USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 311 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 20:sc= 0.585 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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= 0.00094 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 165:sc= -0.894 USER MOD Single : A 14 LYS NZ :NH3+ 160:sc= 1.14 (180deg=0.835) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 85:sc= 1.13 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.149 F(o=-1.2,f=-0.15) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 166:sc= -0.0095 (180deg=-0.154) USER MOD Single : A 41 SER OG : rot 4:sc= 0.779! USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 48:sc= 0.579 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.700 -15.536 -12.239 1.00 0.00 N ATOM 2 CA GLY A 1 7.598 -16.939 -12.594 1.00 0.00 C ATOM 3 C GLY A 1 7.508 -17.840 -11.378 1.00 0.00 C ATOM 4 O GLY A 1 8.507 -18.086 -10.704 1.00 0.00 O ATOM 0 H1 GLY A 1 7.759 -14.962 -13.104 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.861 -15.254 -11.693 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.554 -15.384 -11.665 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.718 -17.089 -13.220 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.465 -17.224 -13.190 1.00 0.00 H new ATOM 8 N SER A 2 6.305 -18.333 -11.097 1.00 0.00 N ATOM 9 CA SER A 2 6.087 -19.207 -9.951 1.00 0.00 C ATOM 10 C SER A 2 4.790 -19.996 -10.109 1.00 0.00 C ATOM 11 O SER A 2 3.712 -19.418 -10.242 1.00 0.00 O ATOM 12 CB SER A 2 6.044 -18.389 -8.659 1.00 0.00 C ATOM 13 OG SER A 2 4.908 -17.542 -8.628 1.00 0.00 O ATOM 0 H SER A 2 5.468 -18.142 -11.647 1.00 0.00 H new ATOM 0 HA SER A 2 6.918 -19.911 -9.900 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.024 -19.060 -7.801 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.951 -17.790 -8.574 1.00 0.00 H new ATOM 0 HG SER A 2 4.238 -17.870 -9.263 1.00 0.00 H new ATOM 19 N SER A 3 4.905 -21.320 -10.093 1.00 0.00 N ATOM 20 CA SER A 3 3.744 -22.190 -10.238 1.00 0.00 C ATOM 21 C SER A 3 2.975 -22.294 -8.924 1.00 0.00 C ATOM 22 O SER A 3 3.564 -22.272 -7.844 1.00 0.00 O ATOM 23 CB SER A 3 4.178 -23.582 -10.700 1.00 0.00 C ATOM 24 OG SER A 3 3.061 -24.441 -10.852 1.00 0.00 O ATOM 0 H SER A 3 5.791 -21.814 -9.981 1.00 0.00 H new ATOM 0 HA SER A 3 3.086 -21.754 -10.990 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.712 -23.504 -11.647 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.873 -24.008 -9.976 1.00 0.00 H new ATOM 0 HG SER A 3 3.365 -25.324 -11.150 1.00 0.00 H new ATOM 30 N GLY A 4 1.654 -22.407 -9.026 1.00 0.00 N ATOM 31 CA GLY A 4 0.825 -22.513 -7.840 1.00 0.00 C ATOM 32 C GLY A 4 1.104 -21.410 -6.838 1.00 0.00 C ATOM 33 O GLY A 4 1.609 -21.668 -5.745 1.00 0.00 O ATOM 0 H GLY A 4 1.144 -22.427 -9.909 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.225 -22.479 -8.130 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.994 -23.481 -7.367 1.00 0.00 H new ATOM 37 N SER A 5 0.776 -20.177 -7.210 1.00 0.00 N ATOM 38 CA SER A 5 0.999 -19.030 -6.338 1.00 0.00 C ATOM 39 C SER A 5 -0.214 -18.781 -5.447 1.00 0.00 C ATOM 40 O SER A 5 -1.240 -18.277 -5.904 1.00 0.00 O ATOM 41 CB SER A 5 1.301 -17.781 -7.169 1.00 0.00 C ATOM 42 OG SER A 5 1.549 -16.662 -6.337 1.00 0.00 O ATOM 0 H SER A 5 0.355 -19.947 -8.110 1.00 0.00 H new ATOM 0 HA SER A 5 1.856 -19.250 -5.702 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.167 -17.964 -7.805 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.460 -17.568 -7.829 1.00 0.00 H new ATOM 0 HG SER A 5 1.741 -15.878 -6.892 1.00 0.00 H new ATOM 48 N SER A 6 -0.088 -19.137 -4.173 1.00 0.00 N ATOM 49 CA SER A 6 -1.175 -18.956 -3.218 1.00 0.00 C ATOM 50 C SER A 6 -1.651 -17.507 -3.205 1.00 0.00 C ATOM 51 O SER A 6 -0.929 -16.600 -3.618 1.00 0.00 O ATOM 52 CB SER A 6 -0.723 -19.369 -1.815 1.00 0.00 C ATOM 53 OG SER A 6 -1.833 -19.534 -0.950 1.00 0.00 O ATOM 0 H SER A 6 0.756 -19.552 -3.778 1.00 0.00 H new ATOM 0 HA SER A 6 -2.006 -19.590 -3.526 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.160 -20.300 -1.870 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.051 -18.613 -1.409 1.00 0.00 H new ATOM 0 HG SER A 6 -1.518 -19.799 -0.061 1.00 0.00 H new ATOM 59 N GLY A 7 -2.874 -17.297 -2.727 1.00 0.00 N ATOM 60 CA GLY A 7 -3.428 -15.957 -2.669 1.00 0.00 C ATOM 61 C GLY A 7 -4.735 -15.902 -1.904 1.00 0.00 C ATOM 62 O GLY A 7 -5.812 -16.009 -2.490 1.00 0.00 O ATOM 0 H GLY A 7 -3.491 -18.031 -2.379 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.707 -15.289 -2.198 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.588 -15.589 -3.683 1.00 0.00 H new ATOM 66 N THR A 8 -4.642 -15.736 -0.588 1.00 0.00 N ATOM 67 CA THR A 8 -5.826 -15.671 0.260 1.00 0.00 C ATOM 68 C THR A 8 -6.434 -14.273 0.247 1.00 0.00 C ATOM 69 O THR A 8 -6.708 -13.695 1.298 1.00 0.00 O ATOM 70 CB THR A 8 -5.499 -16.062 1.713 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.389 -15.293 2.190 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.175 -17.545 1.814 1.00 0.00 C ATOM 0 H THR A 8 -3.759 -15.644 -0.086 1.00 0.00 H new ATOM 0 HA THR A 8 -6.545 -16.382 -0.146 1.00 0.00 H new ATOM 0 HB THR A 8 -6.375 -15.854 2.328 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.189 -15.547 3.115 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.947 -17.798 2.849 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.032 -18.128 1.478 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.313 -17.773 1.187 1.00 0.00 H new ATOM 80 N GLY A 9 -6.644 -13.735 -0.951 1.00 0.00 N ATOM 81 CA GLY A 9 -7.220 -12.409 -1.077 1.00 0.00 C ATOM 82 C GLY A 9 -6.175 -11.347 -1.359 1.00 0.00 C ATOM 83 O GLY A 9 -4.979 -11.637 -1.387 1.00 0.00 O ATOM 0 H GLY A 9 -6.426 -14.194 -1.836 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.957 -12.411 -1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.750 -12.158 -0.158 1.00 0.00 H new ATOM 87 N GLU A 10 -6.627 -10.115 -1.570 1.00 0.00 N ATOM 88 CA GLU A 10 -5.721 -9.008 -1.854 1.00 0.00 C ATOM 89 C GLU A 10 -6.477 -7.683 -1.895 1.00 0.00 C ATOM 90 O GLU A 10 -7.576 -7.599 -2.445 1.00 0.00 O ATOM 91 CB GLU A 10 -5.000 -9.238 -3.184 1.00 0.00 C ATOM 92 CG GLU A 10 -5.934 -9.287 -4.382 1.00 0.00 C ATOM 93 CD GLU A 10 -6.718 -10.583 -4.458 1.00 0.00 C ATOM 94 OE1 GLU A 10 -6.135 -11.605 -4.876 1.00 0.00 O ATOM 95 OE2 GLU A 10 -7.914 -10.575 -4.099 1.00 0.00 O ATOM 0 H GLU A 10 -7.614 -9.858 -1.550 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.984 -8.961 -1.053 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.271 -8.442 -3.335 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.444 -10.174 -3.129 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.629 -8.449 -4.331 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.353 -9.164 -5.296 1.00 0.00 H new ATOM 102 N LYS A 11 -5.882 -6.650 -1.309 1.00 0.00 N ATOM 103 CA LYS A 11 -6.496 -5.329 -1.278 1.00 0.00 C ATOM 104 C LYS A 11 -6.746 -4.812 -2.691 1.00 0.00 C ATOM 105 O LYS A 11 -6.031 -5.146 -3.636 1.00 0.00 O ATOM 106 CB LYS A 11 -5.605 -4.347 -0.515 1.00 0.00 C ATOM 107 CG LYS A 11 -5.167 -4.855 0.848 1.00 0.00 C ATOM 108 CD LYS A 11 -6.151 -4.457 1.934 1.00 0.00 C ATOM 109 CE LYS A 11 -7.233 -5.510 2.119 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.810 -6.581 3.063 1.00 0.00 N ATOM 0 H LYS A 11 -4.973 -6.703 -0.848 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.454 -5.414 -0.766 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.720 -4.131 -1.114 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.141 -3.407 -0.388 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.074 -5.941 0.820 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.181 -4.457 1.086 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.618 -4.312 2.874 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.611 -3.502 1.678 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.141 -5.036 2.491 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.477 -5.953 1.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.575 -7.279 3.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.958 -7.051 2.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.601 -6.162 3.992 1.00 0.00 H new ATOM 124 N PRO A 12 -7.784 -3.975 -2.841 1.00 0.00 N ATOM 125 CA PRO A 12 -8.151 -3.393 -4.136 1.00 0.00 C ATOM 126 C PRO A 12 -7.130 -2.370 -4.621 1.00 0.00 C ATOM 127 O PRO A 12 -6.981 -2.149 -5.823 1.00 0.00 O ATOM 128 CB PRO A 12 -9.494 -2.715 -3.852 1.00 0.00 C ATOM 129 CG PRO A 12 -9.469 -2.421 -2.392 1.00 0.00 C ATOM 130 CD PRO A 12 -8.679 -3.533 -1.759 1.00 0.00 C ATOM 0 HA PRO A 12 -8.196 -4.145 -4.923 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.609 -1.803 -4.438 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.329 -3.367 -4.110 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.006 -1.454 -2.197 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.479 -2.379 -1.985 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.119 -3.184 -0.891 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.326 -4.341 -1.417 1.00 0.00 H new ATOM 138 N TYR A 13 -6.429 -1.748 -3.679 1.00 0.00 N ATOM 139 CA TYR A 13 -5.423 -0.746 -4.011 1.00 0.00 C ATOM 140 C TYR A 13 -4.079 -1.093 -3.378 1.00 0.00 C ATOM 141 O TYR A 13 -3.979 -1.277 -2.165 1.00 0.00 O ATOM 142 CB TYR A 13 -5.877 0.638 -3.544 1.00 0.00 C ATOM 143 CG TYR A 13 -7.118 1.138 -4.249 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.029 1.796 -5.469 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.378 0.951 -3.695 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.160 2.256 -6.117 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.515 1.406 -4.336 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.400 2.058 -5.546 1.00 0.00 C ATOM 149 OH TYR A 13 -10.529 2.513 -6.189 1.00 0.00 O ATOM 0 H TYR A 13 -6.539 -1.920 -2.680 