 1.00 0.00 C ATOM 0 H THR A 8 1.155 -20.359 -4.796 1.00 0.00 H new ATOM 0 HA THR A 8 -0.323 -18.241 -6.047 1.00 0.00 H new ATOM 0 HB THR A 8 -1.097 -17.800 -3.720 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.355 -19.287 -2.067 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.243 -19.956 -3.370 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.254 -19.475 -5.083 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.126 -20.730 -4.519 1.00 0.00 H new ATOM 80 N GLY A 9 2.232 -17.540 -4.052 1.00 0.00 N ATOM 81 CA GLY A 9 3.175 -16.492 -3.709 1.00 0.00 C ATOM 82 C GLY A 9 2.521 -15.347 -2.960 1.00 0.00 C ATOM 83 O GLY A 9 2.306 -15.431 -1.752 1.00 0.00 O ATOM 0 H GLY A 9 2.401 -18.435 -3.593 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.974 -16.912 -3.099 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.636 -16.110 -4.620 1.00 0.00 H new ATOM 87 N GLU A 10 2.207 -14.274 -3.680 1.00 0.00 N ATOM 88 CA GLU A 10 1.577 -13.107 -3.074 1.00 0.00 C ATOM 89 C GLU A 10 0.522 -12.515 -4.004 1.00 0.00 C ATOM 90 O GLU A 10 0.547 -12.740 -5.214 1.00 0.00 O ATOM 91 CB GLU A 10 2.629 -12.048 -2.739 1.00 0.00 C ATOM 92 CG GLU A 10 3.387 -11.537 -3.953 1.00 0.00 C ATOM 93 CD GLU A 10 2.720 -10.336 -4.595 1.00 0.00 C ATOM 94 OE1 GLU A 10 2.833 -9.225 -4.036 1.00 0.00 O ATOM 95 OE2 GLU A 10 2.085 -10.508 -5.656 1.00 0.00 O ATOM 0 H GLU A 10 2.378 -14.189 -4.682 1.00 0.00 H new ATOM 0 HA GLU A 10 1.088 -13.426 -2.154 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.142 -11.207 -2.245 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.340 -12.467 -2.027 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.401 -11.269 -3.657 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.470 -12.338 -4.688 1.00 0.00 H new ATOM 102 N LYS A 11 -0.406 -11.758 -3.429 1.00 0.00 N ATOM 103 CA LYS A 11 -1.471 -11.132 -4.204 1.00 0.00 C ATOM 104 C LYS A 11 -0.964 -9.880 -4.914 1.00 0.00 C ATOM 105 O LYS A 11 -0.134 -9.135 -4.393 1.00 0.00 O ATOM 106 CB LYS A 11 -2.649 -10.773 -3.294 1.00 0.00 C ATOM 107 CG LYS A 11 -2.384 -9.573 -2.402 1.00 0.00 C ATOM 108 CD LYS A 11 -3.653 -9.102 -1.711 1.00 0.00 C ATOM 109 CE LYS A 11 -4.046 -10.031 -0.573 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.507 -9.980 -0.294 1.00 0.00 N ATOM 0 H LYS A 11 -0.442 -11.563 -2.428 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.805 -11.845 -4.957 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.525 -10.571 -3.910 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.890 -11.633 -2.670 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.636 -9.833 -1.653 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.970 -8.760 -2.998 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.505 -8.094 -1.324 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.465 -9.049 -2.436 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.760 -11.053 -0.823 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.495 -9.757 0.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.734 -10.627 0.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.776 -9.011 -0.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.033 -10.267 -1.144 1.00 0.00 H new ATOM 124 N PRO A 12 -1.475 -9.642 -6.131 1.00 0.00 N ATOM 125 CA PRO A 12 -1.089 -8.480 -6.937 1.00 0.00 C ATOM 126 C PRO A 12 -1.611 -7.171 -6.354 1.00 0.00 C ATOM 127 O PRO A 12 -1.375 -6.096 -6.907 1.00 0.00 O ATOM 128 CB PRO A 12 -1.740 -8.758 -8.294 1.00 0.00 C ATOM 129 CG PRO A 12 -2.895 -9.647 -7.985 1.00 0.00 C ATOM 130 CD PRO A 12 -2.468 -10.487 -6.814 1.00 0.00 C ATOM 0 HA PRO A 12 -0.007 -8.358 -6.985 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.068 -7.835 -8.772 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.041 -9.240 -8.977 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.783 -9.063 -7.743 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.147 -10.271 -8.842 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.309 -10.725 -6.163 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.036 -11.435 -7.136 1.00 0.00 H new ATOM 138 