USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 310 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 180:sc= 0 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= -0.0023 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.22) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0688 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 26 GLN : amide:sc= -3! C(o=-3!,f=-11!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.4 K(o=-1.4,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.448 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=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 13.109 -14.929 6.759 1.00 0.00 N ATOM 2 CA GLY A 1 12.144 -16.003 6.616 1.00 0.00 C ATOM 3 C GLY A 1 11.395 -16.285 7.903 1.00 0.00 C ATOM 4 O GLY A 1 11.941 -16.885 8.829 1.00 0.00 O ATOM 0 H1 GLY A 1 13.594 -14.775 5.852 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.618 -14.057 7.041 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.807 -15.184 7.486 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.431 -15.744 5.833 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.658 -16.908 6.293 1.00 0.00 H new ATOM 8 N SER A 2 10.140 -15.849 7.962 1.00 0.00 N ATOM 9 CA SER A 2 9.316 -16.053 9.148 1.00 0.00 C ATOM 10 C SER A 2 8.044 -16.820 8.800 1.00 0.00 C ATOM 11 O SER A 2 7.609 -16.833 7.649 1.00 0.00 O ATOM 12 CB SER A 2 8.957 -14.708 9.782 1.00 0.00 C ATOM 13 OG SER A 2 7.960 -14.039 9.030 1.00 0.00 O ATOM 0 H SER A 2 9.672 -15.353 7.203 1.00 0.00 H new ATOM 0 HA SER A 2 9.890 -16.642 9.863 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.604 -14.866 10.801 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.848 -14.084 9.847 1.00 0.00 H new ATOM 0 HG SER A 2 7.747 -13.183 9.457 1.00 0.00 H new ATOM 19 N SER A 3 7.452 -17.458 9.805 1.00 0.00 N ATOM 20 CA SER A 3 6.231 -18.231 9.606 1.00 0.00 C ATOM 21 C SER A 3 5.066 -17.614 10.373 1.00 0.00 C ATOM 22 O SER A 3 5.262 -16.935 11.380 1.00 0.00 O ATOM 23 CB SER A 3 6.441 -19.679 10.052 1.00 0.00 C ATOM 24 OG SER A 3 7.130 -20.423 9.062 1.00 0.00 O ATOM 0 H SER A 3 7.798 -17.455 10.765 1.00 0.00 H new ATOM 0 HA SER A 3 5.991 -18.217 8.543 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.006 -19.697 10.984 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.476 -20.144 10.255 1.00 0.00 H new ATOM 0 HG SER A 3 7.253 -21.344 9.372 1.00 0.00 H new ATOM 30 N GLY A 4 3.852 -17.856 9.889 1.00 0.00 N ATOM 31 CA GLY A 4 2.672 -17.317 10.540 1.00 0.00 C ATOM 32 C GLY A 4 1.458 -17.316 9.633 1.00 0.00 C ATOM 33 O GLY A 4 1.483 -16.728 8.552 1.00 0.00 O ATOM 0 H GLY A 4 3.664 -18.416 9.057 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.454 -17.903 11.433 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.876 -16.298 10.869 1.00 0.00 H new ATOM 37 N SER A 5 0.393 -17.979 10.072 1.00 0.00 N ATOM 38 CA SER A 5 -0.835 -18.057 9.288 1.00 0.00 C ATOM 39 C SER A 5 -1.457 -16.675 9.114 1.00 0.00 C ATOM 40 O SER A 5 -1.004 -15.698 9.712 1.00 0.00 O ATOM 41 CB SER A 5 -1.836 -18.997 9.963 1.00 0.00 C ATOM 42 OG SER A 5 -2.135 -18.565 11.278 1.00 0.00 O ATOM 0 H SER A 5 0.355 -18.470 10.965 1.00 0.00 H new ATOM 0 HA SER A 5 -0.584 -18.450 8.303 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.752 -19.041 9.374 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.428 -20.007 9.993 1.00 0.00 H new ATOM 0 HG SER A 5 -2.778 -19.182 11.687 1.00 0.00 H new ATOM 48 N SER A 6 -2.497 -16.600 8.289 1.00 0.00 N ATOM 49 CA SER A 6 -3.179 -15.338 8.031 1.00 0.00 C ATOM 50 C SER A 6 -4.651 -15.572 7.706 1.00 0.00 C ATOM 51 O SER A 6 -4.984 -16.234 6.724 1.00 0.00 O ATOM 52 CB SER A 6 -2.503 -14.594 6.878 1.00 0.00 C ATOM 53 OG SER A 6 -1.155 -14.286 7.190 1.00 0.00 O ATOM 0 H SER A 6 -2.885 -17.399 7.788 1.00 0.00 H new ATOM 0 HA SER A 6 -3.116 -14.729 8.933 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.540 -15.204 5.976 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.049 -13.675 6.664 1.00 0.00 H new ATOM 0 HG SER A 6 -0.745 -13.812 6.437 1.00 0.00 H new ATOM 59 N GLY A 7 -5.530 -15.024 8.540 1.00 0.00 N ATOM 60 CA GLY A 7 -6.956 -15.184 8.326 1.00 0.00 C ATOM 61 C GLY A 7 -7.412 -14.603 7.002 1.00 0.00 C ATOM 62 O GLY A 7 -7.168 -13.431 6.713 1.00 0.00 O ATOM 0 H GLY A 7 -5.279 -14.472 9.360 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.209 -16.244 8.361 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.499 -14.700 9.138 1.00 0.00 H new ATOM 66 N THR A 8 -8.076 -15.424 6.194 1.00 0.00 N ATOM 67 CA THR A 8 -8.565 -14.986 4.893 1.00 0.00 C ATOM 68 C THR A 8 -9.458 -13.757 5.027 1.00 0.00 C ATOM 69 O THR A 8 -10.124 -13.569 6.044 1.00 0.00 O ATOM 70 CB THR A 8 -9.351 -16.104 4.183 1.00 0.00 C ATOM 71 OG1 THR A 8 -9.749 -15.669 2.878 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.580 -16.496 4.989 1.00 0.00 C ATOM 0 H THR A 8 -8.287 -16.396 6.418 1.00 0.00 H new ATOM 0 HA