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.302 -0.735 -5.094 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.067 0.606 -2.471 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.067 1.350 -3.703 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.060 1.951 -5.919 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.471 0.441 -2.747 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.073 2.767 -7.064 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.487 1.252 -3.892 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.322 2.095 -5.793 1.00 0.00 H new ATOM 159 N LYS A 14 -3.046 -1.180 -4.209 1.00 0.00 N ATOM 160 CA LYS A 14 -1.706 -1.503 -3.734 1.00 0.00 C ATOM 161 C LYS A 14 -0.698 -0.456 -4.197 1.00 0.00 C ATOM 162 O LYS A 14 -0.928 0.252 -5.177 1.00 0.00 O ATOM 163 CB LYS A 14 -1.285 -2.887 -4.232 1.00 0.00 C ATOM 164 CG LYS A 14 0.026 -3.375 -3.639 1.00 0.00 C ATOM 165 CD LYS A 14 0.560 -4.585 -4.387 1.00 0.00 C ATOM 166 CE LYS A 14 1.248 -4.180 -5.682 1.00 0.00 C ATOM 167 NZ LYS A 14 2.673 -3.809 -5.460 1.00 0.00 N ATOM 0 H LYS A 14 -3.111 -1.031 -5.216 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.725 -1.507 -2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.071 -3.604 -3.994 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.195 -2.861 -5.318 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.762 -2.572 -3.671 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.121 -3.631 -2.590 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.264 -5.125 -3.753 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.260 -5.269 -4.607 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.194 -5.003 -6.395 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.718 -3.337 -6.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.192 -3.869 -6.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.726 -2.837 -5.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.098 -4.462 -4.771 1.00 0.00 H new ATOM 181 N CYS A 15 0.422 -0.364 -3.486 1.00 0.00 N ATOM 182 CA CYS A 15 1.466 0.595 -3.824 1.00 0.00 C ATOM 183 C CYS A 15 2.506 -0.036 -4.745 1.00 0.00 C ATOM 184 O CYS A 15 2.974 -1.147 -4.500 1.00 0.00 O ATOM 185 CB CYS A 15 2.142 1.114 -2.553 1.00 0.00 C ATOM 186 SG CYS A 15 3.019 2.696 -2.770 1.00 0.00 S ATOM 0 H CYS A 15 0.629 -0.943 -2.672 1.00 0.00 H new ATOM 0 HA CYS A 15 1.002 1.431 -4.348 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.387 1.233 -1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.849 0.364 -2.199 1.00 0.00 H new ATOM 191 N GLU A 16 2.864 0.683 -5.805 1.00 0.00 N ATOM 192 CA GLU A 16 3.848 0.193 -6.763 1.00 0.00 C ATOM 193 C GLU A 16 5.222 0.797 -6.488 1.00 0.00 C ATOM 194 O GLU A 16 6.171 0.574 -7.239 1.00 0.00 O ATOM 195 CB GLU A 16 3.411 0.522 -8.191 1.00 0.00 C ATOM 196 CG GLU A 16 2.449 -0.494 -8.783 1.00 0.00 C ATOM 197 CD GLU A 16 1.603 0.084 -9.901 1.00 0.00 C ATOM 198 OE1 GLU A 16 1.394 1.315 -9.911 1.00 0.00 O ATOM 199 OE2 GLU A 16 1.151 -0.695 -10.766 1.00 0.00 O ATOM 0 H GLU A 16 2.487 1.606 -6.021 1.00 0.00 H new ATOM 0 HA GLU A 16 3.917 -0.889 -6.653 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.939 1.505 -8.200 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.294 0.587 -8.826 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.014 -1.345 -9.163 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.796 -0.871 -7.996 1.00 0.00 H new ATOM 206 N GLU A 17 5.319 1.564 -5.406 1.00 0.00 N ATOM 207 CA GLU A 17 6.576 2.202 -5.033 1.00 0.00 C ATOM 208 C GLU A 17 7.343 1.346 -4.028 1.00 0.00 C ATOM 209 O GLU A 17 8.552 1.152 -4.155 1.00 0.00 O ATOM 210 CB GLU A 17 6.315 3.589 -4.443 1.00 0.00 C ATOM 211 CG GLU A 17 6.104 4.667 -5.494 1.00 0.00 C ATOM 212 CD GLU A 17 7.407 5.157 -6.096 1.00 0.00 C ATOM 213 OE1 GLU A 17 8.365 4.359 -6.166 1.00 0.00 O ATOM 214 OE2 GLU A 17 7.468 6.338 -6.497 1.00 0.00 O ATOM 0 H GLU A 17 4.543 1.758 -4.773 1.00 0.00 H new ATOM 0 HA GLU A 17 7.182 2.306 -5.933 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.435 3.542 -3.801 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.157 3.870 -3.810 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.466 4.277 -6.287 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.576 5.508 -5.045 1.00 0.00 H new ATOM 221 N CYS A 18 6.631 0.838 -3.028 1.00 0.00 N ATOM 222 CA CYS A 18 7.242 0.004 -2.000 1.00 0.00 C ATOM 223 C CYS A 18 6.530 -1.342 -1.896 1.00 0.00 C ATOM 224 O CYS A 18 7.169 -2.389 -1.809 1.00 0.00 O ATOM 225 CB CYS A 18 7.206 0.718 -0.647 1.00 0.00 C ATOM 226 SG CYS A 18 5.535 1.198 -0.104 1.00 0.00 S ATOM 0 H CYS A 18 5.630 0.989 -2.908 1.00 0.00 H new ATOM 0 HA CYS A 18 8.280 -0.175 -2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.649 0.067 0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.829 1.611 -0.703 1.00 0.00 H new ATOM 231 N GLY A 19 5.201 -1.304 -1.908 1.00 0.00 N ATOM 232 CA GLY A 19 4.423 -2.526 -1.814 1.00 0.00 C ATOM 233 C GLY A 19 3.549 -2.564 -0.577 1.00 0.00 C ATOM 234 O GLY A 19 3.839 -3.289 0.376 1.00 0.00 O ATOM 0 H GLY A 19 4.649 -0.449 -1.981 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.796 -2.623 -2.701 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.097 -3.382 -1.805 1.00 0.00 H new ATOM 238 N LYS A 20 2.476 -1.781 -0.588 1.00 0.00 N ATOM 239 CA LYS A 20 1.556 -1.727 0.542 1.00 0.00 C ATOM 240 C LYS A 20 0.117 -1.942 0.083 1.00 0.00 C ATOM 241 O LYS A 20 -0.205 -1.755 -1.090 1.00 0.00 O ATOM 242 CB LYS A 20 1.677 -0.382 1.261 1.00 0.00 C ATOM 243 CG LYS A 20 1.255 -0.431 2.719 1.00 0.00 C ATOM 244 CD LYS A 20 2.277 -1.164 3.571 1.00 0.00 C ATOM 245 CE LYS A 20 1.877 -1.170 5.039 1.00 0.00 C ATOM 246 NZ LYS A 20 2.888 -1.861 5.886 1.00 0.00 N ATOM 0 H LYS A 20 2.222 -1.174 -1.368 1.00 0.00 H new ATOM 0 HA LYS A 20 1.822 -2.527 1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.710 -0.040 1.202 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.067 0.355 0.740 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.127 0.584 3.096 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.288 -0.927 2.802 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.379 -2.190 3.216 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.252 -0.690 3.460 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.753 -0.144 5.386 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.911 -1.663 5.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.579 -1.844 6.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.989 -2.847 5.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.804 -1.375 5.800 1.00 0.00 H new ATOM 260 N GLY A 21 -0.745 -2.335 1.016 1.00 0.00 N ATOM 261 CA GLY A 21 -2.139 -2.568 0.687 1.00 0.00 C ATOM 262 C GLY A 21 -3.072 -1.624 1.419 1.00 0.00 C ATOM 263 O GLY A 21 -2.885 -1.349 2.604 1.00 0.00 O ATOM 0 H GLY A 21 -0.503 -2.496 1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.280 -2.453 -0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.401 -3.597 0.934 1.00 0.00 H new ATOM 267 N PHE A 22 -4.079 -1.123 0.710 1.00 0.00 N ATOM 268 CA PHE A 22 -5.044 -0.202 1.299 1.00 0.00 C ATOM 269 C PHE A 22 -6.460 -0.527 0.834 1.00 0.00 C ATOM 270 O PHE A 22 -6.653 -1.250 -0.144 1.00 0.00 O ATOM 271 CB PHE A 22 -4.693 1.241 0.931 1.00 0.00 C ATOM 272 CG PHE A 22 -3.229 1.553 1.057 1.00 0.00 C ATOM 273 CD1 PHE A 22 -2.332 1.133 0.089 1.00 0.00 C ATOM 274 CD2 PHE A 22 -2.751 2.266 2.145 1.00 0.00 C ATOM 275 CE1 PHE A 22 -0.984 1.418 0.202 1.00 0.00 C ATOM 276 CE2 PHE A 22 -1.404 2.554 2.263 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.520 2.129 1.291 1.00 0.00 C ATOM 0 H PHE A 22 -4.248 -1.339 -0.272 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.002 -0.314 2.382 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.010 1.434 -0.094 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.257 1.918 1.572 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.690 0.576 -0.764 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.438 2.600 2.909 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.295 1.085 -0.560 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.043 3.111 3.115 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.533 2.352 1.382 1.00 0.00 H new ATOM 287 N ILE A 23 -7.447 0.011 1.542 1.00 0.00 N ATOM 288 CA ILE A 23 -8.846 -0.221 1.202 1.00 0.00 C ATOM 289 C ILE A 23 -9.414 0.938 0.390 1.00 0.00 C ATOM 290 O ILE A 23 -9.930 0.743 -0.711 1.00 0.00 O ATOM 291 CB ILE A 23 -9.706 -0.419 2.464 1.00 0.00 C ATOM 292 CG1 ILE A 23 -9.020 -1.387 3.429 1.00 0.00 C ATOM 293 CG2 ILE A 23 -11.089 -0.930 2.087 1.00 0.00 C ATOM 294 CD1 ILE A 23 -9.341 -1.120 4.883 1.00 0.00 C ATOM 0 H ILE A 23 -7.304 0.611 2.355 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.879 -1.131 0.603 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.819 0.543 2.964 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.317 -2.406 3.181 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.941 -1.326 3.286 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.685 -1.065 2.989 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.578 -0.208 1.434 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.995 -1.884 1.568 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.820 -1.844 5.509 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.019 -0.113 5.148 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.416 -1.210 5.041 1.00 0.00 H new ATOM 306 N CYS A 24 -9.313 2.143 0.939 1.00 0.00 N ATOM 307 CA CYS A 24 -9.816 3.335 0.264 1.00 0.00 C ATOM 308 C CYS A 24 -8.720 3.990 -0.570 1.00 0.00 C ATOM 309 O CYS A 24 -7.537 3.698 -0.398 1.00 0.00 O ATOM 310 CB CYS A 24 -10.361 4.333 1.287 1.00 0.00 C ATOM 311 SG CYS A 24 -11.932 3.840 2.034 1.00 0.00 S ATOM 0 H CYS A 24 -8.888 2.321 1.849 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.623 3.032 -0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.622 4.468 2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -10.489 