N TYR A 13 -2.320 -7.268 -5.235 1.00 0.00 N ATOM 139 CA TYR A 13 -2.876 -6.091 -4.578 1.00 0.00 C ATOM 140 C TYR A 13 -2.207 -5.853 -3.228 1.00 0.00 C ATOM 141 O TYR A 13 -2.875 -5.607 -2.224 1.00 0.00 O ATOM 142 CB TYR A 13 -4.386 -6.253 -4.390 1.00 0.00 C ATOM 143 CG TYR A 13 -5.041 -7.103 -5.454 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.115 -8.484 -5.321 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.586 -6.525 -6.594 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.712 -9.264 -6.292 1.00 0.00 C ATOM 147 CE2 TYR A 13 -6.187 -7.298 -7.569 1.00 0.00 C ATOM 148 CZ TYR A 13 -6.247 -8.667 -7.414 1.00 0.00 C ATOM 149 OH TYR A 13 -6.844 -9.440 -8.383 1.00 0.00 O ATOM 0 H TYR A 13 -2.523 -8.150 -4.764 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.686 -5.227 -5.214 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.576 -6.698 -3.413 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.851 -5.267 -4.387 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.699 -8.956 -4.443 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.539 -5.453 -6.720 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.760 -10.336 -6.173 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.608 -6.832 -8.448 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.170 -8.864 -9.106 1.00 0.00 H new ATOM 159 N LYS A 14 -0.880 -5.928 -3.212 1.00 0.00 N ATOM 160 CA LYS A 14 -0.116 -5.719 -1.988 1.00 0.00 C ATOM 161 C LYS A 14 1.003 -4.707 -2.211 1.00 0.00 C ATOM 162 O LYS A 14 1.560 -4.612 -3.305 1.00 0.00 O ATOM 163 CB LYS A 14 0.470 -7.044 -1.496 1.00 0.00 C ATOM 164 CG LYS A 14 0.673 -7.098 0.009 1.00 0.00 C ATOM 165 CD LYS A 14 1.079 -8.489 0.467 1.00 0.00 C ATOM 166 CE LYS A 14 2.589 -8.663 0.450 1.00 0.00 C ATOM 167 NZ LYS A 14 3.076 -9.157 -0.869 1.00 0.00 N ATOM 0 H LYS A 14 -0.311 -6.132 -4.034 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.792 -5.324 -1.230 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.192 -7.857 -1.794 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.427 -7.214 -1.990 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.440 -6.380 0.300 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.248 -6.802 0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.703 -8.666 1.475 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.618 -9.235 -0.180 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.067 -7.711 0.680 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.883 -9.364 1.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.439 -10.126 -0.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.292 -9.153 -1.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.838 -8.537 -1.212 1.00 0.00 H new ATOM 181 N CYS A 15 1.329 -3.952 -1.166 1.00 0.00 N ATOM 182 CA CYS A 15 2.383 -2.948 -1.247 1.00 0.00 C ATOM 183 C CYS A 15 3.667 -3.551 -1.808 1.00 0.00 C ATOM 184 O CYS A 15 4.058 -4.658 -1.439 1.00 0.00 O ATOM 185 CB CYS A 15 2.650 -2.346 0.134 1.00 0.00 C ATOM 186 SG CYS A 15 4.178 -1.360 0.232 1.00 0.00 S ATOM 0 H CYS A 15 0.878 -4.017 -0.253 1.00 0.00 H new ATOM 0 HA CYS A 15 2.048 -2.160 -1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.805 -1.716 0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.703 -3.152 0.866 1.00 0.00 H new ATOM 191 N MET A 16 4.319 -2.814 -2.702 1.00 0.00 N ATOM 192 CA MET A 16 5.560 -3.275 -3.313 1.00 0.00 C ATOM 193 C MET A 16 6.771 -2.692 -2.592 1.00 0.00 C ATOM 194 O MET A 16 7.824 -3.324 -2.517 1.00 0.00 O ATOM 195 CB MET A 16 5.599 -2.890 -4.793 1.00 0.00 C ATOM 196 CG MET A 16 5.451 -1.397 -5.037 1.00 0.00 C ATOM 197 SD MET A 16 5.823 -0.930 -6.738 1.00 0.00 S ATOM 198 CE MET A 16 4.217 -0.363 -7.293 1.00 0.00 C ATOM 0 H MET A 16 4.008 -1.896 -3.019 1.00 0.00 H new ATOM 0 HA MET A 16 5.596 -4.361 -3.226 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.542 -3.228 -5.223 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.802 -3.416 -5.318 1.00 0.00 H new ATOM 0 HG2 MET A 16 4.433 -1.093 -4.795 1.00 0.00 H new ATOM 0 HG3 MET A 16 6.114 -0.855 -4.362 1.00 0.00 H new ATOM 0 HE1 