THR A 8 -7.690 -14.732 4.295 1.00 0.00 H new ATOM 0 HB THR A 8 -8.702 -16.975 4.093 1.00 0.00 H new ATOM 0 HG1 THR A 8 -10.247 -16.386 2.432 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.120 -17.287 4.468 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.272 -16.853 5.972 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.230 -15.629 5.105 1.00 0.00 H new ATOM 80 N GLY A 9 -9.468 -12.923 3.991 1.00 0.00 N ATOM 81 CA GLY A 9 -10.284 -11.723 4.013 1.00 0.00 C ATOM 82 C GLY A 9 -9.452 -10.458 4.078 1.00 0.00 C ATOM 83 O GLY A 9 -8.471 -10.390 4.817 1.00 0.00 O ATOM 0 H GLY A 9 -8.926 -13.057 3.138 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.910 -11.697 3.121 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.954 -11.758 4.872 1.00 0.00 H new ATOM 87 N GLU A 10 -9.845 -9.453 3.301 1.00 0.00 N ATOM 88 CA GLU A 10 -9.126 -8.185 3.272 1.00 0.00 C ATOM 89 C GLU A 10 -10.016 -7.067 2.737 1.00 0.00 C ATOM 90 O GLU A 10 -11.084 -7.321 2.179 1.00 0.00 O ATOM 91 CB GLU A 10 -7.867 -8.306 2.411 1.00 0.00 C ATOM 92 CG GLU A 10 -8.151 -8.704 0.972 1.00 0.00 C ATOM 93 CD GLU A 10 -6.912 -8.656 0.099 1.00 0.00 C ATOM 94 OE1 GLU A 10 -5.794 -8.753 0.647 1.00 0.00 O ATOM 95 OE2 GLU A 10 -7.061 -8.522 -1.134 1.00 0.00 O ATOM 0 H GLU A 10 -10.656 -9.493 2.684 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.836 -7.938 4.293 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.339 -7.353 2.418 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.200 -9.043 2.858 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.566 -9.712 0.953 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.909 -8.039 0.558 1.00 0.00 H new ATOM 102 N LYS A 11 -9.570 -5.828 2.912 1.00 0.00 N ATOM 103 CA LYS A 11 -10.323 -4.669 2.448 1.00 0.00 C ATOM 104 C LYS A 11 -10.292 -4.575 0.926 1.00 0.00 C ATOM 105 O LYS A 11 -9.391 -5.093 0.266 1.00 0.00 O ATOM 106 CB LYS A 11 -9.756 -3.387 3.060 1.00 0.00 C ATOM 107 CG LYS A 11 -10.121 -3.198 4.522 1.00 0.00 C ATOM 108 CD LYS A 11 -11.518 -2.622 4.678 1.00 0.00 C ATOM 109 CE LYS A 11 -12.150 -3.039 5.997 1.00 0.00 C ATOM 110 NZ LYS A 11 -13.427 -2.318 6.254 1.00 0.00 N ATOM 0 H LYS A 11 -8.689 -5.600 3.373 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.358 -4.789 2.767 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.670 -3.398 2.964 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.118 -2.531 2.490 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.061 -4.155 5.039 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.398 -2.534 4.996 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.472 -1.534 4.623 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.145 -2.957 3.851 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.335 -4.113 5.987 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.453 -2.843 6.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.965 -2.817 6.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.221 -1.350 6.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.988 -2.283 5.379 1.00 0.00 H new ATOM 124 N PRO A 12 -11.299 -3.897 0.353 1.00 0.00 N ATOM 125 CA PRO A 12 -11.408 -3.718 -1.098 1.00 0.00 C ATOM 126 C PRO A 12 -10.336 -2.784 -1.648 1.00 0.00 C ATOM 127 O PRO A 12 -10.190 -2.637 -2.862 1.00 0.00 O ATOM 128 CB PRO A 12 -12.797 -3.100 -1.275 1.00 0.00 C ATOM 129 CG PRO A 12 -13.078 -2.422 0.021 1.00 0.00 C ATOM 130 CD PRO A 12 -12.407 -3.254 1.078 1.00 0.00 C ATOM 0 HA PRO A 12 -11.272 -4.656 -1.636 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.813 -2.392 -2.104 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.545 -3.863 -1.493 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.689 -1.404 0.021 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.151 -2.354 0.201 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.045 -2.640 1.903 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.089 -3.990 1.504 1.00 0.00 H new ATOM 138 N TYR A 13 -9.586 -2.155 -0.749 1.00 0.00 N ATOM 139 CA TYR A 13 -8.528 -1.234 -1.146 1.00 0.00 C ATOM 140 C TYR A 13 -7.191 -1.647 -0.539 1.00 0.00 C ATOM 141 O TYR A 13 -7.132 -2.125 0.593 1.00 0.00 O ATOM 142 CB TYR A 13 -8.877 0.192 -0.716 1.00 0.00 C ATOM 143 CG TYR A 13 -10.150 0.718 -1.341 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.130 1.348 -2.579 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.372 0.585 -0.693 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.290 1.831 -3.153 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.537 1.064 -1.260 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.491 1.686 -2.490 1.00 0.00 C ATOM 149 OH TYR A 13 -13.649 2.165 -3.059 1.00 0.00 O ATOM 0 H TYR A 13 -9.692 -2.267 0.259 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.440 -1.268 -2.232 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.976 0.222 0.369 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.052 