USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 303 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 34 HIS HE2 : A 34 HIS NE2 : A 78 ZNZN :(H bumps) USER MOD Set 1.1: A 5 THR OG1 : rot 180:sc= 0.055 USER MOD Set 1.2: A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -33:sc= 0.0682 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -19:sc= -0.762 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 165:sc= 0 USER MOD Single : A 19 SER OG : rot -37:sc= 0.00281 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 30:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.0083) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 43 ASN : amide:sc= 0.239 X(o=0.24,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 4 59.988 -16.850 -14.504 1.00 0.00 N ATOM 2 CA MET A 4 60.596 -18.152 -14.909 1.00 0.00 C ATOM 3 C MET A 4 61.141 -18.911 -13.701 1.00 0.00 C ATOM 4 O MET A 4 60.905 -20.109 -13.551 1.00 0.00 O ATOM 5 CB MET A 4 61.714 -17.891 -15.928 1.00 0.00 C ATOM 6 CG MET A 4 61.402 -18.426 -17.317 1.00 0.00 C ATOM 7 SD MET A 4 62.870 -19.023 -18.177 1.00 0.00 S ATOM 8 CE MET A 4 62.144 -19.643 -19.694 1.00 0.00 C ATOM 0 HA MET A 4 59.824 -18.773 -15.363 1.00 0.00 H new ATOM 0 HB2 MET A 4 61.894 -16.818 -15.992 1.00 0.00 H new ATOM 0 HB3 MET A 4 62.636 -18.348 -15.569 1.00 0.00 H new ATOM 0 HG2 MET A 4 60.678 -19.237 -17.236 1.00 0.00 H new ATOM 0 HG3 MET A 4 60.934 -17.639 -17.909 1.00 0.00 H new ATOM 0 HE1 MET A 4 62.928 -20.047 -20.334 1.00 0.00 H new ATOM 0 HE2 MET A 4 61.426 -20.429 -19.459 1.00 0.00 H new ATOM 0 HE3 MET A 4 61.635 -18.830 -20.213 1.00 0.00 H new ATOM 18 N THR A 5 61.864 -18.205 -12.840 1.00 0.00 N ATOM 19 CA THR A 5 62.433 -18.811 -11.642 1.00 0.00 C ATOM 20 C THR A 5 62.030 -18.027 -10.401 1.00 0.00 C ATOM 21 O THR A 5 61.243 -18.503 -9.582 1.00 0.00 O ATOM 22 CB THR A 5 63.954 -18.874 -11.747 1.00 0.00 C ATOM 23 OG1 THR A 5 64.498 -17.578 -11.926 1.00 0.00 O ATOM 24 CG2 THR A 5 64.434 -19.737 -12.889 1.00 0.00 C ATOM 0 H THR A 5 62.070 -17.212 -12.949 1.00 0.00 H new ATOM 0 HA THR A 5 62.043 -19.825 -11.556 1.00 0.00 H new ATOM 0 HB THR A 5 64.293 -19.316 -10.810 1.00 0.00 H new ATOM 0 HG1 THR A 5 65.474 -17.639 -11.989 1.00 0.00 H new ATOM 0 HG21 THR A 5 65.524 -19.740 -12.909 1.00 0.00 H new ATOM 0 HG22 THR A 5 64.070 -20.756 -12.753 1.00 0.00 H new ATOM 0 HG23 THR A 5 64.055 -19.339 -13.830 1.00 0.00 H new ATOM 32 N THR A 6 62.573 -16.823 -10.270 1.00 0.00 N ATOM 33 CA THR A 6 62.268 -15.967 -9.131 1.00 0.00 C ATOM 34 C THR A 6 61.829 -14.585 -9.603 1.00 0.00 C ATOM 35 O THR A 6 62.080 -13.581 -8.938 1.00 0.00 O ATOM 36 CB THR A 6 63.485 -15.849 -8.211 1.00 0.00 C ATOM 37 OG1 THR A 6 64.682 -15.791 -8.968 1.00 0.00 O ATOM 38 CG2 THR A 6 63.611 -17.001 -7.235 1.00 0.00 C ATOM 0 H THR A 6 63.227 -16.417 -10.939 1.00 0.00 H new ATOM 0 HA THR A 6 61.449 -16.419 -8.571 1.00 0.00 H new ATOM 0 HB THR A 6 63.332 -14.930 -7.645 1.00 0.00 H new ATOM 0 HG1 THR A 6 65.449 -15.714 -8.362 1.00 0.00 H new ATOM 0 HG21 THR A 6 64.494 -16.856 -6.613 1.00 0.00 H new ATOM 0 HG22 THR A 6 62.724 -17.041 -6.603 1.00 0.00 H new ATOM 0 HG23 THR A 6 63.706 -17.936 -7.786 1.00 0.00 H new ATOM 46 N SER A 7 61.169 -14.543 -10.757 1.00 0.00 N ATOM 47 CA SER A 7 60.682 -13.288 -11.322 1.00 0.00 C ATOM 48 C SER A 7 61.791 -12.240 -11.445 1.00 0.00 C ATOM 49 O SER A 7 61.508 -11.043 -11.490 1.00 0.00 O ATOM 50 CB SER A 7 59.552 -12.737 -10.452 1.00 0.00 C ATOM 51 OG SER A 7 58.610 -13.747 -10.128 1.00 0.00 O ATOM 0 H SER A 7 60.959 -15.367 -11.321 1.00 0.00 H new ATOM 0 HA SER A 7 60.316 -13.501 -12.327 1.00 0.00 H new ATOM 0 HB2 SER A 7 59.967 -12.317 -9.536 1.00 0.00 H new ATOM 0 HB3 SER A 7 59.050 -11.924 -10.976 1.00 0.00 H new ATOM 0 HG SER A 7 57.900 -13.366 -9.570 1.00 0.00 H new ATOM 57 N SER A 8 63.047 -12.689 -11.489 1.00 0.00 N ATOM 58 CA SER A 8 64.194 -11.782 -11.597 1.00 0.00 C ATOM 59 C SER A 8 64.532 -11.136 -10.249 1.00 0.00 C ATOM 60 O SER A 8 65.627 -10.604 -10.071 1.00 0.00 O ATOM 61 CB SER A 8 63.942 -10.692 -12.647 1.00 0.00 C ATOM 62 OG SER A 8 65.144 -10.022 -12.984 1.00 0.00 O ATOM 0 H SER A 8 63.297 -13.677 -11.451 1.00 0.00 H new ATOM 0 HA SER A 8 65.046 -12.384 -11.913 1.00 0.00 H new ATOM 0 HB2 SER A 8 63.507 -11.138 -13.542 1.00 0.00 H new ATOM 0 HB3 SER A 8 63.217 -9.974 -12.264 1.00 0.00 H new ATOM 0 HG SER A 8 65.726 -9.979 -12.197 1.00 0.00 H new ATOM 68 N ARG A 9 63.597 -11.188 -9.302 1.00 0.00 N ATOM 69 CA ARG A 9 