USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 314 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 Set 1.1: A 39 LYS NZ :NH3+ 145:sc= -0.348 (180deg=-1.29) USER MOD Set 1.2: A 45 SER OG : rot 180:sc= 0.0828 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 4:sc= 0.362! USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 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+ 153:sc= -0.0932 (180deg=-0.548) USER MOD Single : A 16 ASN : amide:sc= -0.0335 X(o=-0.033,f=-0.035) USER MOD Single : A 20 LYS NZ :NH3+ -121:sc= 0.781 (180deg=-0.0756) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 25 THR OG1 : rot -61:sc= 0.39 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.13 F(o=-1.1,f=-0.13) USER MOD Single : A 36 THR OG1 : rot -23:sc= 0.185 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0248 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.141 -0.711 12.094 1.00 0.00 N ATOM 2 CA GLY A 1 19.718 -0.985 12.168 1.00 0.00 C ATOM 3 C GLY A 1 18.962 0.078 12.941 1.00 0.00 C ATOM 4 O GLY A 1 18.416 -0.194 14.010 1.00 0.00 O ATOM 0 H1 GLY A 1 21.612 -1.466 11.556 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.295 0.201 11.618 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.537 -0.671 13.055 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.312 -1.054 11.159 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.562 -1.954 12.642 1.00 0.00 H new ATOM 8 N SER A 2 18.933 1.292 12.402 1.00 0.00 N ATOM 9 CA SER A 2 18.244 2.401 13.051 1.00 0.00 C ATOM 10 C SER A 2 17.234 3.042 12.105 1.00 0.00 C ATOM 11 O SER A 2 17.443 3.086 10.893 1.00 0.00 O ATOM 12 CB SER A 2 19.253 3.449 13.524 1.00 0.00 C ATOM 13 OG SER A 2 18.672 4.322 14.478 1.00 0.00 O ATOM 0 H SER A 2 19.379 1.533 11.517 1.00 0.00 H new ATOM 0 HA SER A 2 17.708 2.007 13.914 1.00 0.00 H new ATOM 0 HB2 SER A 2 20.120 2.953 13.961 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.612 4.024 12.671 1.00 0.00 H new ATOM 0 HG SER A 2 19.337 4.981 14.766 1.00 0.00 H new ATOM 19 N SER A 3 16.136 3.538 12.668 1.00 0.00 N ATOM 20 CA SER A 3 15.090 4.173 11.876 1.00 0.00 C ATOM 21 C SER A 3 14.269 5.133 12.730 1.00 0.00 C ATOM 22 O SER A 3 14.370 5.133 13.956 1.00 0.00 O ATOM 23 CB SER A 3 14.176 3.114 11.256 1.00 0.00 C ATOM 24 OG SER A 3 13.343 2.523 12.237 1.00 0.00 O ATOM 0 H SER A 3 15.948 3.512 13.670 1.00 0.00 H new ATOM 0 HA SER A 3 15.568 4.742 11.078 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.562 3.569 10.479 1.00 0.00 H new ATOM 0 HB3 SER A 3 14.780 2.344 10.775 1.00 0.00 H new ATOM 0 HG SER A 3 12.767 1.851 11.816 1.00 0.00 H new ATOM 30 N GLY A 4 13.453 5.952 12.072 1.00 0.00 N ATOM 31 CA GLY A 4 12.626 6.906 12.786 1.00 0.00 C ATOM 32 C GLY A 4 11.745 7.719 11.858 1.00 0.00 C ATOM 33 O GLY A 4 11.034 7.164 11.021 1.00 0.00 O ATOM 0 H GLY A 4 13.351 5.971 11.057 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.000 6.375 13.503 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.265 7.579 13.358 1.00 0.00 H new ATOM 37 N SER A 5 11.791 9.039 12.006 1.00 0.00 N ATOM 38 CA SER A 5 10.988 9.930 11.178 1.00 0.00 C ATOM 39 C SER A 5 11.817 10.501 10.031 1.00 0.00 C ATOM 40 O SER A 5 12.892 11.060 10.246 1.00 0.00 O ATOM 41 CB SER A 5 10.415 11.069 12.023 1.00 0.00 C ATOM 42 OG SER A 5 11.381 12.084 12.234 1.00 0.00 O ATOM 0 H SER A 5 12.376 9.515 12.692 1.00 0.00 H new ATOM 0 HA SER A 5 10.166 9.351 10.757 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.542 11.491 11.525 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.077 10.679 12.983 1.00 0.00 H new ATOM 0 HG SER A 5 12.195 11.870 11.732 1.00 0.00 H new ATOM 48 N SER A 6 11.308 10.354 8.811 1.00 0.00 N ATOM 49 CA SER A 6 12.002 10.851 7.629 1.00 0.00 C ATOM 50 C SER A 6 11.913 12.372 7.545 1.00 0.00 C ATOM 51 O SER A 6 12.925 13.068 7.609 1.00 0.00 O ATOM 52 CB SER A 6 11.411 10.224 6.364 1.00 0.00 C ATOM 53 OG SER A 6 12.212 10.512 5.231 1.00 0.00 O ATOM 0 H SER A 6 10.418 9.895 8.616 1.00 0.00 H new ATOM 0 HA SER A 6 13.052 10.570 7.710 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.331 9.145 6.492 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.401 10.601 6.205 1.00 0.00 H new ATOM 0 HG SER A 6 11.815 10.099 4.436 1.00 0.00 H new ATOM 59 N GLY A 7 10.693 12.880 7.403 1.00 0.00 N ATOM 60 CA GLY A 7 10.493 14.315 7.312 1.00 0.00 C ATOM 61 C GLY A 7 9.916 14.737 5.976 1.00 0.00 C ATOM 62 O GLY A 7 8.711 14.626 5.748 1.00 0.00 O ATOM 0 H GLY A 7 9.840 12.324 7.349 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.825 14.637 8.111 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.445 14.822 7.469 1.00 0.00 H new ATOM 66 N THR A 8 10.778 15.224 5.088 1.00 0.00 N ATOM 67 CA THR A 8 10.347 15.667 3.768 1.00 0.00 C ATOM 68 C THR A 8 10.805 14.697 2.686 1.00 0.00 C ATOM 69 O THR A 8 11.511 13.729 2.965 1.00 0.00 O ATOM 70 CB THR A 8 10.887 17.073 3.444 1.00 0.00 C ATOM 71 OG1 THR A 8 12.281 17.147 3.760 1.00 