USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 192 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 77 HIS HE2 : A 77 HIS NE2 : A 85 ZNZN :(H bumps) USER MOD NoAdj-H: A 81 HIS HE2 : A 81 HIS NE2 : A 85 ZNZN :(H bumps) USER MOD Single : A 59 TYR OH : rot 180:sc= -0.0612 USER MOD Single : A 68 CYS SG : rot 180:sc= -0.598 USER MOD Single : A 70 SER OG : rot 69:sc= -0.372 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 MET CE :methyl -167:sc= -0.121 (180deg=-0.414) USER MOD Single : A 75 GLN : amide:sc=-0.00216 X(o=-0.0022,f=-0.34) USER MOD Single : A 78 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 56 12.231 -4.432 -0.571 1.00 0.00 N ATOM 2 CA ALA A 56 11.707 -4.773 -1.924 1.00 0.00 C ATOM 3 C ALA A 56 10.517 -5.724 -1.786 1.00 0.00 C ATOM 4 O ALA A 56 10.659 -6.927 -1.874 1.00 0.00 O ATOM 5 CB ALA A 56 12.809 -5.449 -2.743 1.00 0.00 C ATOM 0 HA ALA A 56 11.386 -3.862 -2.429 1.00 0.00 H new ATOM 0 HB1 ALA A 56 12.426 -5.698 -3.732 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.656 -4.771 -2.842 1.00 0.00 H new ATOM 0 HB3 ALA A 56 13.131 -6.360 -2.238 1.00 0.00 H new ATOM 13 N ALA A 57 9.344 -5.196 -1.570 1.00 0.00 N ATOM 14 CA ALA A 57 8.147 -6.072 -1.426 1.00 0.00 C ATOM 15 C ALA A 57 7.181 -5.810 -2.583 1.00 0.00 C ATOM 16 O ALA A 57 7.289 -4.820 -3.281 1.00 0.00 O ATOM 17 CB ALA A 57 7.450 -5.767 -0.099 1.00 0.00 C ATOM 0 H ALA A 57 9.162 -4.196 -1.487 1.00 0.00 H new ATOM 0 HA ALA A 57 8.457 -7.117 -1.442 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.574 -6.407 0.008 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.139 -5.954 0.725 1.00 0.00 H new ATOM 0 HB3 ALA A 57 7.140 -4.722 -0.083 1.00 0.00 H new ATOM 23 N PRO A 58 6.242 -6.694 -2.781 1.00 0.00 N ATOM 24 CA PRO A 58 5.229 -6.567 -3.867 1.00 0.00 C ATOM 25 C PRO A 58 4.622 -5.163 -3.929 1.00 0.00 C ATOM 26 O PRO A 58 4.655 -4.507 -4.951 1.00 0.00 O ATOM 27 CB PRO A 58 4.160 -7.593 -3.489 1.00 0.00 C ATOM 28 CG PRO A 58 4.867 -8.620 -2.667 1.00 0.00 C ATOM 29 CD PRO A 58 6.042 -7.915 -1.984 1.00 0.00 C ATOM 0 HA PRO A 58 5.667 -6.736 -4.851 1.00 0.00 H new ATOM 0 HB2 PRO A 58 3.351 -7.128 -2.925 1.00 0.00 H new ATOM 0 HB3 PRO A 58 3.714 -8.040 -4.377 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.193 -9.052 -1.927 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.220 -9.439 -3.293 1.00 0.00 H new ATOM 0 HD2 PRO A 58 5.815 -7.679 -0.944 1.00 0.00 H new ATOM 0 HD3 PRO A 58 6.935 -8.540 -1.982 1.00 0.00 H new ATOM 37 N TYR A 59 4.067 -4.699 -2.843 1.00 0.00 N ATOM 38 CA TYR A 59 3.457 -3.340 -2.840 1.00 0.00 C ATOM 39 C TYR A 59 4.089 -2.501 -1.727 1.00 0.00 C ATOM 40 