0.854 -0.979 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.192 1.462 -3.102 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.412 0.099 0.271 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.257 2.320 -4.116 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.479 0.952 -0.743 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.406 1.982 -2.464 1.00 0.00 H new ATOM 159 N GLU A 14 -6.119 -1.457 -1.302 1.00 0.00 N ATOM 160 CA GLU A 14 -4.781 -1.810 -0.840 1.00 0.00 C ATOM 161 C GLU A 14 -3.725 -0.944 -1.519 1.00 0.00 C ATOM 162 O GLU A 14 -3.584 -0.961 -2.743 1.00 0.00 O ATOM 163 CB GLU A 14 -4.497 -3.289 -1.113 1.00 0.00 C ATOM 164 CG GLU A 14 -3.114 -3.735 -0.669 1.00 0.00 C ATOM 165 CD GLU A 14 -2.568 -4.870 -1.513 1.00 0.00 C ATOM 166 OE1 GLU A 14 -3.317 -5.837 -1.762 1.00 0.00 O ATOM 167 OE2 GLU A 14 -1.392 -4.791 -1.925 1.00 0.00 O ATOM 0 H GLU A 14 -6.151 -1.061 -2.242 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.736 -1.631 0.234 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.246 -3.894 -0.603 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.606 -3.480 -2.181 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.430 -2.888 -0.719 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.155 -4.050 0.374 1.00 0.00 H new ATOM 174 N CYS A 15 -2.985 -0.186 -0.717 1.00 0.00 N ATOM 175 CA CYS A 15 -1.941 0.689 -1.239 1.00 0.00 C ATOM 176 C CYS A 15 -0.904 -0.109 -2.023 1.00 0.00 C ATOM 177 O CYS A 15 -0.302 -1.047 -1.501 1.00 0.00 O ATOM 178 CB CYS A 15 -1.261 1.444 -0.095 1.00 0.00 C ATOM 179 SG CYS A 15 -0.622 3.085 -0.564 1.00 0.00 S ATOM 0 H CYS A 15 -3.089 -0.160 0.297 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.407 1.407 -1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.973 1.563 0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.437 0.840 0.286 1.00 0.00 H new ATOM 184 N SER A 16 -0.701 0.270 -3.281 1.00 0.00 N ATOM 185 CA SER A 16 0.260 -0.412 -4.139 1.00 0.00 C ATOM 186 C SER A 16 1.669 0.132 -3.917 1.00 0.00 C ATOM 187 O SER A 16 2.518 0.069 -4.805 1.00 0.00 O ATOM 188 CB SER A 16 -0.134 -0.252 -5.609 1.00 0.00 C ATOM 189 OG SER A 16 -1.250 -1.064 -5.929 1.00 0.00 O ATOM 0 H SER A 16 -1.189 1.046 -3.728 1.00 0.00 H new ATOM 0 HA SER A 16 0.253 -1.471 -3.881 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.369 0.792 -5.814 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.709 -0.520 -6.246 1.00 0.00 H new ATOM 0 HG SER A 16 -1.483 -0.942 -6.873 1.00 0.00 H new ATOM 195 N VAL A 17 1.908 0.665 -2.723 1.00 0.00 N ATOM 196 CA VAL A 17 3.213 1.219 -2.381 1.00 0.00 C ATOM 197 C VAL A 17 3.769 0.575 -1.117 1.00 0.00 C ATOM 198 O VAL A 17 4.699 -0.231 -1.175 1.00 0.00 O ATOM 199 CB VAL A 17 3.139 2.744 -2.177 1.00 0.00 C ATOM 200 CG1 VAL A 17 4.490 3.291 -1.743 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.661 3.429 -3.449 1.00 0.00 C ATOM 0 H VAL A 17 1.215 0.725 -1.977 1.00 0.00 H new ATOM 0 HA VAL A 17 3.878 1.003 -3.218 1.00 0.00 H new ATOM 0 HB VAL A 17 2.418 2.953 -1.386 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.418 4.370 -1.604 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.788 2.823 -0.805 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.234 3.073 -2.509 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.615 4.506 -3.287 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.355 3.214 -4.261 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.670 3.059 -3.711 1.00 0.00 H new ATOM 211 N CYS A 18 3.195 0.934 0.026 1.00 0.00 N ATOM 212 CA CYS A 18 3.633 0.392 1.306 1.00 0.00 C ATOM 213 C CYS A 18 2.936 -0.933 1.602 1.00 0.00 C ATOM 214 O CYS A 18 3.516 -1.829 2.214 1.00 0.00 O ATOM 215 CB CYS A 18 3.352 1.391 2.431 1.00 0.00 C ATOM 216 SG CYS A 18 1.623 1.960 2.504 1.00 0.00 S ATOM 0 H CYS A 18 2.424 1.599 0.092 1.00 0.00 H new ATOM 0 HA CYS A 18 4.707 0.214 1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.613 0.931 3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.003 2.256 2.306 1.00 0.00 H new ATOM 221 N GLY A 19 1.687 -1.050 1.162 1.00 0.00 N ATOM 222 CA GLY A 19 0.931 -2.268 1.389 1.00 0.00 C ATOM 223 C GLY A 19 -0.109 -2.110 2.480 1.00 0.00 C ATOM 224 O GLY A 19 -0.358 -3.038 3.250 1.00 0.00 O ATOM 0 H GLY A 19 1.185 -0.323 0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.439 -2.565 0.463 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.616 -3.072 1.658 1.00 0.00 H new ATOM 228 N LYS A 20 -0.718 -0.931 2.549 1.00 0.00 N ATOM 229 CA LYS A 20 -1.737 -0.653 3.554 1.00 0.00 C ATOM 230 C LYS A 20 -3.123 -1.032 3.043 1.00 0.00 C ATOM 231 O LYS A 20 -3.306 -1.295 1.855 1.00 0.00 O ATOM 232 CB LYS A 20 -1.712 0.827 3.940 1.00 0.00 C ATOM 233 CG LYS A 20 -2.200 1.096 5.353 1.00 0.00 C ATOM 234 CD LYS A 20 -1.824 2.493 5.817 1.00 0.00 C ATOM 235 CE LYS A 20 -1.700 2.563 7.331 1.00 0.00 C ATOM 236 NZ LYS A 20 -3.020 2.413 8.003 1.00 0.00 N ATOM 0 H LYS A 20 -0.523 -0.152 1.920 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.516 -1.256 4.435 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.694 1.203 3.839 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.330 1.387 3.238 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.283 0.977 5.394 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.773 0.359 6.033 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.879 2.788 5.360 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.577 3.205 5.479 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.025 1.780 7.677 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.254 3.516 7.