0.00 O ATOM 72 CG2 THR A 8 10.128 18.137 4.222 1.00 0.00 C ATOM 0 H THR A 8 11.779 15.321 5.260 1.00 0.00 H new ATOM 0 HA THR A 8 9.258 15.699 3.785 1.00 0.00 H new ATOM 0 HB THR A 8 10.746 17.255 2.379 1.00 0.00 H new ATOM 0 HG1 THR A 8 12.617 18.043 3.550 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.527 19.121 3.977 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.072 18.097 3.957 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.241 17.956 5.291 1.00 0.00 H new ATOM 80 N GLY A 9 10.399 14.963 1.448 1.00 0.00 N ATOM 81 CA GLY A 9 10.778 14.103 0.342 1.00 0.00 C ATOM 82 C GLY A 9 9.587 13.665 -0.487 1.00 0.00 C ATOM 83 O GLY A 9 8.440 13.862 -0.088 1.00 0.00 O ATOM 0 H GLY A 9 9.815 15.759 1.191 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.487 14.629 -0.297 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.290 13.222 0.730 1.00 0.00 H new ATOM 87 N GLU A 10 9.860 13.070 -1.644 1.00 0.00 N ATOM 88 CA GLU A 10 8.800 12.605 -2.531 1.00 0.00 C ATOM 89 C GLU A 10 8.094 11.387 -1.944 1.00 0.00 C ATOM 90 O GLU A 10 8.683 10.312 -1.821 1.00 0.00 O ATOM 91 CB GLU A 10 9.372 12.262 -3.909 1.00 0.00 C ATOM 92 CG GLU A 10 10.329 13.311 -4.449 1.00 0.00 C ATOM 93 CD GLU A 10 9.620 14.400 -5.230 1.00 0.00 C ATOM 94 OE1 GLU A 10 8.555 14.112 -5.816 1.00 0.00 O ATOM 95 OE2 GLU A 10 10.129 15.540 -5.256 1.00 0.00 O ATOM 0 H GLU A 10 10.805 12.899 -1.989 1.00 0.00 H new ATOM 0 HA GLU A 10 8.072 13.409 -2.637 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.891 11.305 -3.850 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.550 12.136 -4.613 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.875 13.761 -3.620 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.066 12.829 -5.092 1.00 0.00 H new ATOM 102 N LYS A 11 6.828 11.562 -1.581 1.00 0.00 N ATOM 103 CA LYS A 11 6.039 10.479 -1.007 1.00 0.00 C ATOM 104 C LYS A 11 4.731 10.295 -1.770 1.00 0.00 C ATOM 105 O LYS A 11 3.661 10.124 -1.184 1.00 0.00 O ATOM 106 CB LYS A 11 5.746 10.760 0.468 1.00 0.00 C ATOM 107 CG LYS A 11 5.584 12.237 0.785 1.00 0.00 C ATOM 108 CD LYS A 11 4.174 12.720 0.490 1.00 0.00 C ATOM 109 CE LYS A 11 4.161 14.184 0.079 1.00 0.00 C ATOM 110 NZ LYS A 11 2.894 14.860 0.473 1.00 0.00 N ATOM 0 H LYS A 11 6.326 12.445 -1.674 1.00 0.00 H new ATOM 0 HA LYS A 11 6.618 9.559 -1.087 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.836 10.233 0.756 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.555 10.353 1.074 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.817 12.412 1.835 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.298 12.816 0.199 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.740 12.114 -0.305 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.549 12.583 1.373 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.005 14.698 0.539 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.292 14.259 -1.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.925 15.856 0.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.090 14.386 0.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.781 14.811 1.506 1.00 0.00 H new ATOM 124 N PRO A 12 4.816 10.328 -3.108 1.00 0.00 N ATOM 125 CA PRO A 12 3.648 10.165 -3.980 1.00 0.00 C ATOM 126 C PRO A 12 3.099 8.743 -3.952 1.00 0.00 C ATOM 127 O PRO A 12 1.977 8.492 -4.392 1.00 0.00 O ATOM 128 CB PRO A 12 4.194 10.501 -5.370 1.00 0.00 C ATOM 129 CG PRO A 12 5.652 10.209 -5.286 1.00 0.00 C ATOM 130 CD PRO A 12 6.058 10.528 -3.873 1.00 0.00 C ATOM 0 HA PRO A 12 2.816 10.797 -3.670 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.713 9.898 -6.140 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.014 11.545 -5.624 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.855 9.165 -5.524 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.213 10.813 -5.999 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.854 9.870 -3.525 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.426 11.550 -3.782 1.00 0.00 H new ATOM 138 N TYR A 13 3.897 7.816 -3.434 1.00 0.00 N ATOM 139 CA TYR A 13 3.491 6.417 -3.351 1.00 0.00 C ATOM 140 C TYR A 13 2.751 6.141 -2.046 1.00 0.00 C ATOM 141 O TYR A 13 3.342 5.682 -1.068 1.00 0.00 O ATOM 142 CB TYR A 13 4.712 5.503 -3.462 1.00 0.00 C ATOM 143 CG TYR A 13 5.503 5.701 -4.735 1.00 0.00 C ATOM 144 CD1 TYR A 13 6.269 6.844 -4.930 1.00 0.00 C ATOM 145 CD2 TYR A 13 5.486 4.745 -5.743 1.00 0.00 C ATOM 146 CE1 TYR A 13 6.993 7.030 -6.091 1.00 0.00 C ATOM 147 CE2 TYR A 13 6.208 4.921 -6.907 1.00 0.00 C ATOM 148 CZ TYR A 13 6.959 6.065 -7.077 1.00 0.00 C ATOM 149 OH TYR A 13 7.680 6.246 -8.235 1.00 0.00 O ATOM 0 H TYR A 13 4.829 8.007 -3.065 1.00 0.00 H new ATOM 0 HA TYR A 13 2.815 6.211 -4.181 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.365 5.678 -2.607 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.385 4.465 -3.405 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.299 7.600 -4.160 