63.807 -10.610 -7.978 1.00 0.00 C ATOM 70 C ARG A 9 63.907 -9.095 -8.042 1.00 0.00 C ATOM 71 O ARG A 9 64.099 -8.509 -9.108 1.00 0.00 O ATOM 72 CB ARG A 9 65.073 -11.177 -7.334 1.00 0.00 C ATOM 73 CG ARG A 9 65.125 -11.007 -5.818 1.00 0.00 C ATOM 74 CD ARG A 9 63.884 -11.564 -5.132 1.00 0.00 C ATOM 75 NE ARG A 9 64.226 -12.623 -4.188 1.00 0.00 N ATOM 76 CZ ARG A 9 64.615 -13.841 -4.557 1.00 0.00 C ATOM 77 NH1 ARG A 9 64.678 -14.160 -5.843 1.00 0.00 N ATOM 78 NH2 ARG A 9 64.934 -14.745 -3.643 1.00 0.00 N ATOM 0 H ARG A 9 62.685 -11.626 -9.429 1.00 0.00 H new ATOM 0 HA ARG A 9 62.943 -10.875 -7.369 1.00 0.00 H new ATOM 0 HB2 ARG A 9 65.147 -12.238 -7.574 1.00 0.00 H new ATOM 0 HB3 ARG A 9 65.943 -10.689 -7.775 1.00 0.00 H new ATOM 0 HG2 ARG A 9 66.010 -11.510 -5.428 1.00 0.00 H new ATOM 0 HG3 ARG A 9 65.227 -9.949 -5.576 1.00 0.00 H new ATOM 0 HD2 ARG A 9 63.365 -10.761 -4.608 1.00 0.00 H new ATOM 0 HD3 ARG A 9 63.195 -11.952 -5.882 1.00 0.00 H new ATOM 0 HE ARG A 9 64.163 -12.418 -3.191 1.00 0.00 H new ATOM 0 HH11 ARG A 9 64.428 -13.471 -6.552 1.00 0.00 H new ATOM 0 HH12 ARG A 9 64.977 -15.094 -6.123 1.00 0.00 H new ATOM 0 HH21 ARG A 9 64.882 -14.509 -2.652 1.00 0.00 H new ATOM 0 HH22 ARG A 9 65.232 -15.677 -3.930 1.00 0.00 H new ATOM 92 N TYR A 10 63.779 -8.477 -6.876 1.00 0.00 N ATOM 93 CA TYR A 10 63.848 -7.037 -6.740 1.00 0.00 C ATOM 94 C TYR A 10 65.296 -6.572 -6.622 1.00 0.00 C ATOM 95 O TYR A 10 66.221 -7.283 -7.009 1.00 0.00 O ATOM 96 CB TYR A 10 63.027 -6.638 -5.516 1.00 0.00 C ATOM 97 CG TYR A 10 61.609 -6.263 -5.862 1.00 0.00 C ATOM 98 CD1 TYR A 10 60.802 -7.152 -6.551 1.00 0.00 C ATOM 99 CD2 TYR A 10 61.083 -5.025 -5.518 1.00 0.00 C ATOM 100 CE1 TYR A 10 59.505 -6.825 -6.890 1.00 0.00 C ATOM 101 CE2 TYR A 10 59.785 -4.687 -5.856 1.00 0.00 C ATOM 102 CZ TYR A 10 59.002 -5.590 -6.542 1.00 0.00 C ATOM 103 OH TYR A 10 57.711 -5.257 -6.880 1.00 0.00 O ATOM 0 H TYR A 10 63.624 -8.968 -5.995 1.00 0.00 H new ATOM 0 HA TYR A 10 63.437 -6.553 -7.626 1.00 0.00 H new ATOM 0 HB2 TYR A 10 63.017 -7.465 -4.806 1.00 0.00 H new ATOM 0 HB3 TYR A 10 63.510 -5.797 -5.019 1.00 0.00 H new ATOM 0 HD1 TYR A 10 61.195 -8.119 -6.828 1.00 0.00 H new ATOM 0 HD2 TYR A 10 61.695 -4.317 -4.980 1.00 0.00 H new ATOM 0 HE1 TYR A 10 58.888 -7.532 -7.425 1.00 0.00 H new ATOM 0 HE2 TYR A 10 59.387 -3.721 -5.584 1.00 0.00 H new ATOM 0 HH TYR A 10 57.512 -4.352 -6.560 1.00 0.00 H new ATOM 113 N LYS A 11 65.480 -5.363 -6.115 1.00 0.00 N ATOM 114 CA LYS A 11 66.797 -4.778 -5.975 1.00 0.00 C ATOM 115 C LYS A 11 67.629 -5.494 -4.916 1.00 0.00 C ATOM 116 O LYS A 11 67.278 -6.583 -4.459 1.00 0.00 O ATOM 117 CB LYS A 11 66.664 -3.295 -5.644 1.00 0.00 C ATOM 118 CG LYS A 11 65.530 -2.616 -6.399 1.00 0.00 C ATOM 119 CD LYS A 11 65.889 -1.193 -6.793 1.00 0.00 C ATOM 120 CE LYS A 11 66.171 -1.081 -8.280 1.00 0.00 C ATOM 121 NZ LYS A 11 66.842 0.204 -8.622 1.00 0.00 N ATOM 0 H LYS A 11 64.721 -4.764 -5.791 1.00 0.00 H new ATOM 0 HA LYS A 11 67.322 -4.893 -6.923 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.499 -3.181 -4.573 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.602 -2.791 -5.878 1.00 0.00 H new ATOM 0 HG2 LYS A 11 65.292 -3.192 -7.293 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.634 -2.607 -5.778 1.00 0.00 H new ATOM 0 HD2 LYS A 11 65.072 -0.523 -6.525 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.764 -0.869 -6.230 1.00 0.00 H new ATOM 0 HE2 LYS A 11 66.800 -1.914 -8.594 1.00 0.00 H new ATOM 0 HE3 LYS A 11 65.236 -1.161 -8.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 67.017 0.242 -9.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 66.231 0.999 -8.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 67.747 0.269 -8.113 1.00 0.00 H new ATOM 135 N THR A 12 68.743 -4.872 -4.552 1.00 0.00 N ATOM 136 CA THR A 12 69.667 -5.441 -3.565 1.00 0.00 C ATOM 137 C THR A 12 69.841 -4.551 -2.332 1.00 0.00 C ATOM 138 O THR A 12 70.579 -4.900 -1.408 1.00 0.00 O ATOM 139 CB THR A 12 71.034 -5.667 -4.221 1.00 0.00 C ATOM 140 OG1 THR A 12 71.979 -6.168 -3.288 1.00 0.00 O ATOM 141 CG2 THR A 12 71.618 -4.413 -4.834 1.00 0.00 C ATOM 0 H THR A 12 69.034 -3.968 -4.925 1.00 0.00 H new ATOM 0 HA THR A 12 69.236 -6.383 -3.227 1.00 0.00 H new ATOM 0 HB THR A 12 70.848 -6.393 -5.013 1.00 0.00 H new ATOM 0 HG1 THR A 12 71.669 -5.983 -2.377 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.585 -4.643 -5.281 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.944 -4.036 -5.603 