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.893 2.466 9.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.656 3.175 7.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.434 1.493 7.752 1.00 0.00 H new ATOM 250 N ALA A 21 -4.097 -1.057 3.947 1.00 0.00 N ATOM 251 CA ALA A 21 -5.466 -1.400 3.587 1.00 0.00 C ATOM 252 C ALA A 21 -6.455 -0.394 4.165 1.00 0.00 C ATOM 253 O ALA A 21 -6.407 -0.074 5.353 1.00 0.00 O ATOM 254 CB ALA A 21 -5.801 -2.806 4.063 1.00 0.00 C ATOM 0 H ALA A 21 -3.962 -0.843 4.935 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.548 -1.367 2.501 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.827 -3.049 3.787 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.121 -3.519 3.597 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.695 -2.858 5.147 1.00 0.00 H new ATOM 260 N PHE A 22 -7.351 0.103 3.318 1.00 0.00 N ATOM 261 CA PHE A 22 -8.350 1.075 3.746 1.00 0.00 C ATOM 262 C PHE A 22 -9.753 0.621 3.352 1.00 0.00 C ATOM 263 O PHE A 22 -9.918 -0.315 2.570 1.00 0.00 O ATOM 264 CB PHE A 22 -8.055 2.445 3.133 1.00 0.00 C ATOM 265 CG PHE A 22 -6.625 2.876 3.290 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.641 2.381 2.449 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.263 3.776 4.280 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.324 2.776 2.591 1.00 0.00 C ATOM 269 CE2 PHE A 22 -4.948 4.175 4.427 1.00 0.00 C ATOM 270 CZ PHE A 22 -3.977 3.674 3.582 1.00 0.00 C ATOM 0 H PHE A 22 -7.405 -0.151 2.332 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.303 1.153 4.832 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.305 2.421 2.072 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.703 3.189 3.596 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.906 1.678 1.673 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.018 4.170 4.945 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.567 2.383 1.928 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.680 4.878 5.202 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.949 3.984 3.696 1.00 0.00 H new ATOM 280 N SER A 23 -10.761 1.292 3.901 1.00 0.00 N ATOM 281 CA SER A 23 -12.150 0.956 3.611 1.00 0.00 C ATOM 282 C SER A 23 -12.623 1.651 2.338 1.00 0.00 C ATOM 283 O SER A 23 -13.165 1.014 1.434 1.00 0.00 O ATOM 284 CB SER A 23 -13.048 1.351 4.785 1.00 0.00 C ATOM 285 OG SER A 23 -12.580 2.535 5.409 1.00 0.00 O ATOM 0 H SER A 23 -10.642 2.071 4.549 1.00 0.00 H new ATOM 0 HA SER A 23 -12.213 -0.122 3.461 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.068 1.501 4.432 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.078 0.540 5.513 1.00 0.00 H new ATOM 0 HG SER A 23 -13.172 2.767 6.155 1.00 0.00 H new ATOM 291 N HIS A 24 -12.414 2.962 2.274 1.00 0.00 N ATOM 292 CA HIS A 24 -12.818 3.745 1.112 1.00 0.00 C ATOM 293 C HIS A 24 -11.605 4.139 0.274 1.00 0.00 C ATOM 294 O HIS A 24 -10.468 4.075 0.742 1.00 0.00 O ATOM 295 CB HIS A 24 -13.577 4.996 1.552 1.00 0.00 C ATOM 296 CG HIS A 24 -14.710 5.361 0.643 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.631 6.376 -0.288 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.953 4.839 0.524 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.778 6.463 -0.938 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.597 5.541 -0.465 1.00 0.00 N ATOM 0 H HIS A 24 -11.967 3.504 3.013 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.475 3.128 0.500 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.966 4.840 2.558 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.881 5.833 1.605 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.362 4.022 1.100 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.007 7.168 -1.723 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.552 5.377 -0.783 1.00 0.00 H new ATOM 308 N ARG A 25 -11.856 4.546 -0.966 1.00 0.00 N ATOM 309 CA ARG A 25 -10.784 4.949 -1.869 1.00 0.00 C ATOM 310 C ARG A 25 -10.233 6.318 -1.482 1.00 0.00 C ATOM 311 O ARG A 25 -9.021 6.497 -1.357 1.00 0.00 O ATOM 312 CB ARG A 25 -11.290 4.981 -3.312 1.00 0.00 C ATOM 313 CG ARG A 25 -10.188 4.824 -4.347 1.00 0.00 C ATOM 314 CD ARG A 25 -9.616 6.171 -4.760 1.00 0.00 C ATOM 315 NE ARG A 25 -8.936 6.105 -6.051 1.00 0.00 N ATOM 316 CZ ARG A 25 -7.670 5.733 -6.197 1.00 0.00 C ATOM 317 NH1 ARG A 25 -6.948 5.396 -5.137 1.00 0.00 N ATOM 318 NH2 ARG A 25 -7.122 5.698 -7.405 1.00 0.00 N ATOM 0 H ARG A 25 -12.791 4.605 -1.368 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.980 4.217 -1.788 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.022 4.185 -3.449 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.808 5.924 -3.486 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.393 4.199 -3.941 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.582 4.310 -5.224 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.420 6.906 -4.811 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.916 6.516 -3.999 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.463 6.359 -6.887 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.365 5.422 -4.207 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.976 5.111 -5.252 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.674 5.957 -8.223 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.149 5.412 -7.516 1.00 0.00 H new ATOM 332 N GLN A 26 -11.130 7.280 -1.293 1.00 0.00 N ATOM 333 CA GLN A 26 -10.732 8.633 -0.922 1.00 0.00 C ATOM 334 C GLN A 26 -9.620 8.606 0.122 1.00 0.00 C ATOM 335 O GLN A 26 -8.602 9.283 -0.024 1.00 0.00 O ATOM 336 CB GLN A 26 -11.934 9.411 -0.383 1.00 0.00 C ATOM 337 CG GLN A 26 -11.804 10.917 -0.539 1.00 0.00 C ATOM 338 CD GLN A 26 -10.922 11.540 0.525 1.00 0.00 C ATOM 339 OE1 GLN A 26 -10.233 10.838 1.266 1.00 0.00 O ATOM 340 NE2 GLN A 26 -10.938 12.865 0.607 1.00 0.00 N ATOM 0 H GLN A 26 -12.137 7.148 -1.391 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.356 9.132 -1.815 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.834 9.077 -0.900 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.066 9.174 0.673 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -11.394 11.142 -1.523 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -12.795 11.370 -0.495 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -11.524 13.408 -0.027 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.364 13.340 1.304 1.00 0.00 H new ATOM 349 N SER A 27 -9.822 7.821 1.174 1.00 0.00 N ATOM 350 CA SER A 27 -8.838 7.709 2.245 1.00 0.00 C ATOM 351 C SER A 27 -7.498 7.221 1.702 1.00 0.00 C ATOM 352 O SER A 27 -6.450 7.798 1.994 1.00 0.00 O ATOM 353 CB SER A 27 -9.340 6.754 3.330 1.00 0.00 C ATOM 354 OG SER A 27 -10.189 7.424 4.245 1.00 0.00 O ATOM 0 H SER A 27 -10.658 7.253 1.309 1.00 0.00 H new ATOM 0 HA SER A 27 -8.696 8.698 2.680 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.878 5.926 2.869 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.491 6.326 3.863 1.00 0.00 H new ATOM 0 HG SER A 27 -10.498 6.792 4.927 1.00 0.00 H new ATOM 360 N LEU A 28 -7.541 6.155 0.911 1.00 0.00 N ATOM 361 CA LEU A 28 -6.331 5.587 0.326 1.00 0.00 C ATOM 362 C LEU A 28 -5.603 6.620 -0.529 1.00 0.00 C ATOM 363 O LEU A 28 -4.417 6.882 -0.329 1.00 0.00 O ATOM 364 CB LEU A 28 -6.676 4.361 -0.520 1.00 0.00 C ATOM 365 CG LEU A 28 -5.621 3.929 -1.539 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.370 3.431 -0.832 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.178 2.854 -2.461 1.00 0.00 C ATOM 0 H LEU A 28 -8.400 5.666 0.660 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.671 5.285 1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.868 3.524 0.151 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.606 4.562 -1.053 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.352 4.795 -2.144 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.630 3.128 -1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.959 4.229 -0.214 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.623 2.578 -0.202 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.413 2.559 -3.179 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.475 1.987 -1.871 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.045 3.245 -2.994 1.00 0.00 H new ATOM 379 N SER A 29 -6.323 7.206 -1.481 1.00 0.00 N ATOM 380 CA SER A 29 -5.745 8.209 -2.368 1.00 0.00 C ATOM 381 C SER A 29 -4.977 9.260 -1.572 1.00 0.00 C ATOM 382 O SER A 29 -3.810 9.537 -1.851 1.00 0.00 O ATOM 383 CB SER A 29 -6.843 8.882 -3.194 1.00 0.00 C ATOM 384 OG SER A 29 -6.333 9.356 -4.429 1.00 0.00 O ATOM 0 H SER A 29 -7.307 7.003 -1.658 1.00 0.00 H new ATOM 0 HA SER A 29 -5.049 7.707 -3.040 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.650 8.173 -3.378 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.270 9.712 -2.630 1.00 0.00 H new ATOM 0 HG SER A 29 -7.054 9.780 -4.939 1.00 0.00 H new ATOM 390 N VAL A 30 -5.639 9.842 -0.577 1.00 0.00 N ATOM 391 CA VAL A 30 -5.020 10.861 0.261 1.00 0.00 C ATOM 392 C VAL A 30 -3.822 10.297 1.018 1.00 0.00 C ATOM 393 O VAL A 30 -2.848 11.004 1.275 1.00 0.00 O ATOM 394 CB VAL A 30 -6.025 11.443 1.273 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.340 12.443 2.191 