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.898 3.848 -5.614 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.582 7.925 -6.227 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.185 4.167 -7.680 1.00 0.00 H new ATOM 0 HH TYR A 13 7.549 5.475 -8.826 1.00 0.00 H new ATOM 159 N LYS A 14 1.453 6.423 -2.038 1.00 0.00 N ATOM 160 CA LYS A 14 0.629 6.205 -0.855 1.00 0.00 C ATOM 161 C LYS A 14 -0.289 5.001 -1.046 1.00 0.00 C ATOM 162 O LYS A 14 -0.632 4.642 -2.173 1.00 0.00 O ATOM 163 CB LYS A 14 -0.204 7.452 -0.551 1.00 0.00 C ATOM 164 CG LYS A 14 -1.322 7.695 -1.549 1.00 0.00 C ATOM 165 CD LYS A 14 -2.623 7.054 -1.097 1.00 0.00 C ATOM 166 CE LYS A 14 -3.462 8.018 -0.272 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.924 9.181 -1.079 1.00 0.00 N ATOM 0 H LYS A 14 0.948 6.804 -2.839 1.00 0.00 H new ATOM 0 HA LYS A 14 1.292 6.005 -0.013 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.633 7.358 0.447 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.452 8.322 -0.535 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.469 8.767 -1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.036 7.294 -2.521 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.192 6.729 -1.968 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.406 6.163 -0.508 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.326 7.492 0.134 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.877 8.374 0.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.810 9.551 -0.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.198 9.926 -1.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.087 8.879 -2.061 1.00 0.00 H new ATOM 181 N CYS A 15 -0.685 4.383 0.061 1.00 0.00 N ATOM 182 CA CYS A 15 -1.564 3.221 0.016 1.00 0.00 C ATOM 183 C CYS A 15 -2.963 3.615 -0.449 1.00 0.00 C ATOM 184 O CYS A 15 -3.610 4.470 0.153 1.00 0.00 O ATOM 185 CB CYS A 15 -1.640 2.559 1.393 1.00 0.00 C ATOM 186 SG CYS A 15 -2.149 0.810 1.351 1.00 0.00 S ATOM 0 H CYS A 15 -0.411 4.668 1.001 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.149 2.510 -0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.664 2.631 1.873 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.342 3.116 2.014 1.00 0.00 H new ATOM 191 N ASN A 16 -3.422 2.983 -1.525 1.00 0.00 N ATOM 192 CA ASN A 16 -4.744 3.268 -2.071 1.00 0.00 C ATOM 193 C ASN A 16 -5.835 2.637 -1.212 1.00 0.00 C ATOM 194 O ASN A 16 -7.024 2.864 -1.435 1.00 0.00 O ATOM 195 CB ASN A 16 -4.847 2.749 -3.507 1.00 0.00 C ATOM 196 CG ASN A 16 -5.829 3.550 -4.341 1.00 0.00 C ATOM 197 OD1 ASN A 16 -6.715 4.217 -3.807 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.675 3.486 -5.659 1.00 0.00 N ATOM 0 H ASN A 16 -2.899 2.271 -2.035 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.885 4.349 -2.070 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.863 2.784 -3.975 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.155 1.704 -3.492 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.306 4.003 -6.272 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.926 2.920 -6.058 1.00 0.00 H new ATOM 205 N GLU A 17 -5.422 1.844 -0.228 1.00 0.00 N ATOM 206 CA GLU A 17 -6.365 1.181 0.665 1.00 0.00 C ATOM 207 C GLU A 17 -6.692 2.065 1.865 1.00 0.00 C ATOM 208 O GLU A 17 -7.822 2.531 2.018 1.00 0.00 O ATOM 209 CB GLU A 17 -5.794 -0.156 1.144 1.00 0.00 C ATOM 210 CG GLU A 17 -5.799 -1.237 0.076 1.00 0.00 C ATOM 211 CD GLU A 17 -5.930 -2.631 0.657 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.587 -2.774 1.710 1.00 0.00 O ATOM 213 OE2 GLU A 17 -5.377 -3.578 0.061 1.00 0.00 O ATOM 0 H GLU A 17 -4.441 1.645 -0.029 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.285 0.998 0.109 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.771 -0.002 1.489 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.371 -0.502 2.002 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.623 -1.056 -0.614 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.878 -1.174 -0.503 1.00 0.00 H new ATOM 220 N CYS A 18 -5.696 2.292 2.715 1.00 0.00 N ATOM 221 CA CYS A 18 -5.876 3.119 3.902 1.00 0.00 C ATOM 222 C CYS A 18 -5.541 4.578 3.605 1.00 0.00 C ATOM 223 O CYS A 18 -6.291 5.484 3.963 1.00 0.00 O ATOM 224 CB CYS A 18 -4.998 2.605 5.045 1.00 0.00 C ATOM 225 SG CYS A 18 -3.227 2.499 4.633 1.00 0.00 S ATOM 0 H CYS A 18 -4.755 1.914 2.603 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.922 3.059 4.201 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.121 3.261 5.907 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.350 1.618 5.344 1.00 0.00 H new ATOM 230 N GLY A 19 -4.406 4.796 2.946 1.00 0.00 N ATOM 231 CA GLY A 19 -3.991 6.146 2.612 1.00 0.00 C ATOM 232 C GLY A 19 -2.727 6.561 3.340 1.00 0.00 C ATOM 233 O GLY A 19 -2.613 7.695 3.804 1.00 0.00 O ATOM 0 H GLY A 19 -3.768 4.062 2.638 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.827 6.217 1.537 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.794 