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.746 -3.656 -4.061 1.00 0.00 H new ATOM 149 N GLU A 13 69.200 -3.393 -2.329 1.00 0.00 N ATOM 150 CA GLU A 13 69.338 -2.462 -1.226 1.00 0.00 C ATOM 151 C GLU A 13 68.462 -2.831 -0.026 1.00 0.00 C ATOM 152 O GLU A 13 67.925 -3.933 0.047 1.00 0.00 O ATOM 153 CB GLU A 13 69.031 -1.053 -1.693 1.00 0.00 C ATOM 154 CG GLU A 13 70.256 -0.155 -1.755 1.00 0.00 C ATOM 155 CD GLU A 13 70.110 0.972 -2.759 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.937 0.678 -3.961 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.178 2.149 -2.345 1.00 0.00 O ATOM 0 H GLU A 13 68.581 -3.078 -3.076 1.00 0.00 H new ATOM 0 HA GLU A 13 70.373 -2.517 -0.887 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.573 -1.098 -2.681 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.297 -0.608 -1.021 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.442 0.267 -0.767 1.00 0.00 H new ATOM 0 HG3 GLU A 13 71.128 -0.755 -2.014 1.00 0.00 H new ATOM 164 N LEU A 14 68.358 -1.905 0.932 1.00 0.00 N ATOM 165 CA LEU A 14 67.582 -2.141 2.144 1.00 0.00 C ATOM 166 C LEU A 14 67.316 -0.850 2.926 1.00 0.00 C ATOM 167 O LEU A 14 68.099 0.095 2.884 1.00 0.00 O ATOM 168 CB LEU A 14 68.316 -3.129 3.059 1.00 0.00 C ATOM 169 CG LEU A 14 69.851 -3.037 3.069 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.449 -3.842 1.928 1.00 0.00 C ATOM 171 CD2 LEU A 14 70.318 -1.592 3.003 1.00 0.00 C ATOM 0 H LEU A 14 68.802 -0.988 0.888 1.00 0.00 H new ATOM 0 HA LEU A 14 66.624 -2.553 1.828 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.958 -2.982 4.078 1.00 0.00 H new ATOM 0 HB3 LEU A 14 68.036 -4.141 2.765 1.00 0.00 H new ATOM 0 HG LEU A 14 70.200 -3.461 4.010 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.536 -3.761 1.956 1.00 0.00 H new ATOM 0 HD12 LEU A 14 70.160 -4.888 2.030 1.00 0.00 H new ATOM 0 HD13 LEU A 14 70.081 -3.455 0.978 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.408 -1.561 3.012 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.949 -1.132 2.086 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.933 -1.045 3.864 1.00 0.00 H new ATOM 183 N CYS A 15 66.205 -0.843 3.658 1.00 0.00 N ATOM 184 CA CYS A 15 65.818 0.292 4.475 1.00 0.00 C ATOM 185 C CYS A 15 66.775 0.405 5.671 1.00 0.00 C ATOM 186 O CYS A 15 66.471 -0.085 6.760 1.00 0.00 O ATOM 187 CB CYS A 15 64.355 0.103 4.945 1.00 0.00 C ATOM 188 SG CYS A 15 63.488 1.608 5.534 1.00 0.00 S ATOM 0 H CYS A 15 65.552 -1.625 3.698 1.00 0.00 H new ATOM 0 HA CYS A 15 65.879 1.215 3.898 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.783 -0.320 4.119 1.00 0.00 H new ATOM 0 HB3 CYS A 15 64.347 -0.633 5.749 1.00 0.00 H new ATOM 193 N ARG A 16 67.941 1.037 5.466 1.00 0.00 N ATOM 194 CA ARG A 16 68.934 1.170 6.516 1.00 0.00 C ATOM 195 C ARG A 16 68.565 2.263 7.527 1.00 0.00 C ATOM 196 O ARG A 16 67.728 2.047 8.404 1.00 0.00 O ATOM 197 CB ARG A 16 70.309 1.447 5.889 1.00 0.00 C ATOM 198 CG ARG A 16 71.122 0.188 5.657 1.00 0.00 C ATOM 199 CD ARG A 16 71.711 -0.322 6.957 1.00 0.00 C ATOM 200 NE ARG A 16 73.109 0.070 7.119 1.00 0.00 N ATOM 201 CZ ARG A 16 74.141 -0.692 6.761 1.00 0.00 C ATOM 202 NH1 ARG A 16 73.943 -1.884 6.216 1.00 0.00 N ATOM 203 NH2 ARG A 16 75.379 -0.253 6.946 1.00 0.00 N ATOM 0 H ARG A 16 68.209 1.461 4.578 1.00 0.00 H new ATOM 0 HA ARG A 16 68.969 0.232 7.069 1.00 0.00 H new ATOM 0 HB2 ARG A 16 70.171 1.963 4.939 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.869 2.119 6.539 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.490 -0.581 5.213 1.00 0.00 H new ATOM 0 HG3 ARG A 16 71.922 0.393 4.946 1.00 0.00 H new ATOM 0 HD2 ARG A 16 71.128 0.062 7.794 1.00 0.00 H new ATOM 0 HD3 ARG A 16 71.634 -1.409 6.987 1.00 0.00 H new ATOM 0 HE ARG A 16 73.307 0.982 7.531 1.00 0.00 H new ATOM 0 HH11 ARG A 16 72.993 -2.225 6.067 1.00 0.00 H new ATOM 0 HH12 ARG A 16 74.740 -2.460 5.945 1.00 0.00 H new ATOM 0 HH21 ARG A 16 75.538 0.665 7.361 1.00 0.00 H new ATOM 0 HH22 ARG A 16 76.172 -0.834 6.673 1.00 0.00 H new ATOM 217 N THR A 17 69.196 3.429 7.403 1.00 0.00 N ATOM 218 CA THR A 17 68.936 4.551 8.299 1.00 0.00 C ATOM 219 C THR A 17 67.550 5.120 8.042 1.00 0.00 C ATOM 220 O THR A 17 66.940 5.751 8.902 1.00 0.00 O ATOM 221 CB THR A 17 69.990 5.644 8.111 1.00 0.00 C ATOM 222 OG1 THR A 17 69.719 6.750 8.952 1.00 0.00 O ATOM 223 CG2 THR A 17 70.074 6.160 6.691 1.00 0.00 C ATOM 0 H THR A 17 69.895 3.621 6.685 1.00 0.00 H new ATOM 0 HA THR A 17 68.987 4.189 9.326 1.00 0.00 