MET A 16 4.284 -0.039 -8.332 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.496 -1.177 -7.212 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.892 0.473 -6.673 1.00 0.00 H new ATOM 208 N GLU A 17 6.613 -1.482 -2.064 1.00 0.00 N ATOM 209 CA GLU A 17 7.695 -0.814 -1.350 1.00 0.00 C ATOM 210 C GLU A 17 8.329 -1.749 -0.324 1.00 0.00 C ATOM 211 O GLU A 17 9.511 -2.080 -0.415 1.00 0.00 O ATOM 212 CB GLU A 17 7.175 0.446 -0.655 1.00 0.00 C ATOM 213 CG GLU A 17 8.274 1.414 -0.248 1.00 0.00 C ATOM 214 CD GLU A 17 9.406 0.732 0.496 1.00 0.00 C ATOM 215 OE1 GLU A 17 9.170 0.251 1.624 1.00 0.00 O ATOM 216 OE2 GLU A 17 10.528 0.680 -0.050 1.00 0.00 O ATOM 0 H GLU A 17 5.747 -0.945 -2.117 1.00 0.00 H new ATOM 0 HA GLU A 17 8.456 -0.532 -2.077 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.480 0.958 -1.321 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.612 0.155 0.232 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.671 1.902 -1.138 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.849 2.196 0.382 1.00 0.00 H new ATOM 223 N CYS A 18 7.533 -2.172 0.654 1.00 0.00 N ATOM 224 CA CYS A 18 8.015 -3.067 1.698 1.00 0.00 C ATOM 225 C CYS A 18 7.261 -4.394 1.667 1.00 0.00 C ATOM 226 O CYS A 18 7.864 -5.464 1.731 1.00 0.00 O ATOM 227 CB CYS A 18 7.860 -2.412 3.072 1.00 0.00 C ATOM 228 SG CYS A 18 6.130 -2.156 3.583 1.00 0.00 S ATOM 0 H CYS A 18 6.552 -1.909 0.744 1.00 0.00 H new ATOM 0 HA CYS A 18 9.071 -3.264 1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.360 -3.032 3.817 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.371 -1.449 3.064 1.00 0.00 H new ATOM 233 N GLY A 19 5.937 -4.314 1.568 1.00 0.00 N ATOM 234 CA GLY A 19 5.122 -5.514 1.530 1.00 0.00 C ATOM 235 C GLY A 19 4.242 -5.656 2.755 1.00 0.00 C ATOM 236 O GLY A 19 4.714 -6.030 3.829 1.00 0.00 O ATOM 0 H GLY A 19 5.415 -3.440 1.513 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.497 -5.497 0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.770 -6.387 1.449 1.00 0.00 H new ATOM 240 N LYS A 20 2.957 -5.356 2.596 1.00 0.00 N ATOM 241 CA LYS A 20 2.007 -5.452 3.698 1.00 0.00 C ATOM 242 C LYS A 20 0.576 -5.539 3.177 1.00 0.00 C ATOM 243 O LYS A 20 0.227 -4.899 2.185 1.00 0.00 O ATOM 244 CB LYS A 20 2.149 -4.244 4.628 1.00 0.00 C ATOM 245 CG LYS A 20 1.777 -4.540 6.070 1.00 0.00 C ATOM 246 CD LYS A 20 2.444 -3.568 7.029 1.00 0.00 C ATOM 247 CE LYS A 20 1.660 -3.437 8.326 1.00 0.00 C ATOM 248 NZ LYS A 20 1.997 -2.183 9.054 1.00 0.00 N ATOM 0 H LYS A 20 2.550 -5.044 1.714 1.00 0.00 H new ATOM 0 HA LYS A 20 2.228 -6.362 4.257 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.179 -3.888 4.593 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.519 -3.435 4.258 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.695 -4.483 6.187 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.071 -5.559 6.321 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.456 -3.908 7.247 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.531 -2.590 6.555 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.592 -3.454 8.108 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.869 -4.295 8.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.442 -2.131 9.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.011 -2.177 9.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.774 -1.363 8.455 1.00 0.00 H new ATOM 262 N ALA A 21 -0.248 -6.334 3.852 1.00 0.00 N ATOM 263 CA ALA A 21 -1.641 -6.501 3.458 1.00 0.00 C ATOM 264 C ALA A 21 -2.576 -5.801 4.438 1.00 0.00 C ATOM 265 O ALA A 21 -2.388 -5.875 5.653 1.00 0.00 O ATOM 266 CB ALA A 21 -1.988 -7.979 3.360 1.00 0.00 C ATOM 0 H ALA A 21 0.025 -6.872 4.674 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.773 -6.042 2.478 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.032 -8.089 3.065 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.349 -8.454 2.616 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.833 -8.454 4.329 1.00 0.00 H new ATOM 272 N PHE A 22 -3.585 -5.120 3.903 1.00 0.00 N ATOM 273 CA PHE A 22 -4.549 -4.404 4.731 1.00 0.00 C ATOM 