6.841 2.859 1.00 0.00 H new ATOM 237 N LYS A 20 -1.775 5.639 3.442 1.00 0.00 N ATOM 238 CA LYS A 20 -0.514 5.914 4.118 1.00 0.00 C ATOM 239 C LYS A 20 0.534 6.419 3.132 1.00 0.00 C ATOM 240 O LYS A 20 0.791 5.788 2.107 1.00 0.00 O ATOM 241 CB LYS A 20 -0.003 4.654 4.820 1.00 0.00 C ATOM 242 CG LYS A 20 1.007 4.936 5.920 1.00 0.00 C ATOM 243 CD LYS A 20 2.353 5.346 5.348 1.00 0.00 C ATOM 244 CE LYS A 20 3.496 4.936 6.265 1.00 0.00 C ATOM 245 NZ LYS A 20 4.664 5.851 6.138 1.00 0.00 N ATOM 0 H LYS A 20 -1.854 4.695 3.065 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.692 6.691 4.862 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.850 4.117 5.246 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.453 3.996 4.080 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.630 5.727 6.568 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.129 4.048 6.540 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.488 4.887 4.369 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.373 6.426 5.200 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.149 4.931 7.298 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.805 3.918 6.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.501 5.307 5.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.458 6.581 5.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.851 6.305 7.055 1.00 0.00 H new ATOM 259 N ALA A 21 1.137 7.560 3.449 1.00 0.00 N ATOM 260 CA ALA A 21 2.160 8.148 2.592 1.00 0.00 C ATOM 261 C ALA A 21 3.549 7.649 2.975 1.00 0.00 C ATOM 262 O ALA A 21 4.013 7.870 4.094 1.00 0.00 O ATOM 263 CB ALA A 21 2.103 9.666 2.667 1.00 0.00 C ATOM 0 H ALA A 21 0.935 8.096 4.293 1.00 0.00 H new ATOM 0 HA ALA A 21 1.961 7.839 1.566 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.872 10.091 2.022 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.123 10.010 2.338 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.273 9.986 3.695 1.00 0.00 H new ATOM 269 N PHE A 22 4.210 6.976 2.039 1.00 0.00 N ATOM 270 CA PHE A 22 5.547 6.445 2.279 1.00 0.00 C ATOM 271 C PHE A 22 6.599 7.263 1.536 1.00 0.00 C ATOM 272 O PHE A 22 6.272 8.206 0.815 1.00 0.00 O ATOM 273 CB PHE A 22 5.622 4.980 1.843 1.00 0.00 C ATOM 274 CG PHE A 22 4.546 4.120 2.441 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.247 4.178 1.962 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.833 3.254 3.484 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.255 3.388 2.510 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.845 2.461 4.036 1.00 0.00 C ATOM 279 CZ PHE A 22 2.554 2.529 3.549 1.00 0.00 C ATOM 0 H PHE A 22 3.842 6.785 1.107 1.00 0.00 H new ATOM 0 HA PHE A 22 5.750 6.510 3.348 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.555 4.929 0.756 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.595 4.576 2.121 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.007 4.849 1.150 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.840 3.198 3.870 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.247 3.442 2.126 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.082 1.789 4.847 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.780 1.911 3.980 1.00 0.00 H new ATOM 289 N SER A 23 7.863 6.896 1.718 1.00 0.00 N ATOM 290 CA SER A 23 8.964 7.597 1.069 1.00 0.00 C ATOM 291 C SER A 23 9.474 6.813 -0.135 1.00 0.00 C ATOM 292 O SER A 23 9.845 7.393 -1.155 1.00 0.00 O ATOM 293 CB SER A 23 10.105 7.828 2.062 1.00 0.00 C ATOM 294 OG SER A 23 11.279 8.262 1.398 1.00 0.00 O ATOM 0 H SER A 23 8.150 6.117 2.310 1.00 0.00 H new ATOM 0 HA SER A 23 8.593 8.561 0.721 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.804 8.572 2.799 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.311 6.906 2.605 1.00 0.00 H new ATOM 0 HG SER A 23 11.993 8.404 2.054 1.00 0.00 H new ATOM 300 N GLN A 24 9.489 5.490 -0.008 1.00 0.00 N ATOM 301 CA GLN A 24 9.954 4.625 -1.086 1.00 0.00 C ATOM 302 C GLN A 24 8.965 3.492 -1.341 1.00 0.00 C ATOM 303 O GLN A 24 8.335 2.983 -0.413 1.00 0.00 O ATOM 304 CB GLN A 24 11.330 4.049 -0.749 1.00 0.00 C ATOM 305 CG GLN A 24 12.339 5.099 -0.312 1.00 0.00 C ATOM 306 CD GLN A 24 13.769 4.697 -0.615 1.00 0.00 C ATOM 307 OE1 GLN A 24 14.150 3.539 -0.443 1.00 0.00 O ATOM 308 NE2 GLN A 24 14.569 5.654 -1.069 1.00 0.00 N ATOM 0 H GLN A 24 9.185 4.994 0.830 1.00 0.00 H new ATOM 0 HA GLN A 24 10.031 5.226 -1.992 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.221 3.310 0.045 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.719 3.525 -1.622 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.117 6.041 -0.813 1.00 0.00 H new ATOM 0 HG3 GLN A 24 12.234 5.275 0.759 1.00 0.00 H new ATOM 0 HE21 GLN A 24 14.211 6.600 -1.196 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.542 5.443 -1.290 1.00 0.00 H new ATOM 317 N THR A 25 8.831 3.102 -2.605 1.00 0.00 N ATOM 318 CA THR A 25 7.918 2.031 -2.982 1.00 0.00 C ATOM 319 C THR A 25 8.058 0.834 -2.049 1.00 