O TYR A 59 3.702 -2.583 -0.578 1.00 0.00 O ATOM 41 CB TYR A 59 1.951 -3.458 -2.600 1.00 0.00 C ATOM 42 CG TYR A 59 1.325 -4.250 -3.723 1.00 0.00 C ATOM 43 CD1 TYR A 59 1.401 -3.778 -5.039 1.00 0.00 C ATOM 44 CD2 TYR A 59 0.669 -5.456 -3.448 1.00 0.00 C ATOM 45 CE1 TYR A 59 0.819 -4.512 -6.081 1.00 0.00 C ATOM 46 CE2 TYR A 59 0.087 -6.190 -4.489 1.00 0.00 C ATOM 47 CZ TYR A 59 0.164 -5.718 -5.806 1.00 0.00 C ATOM 48 OH TYR A 59 -0.409 -6.442 -6.832 1.00 0.00 O ATOM 0 H TYR A 59 4.010 -5.203 -1.958 1.00 0.00 H new ATOM 0 HA TYR A 59 3.634 -2.859 -3.802 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.761 -3.948 -1.645 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.502 -2.467 -2.545 1.00 0.00 H new ATOM 0 HD1 TYR A 59 1.908 -2.848 -5.251 1.00 0.00 H new ATOM 0 HD2 TYR A 59 0.612 -5.820 -2.433 1.00 0.00 H new ATOM 0 HE1 TYR A 59 0.876 -4.147 -7.096 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -0.421 -7.119 -4.277 1.00 0.00 H new ATOM 0 HH TYR A 59 -0.822 -7.253 -6.469 1.00 0.00 H new ATOM 58 N ARG A 60 5.061 -1.696 -2.060 1.00 0.00 N ATOM 59 CA ARG A 60 5.719 -0.853 -1.023 1.00 0.00 C ATOM 60 C ARG A 60 5.396 0.620 -1.288 1.00 0.00 C ATOM 61 O ARG A 60 6.104 1.303 -2.001 1.00 0.00 O ATOM 62 CB ARG A 60 7.234 -1.063 -1.084 1.00 0.00 C ATOM 63 CG ARG A 60 7.849 -0.790 0.290 1.00 0.00 C ATOM 64 CD ARG A 60 7.977 0.719 0.506 1.00 0.00 C ATOM 65 NE ARG A 60 9.094 0.991 1.455 1.00 0.00 N ATOM 66 CZ ARG A 60 8.941 0.752 2.728 1.00 0.00 C ATOM 67 NH1 ARG A 60 7.809 0.274 3.172 1.00 0.00 N ATOM 68 NH2 ARG A 60 9.918 0.989 3.559 1.00 0.00 N ATOM 0 H ARG A 60 5.428 -1.586 -3.006 1.00 0.00 H new ATOM 0 HA ARG A 60 5.353 -1.134 -0.036 1.00 0.00 H new ATOM 0 HB2 ARG A 60 7.457 -2.083 -1.397 1.00 0.00 H new ATOM 0 HB3 ARG A 60 7.673 -0.398 -1.828 1.00 0.00 H new ATOM 0 HG2 ARG A 60 7.227 -1.228 1.071 1.00 0.00 H new ATOM 0 HG3 ARG A 60 8.829 -1.262 0.361 1.00 0.00 H new ATOM 0 HD2 ARG A 60 8.163 1.219 -0.445 1.00 0.00 H new ATOM 0 HD3 ARG A 60 7.044 1.121 0.901 1.00 0.00 H new ATOM 0 HE ARG A 60 9.978 1.364 1.109 1.00 0.00 H new ATOM 0 HH11 ARG A 60 7.045 0.088 2.523 1.00 0.00 H new ATOM 0 HH12 ARG A 60 7.690 0.087 4.168 1.00 0.00 H new ATOM 0 HH21 ARG A 60 10.802 1.362 3.213 1.00 0.00 H new ATOM 0 HH22 ARG A 60 9.798 0.802 4.554 1.00 0.00 H new ATOM 82 N CYS A 61 4.330 1.114 -0.718 1.00 0.00 N ATOM 83 CA CYS A 61 3.961 2.541 -0.940 1.00 0.00 C ATOM 84 C CYS A 61 4.804 3.435 -0.024 1.00 0.00 C ATOM 85 O CYS A 61 4.691 3.378 1.184 1.00 0.00 O ATOM 86 CB CYS A 61 2.479 2.737 -0.616 1.00 0.00 C ATOM 87 SG CYS A 61 2.209 2.481 1.155 1.00 0.00 S ATOM 0 H CYS A 61 3.700 0.592 -0.109 