H new ATOM 0 HB THR A 17 70.940 5.174 8.366 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.404 7.438 8.819 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.841 6.932 6.629 1.00 0.00 H new ATOM 0 HG22 THR A 17 70.330 5.340 6.020 1.00 0.00 H new ATOM 0 HG23 THR A 17 69.112 6.580 6.399 1.00 0.00 H new ATOM 231 N TYR A 18 67.071 4.872 6.836 1.00 0.00 N ATOM 232 CA TYR A 18 65.780 5.320 6.378 1.00 0.00 C ATOM 233 C TYR A 18 64.662 4.859 7.306 1.00 0.00 C ATOM 234 O TYR A 18 63.757 5.625 7.639 1.00 0.00 O ATOM 235 CB TYR A 18 65.587 4.719 5.002 1.00 0.00 C ATOM 236 CG TYR A 18 66.415 5.376 3.924 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.710 5.805 4.168 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.891 5.589 2.668 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.459 6.417 3.186 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.627 6.206 1.680 1.00 0.00 C ATOM 241 CZ TYR A 18 67.914 6.613 1.941 1.00 0.00 C ATOM 242 OH TYR A 18 68.656 7.224 0.957 1.00 0.00 O ATOM 0 H TYR A 18 67.587 4.340 6.135 1.00 0.00 H new ATOM 0 HA TYR A 18 65.742 6.409 6.359 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.836 3.659 5.042 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.534 4.789 4.730 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.141 5.657 5.147 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.883 5.266 2.453 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.468 6.740 3.394 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.194 6.369 0.704 1.00 0.00 H new ATOM 0 HH TYR A 18 68.228 7.079 0.087 1.00 0.00 H new ATOM 252 N SER A 19 64.731 3.588 7.704 1.00 0.00 N ATOM 253 CA SER A 19 63.737 2.972 8.584 1.00 0.00 C ATOM 254 C SER A 19 63.395 3.845 9.790 1.00 0.00 C ATOM 255 O SER A 19 62.398 3.608 10.470 1.00 0.00 O ATOM 256 CB SER A 19 64.233 1.606 9.058 1.00 0.00 C ATOM 257 OG SER A 19 63.152 0.772 9.434 1.00 0.00 O ATOM 0 H SER A 19 65.480 2.955 7.424 1.00 0.00 H new ATOM 0 HA SER A 19 62.824 2.856 8.000 1.00 0.00 H new ATOM 0 HB2 SER A 19 64.805 1.128 8.263 1.00 0.00 H new ATOM 0 HB3 SER A 19 64.908 1.735 9.904 1.00 0.00 H new ATOM 0 HG SER A 19 62.464 1.309 9.880 1.00 0.00 H new ATOM 263 N GLU A 20 64.207 4.861 10.042 1.00 0.00 N ATOM 264 CA GLU A 20 63.974 5.768 11.154 1.00 0.00 C ATOM 265 C GLU A 20 63.180 6.980 10.695 1.00 0.00 C ATOM 266 O GLU A 20 63.323 8.081 11.226 1.00 0.00 O ATOM 267 CB GLU A 20 65.294 6.200 11.776 1.00 0.00 C ATOM 268 CG GLU A 20 65.440 5.710 13.195 1.00 0.00 C ATOM 269 CD GLU A 20 66.856 5.283 13.522 1.00 0.00 C ATOM 270 OE1 GLU A 20 67.415 4.460 12.766 1.00 0.00 O ATOM 271 OE2 GLU A 20 67.406 5.772 14.529 1.00 0.00 O ATOM 0 H GLU A 20 65.036 5.078 9.489 1.00 0.00 H new ATOM 0 HA GLU A 20 63.393 5.242 11.911 1.00 0.00 H new ATOM 0 HB2 GLU A 20 66.119 5.819 11.175 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.363 7.288 11.760 1.00 0.00 H new ATOM 0 HG2 GLU A 20 65.135 6.500 13.881 1.00 0.00 H new ATOM 0 HG3 GLU A 20 64.765 4.870 13.356 1.00 0.00 H new ATOM 278 N SER A 21 62.340 6.748 9.702 1.00 0.00 N ATOM 279 CA SER A 21 61.487 7.792 9.134 1.00 0.00 C ATOM 280 C SER A 21 62.304 8.825 8.361 1.00 0.00 C ATOM 281 O SER A 21 61.837 9.938 8.120 1.00 0.00 O ATOM 282 CB SER A 21 60.690 8.489 10.239 1.00 0.00 C ATOM 283 OG SER A 21 59.379 8.798 9.804 1.00 0.00 O ATOM 0 H SER A 21 62.226 5.834 9.263 1.00 0.00 H new ATOM 0 HA SER A 21 60.799 7.311 8.439 1.00 0.00 H new ATOM 0 HB2 SER A 21 60.643 7.846 11.118 1.00 0.00 H new ATOM 0 HB3 SER A 21 61.202 9.403 10.539 1.00 0.00 H new ATOM 0 HG SER A 21 58.890 9.241 10.528 1.00 0.00 H new ATOM 289 N GLY A 22 63.525 8.461 7.981 1.00 0.00 N ATOM 290 CA GLY A 22 64.381 9.374 7.253 1.00 0.00 C ATOM 291 C GLY A 22 63.828 9.779 5.904 1.00 0.00 C ATOM 292 O GLY A 22 63.121 10.782 5.781 1.00 0.00 O ATOM 0 H GLY A 22 63.936 7.546 8.166 1.00 0.00 H new ATOM 0 HA2 GLY A 22 64.539 10.269 7.855 1.00 0.00 H new ATOM 0 HA3 GLY A 22 65.357 8.909 7.111 1.00 0.00 H new ATOM 296 N ARG A 23 64.189 9.013 4.893 1.00 0.00 N ATOM 297 CA ARG A 23 63.771 9.281 3.523 1.00 0.00 C ATOM 298 C ARG A 23 62.839 8.218 2.992 1.00 0.00 C ATOM 299 O ARG A 23 61.708 8.483 2.589 1.00 0.00 O ATOM 300 CB ARG A 23 64.989 9.331 2.609 1.00 0.00 C ATOM 301 CG ARG A 23 64.676 9.745 1.178 1.00 0.00 C ATOM 302 CD ARG A 23 64.687 8.553 0.227 1.00 0.00 C ATOM 303 NE ARG A 23 65.781 8.630 -0.736 1.00 0.00 N ATOM 304 CZ ARG A 23 65.837 9.519 -1.723 1.00 0.00 C ATOM 305 NH1 ARG A 23 64.890 