5.301 0.802 1.00 0.00 H new ATOM 0 HG CYS A 24 -12.310 4.746 2.886 1.00 0.00 H new ATOM 317 N ARG A 25 -9.123 4.876 -1.475 1.00 0.00 N ATOM 318 CA ARG A 25 -8.176 5.571 -2.338 1.00 0.00 C ATOM 319 C ARG A 25 -7.406 6.633 -1.558 1.00 0.00 C ATOM 320 O ARG A 25 -6.176 6.676 -1.597 1.00 0.00 O ATOM 321 CB ARG A 25 -8.907 6.219 -3.516 1.00 0.00 C ATOM 322 CG ARG A 25 -9.483 5.215 -4.501 1.00 0.00 C ATOM 323 CD ARG A 25 -10.903 4.820 -4.127 1.00 0.00 C ATOM 324 NE ARG A 25 -11.763 5.985 -3.934 1.00 0.00 N ATOM 325 CZ ARG A 25 -12.882 5.961 -3.219 1.00 0.00 C ATOM 326 NH1 ARG A 25 -13.275 4.839 -2.633 1.00 0.00 N ATOM 327 NH2 ARG A 25 -13.611 7.062 -3.089 1.00 0.00 N ATOM 0 H ARG A 25 -10.099 5.129 -1.629 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.465 4.838 -2.719 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.714 6.844 -3.133 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.217 6.878 -4.043 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.475 5.642 -5.504 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.852 4.327 -4.528 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.321 4.187 -4.909 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.885 4.227 -3.213 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.489 6.865 -4.372 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.718 3.990 -2.730 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -14.135 4.824 -2.085 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.312 7.928 -3.538 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.470 7.043 -2.540 1.00 0.00 H new ATOM 341 N ARG A 26 -8.138 7.487 -0.851 1.00 0.00 N ATOM 342 CA ARG A 26 -7.525 8.549 -0.063 1.00 0.00 C ATOM 343 C ARG A 26 -6.271 8.045 0.646 1.00 0.00 C ATOM 344 O ARG A 26 -5.200 8.641 0.532 1.00 0.00 O ATOM 345 CB ARG A 26 -8.521 9.092 0.964 1.00 0.00 C ATOM 346 CG ARG A 26 -9.429 10.180 0.416 1.00 0.00 C ATOM 347 CD ARG A 26 -10.462 9.611 -0.544 1.00 0.00 C ATOM 348 NE ARG A 26 -11.535 10.563 -0.820 1.00 0.00 N ATOM 349 CZ ARG A 26 -12.279 10.534 -1.920 1.00 0.00 C ATOM 350 NH1 ARG A 26 -12.067 9.606 -2.843 1.00 0.00 N ATOM 351 NH2 ARG A 26 -13.237 11.435 -2.099 1.00 0.00 N ATOM 0 H ARG A 26 -9.157 7.464 -0.808 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.240 9.352 -0.742 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.135 8.270 1.332 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.970 9.486 1.818 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.935 10.683 1.240 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.829 10.932 -0.097 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.974 9.333 -1.478 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -10.886 8.699 -0.122 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.723 11.290 -0.130 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.331 8.912 -2.709 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.640 9.586 -3.687 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.403 12.151 -1.391 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.808 11.412 -2.944 1.00 0.00 H new ATOM 365 N ASP A 27 -6.412 6.945 1.377 1.00 0.00 N ATOM 366 CA ASP A 27 -5.291 6.361 2.104 1.00 0.00 C ATOM 367 C ASP A 27 -4.093 6.157 1.182 1.00 0.00 C ATOM 368 O ASP A 27 -2.988 6.618 1.471 1.00 0.00 O ATOM 369 CB ASP A 27 -5.702 5.027 2.730 1.00 0.00 C ATOM 370 CG ASP A 27 -4.893 4.695 3.968 1.00 0.00 C ATOM 371 OD1 ASP A 27 -3.751 5.189 4.081 1.00 0.00 O ATOM 372 OD2 ASP A 27 -5.402 3.943 4.825 1.00 0.00 O ATOM 0 H ASP A 27 -7.292 6.440 1.482 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.003 7.052 2.896 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.760 5.061 2.989 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.580 4.231 1.995 1.00 0.00 H new ATOM 377 N LEU A 28 -4.319 5.462 0.072 1.00 0.00 N ATOM 378 CA LEU A 28 -3.257 5.196 -0.893 1.00 0.00 C ATOM 379 C LEU A 28 -2.484 6.470 -1.217 1.00 0.00 C ATOM 380 O LEU A 28 -1.290 6.573 -0.932 1.00 0.00 O ATOM 381 CB LEU A 28 -3.843 4.601 -2.174 1.00 0.00 C ATOM 382 CG LEU A 28 -2.870 4.429 -3.341 1.00 0.00 C ATOM 383 CD1 LEU A 28 -1.705 3.538 -2.937 1.00 0.00 C ATOM 384 CD2 LEU A 28 -3.587 3.854 -4.554 1.00 0.00 C ATOM 0 H LEU A 28 -5.227 5.073 -0.182 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.567 4.478 -0.449 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.269 3.626 -1.936 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.665 5.237 -2.503 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.476 5.410 -3.608 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.023 3.427 -3.780 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.175 3.990 -2.098 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.081 2.558 -2.643 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.879 3.739 -5.374 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.009 2.882 -4.300 