1.00 0.00 H new ATOM 0 HA CYS A 61 4.147 2.808 -1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.163 3.740 -0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.874 2.036 -1.192 1.00 0.00 H new ATOM 92 N PRO A 62 5.644 4.257 -0.598 1.00 0.00 N ATOM 93 CA PRO A 62 6.521 5.181 0.174 1.00 0.00 C ATOM 94 C PRO A 62 5.770 6.424 0.662 1.00 0.00 C ATOM 95 O PRO A 62 6.127 7.026 1.654 1.00 0.00 O ATOM 96 CB PRO A 62 7.602 5.569 -0.833 1.00 0.00 C ATOM 97 CG PRO A 62 6.950 5.459 -2.173 1.00 0.00 C ATOM 98 CD PRO A 62 5.851 4.399 -2.049 1.00 0.00 C ATOM 0 HA PRO A 62 6.912 4.713 1.078 1.00 0.00 H new ATOM 0 HB2 PRO A 62 7.962 6.582 -0.653 1.00 0.00 H new ATOM 0 HB3 PRO A 62 8.464 4.906 -0.759 1.00 0.00 H new ATOM 0 HG2 PRO A 62 6.529 6.417 -2.477 1.00 0.00 H new ATOM 0 HG3 PRO A 62 7.677 5.174 -2.934 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.937 4.713 -2.552 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.156 3.455 -2.502 1.00 0.00 H new ATOM 106 N LEU A 63 4.734 6.810 -0.030 1.00 0.00 N ATOM 107 CA LEU A 63 3.962 8.013 0.391 1.00 0.00 C ATOM 108 C LEU A 63 3.703 7.952 1.898 1.00 0.00 C ATOM 109 O LEU A 63 3.741 8.954 2.585 1.00 0.00 O ATOM 110 CB LEU A 63 2.628 8.051 -0.357 1.00 0.00 C ATOM 111 CG LEU A 63 2.789 8.849 -1.650 1.00 0.00 C ATOM 112 CD1 LEU A 63 3.728 8.101 -2.600 1.00 0.00 C ATOM 113 CD2 LEU A 63 1.423 9.020 -2.317 1.00 0.00 C ATOM 0 H LEU A 63 4.388 6.344 -0.869 1.00 0.00 H new ATOM 0 HA LEU A 63 4.534 8.911 0.158 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.297 7.037 -0.582 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.861 8.505 0.270 1.00 0.00 H new ATOM 0 HG LEU A 63 3.208 9.829 -1.421 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.842 8.671 -3.522 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.702 7.978 -2.127 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.309 7.121 -2.829 1.00 0.00 H new ATOM 0 HD21 LEU A 63 1.537 9.589 -3.239 1.00 0.00 H new ATOM 0 HD22 LEU A 63 1.004 8.040 -2.545 1.00 0.00 H new ATOM 0 HD23 LEU A 63 0.753 9.553 -1.642 1.00 0.00 H new ATOM 125 N CYS A 64 3.437 6.786 2.417 1.00 0.00 N ATOM 126 CA CYS A 64 3.175 6.664 3.880 1.00 0.00 C ATOM 127 C CYS A 64 4.182 5.693 4.499 1.00 0.00 C ATOM 128 O CYS A 64 4.387 5.676 5.696 1.00 0.00 O ATOM 129 CB CYS A 64 1.756 6.138 4.101 1.00 0.00 C ATOM 130 SG CYS A 64 1.709 4.363 3.748 1.00 0.00 S ATOM 0 H CYS A 64 3.389 5.912 1.893 1.00 0.00 H new ATOM 0 HA CYS A 64 3.277 7.642 4.351 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.444 6.324 5.129 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.056 6.667 3.455 1.00 0.00 H new ATOM 135 N