274 C PHE A 22 -5.967 -4.899 4.464 1.00 0.00 C ATOM 275 O PHE A 22 -6.217 -5.607 3.490 1.00 0.00 O ATOM 276 CB PHE A 22 -4.463 -2.900 4.466 1.00 0.00 C ATOM 277 CG PHE A 22 -3.138 -2.300 4.842 1.00 0.00 C ATOM 278 CD1 PHE A 22 -2.029 -2.472 4.030 1.00 0.00 C ATOM 279 CD2 PHE A 22 -3.002 -1.563 6.007 1.00 0.00 C ATOM 280 CE1 PHE A 22 -0.808 -1.921 4.372 1.00 0.00 C ATOM 281 CE2 PHE A 22 -1.785 -1.009 6.355 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.686 -1.189 5.537 1.00 0.00 C ATOM 0 H PHE A 22 -3.756 -5.049 2.900 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.307 -4.596 5.776 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.650 -2.714 3.408 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.253 -2.395 5.023 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.119 -3.044 3.118 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.857 -1.420 6.651 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.049 -2.063 3.730 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.693 -0.436 7.266 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.267 -0.758 5.808 1.00 0.00 H new ATOM 292 N GLY A 23 -6.894 -4.520 5.339 1.00 0.00 N ATOM 293 CA GLY A 23 -8.276 -4.934 5.182 1.00 0.00 C ATOM 294 C GLY A 23 -9.062 -4.000 4.283 1.00 0.00 C ATOM 295 O GLY A 23 -9.473 -4.382 3.187 1.00 0.00 O ATOM 0 H GLY A 23 -6.712 -3.934 6.154 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.305 -5.942 4.768 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.753 -4.977 6.161 1.00 0.00 H new ATOM 299 N ASP A 24 -9.275 -2.774 4.749 1.00 0.00 N ATOM 300 CA ASP A 24 -10.018 -1.783 3.979 1.00 0.00 C ATOM 301 C ASP A 24 -9.069 -0.844 3.241 1.00 0.00 C ATOM 302 O ASP A 24 -7.985 -0.530 3.731 1.00 0.00 O ATOM 303 CB ASP A 24 -10.939 -0.978 4.899 1.00 0.00 C ATOM 304 CG ASP A 24 -11.949 -0.152 4.128 1.00 0.00 C ATOM 305 OD1 ASP A 24 -12.543 -0.686 3.168 1.00 0.00 O ATOM 306 OD2 ASP A 24 -12.145 1.029 4.483 1.00 0.00 O ATOM 0 H ASP A 24 -8.944 -2.443 5.655 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.623 -2.311 3.242 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.466 -1.659 5.567 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.337 -0.319 5.525 1.00 0.00 H new ATOM 311 N ASN A 25 -9.484 -0.400 2.059 1.00 0.00 N ATOM 312 CA ASN A 25 -8.670 0.501 1.253 1.00 0.00 C ATOM 313 C ASN A 25 -8.234 1.716 2.067 1.00 0.00 C ATOM 314 O ASN A 25 -7.051 2.055 2.109 1.00 0.00 O ATOM 315 CB ASN A 25 -9.448 0.956 0.016 1.00 0.00 C ATOM 316 CG ASN A 25 -10.900 1.264 0.327 1.00 0.00 C ATOM 317 OD1 ASN A 25 -11.761 0.386 0.260 1.00 0.00 O ATOM 318 ND2 ASN A 25 -11.179 2.516 0.669 1.00 0.00 N ATOM 0 H ASN A 25 -10.379 -0.650 1.639 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.779 -0.041 0.936 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.973 1.843 -0.403 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.400 0.179 -0.747 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.139 2.783 0.889 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.434 3.211 0.712 1.00 0.00 H new ATOM 325 N SER A 26 -9.197 2.366 2.712 1.00 0.00 N ATOM 326 CA SER A 26 -8.913 3.544 3.523 1.00 0.00 C ATOM 327 C SER A 26 -7.596 3.382 4.275 1.00 0.00 C ATOM 328 O SER A 26 -6.669 4.174 4.105 1.00 0.00 O ATOM 329 CB SER A 26 -10.052 3.794 4.514 1.00 0.00 C ATOM 330 OG SER A 26 -11.251 4.132 3.838 1.00 0.00 O ATOM 0 H SER A 26 -10.181 2.097 2.689 1.00 0.00 H new ATOM 0 HA SER A 26 -8.827 4.401 2.856 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.212 2.903 5.121 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.776 4.599 5.195 1.00 0.00 H new ATOM 0 HG SER A 26 -11.964 4.285 4.493 1.00 0.00 H new ATOM 336 N SER A 27 -7.520 2.348 5.108 1.00 0.00 N ATOM 337 CA SER A 27 -6.319 2.083 5.890 1.00 0.00 C ATOM 338 C SER A 27 -5.078 2.100 5.002 1.00 0.00 C ATOM 339 O SER A 27 -4.157 2.888 5.218 1.00 0.00 O ATOM 340 CB SER A 27 -6.434 0.732 6.598 1.00 0.00 C ATOM 341 OG SER A 27 -5.256 0.436 7.328 1.00 0.00 O ATOM 0 H SER A 27 -8.277 1.681 5.258 1.00 0.00 H new ATOM 0 HA SER A 27 -6.221 2.870 