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.197 12.087 0.548 1.00 0.00 C ATOM 0 H VAL A 30 -6.605 9.625 -0.332 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.684 11.656 -0.404 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.410 10.629 1.887 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.066 12.843 2.899 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.537 11.946 2.736 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.925 13.257 1.597 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.898 12.493 1.278 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.832 12.891 -0.091 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.702 11.339 -0.063 1.00 0.00 H new ATOM 406 N HIS A 31 -3.902 9.018 1.372 1.00 0.00 N ATOM 407 CA HIS A 31 -2.824 8.357 2.099 1.00 0.00 C ATOM 408 C HIS A 31 -1.567 8.262 1.239 1.00 0.00 C ATOM 409 O HIS A 31 -0.499 8.730 1.632 1.00 0.00 O ATOM 410 CB HIS A 31 -3.260 6.960 2.541 1.00 0.00 C ATOM 411 CG HIS A 31 -2.123 5.996 2.685 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.300 5.963 3.791 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.675 5.024 1.856 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.394 5.014 3.635 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.600 4.429 2.469 1.00 0.00 N ATOM 0 H HIS A 31 -4.702 8.419 1.167 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.595 8.954 2.982 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.784 7.036 3.494 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.972 6.564 1.817 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.378 6.576 4.603 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.087 4.765 0.892 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.383 4.760 4.341 1.00 0.00 H new ATOM 423 N GLN A 32 -1.704 7.653 0.065 1.00 0.00 N ATOM 424 CA GLN A 32 -0.578 7.496 -0.849 1.00 0.00 C ATOM 425 C GLN A 32 0.243 8.779 -0.927 1.00 0.00 C ATOM 426 O GLN A 32 1.435 8.747 -1.230 1.00 0.00 O ATOM 427 CB GLN A 32 -1.076 7.110 -2.243 1.00 0.00 C ATOM 428 CG GLN A 32 -1.374 5.627 -2.393 1.00 0.00 C ATOM 429 CD GLN A 32 -1.935 5.279 -3.757 1.00 0.00 C ATOM 430 OE1 GLN A 32 -1.278 5.476 -4.780 1.00 0.00 O ATOM 431 NE2 GLN A 32 -3.157 4.760 -3.781 1.00 0.00 N ATOM 0 H GLN A 32 -2.582 7.261 -0.275 1.00 0.00 H new ATOM 0 HA GLN A 32 0.061 6.700 -0.465 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.979 7.678 -2.468 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.327 7.398 -2.980 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.460 5.058 -2.225 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.085 5.324 -1.624 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.666 4.614 -2.909 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.587 4.508 -4.671 1.00 0.00 H new ATOM 440 N ARG A 33 -0.404 9.907 -0.652 1.00 0.00 N ATOM 441 CA ARG A 33 0.266 11.201 -0.692 1.00 0.00 C ATOM 442 C ARG A 33 1.627 11.131 -0.005 1.00 0.00 C ATOM 443 O ARG A 33 2.625 11.624 -0.532 1.00 0.00 O ATOM 444 CB ARG A 33 -0.600 12.270 -0.023 1.00 0.00 C ATOM 445 CG ARG A 33 -1.889 12.567 -0.772 1.00 0.00 C ATOM 446 CD ARG A 33 -2.707 13.639 -0.070 1.00 0.00 C ATOM 447 NE ARG A 33 -2.193 14.980 -0.334 1.00 0.00 N ATOM 448 CZ ARG A 33 -2.464 16.034 0.428 1.00 0.00 C ATOM 449 NH1 ARG A 33 -3.239 15.902 1.496 1.00 0.00 N ATOM 450 NH2 ARG A 33 -1.959 17.222 0.123 1.00 0.00 N ATOM 0 H ARG A 33 -1.391 9.951 -0.399 1.00 0.00 H new ATOM 0 HA ARG A 33 0.419 11.469 -1.737 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.844 11.947 0.989 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.022 13.190 0.067 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.655 12.892 -1.786 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.480 11.655 -0.858 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.744 13.577 -0.399 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.702 13.454 1.004 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.593 15.115 -1.148 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.628 14.990 1.734 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.446 16.713 2.080 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.362 17.327 -0.697 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.168 18.031 0.709 1.00 0.00 H new ATOM 464 N ILE A 34 1.659 10.515 1.172 1.00 0.00 N ATOM 465 CA ILE A 34 2.896 10.380 1.930 1.00 0.00 C ATOM 466 C ILE A 34 4.036 9.897 1.039 1.00 0.00 C ATOM 467 O ILE A 34 5.191 10.282 1.227 1.00 0.00 O ATOM 468 CB ILE A 34 2.731 9.403 3.108 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.454 7.989 2.592 1.00 0.00 C ATOM 470 CG2 ILE A 34 1.610 9.866 4.027 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.330 6.958 3.691 1.00 0.00 C ATOM 0 H ILE A 34 0.842 10.102 1.621 1.00 0.00 H new ATOM 0 HA ILE A 34 3.136 11.369 2.320 1.00 0.00 H new ATOM 0 HB ILE A 34 3.659 9.386 3.679 