ARG A 65 4.813 4.885 3.692 1.00 0.00 N ATOM 136 CA ARG A 65 5.808 3.917 4.235 1.00 0.00 C ATOM 137 C ARG A 65 5.084 2.658 4.716 1.00 0.00 C ATOM 138 O ARG A 65 5.025 2.378 5.897 1.00 0.00 O ATOM 139 CB ARG A 65 6.553 4.556 5.408 1.00 0.00 C ATOM 140 CG ARG A 65 7.976 3.999 5.475 1.00 0.00 C ATOM 141 CD ARG A 65 8.810 4.589 4.336 1.00 0.00 C ATOM 142 NE ARG A 65 10.120 5.056 4.870 1.00 0.00 N ATOM 143 CZ ARG A 65 10.170 6.097 5.655 1.00 0.00 C ATOM 144 NH1 ARG A 65 9.073 6.731 5.968 1.00 0.00 N ATOM 145 NH2 ARG A 65 11.316 6.506 6.125 1.00 0.00 N ATOM 0 H ARG A 65 4.683 4.853 2.681 1.00 0.00 H new ATOM 0 HA ARG A 65 6.520 3.651 3.454 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.581 5.639 5.288 1.00 0.00 H new ATOM 0 HB3 ARG A 65 6.027 4.352 6.341 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.429 4.244 6.436 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.956 2.912 5.400 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.968 3.840 3.560 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.277 5.419 3.873 1.00 0.00 H new ATOM 0 HE ARG A 65 10.977 4.562 4.622 1.00 0.00 H new ATOM 0 HH11 ARG A 65 8.177 6.413 5.599 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.112 7.545 6.582 1.00 0.00 H new ATOM 0 HH21 ARG A 65 12.174 6.012 5.879 1.00 0.00 H new ATOM 0 HH22 ARG A 65 11.354 7.320 6.739 1.00 0.00 H new ATOM 159 N ALA A 66 4.535 1.894 3.812 1.00 0.00 N ATOM 160 CA ALA A 66 3.818 0.654 4.219 1.00 0.00 C ATOM 161 C ALA A 66 4.045 -0.434 3.168 1.00 0.00 C ATOM 162 O ALA A 66 4.204 -0.156 1.996 1.00 0.00 O ATOM 163 CB ALA A 66 2.320 0.945 4.335 1.00 0.00 C ATOM 0 H ALA A 66 4.552 2.076 2.808 1.00 0.00 H new ATOM 0 HA ALA A 66 4.198 0.315 5.183 1.00 0.00 H new ATOM 0 HB1 ALA A 66 1.795 0.037 4.633 1.00 0.00 H new ATOM 0 HB2 ALA A 66 2.157 1.721 5.083 1.00 0.00 H new ATOM 0 HB3 ALA A 66 1.940 1.284 3.372 1.00 0.00 H new ATOM 169 N GLY A 67 4.063 -1.673 3.577 1.00 0.00 N ATOM 170 CA GLY A 67 4.281 -2.777 2.600 1.00 0.00 C ATOM 171 C GLY A 67 3.290 -3.909 2.876 1.00 0.00 C ATOM 172 O GLY A 67 3.180 -4.394 3.983 1.00 0.00 O ATOM 0 H GLY A 67 3.936 -1.968 4.545 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.152 -2.407 1.583 1.00 0.00 H new ATOM 0 HA3 GLY A 67 5.303 -3.148 2.677 1.00 0.00 H new ATOM 176 N CYS A 68 2.568 -4.333 1.875 1.00 0.00 N ATOM 177 CA CYS A 68 1.586 -5.435 2.081 1.00 0.00 C ATOM 178 C CYS A 68 1.580 -6.347 0.850 1.00 0.00 C ATOM 179 O CYS A 68 1.465 -5.887 -0.269 1.00 0.00 O ATOM 180 CB CYS A 68 0.190 -4.840 2.283 1.00 0.00 C ATOM 181 SG CYS A 68 -0.863 -6.047 3.126 1.00 0.00 S ATOM 0 H CYS A 68 2.615 -3.965 0.925 1.00 0.00 H new ATOM 