6.638 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.290 0.743 7.272 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.617 -0.052 5.864 1.00 0.00 H new ATOM 0 HG SER A 27 -5.356 -0.432 7.772 1.00 0.00 H new ATOM 347 N CYS A 28 -5.062 1.225 4.002 1.00 0.00 N ATOM 348 CA CYS A 28 -3.934 1.137 3.081 1.00 0.00 C ATOM 349 C CYS A 28 -3.359 2.520 2.793 1.00 0.00 C ATOM 350 O CYS A 28 -2.151 2.737 2.897 1.00 0.00 O ATOM 351 CB CYS A 28 -4.367 0.470 1.775 1.00 0.00 C ATOM 352 SG CYS A 28 -3.044 -0.431 0.933 1.00 0.00 S ATOM 0 H CYS A 28 -5.817 0.567 3.808 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.159 0.531 3.551 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.185 -0.219 1.985 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.758 1.233 1.102 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.475 -1.248 1.769 1.00 0.00 H new ATOM 358 N THR A 29 -4.232 3.455 2.428 1.00 0.00 N ATOM 359 CA THR A 29 -3.811 4.816 2.122 1.00 0.00 C ATOM 360 C THR A 29 -2.750 5.298 3.105 1.00 0.00 C ATOM 361 O THR A 29 -1.622 5.599 2.716 1.00 0.00 O ATOM 362 CB THR A 29 -5.002 5.792 2.150 1.00 0.00 C ATOM 363 OG1 THR A 29 -5.990 5.388 1.195 1.00 0.00 O ATOM 364 CG2 THR A 29 -4.546 7.211 1.847 1.00 0.00 C ATOM 0 H THR A 29 -5.235 3.294 2.337 1.00 0.00 H new ATOM 0 HA THR A 29 -3.389 4.798 1.117 1.00 0.00 H new ATOM 0 HB THR A 29 -5.436 5.773 3.150 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.744 6.013 1.221 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.404 7.882 1.872 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.817 7.526 2.593 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.090 7.243 0.858 1.00 0.00 H new ATOM 372 N GLN A 30 -3.120 5.367 4.380 1.00 0.00 N ATOM 373 CA GLN A 30 -2.198 5.813 5.418 1.00 0.00 C ATOM 374 C GLN A 30 -0.813 5.208 5.213 1.00 0.00 C ATOM 375 O GLN A 30 0.191 5.922 5.197 1.00 0.00 O ATOM 376 CB GLN A 30 -2.732 5.434 6.801 1.00 0.00 C ATOM 377 CG GLN A 30 -3.957 6.231 7.219 1.00 0.00 C ATOM 378 CD GLN A 30 -3.691 7.723 7.277 1.00 0.00 C ATOM 379 OE1 GLN A 30 -2.877 8.189 8.075 1.00 0.00 O ATOM 380 NE2 GLN A 30 -4.377 8.480 6.430 1.00 0.00 N ATOM 0 H GLN A 30 -4.050 5.120 4.718 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.114 6.898 5.352 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.980 4.373 6.807 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.943 5.582 7.539 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.768 6.037 6.517 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.293 5.887 8.197 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.042 8.051 5.786 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.240 9.491 6.423 1.00 0.00 H new ATOM 389 N HIS A 31 -0.765 3.889 5.056 1.00 0.00 N ATOM 390 CA HIS A 31 0.498 3.189 4.851 1.00 0.00 C ATOM 391 C HIS A 31 1.278 3.803 3.692 1.00 0.00 C ATOM 392 O HIS A 31 2.467 4.091 3.818 1.00 0.00 O ATOM 393 CB HIS A 31 0.244 1.705 4.581 1.00 0.00 C ATOM 394 CG HIS A 31 1.492 0.927 4.297 1.00 0.00 C ATOM 395 ND1 HIS A 31 2.498 0.753 5.224 1.00 0.00 N ATOM 396 CD2 HIS A 31 1.892 0.273 3.182 1.00 0.00 C ATOM 397 CE1 HIS A 31 3.464 0.027 4.690 1.00 0.00 C ATOM 398 NE2 HIS A 31 3.121 -0.278 3.451 1.00 0.00 N ATOM 0 H HIS A 31 -1.586 3.284 5.067 1.00 0.00 H new ATOM 0 HA HIS A 31 1.093 3.289 5.759 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.259 1.268 5.444 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.435 1.609 3.734 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.497 1.126 6.173 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.346 0.198 2.253 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.379 -0.267 5.183 1.00 0.00 H new ATOM 406 N GLN A 32 0.599 3.998 2.566 1.00 0.00 N ATOM 407 CA GLN A 32 1.230 4.576 1.386 1.00 0.00 C ATOM 408 C GLN A 32 1.927 5.889 1.728 1.00 0.00 C ATOM 409 O GLN A 32 2.912 6.264 1.092 1.00 0.00 O ATOM 410 CB GLN A 32 0.190 4.809 0.288 1.00 0.00 C ATOM 411 CG GLN A 32 -0.211 3.542 -0.449 1.00 0.00 C ATOM 412 CD GLN A 32 0.934 2.940 -1.240 1.00 0.00 C ATOM 413 OE1 GLN A 32 1.899 3.627 -1.577 