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.387 4.529 -4.858 1.00 0.00 H new ATOM 396 N TYR A 29 -3.172 7.438 -1.812 1.00 0.00 N ATOM 397 CA TYR A 29 -2.549 8.706 -2.175 1.00 0.00 C ATOM 398 C TYR A 29 -1.832 9.323 -0.978 1.00 0.00 C ATOM 399 O TYR A 29 -0.691 9.774 -1.087 1.00 0.00 O ATOM 400 CB TYR A 29 -3.600 9.679 -2.711 1.00 0.00 C ATOM 401 CG TYR A 29 -4.354 9.155 -3.912 1.00 0.00 C ATOM 402 CD1 TYR A 29 -3.681 8.766 -5.064 1.00 0.00 C ATOM 403 CD2 TYR A 29 -5.739 9.048 -3.896 1.00 0.00 C ATOM 404 CE1 TYR A 29 -4.365 8.288 -6.164 1.00 0.00 C ATOM 405 CE2 TYR A 29 -6.432 8.569 -4.991 1.00 0.00 C ATOM 406 CZ TYR A 29 -5.740 8.191 -6.123 1.00 0.00 C ATOM 407 OH TYR A 29 -6.426 7.713 -7.216 1.00 0.00 O ATOM 0 H TYR A 29 -4.161 7.369 -2.053 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.813 8.510 -2.955 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.311 9.906 -1.917 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.112 10.616 -2.979 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.604 8.839 -5.099 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.284 9.345 -3.012 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.826 7.992 -7.052 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.509 8.491 -4.961 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.387 7.708 -7.023 1.00 0.00 H new ATOM 417 N THR A 30 -2.509 9.339 0.166 1.00 0.00 N ATOM 418 CA THR A 30 -1.939 9.900 1.384 1.00 0.00 C ATOM 419 C THR A 30 -0.548 9.336 1.651 1.00 0.00 C ATOM 420 O THR A 30 0.339 10.044 2.129 1.00 0.00 O ATOM 421 CB THR A 30 -2.836 9.622 2.605 1.00 0.00 C ATOM 422 OG1 THR A 30 -4.182 10.025 2.326 1.00 0.00 O ATOM 423 CG2 THR A 30 -2.324 10.361 3.832 1.00 0.00 C ATOM 0 H THR A 30 -3.454 8.969 0.274 1.00 0.00 H new ATOM 0 HA THR A 30 -1.869 10.977 1.232 1.00 0.00 H new ATOM 0 HB THR A 30 -2.813 8.552 2.809 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.649 9.303 1.856 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.973 10.149 4.681 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.310 10.031 4.059 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.321 11.433 3.636 1.00 0.00 H new ATOM 431 N HIS A 31 -0.363 8.058 1.338 1.00 0.00 N ATOM 432 CA HIS A 31 0.922 7.398 1.543 1.00 0.00 C ATOM 433 C HIS A 31 1.981 7.970 0.606 1.00 0.00 C ATOM 434 O HIS A 31 3.037 8.424 1.049 1.00 0.00 O ATOM 435 CB HIS A 31 0.787 5.892 1.321 1.00 0.00 C ATOM 436 CG HIS A 31 2.102 5.184 1.199 1.00 0.00 C ATOM 437 ND1 HIS A 31 3.144 5.376 2.081 1.00 0.00 N ATOM 438 CD2 HIS A 31 2.539 4.280 0.293 1.00 0.00 C ATOM 439 CE1 HIS A 31 4.167 4.622 1.721 1.00 0.00 C ATOM 440 NE2 HIS A 31 3.826 3.946 0.639 1.00 0.00 N ATOM 0 H HIS A 31 -1.086 7.458 0.941 1.00 0.00 H new ATOM 0 HA HIS A 31 1.236 7.579 2.571 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.226 5.460 2.150 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.204 5.717 0.417 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.128 6.002 2.886 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.980 3.893 -0.546 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.120 4.568 2.226 1.00 0.00 H new ATOM 448 N HIS A 32 1.693 7.944 -0.691 1.00 0.00 N ATOM 449 CA HIS A 32 2.622 8.459 -1.691 1.00 0.00 C ATOM 450 C HIS A 32 3.304 9.730 -1.195 1.00 0.00 C ATOM 451 O HIS A 32 4.447 10.013 -1.553 1.00 0.00 O ATOM 452 CB HIS A 32 1.888 8.740 -3.003 1.00 0.00 C ATOM 453 CG HIS A 32 2.783 8.736 -4.203 1.00 0.00 C ATOM 454 ND1 HIS A 32 3.867 7.980 -4.496 1.00 0.00 N flip ATOM 455 CD2 HIS A 32 2.609 9.585 -5.275 1.00 0.00 C flip ATOM 456 CE1 HIS A 32 4.323 8.382 -5.728 1.00 0.00 C flip ATOM 457 NE2 HIS A 32 3.545 9.351 -6.177 1.00 0.00 N flip ATOM 0 H HIS A 32 0.824 7.572 -1.074 1.00 0.00 H new ATOM 0 HA HIS A 32 3.386 7.701 -1.865 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.107 7.992 -3.140 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.393 9.709 -2.933 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.829 10.326 -5.364 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.178 7.973 -6.245 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.649 9.836 -7.068 1.00 0.00 H new ATOM 465 N MET A 33 2.595 10.493 -0.369 1.00 0.00 N ATOM 466 CA MET A 33 3.134 11.733 0.177 1.00 0.00 C ATOM 467 C MET A 33 4.594 11.560 0.582 1.00 0.00 C ATOM 468 O MET A 33 5.447 12.377 0.232 1.00 0.00 O ATOM 469 CB MET A 33 2.308 12.186 1.382 1.00 0.00 C ATOM 470 CG MET A 33 0.933 12.719 1.012 1.00 0.00 C ATOM 471 SD MET A 33 -0.188 12.790 2.422 1.00 0.00 S ATOM 472 CE MET A 33 -1.292 14.104 1.912 1.00 0.00 C ATOM 0 H MET A 33 1.647 10.274 -0.063 1.00 0.00 H new ATOM 0 HA MET A 33 3.079 12.496 -0.599 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.191 11.347 2.068 1.00 0.00 H new ATOM 0 HB3 MET A 33 2.857 12.961 1.917 1.00 0.00 H new ATOM 0 HG2 MET A 33 1.037 13.717 0.585 1.00 0.00 H new ATOM 0 HG3 MET A 33 0.498 12.086 0.239 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.045 14.267 