10.440 -1.851 1.00 0.00 N ATOM 306 NH2 ARG A 23 66.849 9.491 -2.577 1.00 0.00 N ATOM 0 H ARG A 23 64.780 8.187 4.994 1.00 0.00 H new ATOM 0 HA ARG A 23 63.247 10.237 3.536 1.00 0.00 H new ATOM 0 HB2 ARG A 23 65.715 10.028 3.027 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.461 8.349 2.597 1.00 0.00 H new ATOM 0 HG2 ARG A 23 63.699 10.227 1.145 1.00 0.00 H new ATOM 0 HG3 ARG A 23 65.407 10.482 0.845 1.00 0.00 H new ATOM 0 HD2 ARG A 23 64.775 7.631 0.802 1.00 0.00 H new ATOM 0 HD3 ARG A 23 63.738 8.506 -0.306 1.00 0.00 H new ATOM 0 HE ARG A 23 66.547 7.963 -0.647 1.00 0.00 H new ATOM 0 HH11 ARG A 23 64.114 10.469 -1.190 1.00 0.00 H new ATOM 0 HH12 ARG A 23 64.939 11.119 -2.610 1.00 0.00 H new ATOM 0 HH21 ARG A 23 67.582 8.789 -2.476 1.00 0.00 H new ATOM 0 HH22 ARG A 23 66.895 10.171 -3.335 1.00 0.00 H new ATOM 320 N CYS A 24 63.364 7.017 2.967 1.00 0.00 N ATOM 321 CA CYS A 24 62.648 5.866 2.435 1.00 0.00 C ATOM 322 C CYS A 24 62.450 6.081 0.939 1.00 0.00 C ATOM 323 O CYS A 24 61.422 6.610 0.503 1.00 0.00 O ATOM 324 CB CYS A 24 61.300 5.650 3.120 1.00 0.00 C ATOM 325 SG CYS A 24 61.328 4.516 4.558 1.00 0.00 S ATOM 0 H CYS A 24 64.299 6.802 3.313 1.00 0.00 H new ATOM 0 HA CYS A 24 63.239 4.970 2.625 1.00 0.00 H new ATOM 0 HB2 CYS A 24 60.918 6.617 3.448 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.595 5.261 2.385 1.00 0.00 H new ATOM 330 N ARG A 25 63.471 5.712 0.169 1.00 0.00 N ATOM 331 CA ARG A 25 63.472 5.884 -1.283 1.00 0.00 C ATOM 332 C ARG A 25 62.196 5.327 -1.936 1.00 0.00 C ATOM 333 O ARG A 25 61.855 5.690 -3.058 1.00 0.00 O ATOM 334 CB ARG A 25 64.754 5.254 -1.855 1.00 0.00 C ATOM 335 CG ARG A 25 64.787 5.116 -3.369 1.00 0.00 C ATOM 336 CD ARG A 25 65.444 6.328 -4.013 1.00 0.00 C ATOM 337 NE ARG A 25 64.656 6.855 -5.126 1.00 0.00 N ATOM 338 CZ ARG A 25 65.171 7.247 -6.292 1.00 0.00 C ATOM 339 NH1 ARG A 25 66.478 7.182 -6.516 1.00 0.00 N ATOM 340 NH2 ARG A 25 64.371 7.710 -7.243 1.00 0.00 N ATOM 0 H ARG A 25 64.322 5.285 0.534 1.00 0.00 H new ATOM 0 HA ARG A 25 63.469 6.948 -1.518 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.607 5.857 -1.542 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.883 4.266 -1.413 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.333 4.213 -3.644 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.772 5.003 -3.750 1.00 0.00 H new ATOM 0 HD2 ARG A 25 65.578 7.108 -3.263 1.00 0.00 H new ATOM 0 HD3 ARG A 25 66.437 6.055 -4.370 1.00 0.00 H new ATOM 0 HE ARG A 25 63.646 6.928 -5.003 1.00 0.00 H new ATOM 0 HH11 ARG A 25 67.103 6.829 -5.791 1.00 0.00 H new ATOM 0 HH12 ARG A 25 66.857 7.485 -7.413 1.00 0.00 H new ATOM 0 HH21 ARG A 25 63.365 7.765 -7.081 1.00 0.00 H new ATOM 0 HH22 ARG A 25 64.761 8.011 -8.136 1.00 0.00 H new ATOM 354 N TYR A 26 61.484 4.480 -1.207 1.00 0.00 N ATOM 355 CA TYR A 26 60.221 3.898 -1.664 1.00 0.00 C ATOM 356 C TYR A 26 59.227 3.938 -0.508 1.00 0.00 C ATOM 357 O TYR A 26 58.606 2.934 -0.173 1.00 0.00 O ATOM 358 CB TYR A 26 60.410 2.446 -2.112 1.00 0.00 C ATOM 359 CG TYR A 26 61.268 2.257 -3.340 1.00 0.00 C ATOM 360 CD1 TYR A 26 61.231 3.161 -4.388 1.00 0.00 C ATOM 361 CD2 TYR A 26 62.113 1.160 -3.447 1.00 0.00 C ATOM 362 CE1 TYR A 26 62.013 2.982 -5.511 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.896 0.975 -4.566 1.00 0.00 C ATOM 364 CZ TYR A 26 62.844 1.889 -5.594 1.00 0.00 C ATOM 365 OH TYR A 26 63.623 1.705 -6.712 1.00 0.00 O ATOM 0 H TYR A 26 61.764 4.173 -0.276 1.00 0.00 H new ATOM 0 HA TYR A 26 59.855 4.472 -2.515 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.852 1.884 -1.290 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.429 2.011 -2.304 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.580 4.020 -4.326 1.00 0.00 H new ATOM 0 HD2 TYR A 26 62.157 0.442 -2.642 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.973 3.696 -6.320 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.548 0.117 -4.636 1.00 0.00 H new ATOM 0 HH TYR A 26 63.850 2.576 -7.099 1.00 0.00 H new ATOM 375 N GLY A 27 59.080 5.116 0.090 1.00 0.00 N ATOM 376 CA GLY A 27 58.181 5.290 1.225 1.00 0.00 C ATOM 377 C GLY A 27 56.889 4.498 1.126 1.00 0.00 C ATOM 378 O GLY A 27 56.108 4.660 0.188 1.00 0.00 O ATOM 0 H GLY A 27 59.572 5.964 -0.192 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.704 4.998 2.136 1.00 0.00 H new ATOM 0 HA3 GLY A 27 57.938 6.348 1.322 1.00 0.00 H new ATOM 382 N ALA A 28 56.680 3.622 2.113 1.00 0.00 N ATOM 383 CA ALA A 28 55.493 2.770 2.184 1.00 0.00 C