1.00 0.00 O ATOM 414 NE2 GLN A 32 0.832 1.651 -1.542 1.00 0.00 N ATOM 0 H GLN A 32 -0.387 3.764 2.446 1.00 0.00 H new ATOM 0 HA GLN A 32 1.979 3.872 1.025 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.699 5.259 0.731 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.587 5.527 -0.430 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.576 2.808 0.270 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.037 3.765 -1.125 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.014 1.120 -1.242 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.571 1.192 -2.074 1.00 0.00 H new ATOM 423 N ARG A 33 1.410 6.582 2.737 1.00 0.00 N ATOM 424 CA ARG A 33 1.982 7.854 3.163 1.00 0.00 C ATOM 425 C ARG A 33 3.208 7.630 4.044 1.00 0.00 C ATOM 426 O ARG A 33 4.296 8.128 3.751 1.00 0.00 O ATOM 427 CB ARG A 33 0.940 8.678 3.921 1.00 0.00 C ATOM 428 CG ARG A 33 -0.122 9.291 3.023 1.00 0.00 C ATOM 429 CD ARG A 33 0.348 10.606 2.421 1.00 0.00 C ATOM 430 NE ARG A 33 -0.475 11.013 1.285 1.00 0.00 N ATOM 431 CZ ARG A 33 -0.118 11.956 0.420 1.00 0.00 C ATOM 432 NH1 ARG A 33 1.040 12.585 0.561 1.00 0.00 N ATOM 433 NH2 ARG A 33 -0.920 12.270 -0.589 1.00 0.00 N ATOM 0 H ARG A 33 0.596 6.284 3.275 1.00 0.00 H new ATOM 0 HA ARG A 33 2.290 8.402 2.272 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.455 8.042 4.661 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.446 9.474 4.467 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.372 8.593 2.224 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.033 9.458 3.597 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.322 11.384 3.184 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.385 10.508 2.101 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.372 10.548 1.148 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.660 12.345 1.335 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.312 13.309 -0.105 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.812 11.787 -0.701 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.645 12.994 -1.253 1.00 0.00 H new ATOM 447 N LEU A 34 3.025 6.878 5.124 1.00 0.00 N ATOM 448 CA LEU A 34 4.116 6.589 6.048 1.00 0.00 C ATOM 449 C LEU A 34 5.402 6.274 5.291 1.00 0.00 C ATOM 450 O LEU A 34 6.503 6.484 5.802 1.00 0.00 O ATOM 451 CB LEU A 34 3.744 5.414 6.954 1.00 0.00 C ATOM 452 CG LEU A 34 2.459 5.575 7.768 1.00 0.00 C ATOM 453 CD1 LEU A 34 1.952 4.220 8.238 1.00 0.00 C ATOM 454 CD2 LEU A 34 2.690 6.501 8.953 1.00 0.00 C ATOM 0 H LEU A 34 2.132 6.458 5.381 1.00 0.00 H new ATOM 0 HA LEU A 34 4.285 7.474 6.661 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.650 4.521 6.337 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.569 5.239 7.645 1.00 0.00 H new ATOM 0 HG LEU A 34 1.699 6.022 7.127 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.037 4.354 8.815 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.746 3.589 7.374 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.709 3.745 8.862 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.765 6.604 9.520 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.465 6.083 9.595 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.005 7.480 8.593 1.00 0.00 H new ATOM 466 N HIS A 35 5.256 5.772 4.069 1.00 0.00 N ATOM 467 CA HIS A 35 6.406 5.432 3.240 1.00 0.00 C ATOM 468 C HIS A 35 7.115 6.691 2.751 1.00 0.00 C ATOM 469 O HIS A 35 8.345 6.756 2.728 1.00 0.00 O ATOM 470 CB HIS A 35 5.968 4.583 2.046 1.00 0.00 C ATOM 471 CG HIS A 35 5.991 3.110 2.317 1.00 0.00 C ATOM 472 ND1 HIS A 35 6.847 2.526 3.227 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.256 2.102 1.794 1.00 0.00 C ATOM 474 CE1 HIS A 35 6.638 1.222 3.250 1.00 0.00 C ATOM 475 NE2 HIS A 35 5.677 0.939 2.390 1.00 0.00 N ATOM 0 H HIS A 35 4.353 5.592 3.631 1.00 0.00 H new ATOM 0 HA HIS A 35 7.104 4.857 3.849 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.959 4.875 1.754 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.620 4.798 1.199 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.534 3.023 3.794 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.482 