2.683 1.00 0.00 H new ATOM 0 HE2 MET A 33 -0.722 15.021 1.762 1.00 0.00 H new ATOM 0 HE3 MET A 33 -1.783 13.826 0.979 1.00 0.00 H new ATOM 482 N VAL A 34 4.876 10.493 1.322 1.00 0.00 N ATOM 483 CA VAL A 34 6.233 10.213 1.775 1.00 0.00 C ATOM 484 C VAL A 34 7.115 9.758 0.617 1.00 0.00 C ATOM 485 O VAL A 34 8.335 9.926 0.648 1.00 0.00 O ATOM 486 CB VAL A 34 6.247 9.132 2.872 1.00 0.00 C ATOM 487 CG1 VAL A 34 5.301 9.506 4.003 1.00 0.00 C ATOM 488 CG2 VAL A 34 5.883 7.775 2.288 1.00 0.00 C ATOM 0 H VAL A 34 4.182 9.808 1.621 1.00 0.00 H new ATOM 0 HA VAL A 34 6.628 11.142 2.186 1.00 0.00 H new ATOM 0 HB VAL A 34 7.255 9.067 3.281 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.324 8.730 4.768 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.612 10.455 4.439 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.287 9.601 3.613 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.898 7.023 3.077 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.886 7.823 1.851 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.604 7.505 1.517 1.00 0.00 H new ATOM 498 N HIS A 35 6.491 9.181 -0.404 1.00 0.00 N ATOM 499 CA HIS A 35 7.219 8.702 -1.574 1.00 0.00 C ATOM 500 C HIS A 35 7.724 9.870 -2.415 1.00 0.00 C ATOM 501 O HIS A 35 8.810 9.811 -2.992 1.00 0.00 O ATOM 502 CB HIS A 35 6.325 7.796 -2.422 1.00 0.00 C ATOM 503 CG HIS A 35 6.400 6.351 -2.037 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.591 5.671 -1.893 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.422 5.456 -1.764 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.342 4.420 -1.550 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.033 4.263 -1.464 1.00 0.00 N ATOM 0 H HIS A 35 5.483 9.033 -0.445 1.00 0.00 H new ATOM 0 HA HIS A 35 8.079 8.129 -1.227 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.292 8.134 -2.335 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.607 7.899 -3.470 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.519 6.071 -2.030 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.359 5.645 -1.779 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.083 3.655 -1.370 1.00 0.00 H new ATOM 515 N THR A 36 6.927 10.933 -2.482 1.00 0.00 N ATOM 516 CA THR A 36 7.292 12.114 -3.254 1.00 0.00 C ATOM 517 C THR A 36 7.967 13.160 -2.373 1.00 0.00 C ATOM 518 O THR A 36 8.767 13.964 -2.850 1.00 0.00 O ATOM 519 CB THR A 36 6.061 12.746 -3.930 1.00 0.00 C ATOM 520 OG1 THR A 36 6.453 13.900 -4.682 1.00 0.00 O ATOM 521 CG2 THR A 36 5.018 13.140 -2.894 1.00 0.00 C ATOM 0 H THR A 36 6.025 10.999 -2.011 1.00 0.00 H new ATOM 0 HA THR A 36 7.991 11.785 -4.023 1.00 0.00 H new ATOM 0 HB THR A 36 5.623 12.007 -4.601 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.665 14.295 -5.110 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.158 13.584 -3.395 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.700 12.255 -2.343 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.448 13.863 -2.201 1.00 0.00 H new ATOM 529 N GLY A 37 7.640 13.142 -1.085 1.00 0.00 N ATOM 530 CA GLY A 37 8.224 14.094 -0.158 1.00 0.00 C ATOM 531 C GLY A 37 9.431 13.531 0.567 1.00 0.00 C ATOM 532 O GLY A 37 9.427 13.412 1.792 1.00 0.00 O ATOM 0 H GLY A 37 6.981 12.485 -0.667 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.517 14.993 -0.701 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.472 14.393 0.572 1.00 0.00 H new ATOM 536 N GLU A 38 10.465 13.182 -0.192 1.00 0.00 N ATOM 537 CA GLU A 38 11.683 12.626 0.387 1.00 0.00 C ATOM 538 C GLU A 38 12.827 12.655 -0.622 1.00 0.00 C ATOM 539 O GLU A 38 12.610 12.534 -1.828 1.00 0.00 O ATOM 540 CB GLU A 38 11.440 11.191 0.859 1.00 0.00 C ATOM 541 CG GLU A 38 12.497 10.681 1.825 1.00 0.00 C ATOM 542 CD GLU A 38 12.619 9.170 1.812 1.00 0.00 C ATOM 543 OE1 GLU A 38 13.339 8.642 0.939 1.00 0.00 O ATOM 544 OE2 GLU A 38 11.996 8.516 2.673 1.00 0.00 O ATOM 0 H GLU A 38 10.484 13.274 -1.208 1.00 0.00 H new ATOM 0 HA GLU A 38 11.962 13.240 1.243 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.463 11.136 1.340 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.405 10.533 -0.009 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.461 11.122 1.569 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.252 11.013 2.834 1.00 0.00 H new ATOM 551 N LYS A 39 14.047 12.815 -0.120 1.00 0.00 N ATOM 552 CA LYS A 39 15.227 12.859 -0.975 1.00 0.00 C ATOM 553 C LYS A 39 15.948 11.515 -0.978 1.00 0.00 C ATOM 554 O LYS A 39 15.828 10.718 -0.047 1.00 0.00 O ATOM 555 CB LYS A 39 16.181 13.960 -0.507 1.00 0.00 C ATOM 556 CG LYS A 39 15.730 15.359 -0.890 1.00 0.00 C ATOM 557 CD LYS A 39 14.599 15.844 0.000 1.00 0.00 C ATOM 558 CE LYS A 39 13.939 17.092 -0.567 1.00 0.00 C ATOM 559 NZ LYS A 39 13.132 16.790 -1.781 1.00 0.00 N ATOM 0 H LYS A 39 14.244 12.916 0.876 1.00 0.00 H new ATOM 0 HA LYS A 39 14.900 13.078 -1.991 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.283 13.904 0.577 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.169 13.777 -0.930 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.572 16.047 -0.816 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.404 15.365 -1.930 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.855 15.055 0.107 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.985 16.056 0.997 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.299 17.541 0.192 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.705 17.828 -0.