0.00 C ATOM 320 O THR A 25 7.066 0.219 -1.659 1.00 0.00 O ATOM 321 CB THR A 25 8.161 1.569 -4.431 1.00 0.00 C ATOM 322 OG1 THR A 25 8.106 2.691 -5.319 1.00 0.00 O ATOM 323 CG2 THR A 25 7.128 0.534 -4.850 1.00 0.00 C ATOM 0 H THR A 25 9.344 3.513 -3.385 1.00 0.00 H new ATOM 0 HA THR A 25 6.909 2.434 -2.901 1.00 0.00 H new ATOM 0 HB THR A 25 9.150 1.114 -4.482 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.217 3.100 -5.274 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.320 0.223 -5.877 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.192 -0.332 -4.191 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.130 0.968 -4.783 1.00 0.00 H new ATOM 331 N SER A 26 9.297 0.510 -1.692 1.00 0.00 N ATOM 332 CA SER A 26 9.567 -0.616 -0.806 1.00 0.00 C ATOM 333 C SER A 26 8.801 -0.471 0.506 1.00 0.00 C ATOM 334 O SER A 26 8.154 -1.411 0.968 1.00 0.00 O ATOM 335 CB SER A 26 11.067 -0.723 -0.524 1.00 0.00 C ATOM 336 OG SER A 26 11.413 -2.026 -0.089 1.00 0.00 O ATOM 0 H SER A 26 10.129 1.011 -2.003 1.00 0.00 H new ATOM 0 HA SER A 26 9.232 -1.526 -1.304 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.628 -0.476 -1.425 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.350 0.005 0.237 1.00 0.00 H new ATOM 0 HG SER A 26 12.377 -2.068 0.083 1.00 0.00 H new ATOM 342 N LYS A 27 8.879 0.714 1.101 1.00 0.00 N ATOM 343 CA LYS A 27 8.194 0.986 2.359 1.00 0.00 C ATOM 344 C LYS A 27 6.698 0.716 2.233 1.00 0.00 C ATOM 345 O LYS A 27 6.098 0.069 3.093 1.00 0.00 O ATOM 346 CB LYS A 27 8.427 2.436 2.788 1.00 0.00 C ATOM 347 CG LYS A 27 9.893 2.831 2.827 1.00 0.00 C ATOM 348 CD LYS A 27 10.640 2.092 3.924 1.00 0.00 C ATOM 349 CE LYS A 27 11.226 0.783 3.417 1.00 0.00 C ATOM 350 NZ LYS A 27 11.416 -0.203 4.516 1.00 0.00 N ATOM 0 H LYS A 27 9.410 1.502 0.732 1.00 0.00 H new ATOM 0 HA LYS A 27 8.603 0.319 3.118 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.899 3.098 2.102 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.992 2.588 3.776 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.354 2.616 1.863 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.977 3.906 2.988 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.440 2.724 4.310 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.963 1.891 4.754 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.567 0.359 2.659 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.184 0.977 2.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.817 -1.081 4.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.065 0.190 5.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.499 -0.408 4.961 1.00 0.00 H new ATOM 364 N LEU A 28 6.101 1.214 1.156 1.00 0.00 N ATOM 365 CA LEU A 28 4.674 1.025 0.916 1.00 0.00 C ATOM 366 C LEU A 28 4.303 -0.454 0.972 1.00 0.00 C ATOM 367 O LEU A 28 3.426 -0.855 1.736 1.00 0.00 O ATOM 368 CB LEU A 28 4.284 1.608 -0.444 1.00 0.00 C ATOM 369 CG LEU A 28 3.003 1.055 -1.069 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.778 1.625 -0.369 1.00 0.00 C ATOM 371 CD2 LEU A 28 2.960 1.364 -2.558 1.00 0.00 C ATOM 0 H LEU A 28 6.582 1.752 0.435 1.00 0.00 H new ATOM 0 HA LEU A 28 4.127 1.548 1.700 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.175 2.687 -0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.106 1.438 -1.139 1.00 0.00 H new ATOM 0 HG LEU A 28 2.998 -0.028 -0.942 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.876 1.220 -0.827 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.802 1.353 0.686 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.777 2.711 -0.464 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.041 0.963 -2.986 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.989 2.443 -2.707 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.819 0.907 -3.049 1.00 0.00 H new ATOM 383 N ALA A 29 4.979 -1.259 0.159 1.00 0.00 N ATOM 384 CA ALA A 29 4.724 -2.694 0.120 1.00 0.00 C ATOM 385 C ALA A 29 4.812 -3.306 1.514 1.00 0.00 C ATOM 386 O ALA A 29 3.838 -3.864 2.020 1.00 0.00 O ATOM 387 CB ALA A 29 5.703 -3.379 -0.822 1.00 0.00 C ATOM 0 H ALA A 29 5.707 -0.942 -0.481 1.00 0.00 H new ATOM 0 HA ALA A 29 3.711 -2.847 -0.252 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.501 -4.450 -0.841 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.589 -2.970 -1.826 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.722 -3.208 -0.475 1.00 0.00 H new ATOM 393 N ARG A 30 5.985 -3.197 2.130 1.00 0.00 N ATOM 394 CA ARG A 30 6.200 -3.741 3.465 1.00 0.00 C ATOM 395 C ARG A 30 4.978 -3.512 4.350 1.00 0.00 C ATOM 396 O ARG A 30 4.740 -4.254 5.304 1.00 0.00 O ATOM 397 CB ARG A 30 7.433 -3.103 4.107 1.00 0.00 C ATOM 398 CG ARG A 30 8.014 -3.916 5.252 1.00 0.00 C ATOM 399 CD ARG A 30 9.229 -3.233 5.861 1.00 0.00 C ATOM 400 NE ARG A 30 10.452 -3.534 5.123 1.00 0.00 N ATOM 401 CZ ARG A 30 11.672 -3.382 5.628 1.00 0.00 C ATOM 402 NH1 ARG A 30 11.828 -2.935 6.866 1.00 0.00 N ATOM 403 NH2 ARG A 30 12.737 -3.677 4.894 1.00 0.00 N ATOM 0 H ARG A 30 6.801 -2.737 1.726 1.00 0.00 H new ATOM 0 HA ARG A 30 6.362 -4.815 3.369 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.200 -2.966 3.344 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.169 -2.111 4.474 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.254 -4.060 6.020 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.294 -4.906 4.891 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.070 -2.155 5.875 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.343 -3.552 6.897 1.00 0.00 H new ATOM 0 HE ARG A 30 10.366 -3.880 4.167 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.011 -2.707 7.433 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.765 -2.819 7.252 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.620 -4.021 3.941 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.673 -3.560 5.283 1.00 0.00 H new ATOM 417 N HIS A 31 4.205 -2.480 4.026 1.00 0.00 N ATOM 418 CA HIS A 31 3.007 -2.153 4.791 1.00 0.00 C ATOM 419 C HIS A 31 1.780 -2.841 4.200 1.00 0.00 C ATOM 420 O HIS A 31 1.013 -3.484 4.916 1.00 0.00 O ATOM 421 CB HIS A 31 2.792 -0.639 4.821 1.00 0.00 C ATOM 422 CG HIS A 31 1.355 -0.240 4.954 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.774 0.088 6.161 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.380 -0.116 4.023 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.496 0.395 5.967 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.760 0.280 4.678 1.00 0.00 N ATOM 0 H HIS A 31 4.387 -1.856 3.240 1.00 0.00 H new ATOM 0 HA HIS A 31 3.148 -2.513 5.810 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.356 -0.217 5.653 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.198 -0.205 3.907 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.251 0.093 7.063 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.480 -0.295 2.963 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.199 0.690 6.732 1.00 0.00 H new ATOM 434 N GLN A 32 1.602 -2.699 2.890 1.00 0.00 N ATOM 435 CA GLN A 32 0.467 -3.306 2.204 1.00 0.00 C ATOM 436 C GLN A 32 0.321 -4.774 2.588 1.00 0.00 C ATOM 437 O GLN A 32 -0.736 -5.375 2.392 1.00 0.00 O ATOM 438 CB GLN A 32 0.632 -3.176 0.689 1.00 0.00 C ATOM 439 CG GLN A 32 0.550 -1.743 0.189 1.00 0.00 C ATOM 440 CD GLN A 32 0.651 -1.645 -1.321 1.00 0.00 C ATOM 441 OE1 GLN A 32 1.591 -2.382 -1.900 1.00 0.00 O flip ATOM 442 NE2 GLN A 32 -0.106 -0.914 -1.959 1.00 0.00 N flip ATOM 0 H GLN A 32 2.228 -2.170 2.283 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.436 -2.778 2.511 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.594 -3.599 0.399 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.138 -3.769 0.196 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.391 -1.302 0.516 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.351 -1.158 0.642 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.815 -0.365 -1.473 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.025 -0.857 -2.974 1.00 0.00 H new ATOM 451 N ARG A 33 1.389 -5.347 3.134 1.00 0.00 N ATOM 452 CA ARG A 33 1.380 -6.746 3.543 1.00 0.00 C ATOM 453 C ARG A 33 0.313 -6.995 4.605 1.00 0.00 C ATOM 454 O ARG A 33 -0.063 -8.139 4.865 1.00 0.00 O ATOM 455 CB ARG A 33 2.754 -7.151 4.081 1.00 0.00 C ATOM 456 CG ARG A 33 3.913 -6.544 3.309 1.00 0.00 C ATOM 457 CD ARG A 33 3.756 -6.753 1.811 1.00 0.00 C ATOM 458 NE ARG A 33 4.103 -8.113 1.408 1.00 0.00 N ATOM 459 CZ ARG A 33 4.421 -8.453 0.164 1.00 0.00 C ATOM 460 NH1 ARG A 33 4.436 -7.536 -0.794 1.00 0.00 N ATOM 461 NH2 ARG A 33 4.725 -9.712 -0.124 1.00 0.00 N ATOM 0 H ARG A 33 2.271 -4.864 3.303 1.00 0.00 H new ATOM 0 HA ARG A 33 1.146 -7.353 2.668 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.828 -6.851 5.126 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.840 -8.237 4.054 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.975 -5.477 3.524 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.849 -6.992 3.644 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.727 -6.541 1.521 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.390 -6.044 1.278 1.00 0.00 H new ATOM 0 HE ARG A 33 4.101 -8.842 2.121 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.203 -6.567 -0.576 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.681 -7.800 -1.749 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.715 -10.420 0.610 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.969 -9.972 -1.080 1.00 0.00 H new ATOM 475 N ILE A 34 -0.170 -5.918 5.215 1.00 0.00 N ATOM 476 CA ILE A 34 -1.194 -6.020 6.247 1.00 0.00 C ATOM 477 C ILE A 34 -2.593 -5.959 5.643 1.00 0.00 C ATOM 478 O ILE A 34 -3.587 -6.210 6.324 1.00 0.00 O ATOM 479 CB ILE A 34 -1.051 -4.900 7.295 1.00 0.00 C ATOM 480 CG1 ILE A 34 -1.916 -3.699 6.911 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.407 -4.488 7.433 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.579 -3.119 5.555 1.00 0.00 C