2.195 1.047 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.164 0.509 3.867 1.00 0.00 H new ATOM 483 N THR A 36 6.332 7.691 2.358 1.00 0.00 N ATOM 484 CA THR A 36 6.884 8.947 1.868 1.00 0.00 C ATOM 485 C THR A 36 7.417 9.799 3.014 1.00 0.00 C ATOM 486 O THR A 36 7.028 9.618 4.167 1.00 0.00 O ATOM 487 CB THR A 36 5.832 9.757 1.087 1.00 0.00 C ATOM 488 OG1 THR A 36 6.451 10.882 0.453 1.00 0.00 O ATOM 489 CG2 THR A 36 4.723 10.237 2.012 1.00 0.00 C ATOM 0 H THR A 36 5.313 7.655 2.370 1.00 0.00 H new ATOM 0 HA THR A 36 7.705 8.690 1.198 1.00 0.00 H new ATOM 0 HB THR A 36 5.396 9.108 0.328 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.776 11.391 -0.043 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.992 10.807 1.438 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.234 9.377 2.471 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.147 10.871 2.790 1.00 0.00 H new ATOM 497 N GLY A 37 8.308 10.730 2.690 1.00 0.00 N ATOM 498 CA GLY A 37 8.879 11.597 3.704 1.00 0.00 C ATOM 499 C GLY A 37 7.927 12.697 4.129 1.00 0.00 C ATOM 500 O GLY A 37 7.202 13.251 3.303 1.00 0.00 O ATOM 0 H GLY A 37 8.645 10.900 1.742 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.153 11.001 4.575 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.797 12.043 3.321 1.00 0.00 H new ATOM 504 N GLN A 38 7.927 13.013 5.420 1.00 0.00 N ATOM 505 CA GLN A 38 7.055 14.053 5.952 1.00 0.00 C ATOM 506 C GLN A 38 7.856 15.294 6.331 1.00 0.00 C ATOM 507 O GLN A 38 7.427 16.421 6.082 1.00 0.00 O ATOM 508 CB GLN A 38 6.291 13.532 7.172 1.00 0.00 C ATOM 509 CG GLN A 38 5.146 14.435 7.603 1.00 0.00 C ATOM 510 CD GLN A 38 4.495 13.975 8.892 1.00 0.00 C ATOM 511 OE1 GLN A 38 4.440 14.719 9.872 1.00 0.00 O ATOM 512 NE2 GLN A 38 3.997 12.744 8.899 1.00 0.00 N ATOM 0 H GLN A 38 8.521 12.564 6.117 1.00 0.00 H new ATOM 0 HA GLN A 38 6.342 14.327 5.175 1.00 0.00 H new ATOM 0 HB2 GLN A 38 5.897 12.541 6.948 1.00 0.00 H new ATOM 0 HB3 GLN A 38 6.986 13.418 8.004 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.518 15.452 7.731 1.00 0.00 H new ATOM 0 HG3 GLN A 38 4.396 14.467 6.813 1.00 0.00 H new ATOM 0 HE21 GLN A 38 4.065 12.162 8.064 1.00 0.00 H new ATOM 0 HE22 GLN A 38 3.547 12.381 9.739 1.00 0.00 H new ATOM 521 N ARG A 39 9.020 15.080 6.934 1.00 0.00 N ATOM 522 CA ARG A 39 9.880 16.182 7.348 1.00 0.00 C ATOM 523 C ARG A 39 11.323 15.713 7.515 1.00 0.00 C ATOM 524 O ARG A 39 11.591 14.600 7.970 1.00 0.00 O ATOM 525 CB ARG A 39 9.374 16.787 8.659 1.00 0.00 C ATOM 526 CG ARG A 39 10.337 17.785 9.280 1.00 0.00 C ATOM 527 CD ARG A 39 10.157 17.868 10.788 1.00 0.00 C ATOM 528 NE ARG A 39 10.828 16.770 11.480 1.00 0.00 N ATOM 529 CZ ARG A 39 10.863 16.647 12.802 1.00 0.00 C ATOM 530 NH1 ARG A 39 10.268 17.548 13.571 1.00 0.00 N ATOM 531 NH2 ARG A 39 11.494 15.620 13.358 1.00 0.00 N ATOM 0 H ARG A 39 9.390 14.153 7.147 1.00 0.00 H new ATOM 0 HA ARG A 39 9.852 16.944 6.569 1.00 0.00 H new ATOM 0 HB2 ARG A 39 8.419 17.281 8.477 1.00 0.00 H new ATOM 0 HB3 ARG A 39 9.187 15.984 9.372 1.00 0.00 H new ATOM 0 HG2 ARG A 39 11.362 17.495 9.050 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.178 18.769 8.839 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.551 18.818 11.148 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.094 17.852 11.028 1.00 0.00 H new ATOM 0 HE ARG A 39 11.295 16.059 10.917 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.782 18.338 13.148 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.297 17.451 14.586 1.00 0.00 H new ATOM 0 HH21 ARG A 39 11.953 14.924 12.770 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.520 15.527 14.373 1.00 0.00 H new ATOM 545 N PRO A 40 12.275 16.580 7.140 1.00 0.00 N ATOM 546 CA PRO A 40 13.706 16.276 7.239 1.00 0.00 C ATOM 547 C PRO A 40 14.188 16.222 8.684 1.00 0.00 C ATOM 548 O PRO A 40 13.675 16.935 9.547 1.00 0.00 O ATOM 549 CB PRO A 40 14.367 17.440 6.497 1.00 0.00 C ATOM 550 CG PRO A 40 13.390 18.560 6.601 1.00 0.00 C ATOM 551 CD PRO A 40 12.028 17.923 6.589 1.00 0.00 C ATOM 0 HA PRO A 40 13.945 15.297 6.824 