ATOM 384 C ALA A 28 55.557 1.614 1.189 1.00 0.00 C ATOM 385 O ALA A 28 54.820 0.635 1.311 1.00 0.00 O ATOM 386 CB ALA A 28 54.230 3.593 1.969 1.00 0.00 C ATOM 0 H ALA A 28 57.331 3.485 2.886 1.00 0.00 H new ATOM 0 HA ALA A 28 55.465 2.336 3.183 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.358 2.942 2.025 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.160 4.361 2.740 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.267 4.066 0.988 1.00 0.00 H new ATOM 392 N LYS A 29 56.431 1.742 0.204 1.00 0.00 N ATOM 393 CA LYS A 29 56.596 0.743 -0.816 1.00 0.00 C ATOM 394 C LYS A 29 58.040 0.285 -0.916 1.00 0.00 C ATOM 395 O LYS A 29 58.453 -0.244 -1.949 1.00 0.00 O ATOM 396 CB LYS A 29 56.168 1.322 -2.150 1.00 0.00 C ATOM 397 CG LYS A 29 55.601 0.283 -3.075 1.00 0.00 C ATOM 398 CD LYS A 29 54.188 0.636 -3.512 1.00 0.00 C ATOM 399 CE LYS A 29 53.188 0.368 -2.399 1.00 0.00 C ATOM 400 NZ LYS A 29 51.962 1.206 -2.531 1.00 0.00 N ATOM 0 H LYS A 29 57.045 2.550 0.097 1.00 0.00 H new ATOM 0 HA LYS A 29 55.981 -0.118 -0.554 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.423 2.099 -1.982 1.00 0.00 H new ATOM 0 HB3 LYS A 29 57.024 1.799 -2.627 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.241 0.188 -3.952 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.597 -0.686 -2.576 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.145 1.687 -3.799 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.920 0.053 -4.394 1.00 0.00 H new ATOM 0 HE2 LYS A 29 52.909 -0.686 -2.409 1.00 0.00 H new ATOM 0 HE3 LYS A 29 53.658 0.564 -1.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 51.308 0.990 -1.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 52.224 2.212 -2.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 51.498 1.001 -3.439 1.00 0.00 H new ATOM 414 N CYS A 30 58.822 0.514 0.133 1.00 0.00 N ATOM 415 CA CYS A 30 60.231 0.150 0.086 1.00 0.00 C ATOM 416 C CYS A 30 60.490 -1.314 0.375 1.00 0.00 C ATOM 417 O CYS A 30 60.151 -1.838 1.436 1.00 0.00 O ATOM 418 CB CYS A 30 61.071 1.024 1.013 1.00 0.00 C ATOM 419 SG CYS A 30 60.644 0.930 2.781 1.00 0.00 S ATOM 0 H CYS A 30 58.513 0.940 1.007 1.00 0.00 H new ATOM 0 HA CYS A 30 60.537 0.329 -0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 30 62.118 0.746 0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.978 2.061 0.689 1.00 0.00 H new ATOM 424 N GLN A 31 61.134 -1.947 -0.593 1.00 0.00 N ATOM 425 CA GLN A 31 61.518 -3.342 -0.511 1.00 0.00 C ATOM 426 C GLN A 31 63.039 -3.447 -0.515 1.00 0.00 C ATOM 427 O GLN A 31 63.615 -4.445 -0.085 1.00 0.00 O ATOM 428 CB GLN A 31 60.928 -4.123 -1.679 1.00 0.00 C ATOM 429 CG GLN A 31 60.205 -5.374 -1.248 1.00 0.00 C ATOM 430 CD GLN A 31 59.245 -5.879 -2.302 1.00 0.00 C ATOM 431 OE1 GLN A 31 58.259 -5.219 -2.624 1.00 0.00 O ATOM 432 NE2 GLN A 31 59.534 -7.051 -2.851 1.00 0.00 N ATOM 0 H GLN A 31 61.407 -1.498 -1.467 1.00 0.00 H new ATOM 0 HA GLN A 31 61.131 -3.769 0.414 1.00 0.00 H new ATOM 0 HB2 GLN A 31 60.237 -3.481 -2.226 1.00 0.00 H new ATOM 0 HB3 GLN A 31 61.727 -4.392 -2.369 1.00 0.00 H new ATOM 0 HG2 GLN A 31 60.934 -6.152 -1.022 1.00 0.00 H new ATOM 0 HG3 GLN A 31 59.657 -5.174 -0.327 1.00 0.00 H new ATOM 0 HE21 GLN A 31 60.364 -7.564 -2.552 1.00 0.00 H new ATOM 0 HE22 GLN A 31 58.927 -7.440 -3.572 1.00 0.00 H new ATOM 441 N PHE A 32 63.668 -2.380 -0.997 1.00 0.00 N ATOM 442 CA PHE A 32 65.112 -2.281 -1.079 1.00 0.00 C ATOM 443 C PHE A 32 65.515 -0.801 -1.117 1.00 0.00 C ATOM 444 O PHE A 32 65.064 -0.017 -0.283 1.00 0.00 O ATOM 445 CB PHE A 32 65.625 -3.008 -2.324 1.00 0.00 C ATOM 446 CG PHE A 32 65.427 -4.492 -2.304 1.00 0.00 C ATOM 447 CD1 PHE A 32 64.232 -5.055 -2.712 1.00 0.00 C ATOM 448 CD2 PHE A 32 66.457 -5.325 -1.906 1.00 0.00 C ATOM 449 CE1 PHE A 32 64.066 -6.427 -2.722 1.00 0.00 C ATOM 450 CE2 PHE A 32 66.300 -6.697 -1.912 1.00 0.00 C ATOM 451 CZ PHE A 32 65.103 -7.249 -2.323 1.00 0.00 C ATOM 0 H PHE A 32 63.180 -1.554 -1.344 1.00 0.00 H new ATOM 0 HA PHE A 32 65.558 -2.753 -0.203 1.00 0.00 H new ATOM 0 HB2 PHE A 32 65.122 -2.599 -3.201 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.688 -2.798 -2.439 1.00 0.00 H new ATOM 0 HD1 PHE A 32 63.420 -4.416 -3.026 1.00 0.00 H new ATOM 0 HD2 PHE A 32 67.396 -4.897 -1.587 1.00 0.00 H new ATOM 0 HE1 PHE A 32 63.128 -6.856 -3.041 1.00 0.00 H new ATOM 0 HE2 PHE A 32 67.111 -7.336 -1.596 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.977 -8.322 -2.333 1.00 0.00 H new ATOM 461 N ALA A 33 66.343 -0.414 -2.093 1.00 0.00 N ATOM 462 CA ALA A 33 66.777 0.971 -2.223 1.00 0.00 C ATOM 463 C ALA A 33 67.194 1.563 -0.878 1.00 0.00 C ATOM 464 O ALA A 33 67.563 0.842 0.047 1.00 0.00 O ATOM 465 CB ALA A 33 65.675 1.799 -2.864 1.00 0.00 C ATOM 0 H ALA A 33 66.723 -1.043 -2.801 1.00 0.00 H new ATOM 0 HA ALA A 33 67.657 0.992 -2.866 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.005 2.833 -2.959 1.00 0.00 H new ATOM 0 HB2 ALA A 33 65.447 1.399 -3.852 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.781 1.759 -2.242 1.00 0.00 H new ATOM 471 N HIS A 34 67.153 2.881 -0.803 1.00 0.00 N ATOM 472 CA HIS A 34 67.523 3.625 0.397 1.00 0.00 C ATOM 473 C HIS A 34 69.060 3.741 0.545 1.00 0.00 C ATOM 474 O HIS A 34 69.780 3.814 -0.451 1.00 0.00 O ATOM 475 CB HIS A 34 66.940 2.995 1.670 1.00 0.00 C ATOM 476 CG HIS A 34 65.449 2.950 1.789 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.527 3.111 0.776 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.733 2.812 2.913 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.299 3.075 1.345 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.400 2.887 2.643 1.00 0.00 N ATOM 0 H HIS A 34 66.860 3.475 -1.579 1.00 0.00 H new ATOM 0 HA HIS A 34 67.099 4.622 0.276 1.00 0.00 H new ATOM 0 HB2 HIS A 34 67.316 1.975 1.745 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.331 3.542 2.528 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.732 3.234 -0.216 1.00 0.00 H new ATOM 0 HD2 HIS A 34 65.154 2.662 3.896 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.368 3.185 0.809 1.00 0.00 H new ATOM 488 N GLY A 35 69.550 3.767 1.803 1.00 0.00 N ATOM 489 CA GLY A 35 70.966 3.880 2.078 1.00 0.00 C ATOM 490 C GLY A 35 71.776 2.697 1.596 1.00 0.00 C ATOM 491 O GLY A 35 71.330 1.919 0.753 1.00 0.00 O ATOM 0 H GLY A 35 68.967 3.710 2.638 1.00 0.00 H new ATOM 0 HA2 GLY A 35 71.347 4.786 1.607 1.00 0.00 H new ATOM 0 HA3 GLY A 35 71.110 3.994 3.152 1.00 0.00 H new ATOM 495 N LEU A 36 72.977 2.569 2.153 1.00 0.00 N ATOM 496 CA LEU A 36 73.892 1.492 1.808 1.00 0.00 C ATOM 497 C LEU A 36 73.251 0.131 1.983 1.00 0.00 C ATOM 498 O LEU A 36 72.926 -0.280 3.095 1.00 0.00 O ATOM 499 CB LEU A 36 75.151 1.562 2.670 1.00 0.00 C ATOM 500 CG LEU A 36 76.343 0.748 2.158 1.00 0.00 C ATOM 501 CD1 LEU A 36 77.607 1.144 2.909 1.00 0.00 C ATOM 502 CD2 LEU A 36 76.086 -0.753 2.292 1.00 0.00 C ATOM 0 H LEU A 36 73.341 3.211 2.857 1.00 0.00 H new ATOM 0 HA LEU A 36 74.153 1.621 0.758 1.00 0.00 H new ATOM 0 HB2 LEU A 36 75.455 2.605 2.755 1.00 0.00 H new ATOM 0 HB3 LEU A 36 74.903 1.219 3.674 1.00 0.00 H new ATOM 0 HG LEU A 36 76.478 0.968 1.099 1.00 0.00 H new ATOM 0 HD11 LEU A 36 78.449 0.560 2.538 1.00 0.00 H new ATOM 0 HD12 LEU A 36 77.805 2.205 2.754 1.00 0.00 H new ATOM 0 HD13 LEU A 36 77.473 0.952 3.973 1.00 0.00 H new ATOM 0 HD21 LEU A 36 76.950 -1.305 1.920 1.00 0.00 H new ATOM 0 HD22 LEU A 36 75.920 -1.002 3.340 1.00 0.00 H new ATOM 0 HD23 LEU A 36 75.205 -1.025 1.711 1.00 0.00 H new ATOM 514 N GLY A 37 73.123 -0.573 0.878 1.00 0.00 N ATOM 515 CA GLY A 37 72.572 -1.902 0.888 1.00 0.00 C ATOM 516 C GLY A 37 73.499 -2.889 0.204 1.00 0.00 C ATOM 517 O GLY A 37 74.553 -3.228 0.740 1.00 0.00 O ATOM 0 H GLY A 37 73.398 -0.238 -0.045 1.00 0.00 H new ATOM 0 HA2 GLY A 37 72.397 -2.217 1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 37 71.605 -1.901 0.386 1.00 0.00 H new ATOM 521 N GLU A 38 73.128 -3.322 -0.997 1.00 0.00 N ATOM 522 CA GLU A 38 73.947 -4.247 -1.768 1.00 0.00 C ATOM 523 C GLU A 38 74.149 -5.587 -1.061 1.00 0.00 C ATOM 524 O GLU A 38 74.951 -6.403 -1.507 1.00 0.00 O ATOM 525 CB GLU A 38 75.297 -3.615 -2.061 1.00 0.00 C ATOM 526 CG GLU A 38 75.238 -2.550 -3.140 1.00 0.00 C ATOM 527 CD GLU A 38 76.515 -2.474 -3.956 1.00 0.00 C ATOM 528 OE1 GLU A 38 76.866 -3.484 -4.603 1.00 0.00 O ATOM 529 OE2 GLU A 38 77.161 -1.405 -3.949 1.00 0.00 O ATOM 0 H GLU A 38 72.261 -3.045 -1.458 1.00 0.00 H new ATOM 0 HA GLU A 38 73.414 -4.450 -2.697 1.00 0.00 H new ATOM 0 HB2 GLU A 38 75.690 -3.174 -1.145 1.00 0.00 H new ATOM 0 HB3 GLU A 38 75.997 -4.393 -2.366 1.00 0.00 H new ATOM 0 HG2 GLU A 38 74.399 -2.757 -3.804 1.00 0.00 H new ATOM 0 HG3 GLU A 38 75.048 -1.581 -2.679 1.00 0.00 H new ATOM 536 N LEU A 39 73.417 -5.817 0.028 1.00 0.00 N ATOM 537 CA LEU A 39 73.534 -7.067 0.793 1.00 0.00 C ATOM 538 C LEU A 39 73.712 -8.272 -0.104 1.00 0.00 C ATOM 539 O LEU A 39 74.738 -8.954 -0.064 1.00 0.00 O ATOM 540 CB LEU A 39 72.296 -7.275 1.662 1.00 0.00 C ATOM 541 