ATOM 0 H ILE A 34 0.131 -4.965 5.012 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.054 -6.984 6.735 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.395 -5.277 8.258 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.964 -3.999 6.918 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.802 -2.923 7.668 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.492 -3.696 8.177 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.000 -5.347 7.748 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.775 -4.126 6.473 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.232 -2.271 5.349 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.541 -2.787 5.549 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.721 -3.880 4.788 1.00 0.00 H new ATOM 494 N HIS A 35 -2.662 -5.626 4.358 1.00 0.00 N ATOM 495 CA HIS A 35 -3.939 -5.534 3.659 1.00 0.00 C ATOM 496 C HIS A 35 -4.326 -6.881 3.056 1.00 0.00 C ATOM 497 O HIS A 35 -5.462 -7.075 2.620 1.00 0.00 O ATOM 498 CB HIS A 35 -3.870 -4.471 2.562 1.00 0.00 C ATOM 499 CG HIS A 35 -4.055 -3.074 3.069 1.00 0.00 C ATOM 500 ND1 HIS A 35 -5.084 -2.709 3.911 1.00 0.00 N ATOM 501 CD2 HIS A 35 -3.333 -1.950 2.849 1.00 0.00 C ATOM 502 CE1 HIS A 35 -4.989 -1.420 4.186 1.00 0.00 C ATOM 503 NE2 HIS A 35 -3.935 -0.936 3.554 1.00 0.00 N ATOM 0 H HIS A 35 -1.849 -5.415 3.780 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.701 -5.247 4.383 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.905 -4.542 2.059 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.635 -4.682 1.815 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.806 -3.336 4.266 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.449 -1.866 2.234 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.659 -0.858 4.820 1.00 0.00 H new ATOM 511 N THR A 36 -3.375 -7.809 3.032 1.00 0.00 N ATOM 512 CA THR A 36 -3.615 -9.136 2.480 1.00 0.00 C ATOM 513 C THR A 36 -3.802 -10.166 3.588 1.00 0.00 C ATOM 514 O THR A 36 -4.280 -11.273 3.346 1.00 0.00 O ATOM 515 CB THR A 36 -2.457 -9.584 1.568 1.00 0.00 C ATOM 516 OG1 THR A 36 -2.725 -10.888 1.042 1.00 0.00 O ATOM 517 CG2 THR A 36 -1.142 -9.600 2.332 1.00 0.00 C ATOM 0 H THR A 36 -2.430 -7.666 3.389 1.00 0.00 H new ATOM 0 HA THR A 36 -4.528 -9.072 1.889 1.00 0.00 H new ATOM 0 HB THR A 36 -2.373 -8.872 0.747 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.361 -11.352 1.626 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.339 -9.919 1.668 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.927 -8.599 2.707 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.217 -10.293 3.170 1.00 0.00 H new ATOM 525 N GLY A 37 -3.421 -9.794 4.807 1.00 0.00 N ATOM 526 CA GLY A 37 -3.556 -10.698 5.934 1.00 0.00 C ATOM 527 C GLY A 37 -2.491 -11.777 5.943 1.00 0.00 C ATOM 528 O GLY A 37 -2.778 -12.939 6.228 1.00 0.00 O ATOM 0 H GLY A 37 -3.022 -8.883 5.033 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.499 -10.128 6.862 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.541 -11.164 5.906 1.00 0.00 H new ATOM 532 N GLU A 38 -1.258 -11.392 5.627 1.00 0.00 N ATOM 533 CA GLU A 38 -0.148 -12.337 5.597 1.00 0.00 C ATOM 534 C GLU A 38 0.422 -12.552 6.996 1.00 0.00 C ATOM 535 O GLU A 38 1.302 -11.815 7.441 1.00 0.00 O ATOM 536 CB GLU A 38 0.952 -11.836 4.658 1.00 0.00 C ATOM 537 CG GLU A 38 1.729 -12.952 3.981 1.00 0.00 C ATOM 538 CD GLU A 38 3.164 -12.565 3.681 1.00 0.00 C ATOM 539 OE1 GLU A 38 3.869 -12.129 4.616 1.00 0.00 O ATOM 540 OE2 GLU A 38 3.583 -12.697 2.512 1.00 0.00 O ATOM 0 H GLU A 38 -1.003 -10.434 5.389 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.526 -13.290 5.227 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.504 -11.201 3.894 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.645 -11.213 5.224 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.721 -13.835 4.620 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.229 -13.226 3.052 1.00 0.00 H new ATOM 547 N LYS A 39 -0.088 -13.566 7.686 1.00 0.00 N ATOM 548 CA LYS A 39 0.368 -13.881 9.035 1.00 0.00 C ATOM 549 C LYS A 39 0.210 -15.369 9.330 1.00 0.00 C ATOM 550 O LYS A 39 -0.654 -16.048 8.774 1.00 0.00 O ATOM 551 CB LYS A 39 -0.413 -13.060 10.064 1.00 0.00 C ATOM 552 CG LYS A 39 0.079 -11.630 10.202 1.00 0.00 C ATOM 553 CD LYS A 39 1.429 -11.569 10.898 1.00 0.00 C ATOM 554 CE LYS A 39 1.294 -11.800 12.395 1.00 0.00 C ATOM 555 NZ LYS A 39 2.568 -12.280 12.999 1.00 0.00 N ATOM 0 H LYS A 39 -0.818 -14.185 7.333 1.00 0.00 H new ATOM 0 HA LYS A 39 1.426 -13.626 9.103 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.466 -13.047 9.783 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -0.348 -13.553 11.034 1.00 0.00 H new ATOM 0 HG2 LYS A 39 0.157 -11.174 9.215 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.649 -11.047 10.766 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.094 -12.320 10.471 1.00 0.00 H new ATOM 0 HD3 LYS A 39 1.889 -10.597 10.719 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.989 -10.872 12.880 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.506 -12.530 12.