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.323 17.705 6.949 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.566 17.184 5.456 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.546 19.130 7.517 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.503 19.255 5.769 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.317 18.482 7.197 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.616 17.874 5.581 1.00 0.00 H new ATOM 559 N SER A 41 15.177 15.373 8.942 1.00 0.00 N ATOM 560 CA SER A 41 15.727 15.224 10.285 1.00 0.00 C ATOM 561 C SER A 41 16.425 16.504 10.731 1.00 0.00 C ATOM 562 O SER A 41 17.441 16.901 10.162 1.00 0.00 O ATOM 563 CB SER A 41 16.708 14.051 10.329 1.00 0.00 C ATOM 564 OG SER A 41 16.035 12.816 10.164 1.00 0.00 O ATOM 0 H SER A 41 15.614 14.777 8.239 1.00 0.00 H new ATOM 0 HA SER A 41 14.902 15.024 10.969 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.456 14.169 9.545 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.241 14.054 11.280 1.00 0.00 H new ATOM 0 HG SER A 41 16.685 12.083 10.194 1.00 0.00 H new ATOM 570 N GLY A 42 15.872 17.147 11.755 1.00 0.00 N ATOM 571 CA GLY A 42 16.454 18.376 12.261 1.00 0.00 C ATOM 572 C GLY A 42 15.569 19.059 13.285 1.00 0.00 C ATOM 573 O GLY A 42 14.870 20.027 12.985 1.00 0.00 O ATOM 0 H GLY A 42 15.031 16.838 12.243 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.422 18.157 12.711 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.635 19.058 11.430 1.00 0.00 H new ATOM 577 N PRO A 43 15.590 18.549 14.525 1.00 0.00 N ATOM 578 CA PRO A 43 14.787 19.100 15.621 1.00 0.00 C ATOM 579 C PRO A 43 15.282 20.471 16.070 1.00 0.00 C ATOM 580 O PRO A 43 16.487 20.704 16.170 1.00 0.00 O ATOM 581 CB PRO A 43 14.965 18.073 16.742 1.00 0.00 C ATOM 582 CG PRO A 43 16.271 17.418 16.452 1.00 0.00 C ATOM 583 CD PRO A 43 16.399 17.396 14.954 1.00 0.00 C ATOM 0 HA PRO A 43 13.749 19.255 15.328 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.971 18.553 17.721 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.151 17.348 16.748 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.094 17.970 16.906 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.301 16.408 16.861 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.438 17.494 14.638 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.024 16.463 14.532 1.00 0.00 H new ATOM 591 N SER A 44 14.345 21.374 16.341 1.00 0.00 N ATOM 592 CA SER A 44 14.687 22.723 16.776 1.00 0.00 C ATOM 593 C SER A 44 15.321 22.701 18.164 1.00 0.00 C ATOM 594 O SER A 44 14.632 22.843 19.175 1.00 0.00 O ATOM 595 CB SER A 44 13.441 23.610 16.786 1.00 0.00 C ATOM 596 OG SER A 44 13.116 24.048 15.478 1.00 0.00 O ATOM 0 H SER A 44 13.343 21.196 16.267 1.00 0.00 H new ATOM 0 HA SER A 44 15.410 23.133 16.071 1.00 0.00 H new ATOM 0 HB2 SER A 44 12.601 23.058 17.207 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.610 24.473 17.430 1.00 0.00 H new ATOM 0 HG SER A 44 12.315 24.612 15.511 1.00 0.00 H new ATOM 602 N SER A 45 16.637 22.522 18.204 1.00 0.00 N ATOM 603 CA SER A 45 17.364 22.478 19.467 1.00 0.00 C ATOM 604 C SER A 45 17.678 23.886 19.964 1.00 0.00 C ATOM 605 O SER A 45 17.714 24.837 19.184 1.00 0.00 O ATOM 606 CB SER A 45 18.661 21.682 19.306 1.00 0.00 C ATOM 607 OG SER A 45 19.628 22.423 18.584 1.00 0.00 O ATOM 0 H SER A 45 17.222 22.405 17.376 1.00 0.00 H new ATOM 0 HA SER A 45 16.731 21.984 20.204 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.056 21.422 20.288 1.00 0.00 H new ATOM 0 HB3 SER A 45 18.455 20.746 18.788 1.00 0.00 H new ATOM 0 HG SER A 45 20.448 21.893 18.496 1.00 0.00 H new ATOM 613 N GLY A 46 17.904 24.011 21.268 1.00 0.00 N ATOM 614 CA GLY A 46 18.211 25.306 21.847 1.00 0.00 C ATOM 615 C GLY A 46 17.504 25.532 23.168 1.00 0.00 C ATOM 616 O GLY A 46 16.298 25.776 23.168 1.00 0.00 O ATOM 0 H GLY A 46 17.880 23.239 21.934 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.288 25.388 21.996 1.00 0.00 H new ATOM 0 HA3 GLY A 46 17.925 26.091 21.147 1.00 0.00 H new TER 620 GLY A 46 HETATM 621 ZN ZN A 181 4.832 -0.792 2.347 1.00 0.00 ZN