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.534 7.998 2.008 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.257 7.694 1.917 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.505 9.165 4.855 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.845 10.856 4.417 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.675 9.909 3.468 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.134 5.980 3.252 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.258 6.920 4.261 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.508 7.229 4.354 1.00 0.00 H new ATOM 483 N HIS A 35 3.704 9.053 0.068 1.00 0.00 N ATOM 484 CA HIS A 35 4.699 8.518 -0.854 1.00 0.00 C ATOM 485 C HIS A 35 5.083 9.558 -1.903 1.00 0.00 C ATOM 486 O HIS A 35 6.205 9.560 -2.409 1.00 0.00 O ATOM 487 CB HIS A 35 4.167 7.259 -1.539 1.00 0.00 C ATOM 488 CG HIS A 35 3.430 6.340 -0.614 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.944 5.917 0.593 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.210 5.765 -0.725 1.00 0.00 C ATOM 491 CE1 HIS A 35 3.072 5.119 1.185 1.00 0.00 C ATOM 492 NE2 HIS A 35 2.011 5.011 0.406 1.00 0.00 N ATOM 0 H HIS A 35 2.753 8.725 -0.101 1.00 0.00 H new ATOM 0 HA HIS A 35 5.589 8.261 -0.279 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.503 7.551 -2.353 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.001 6.719 -1.986 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.855 6.179 0.970 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.521 5.878 -1.549 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.205 4.637 2.143 1.00 0.00 H new ATOM 500 N SER A 36 4.142 10.441 -2.225 1.00 0.00 N ATOM 501 CA SER A 36 4.380 11.484 -3.216 1.00 0.00 C ATOM 502 C SER A 36 5.802 12.026 -3.104 1.00 0.00 C ATOM 503 O SER A 36 6.288 12.302 -2.008 1.00 0.00 O ATOM 504 CB SER A 36 3.372 12.621 -3.042 1.00 0.00 C ATOM 505 OG SER A 36 2.049 12.170 -3.272 1.00 0.00 O ATOM 0 H SER A 36 3.209 10.455 -1.814 1.00 0.00 H new ATOM 0 HA SER A 36 4.255 11.046 -4.206 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.450 13.029 -2.034 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.609 13.430 -3.733 1.00 0.00 H new ATOM 0 HG SER A 36 1.424 12.915 -3.153 1.00 0.00 H new ATOM 511 N GLY A 37 6.463 12.178 -4.247 1.00 0.00 N ATOM 512 CA GLY A 37 7.822 12.687 -4.256 1.00 0.00 C ATOM 513 C GLY A 37 8.823 11.676 -3.734 1.00 0.00 C ATOM 514 O GLY A 37 8.547 10.476 -3.702 1.00 0.00 O ATOM 0 H GLY A 37 6.082 11.958 -5.167 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.094 12.971 -5.273 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.872 13.591 -3.648 1.00 0.00 H new ATOM 518 N LYS A 38 9.991 12.159 -3.325 1.00 0.00 N ATOM 519 CA LYS A 38 11.038 11.290 -2.802 1.00 0.00 C ATOM 520 C LYS A 38 11.082 9.970 -3.564 1.00 0.00 C ATOM 521 O LYS A 38 11.187 8.899 -2.967 1.00 0.00 O ATOM 522 CB LYS A 38 10.812 11.023 -1.312 1.00 0.00 C ATOM 523 CG LYS A 38 9.465 10.390 -1.006 1.00 0.00 C ATOM 524 CD LYS A 38 9.252 10.229 0.490 1.00 0.00 C ATOM 525 CE LYS A 38 8.811 11.534 1.135 1.00 0.00 C ATOM 526 NZ LYS A 38 9.038 11.531 2.606 1.00 0.00 N ATOM 0 H LYS A 38 10.236 13.149 -3.346 1.00 0.00 H new ATOM 0 HA LYS A 38 11.994 11.797 -2.933 1.00 0.00 H new ATOM 0 HB2 LYS A 38 11.603 10.370 -0.944 1.00 0.00 H new ATOM 0 HB3 LYS A 38 10.895 11.963 -0.766 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.669 11.006 -1.424 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.401 9.416 -1.491 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.500 9.461 0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.176 9.886 0.955 1.00 0.00 H new ATOM 0 HE2 LYS A 38 9.356 12.364 0.685 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.753 11.700 0.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 8.724 12.438 3.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.498 10.755 3.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.051 11.398 2.801 1.00 0.00 H new ATOM 540 N LYS A 39 11.001 10.054 -4.888 1.00 0.00 N ATOM 541 CA LYS A 39 11.034 8.867 -5.734 1.00 0.00 C ATOM 542 C LYS A 39 12.264 8.017 -5.432 1.00 0.00 C ATOM 543 O LYS A 39 13.402 8.425 -5.667 1.00 0.00 O ATOM 544 CB LYS A 39 11.027 9.267 -7.211 1.00 0.00 C ATOM 545 CG LYS A 39 9.634 9.487 -7.775 1.00 0.00 C ATOM 546 CD LYS A 39 9.140 10.899 -7.508 1.00 0.00 C ATOM 547 CE LYS A 39 9.856 11.915 -8.386 1.00 0.00 C ATOM 548 NZ LYS A 39 9.173 13.238 -8.373 1.00 0.00 N ATOM 0 H LYS A 39 10.912 10.933 -5.398 1.00 0.00 H new ATOM 0 HA LYS A 39 10.144 8.275 -5.520 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.608 10.181 -7.334 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.526 8.491 -7.791 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.642 9.300 -8.849 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.944 8.769 -7.332 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.067 10.951 -7.691 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.297 11.148 -6.459 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.883 12.033 -8.041 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.904 11.541 -9.