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.668 -11.888 13.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.558 -13.319 13.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 3.369 -11.969 12.413 1.00 0.00 H new ATOM 569 N PRO A 40 1.061 -15.890 10.226 1.00 0.00 N ATOM 570 CA PRO A 40 1.034 -17.302 10.616 1.00 0.00 C ATOM 571 C PRO A 40 -0.201 -17.653 11.439 1.00 0.00 C ATOM 572 O PRO A 40 -0.755 -18.744 11.311 1.00 0.00 O ATOM 573 CB PRO A 40 2.301 -17.462 11.459 1.00 0.00 C ATOM 574 CG PRO A 40 2.578 -16.098 11.990 1.00 0.00 C ATOM 575 CD PRO A 40 2.116 -15.139 10.928 1.00 0.00 C ATOM 0 HA PRO A 40 0.996 -17.963 9.750 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.151 -18.178 12.267 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.133 -17.829 10.858 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.047 -15.929 12.927 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.640 -15.968 12.198 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.732 -14.215 11.360 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.928 -14.863 10.255 1.00 0.00 H new ATOM 583 N SER A 41 -0.627 -16.719 12.284 1.00 0.00 N ATOM 584 CA SER A 41 -1.796 -16.931 13.131 1.00 0.00 C ATOM 585 C SER A 41 -2.809 -15.805 12.951 1.00 0.00 C ATOM 586 O SER A 41 -3.946 -16.038 12.541 1.00 0.00 O ATOM 587 CB SER A 41 -1.377 -17.025 14.600 1.00 0.00 C ATOM 588 OG SER A 41 -2.471 -17.397 15.420 1.00 0.00 O ATOM 0 H SER A 41 -0.181 -15.809 12.400 1.00 0.00 H new ATOM 0 HA SER A 41 -2.265 -17.869 12.833 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.574 -17.755 14.706 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.981 -16.065 14.930 1.00 0.00 H new ATOM 0 HG SER A 41 -2.177 -17.452 16.353 1.00 0.00 H new ATOM 594 N GLY A 42 -2.388 -14.583 13.260 1.00 0.00 N ATOM 595 CA GLY A 42 -3.270 -13.438 13.126 1.00 0.00 C ATOM 596 C GLY A 42 -2.652 -12.164 13.665 1.00 0.00 C ATOM 597 O GLY A 42 -1.634 -11.682 13.165 1.00 0.00 O ATOM 0 H GLY A 42 -1.452 -14.365 13.601 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.523 -13.299 12.075 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.202 -13.638 13.654 1.00 0.00 H new ATOM 601 N PRO A 43 -3.274 -11.594 14.707 1.00 0.00 N ATOM 602 CA PRO A 43 -2.797 -10.359 15.336 1.00 0.00 C ATOM 603 C PRO A 43 -1.494 -10.564 16.101 1.00 0.00 C ATOM 604 O PRO A 43 -0.985 -9.642 16.738 1.00 0.00 O ATOM 605 CB PRO A 43 -3.929 -9.991 16.299 1.00 0.00 C ATOM 606 CG PRO A 43 -4.604 -11.284 16.603 1.00 0.00 C ATOM 607 CD PRO A 43 -4.492 -12.113 15.353 1.00 0.00 C ATOM 0 HA PRO A 43 -2.576 -9.586 14.600 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -3.542 -9.524 17.205 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -4.620 -9.281 15.845 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.128 -11.784 17.447 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.648 -11.125 16.874 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.404 -13.175 15.582 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.367 -11.996 14.714 1.00 0.00 H new ATOM 615 N SER A 44 -0.957 -11.778 16.032 1.00 0.00 N ATOM 616 CA SER A 44 0.286 -12.105 16.721 1.00 0.00 C ATOM 617 C SER A 44 1.221 -10.900 16.755 1.00 0.00 C ATOM 618 O SER A 44 1.599 -10.424 17.826 1.00 0.00 O ATOM 619 CB SER A 44 0.979 -13.284 16.035 1.00 0.00 C ATOM 620 OG SER A 44 0.366 -14.512 16.387 1.00 0.00 O ATOM 0 H SER A 44 -1.363 -12.552 15.506 1.00 0.00 H new ATOM 0 HA SER A 44 0.042 -12.383 17.746 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.942 -13.152 14.954 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.032 -13.305 16.317 1.00 0.00 H new ATOM 0 HG SER A 44 0.826 -15.249 15.934 1.00 0.00 H new ATOM 626 N SER A 45 1.589 -10.411 15.575 1.00 0.00 N ATOM 627 CA SER A 45 2.483 -9.264 15.469 1.00 0.00 C ATOM 628 C SER A 45 1.699 -7.990 15.172 1.00 0.00 C ATOM 629 O SER A 45 0.496 -8.034 14.914 1.00 0.00 O ATOM 630 CB SER A 45 3.525 -9.502 14.373 1.00 0.00 C ATOM 631 OG SER A 45 4.357 -10.604 14.692 1.00 0.00 O ATOM 0 H SER A 45 1.282 -10.791 14.680 1.00 0.00 H new ATOM 0 HA SER A 45 2.992 -9.142 16.425 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.023 -9.684 13.423 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.134 -8.607 14.245 1.00 0.00 H new ATOM 0 HG SER A 45 5.013 -10.737 13.976 1.00 0.00 H new ATOM 637 N GLY A 46 2.389 -6.854 15.210 1.00 0.00 N ATOM 638 CA GLY A 46 1.742 -5.583 14.944 1.00 0.00 C ATOM 639 C GLY A 46 2.047 -5.057 13.555 1.00 0.00 C ATOM 640 O GLY A 46 1.543 -5.613 12.580 1.00 0.00 O ATOM 0 H GLY A 46 3.385 -6.792 15.420 1.00 0.00 H new ATOM 0 HA2 GLY A 46 0.664 -5.697 15.058 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.065 -4.852 15.685 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -2.596 0.447 3.670 1.00 0.00 ZN