CG LEU A 39 72.282 -6.471 2.955 1.00 0.00 C ATOM 542 CD1 LEU A 39 70.882 -6.437 3.548 1.00 0.00 C ATOM 543 CD2 LEU A 39 73.273 -7.045 3.958 1.00 0.00 C ATOM 0 H LEU A 39 72.736 -5.157 0.404 1.00 0.00 H new ATOM 0 HA LEU A 39 74.422 -6.972 1.418 1.00 0.00 H new ATOM 0 HB2 LEU A 39 71.412 -7.015 1.079 1.00 0.00 H new ATOM 0 HB3 LEU A 39 72.216 -8.334 1.908 1.00 0.00 H new ATOM 0 HG LEU A 39 72.583 -5.449 2.724 1.00 0.00 H new ATOM 0 HD11 LEU A 39 70.892 -5.858 4.471 1.00 0.00 H new ATOM 0 HD12 LEU A 39 70.197 -5.975 2.837 1.00 0.00 H new ATOM 0 HD13 LEU A 39 70.552 -7.454 3.761 1.00 0.00 H new ATOM 0 HD21 LEU A 39 73.246 -6.455 4.874 1.00 0.00 H new ATOM 0 HD22 LEU A 39 73.006 -8.078 4.183 1.00 0.00 H new ATOM 0 HD23 LEU A 39 74.277 -7.014 3.536 1.00 0.00 H new ATOM 555 N ARG A 40 72.703 -8.526 -0.900 1.00 0.00 N ATOM 556 CA ARG A 40 72.714 -9.662 -1.822 1.00 0.00 C ATOM 557 C ARG A 40 73.528 -9.373 -3.085 1.00 0.00 C ATOM 558 O ARG A 40 73.309 -9.998 -4.118 1.00 0.00 O ATOM 559 CB ARG A 40 71.286 -10.061 -2.198 1.00 0.00 C ATOM 560 CG ARG A 40 70.495 -8.944 -2.843 1.00 0.00 C ATOM 561 CD ARG A 40 70.560 -9.019 -4.360 1.00 0.00 C ATOM 562 NE ARG A 40 69.423 -9.725 -4.942 1.00 0.00 N ATOM 563 CZ ARG A 40 69.505 -10.923 -5.522 1.00 0.00 C ATOM 564 NH1 ARG A 40 70.647 -11.601 -5.518 1.00 0.00 N ATOM 565 NH2 ARG A 40 68.437 -11.447 -6.103 1.00 0.00 N ATOM 0 H ARG A 40 71.853 -7.964 -0.936 1.00 0.00 H new ATOM 0 HA ARG A 40 73.195 -10.491 -1.303 1.00 0.00 H new ATOM 0 HB2 ARG A 40 71.323 -10.910 -2.881 1.00 0.00 H new ATOM 0 HB3 ARG A 40 70.763 -10.395 -1.302 1.00 0.00 H new ATOM 0 HG2 ARG A 40 69.456 -8.999 -2.519 1.00 0.00 H new ATOM 0 HG3 ARG A 40 70.883 -7.982 -2.508 1.00 0.00 H new ATOM 0 HD2 ARG A 40 70.601 -8.009 -4.767 1.00 0.00 H new ATOM 0 HD3 ARG A 40 71.482 -9.520 -4.655 1.00 0.00 H new ATOM 0 HE ARG A 40 68.509 -9.274 -4.903 1.00 0.00 H new ATOM 0 HH11 ARG A 40 71.473 -11.206 -5.068 1.00 0.00 H new ATOM 0 HH12 ARG A 40 70.698 -12.517 -5.965 1.00 0.00 H new ATOM 0 HH21 ARG A 40 67.555 -10.935 -6.106 1.00 0.00 H new ATOM 0 HH22 ARG A 40 68.496 -12.363 -6.548 1.00 0.00 H new ATOM 579 N GLN A 41 74.481 -8.449 -2.992 1.00 0.00 N ATOM 580 CA GLN A 41 75.324 -8.101 -4.116 1.00 0.00 C ATOM 581 C GLN A 41 76.645 -7.518 -3.630 1.00 0.00 C ATOM 582 O GLN A 41 76.901 -6.323 -3.779 1.00 0.00 O ATOM 583 CB GLN A 41 74.616 -7.106 -5.036 1.00 0.00 C ATOM 584 CG GLN A 41 73.436 -7.705 -5.781 1.00 0.00 C ATOM 585 CD GLN A 41 73.456 -7.379 -7.260 1.00 0.00 C ATOM 586 OE1 GLN A 41 73.544 -6.214 -7.651 1.00 0.00 O ATOM 587 NE2 GLN A 41 73.378 -8.410 -8.091 1.00 0.00 N ATOM 0 H GLN A 41 74.684 -7.928 -2.139 1.00 0.00 H new ATOM 0 HA GLN A 41 75.528 -9.010 -4.682 1.00 0.00 H new ATOM 0 HB2 GLN A 41 74.270 -6.259 -4.444 1.00 0.00 H new ATOM 0 HB3 GLN A 41 75.333 -6.718 -5.759 1.00 0.00 H new ATOM 0 HG2 GLN A 41 73.440 -8.787 -5.651 1.00 0.00 H new ATOM 0 HG3 GLN A 41 72.509 -7.335 -5.343 1.00 0.00 H new ATOM 0 HE21 GLN A 41 73.306 -9.358 -7.722 1.00 0.00 H new ATOM 0 HE22 GLN A 41 73.390 -8.255 -9.099 1.00 0.00 H new ATOM 596 N ALA A 42 77.480 -8.377 -3.049 1.00 0.00 N ATOM 597 CA ALA A 42 78.783 -7.967 -2.530 1.00 0.00 C ATOM 598 C ALA A 42 79.475 -6.972 -3.458 1.00 0.00 C ATOM 599 O ALA A 42 79.377 -7.075 -4.681 1.00 0.00 O ATOM 600 CB ALA A 42 79.664 -9.187 -2.308 1.00 0.00 C ATOM 0 H ALA A 42 77.275 -9.369 -2.925 1.00 0.00 H new ATOM 0 HA ALA A 42 78.619 -7.465 -1.577 1.00 0.00 H new ATOM 0 HB1 ALA A 42 80.633 -8.871 -1.921 1.00 0.00 H new ATOM 0 HB2 ALA A 42 79.187 -9.854 -1.590 1.00 0.00 H new ATOM 0 HB3 ALA A 42 79.804 -9.711 -3.253 1.00 0.00 H new ATOM 606 N ASN A 43 80.174 -6.011 -2.865 1.00 0.00 N ATOM 607 CA ASN A 43 80.884 -4.995 -3.633 1.00 0.00 C ATOM 608 C ASN A 43 82.183 -5.556 -4.204 1.00 0.00 C ATOM 609 O ASN A 43 82.306 -5.615 -5.445 1.00 0.00 O ATOM 610 CB ASN A 43 81.177 -3.774 -2.755 1.00 0.00 C ATOM 611 CG ASN A 43 80.394 -2.549 -3.187 1.00 0.00 C ATOM 612 OD1 ASN A 43 80.743 -1.888 -4.166 1.00 0.00 O ATOM 613 ND2 ASN A 43 79.329 -2.238 -2.456 1.00 0.00 N ATOM 0 H ASN A 43 80.264 -5.914 -1.854 1.00 0.00 H new ATOM 0 HA ASN A 43 80.248 -4.689 -4.464 1.00 0.00 H new ATOM 0 HB2 ASN A 43 80.935 -4.009 -1.718 1.00 0.00 H new ATOM 0 HB3 ASN A 43 82.243 -3.551 -2.791 1.00 0.00 H new ATOM 0 HD21 ASN A 43 78.764 -1.424 -2.698 1.00 0.00 H new ATOM 0 HD22 ASN A 43 79.076 -2.814 -1.653 1.00 0.00 H new TER 620 ASN A 43 HETATM 621 ZN ZN A 78 61.969 2.387 3.940 1.00 0.00 ZN