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.691 13.902 -8.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.201 13.130 -8.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.149 13.607 -7.401 1.00 0.00 H new ATOM 562 N PRO A 40 12.034 6.807 -4.902 1.00 0.00 N ATOM 563 CA PRO A 40 13.112 5.875 -4.559 1.00 0.00 C ATOM 564 C PRO A 40 13.803 5.309 -5.794 1.00 0.00 C ATOM 565 O PRO A 40 13.255 5.346 -6.896 1.00 0.00 O ATOM 566 CB PRO A 40 12.389 4.763 -3.794 1.00 0.00 C ATOM 567 CG PRO A 40 10.986 4.811 -4.293 1.00 0.00 C ATOM 568 CD PRO A 40 10.703 6.256 -4.596 1.00 0.00 C ATOM 0 HA PRO A 40 13.904 6.360 -3.987 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.844 3.791 -3.984 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.432 4.930 -2.718 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.868 4.195 -5.184 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.293 4.426 -3.545 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.020 6.364 -5.439 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.244 6.762 -3.747 1.00 0.00 H new ATOM 576 N SER A 41 15.010 4.785 -5.604 1.00 0.00 N ATOM 577 CA SER A 41 15.778 4.214 -6.704 1.00 0.00 C ATOM 578 C SER A 41 14.938 3.214 -7.492 1.00 0.00 C ATOM 579 O SER A 41 14.669 2.108 -7.025 1.00 0.00 O ATOM 580 CB SER A 41 17.039 3.531 -6.173 1.00 0.00 C ATOM 581 OG SER A 41 18.064 4.477 -5.921 1.00 0.00 O ATOM 0 H SER A 41 15.477 4.744 -4.698 1.00 0.00 H new ATOM 0 HA SER A 41 16.067 5.025 -7.372 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.805 2.991 -5.256 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.389 2.794 -6.896 1.00 0.00 H new ATOM 0 HG SER A 41 18.859 4.015 -5.581 1.00 0.00 H new ATOM 587 N GLY A 42 14.525 3.612 -8.692 1.00 0.00 N ATOM 588 CA GLY A 42 13.719 2.741 -9.526 1.00 0.00 C ATOM 589 C GLY A 42 12.258 3.142 -9.543 1.00 0.00 C ATOM 590 O GLY A 42 11.424 2.561 -8.848 1.00 0.00 O ATOM 0 H GLY A 42 14.735 4.523 -9.101 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.108 2.756 -10.544 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.807 1.716 -9.166 1.00 0.00 H new ATOM 594 N PRO A 43 11.929 4.161 -10.351 1.00 0.00 N ATOM 595 CA PRO A 43 10.558 4.664 -10.473 1.00 0.00 C ATOM 596 C PRO A 43 9.640 3.675 -11.184 1.00 0.00 C ATOM 597 O PRO A 43 8.465 3.961 -11.416 1.00 0.00 O ATOM 598 CB PRO A 43 10.720 5.938 -11.307 1.00 0.00 C ATOM 599 CG PRO A 43 11.971 5.723 -12.087 1.00 0.00 C ATOM 600 CD PRO A 43 12.871 4.901 -11.207 1.00 0.00 C ATOM 0 HA PRO A 43 10.097 4.832 -9.500 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.865 6.092 -11.965 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.796 6.820 -10.672 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.763 5.206 -13.024 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.439 6.673 -12.344 1.00 0.00 H new ATOM 0 HD2 PRO A 43 13.498 4.227 -11.791 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.540 5.529 -10.619 1.00 0.00 H new ATOM 608 N SER A 44 10.183 2.512 -11.528 1.00 0.00 N ATOM 609 CA SER A 44 9.413 1.482 -12.216 1.00 0.00 C ATOM 610 C SER A 44 8.247 1.008 -11.353 1.00 0.00 C ATOM 611 O SER A 44 8.437 0.274 -10.383 1.00 0.00 O ATOM 612 CB SER A 44 10.312 0.298 -12.574 1.00 0.00 C ATOM 613 OG SER A 44 11.377 0.702 -13.417 1.00 0.00 O ATOM 0 H SER A 44 11.153 2.259 -11.342 1.00 0.00 H new ATOM 0 HA SER A 44 9.011 1.914 -13.133 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.714 -0.146 -11.663 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.723 -0.473 -13.071 1.00 0.00 H new ATOM 0 HG SER A 44 11.938 -0.073 -13.630 1.00 0.00 H new ATOM 619 N SER A 45 7.041 1.433 -11.714 1.00 0.00 N ATOM 620 CA SER A 45 5.844 1.056 -10.972 1.00 0.00 C ATOM 621 C SER A 45 4.584 1.498 -11.711 1.00 0.00 C ATOM 622 O SER A 45 4.565 2.545 -12.357 1.00 0.00 O ATOM 623 CB SER A 45 5.870 1.673 -9.572 1.00 0.00 C ATOM 624 OG SER A 45 4.684 1.371 -8.859 1.00 0.00 O ATOM 0 H SER A 45 6.867 2.039 -12.516 1.00 0.00 H new ATOM 0 HA SER A 45 5.830 -0.030 -10.883 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.734 1.299 -9.022 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.986 2.754 -9.650 1.00 0.00 H new ATOM 0 HG SER A 45 4.726 1.775 -7.967 1.00 0.00 H new ATOM 630 N GLY A 46 3.532 0.691 -11.610 1.00 0.00 N ATOM 631 CA GLY A 46 2.283 1.015 -12.274 1.00 0.00 C ATOM 632 C GLY A 46 1.324 1.764 -11.370 1.00 0.00 C ATOM 633 O GLY A 46 1.697 2.806 -10.834 1.00 0.00 O ATOM 0 H GLY A 46 3.523 -0.181 -11.081 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.491 1.618 -13.158 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.809 0.096 -12.619 1.00 0.00 H new TER 637 GLY A 46 HETATM 638 ZN ZN A 201 0.874 3.576 1.236 1.00 0.00 ZN