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.516 17.599 -1.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.767 16.613 -2.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.548 15.947 -1.609 1.00 0.00 H new ATOM 573 N PRO A 40 16.715 11.256 -2.047 1.00 0.00 N ATOM 574 CA PRO A 40 17.472 10.009 -2.195 1.00 0.00 C ATOM 575 C PRO A 40 18.636 9.918 -1.214 1.00 0.00 C ATOM 576 O PRO A 40 19.570 10.718 -1.269 1.00 0.00 O ATOM 577 CB PRO A 40 17.989 10.076 -3.634 1.00 0.00 C ATOM 578 CG PRO A 40 18.041 11.531 -3.950 1.00 0.00 C ATOM 579 CD PRO A 40 16.904 12.160 -3.194 1.00 0.00 C ATOM 0 HA PRO A 40 16.858 9.132 -1.989 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.973 9.616 -3.723 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.326 9.546 -4.318 1.00 0.00 H new ATOM 0 HG2 PRO A 40 18.996 11.962 -3.648 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.939 11.701 -5.022 1.00 0.00 H new ATOM 0 HD2 PRO A 40 17.147 13.172 -2.872 1.00 0.00 H new ATOM 0 HD3 PRO A 40 16.004 12.227 -3.805 1.00 0.00 H new ATOM 587 N SER A 41 18.574 8.937 -0.319 1.00 0.00 N ATOM 588 CA SER A 41 19.623 8.744 0.676 1.00 0.00 C ATOM 589 C SER A 41 20.250 7.360 0.542 1.00 0.00 C ATOM 590 O SER A 41 19.582 6.343 0.727 1.00 0.00 O ATOM 591 CB SER A 41 19.057 8.926 2.086 1.00 0.00 C ATOM 592 OG SER A 41 18.295 7.797 2.479 1.00 0.00 O ATOM 0 H SER A 41 17.809 8.264 -0.262 1.00 0.00 H new ATOM 0 HA SER A 41 20.396 9.492 0.503 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.873 9.082 2.792 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.433 9.819 2.118 1.00 0.00 H new ATOM 0 HG SER A 41 18.350 7.107 1.785 1.00 0.00 H new ATOM 598 N GLY A 42 21.539 7.329 0.219 1.00 0.00 N ATOM 599 CA GLY A 42 22.236 6.066 0.065 1.00 0.00 C ATOM 600 C GLY A 42 23.680 6.248 -0.361 1.00 0.00 C ATOM 601 O GLY A 42 24.571 6.453 0.464 1.00 0.00 O ATOM 0 H GLY A 42 22.113 8.157 0.061 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.205 5.520 1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.717 5.456 -0.674 1.00 0.00 H new ATOM 605 N PRO A 43 23.927 6.171 -1.677 1.00 0.00 N ATOM 606 CA PRO A 43 25.271 6.325 -2.240 1.00 0.00 C ATOM 607 C PRO A 43 25.787 7.756 -2.127 1.00 0.00 C ATOM 608 O PRO A 43 26.989 7.984 -1.989 1.00 0.00 O ATOM 609 CB PRO A 43 25.087 5.938 -3.709 1.00 0.00 C ATOM 610 CG PRO A 43 23.650 6.211 -3.996 1.00 0.00 C ATOM 611 CD PRO A 43 22.912 5.929 -2.716 1.00 0.00 C ATOM 0 HA PRO A 43 26.005 5.716 -1.713 1.00 0.00 H new ATOM 0 HB2 PRO A 43 25.738 6.524 -4.357 1.00 0.00 H new ATOM 0 HB3 PRO A 43 25.332 4.889 -3.876 1.00 0.00 H new ATOM 0 HG2 PRO A 43 23.504 7.244 -4.311 1.00 0.00 H new ATOM 0 HG3 PRO A 43 23.286 5.577 -4.804 1.00 0.00 H new ATOM 0 HD2 PRO A 43 22.050 6.585 -2.596 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.540 4.905 -2.684 1.00 0.00 H new ATOM 619 N SER A 44 24.870 8.717 -2.186 1.00 0.00 N ATOM 620 CA SER A 44 25.233 10.126 -2.093 1.00 0.00 C ATOM 621 C SER A 44 25.471 10.532 -0.642 1.00 0.00 C ATOM 622 O SER A 44 24.831 10.012 0.272 1.00 0.00 O ATOM 623 CB SER A 44 24.135 10.999 -2.705 1.00 0.00 C ATOM 624 OG SER A 44 24.337 11.170 -4.098 1.00 0.00 O ATOM 0 H SER A 44 23.871 8.545 -2.298 1.00 0.00 H new ATOM 0 HA SER A 44 26.158 10.274 -2.650 1.00 0.00 H new ATOM 0 HB2 SER A 44 23.162 10.541 -2.529 1.00 0.00 H new ATOM 0 HB3 SER A 44 24.123 11.972 -2.214 1.00 0.00 H new ATOM 0 HG SER A 44 23.622 11.730 -4.466 1.00 0.00 H new ATOM 630 N SER A 45 26.397 11.464 -0.439 1.00 0.00 N ATOM 631 CA SER A 45 26.723 11.937 0.901 1.00 0.00 C ATOM 632 C SER A 45 25.859 13.137 1.279 1.00 0.00 C ATOM 633 O SER A 45 26.220 14.283 1.018 1.00 0.00 O ATOM 634 CB SER A 45 28.203 12.315 0.985 1.00 0.00 C ATOM 635 OG SER A 45 28.542 13.275 0.000 1.00 0.00 O ATOM 0 H SER A 45 26.934 11.906 -1.185 1.00 0.00 H new ATOM 0 HA SER A 45 26.520 11.129 1.604 1.00 0.00 H new ATOM 0 HB2 SER A 45 28.424 12.712 1.976 1.00 0.00 H new ATOM 0 HB3 SER A 45 28.817 11.424 0.855 1.00 0.00 H new ATOM 0 HG SER A 45 27.880 13.998 0.006 1.00 0.00 H new ATOM 641 N GLY A 46 24.713 12.862 1.896 1.00 0.00 N ATOM 642 CA GLY A 46 23.814 13.927 2.300 1.00 0.00 C ATOM 643 C GLY A 46 22.589 13.408 3.025 1.00 0.00 C ATOM 644 O GLY A 46 22.509 13.549 4.244 1.00 0.00 O ATOM 0 H GLY A 46 24.392 11.921 2.123 1.00 0.00 H new ATOM 0 HA2 GLY A 46 24.348 14.623 2.947 1.00 0.00 H new ATOM 0 HA3 GLY A 46 23.501 14.487 1.419 1.00 0.00 H new TER 648 GLY A 46 HETATM 649 ZN ZN A 201 4.502 2.922 -1.005 1.00 0.00 ZN