0 HA CYS A 68 1.865 -6.014 2.961 1.00 0.00 H new ATOM 0 HB2 CYS A 68 0.255 -3.924 2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -0.245 -4.571 1.321 1.00 0.00 H new ATOM 0 HG CYS A 68 -2.048 -5.542 3.300 1.00 0.00 H new ATOM 187 N PRO A 69 1.705 -7.633 1.056 1.00 0.00 N ATOM 188 CA PRO A 69 1.717 -8.628 -0.054 1.00 0.00 C ATOM 189 C PRO A 69 0.328 -8.838 -0.662 1.00 0.00 C ATOM 190 O PRO A 69 0.164 -9.566 -1.621 1.00 0.00 O ATOM 191 CB PRO A 69 2.206 -9.914 0.615 1.00 0.00 C ATOM 192 CG PRO A 69 1.846 -9.774 2.057 1.00 0.00 C ATOM 193 CD PRO A 69 1.849 -8.277 2.371 1.00 0.00 C ATOM 0 HA PRO A 69 2.346 -8.301 -0.882 1.00 0.00 H new ATOM 0 HB2 PRO A 69 1.731 -10.791 0.175 1.00 0.00 H new ATOM 0 HB3 PRO A 69 3.282 -10.038 0.489 1.00 0.00 H new ATOM 0 HG2 PRO A 69 0.866 -10.208 2.254 1.00 0.00 H new ATOM 0 HG3 PRO A 69 2.562 -10.302 2.687 1.00 0.00 H new ATOM 0 HD2 PRO A 69 1.030 -8.008 3.038 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.773 -7.975 2.863 1.00 0.00 H new ATOM 201 N SER A 70 -0.674 -8.205 -0.116 1.00 0.00 N ATOM 202 CA SER A 70 -2.046 -8.371 -0.670 1.00 0.00 C ATOM 203 C SER A 70 -2.406 -7.151 -1.517 1.00 0.00 C ATOM 204 O SER A 70 -2.137 -6.025 -1.148 1.00 0.00 O ATOM 205 CB SER A 70 -3.046 -8.506 0.479 1.00 0.00 C ATOM 206 OG SER A 70 -4.020 -7.475 0.376 1.00 0.00 O ATOM 0 H SER A 70 -0.602 -7.582 0.688 1.00 0.00 H new ATOM 0 HA SER A 70 -2.081 -9.266 -1.290 1.00 0.00 H new ATOM 0 HB2 SER A 70 -3.528 -9.483 0.444 1.00 0.00 H new ATOM 0 HB3 SER A 70 -2.529 -8.440 1.436 1.00 0.00 H new ATOM 0 HG SER A 70 -4.585 -7.636 -0.409 1.00 0.00 H new ATOM 212 N LEU A 71 -3.014 -7.365 -2.651 1.00 0.00 N ATOM 213 CA LEU A 71 -3.393 -6.218 -3.523 1.00 0.00 C ATOM 214 C LEU A 71 -4.729 -5.639 -3.052 1.00 0.00 C ATOM 215 O LEU A 71 -4.911 -4.440 -2.994 1.00 0.00 O ATOM 216 CB LEU A 71 -3.526 -6.699 -4.970 1.00 0.00 C ATOM 217 CG LEU A 71 -3.246 -5.536 -5.923 1.00 0.00 C ATOM 218 CD1 LEU A 71 -3.454 -5.996 -7.366 1.00 0.00 C ATOM 219 CD2 LEU A 71 -4.204 -4.383 -5.613 1.00 0.00 C ATOM 0 H LEU A 71 -3.265 -8.285 -3.012 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.623 -5.448 -3.466 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.827 -7.514 -5.159 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.528 -7.092 -5.143 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.217 -5.200 -5.794 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.254 -5.167 -8.045 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.773 -6.818 -7.588 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -4.483 -6.332 -7.496 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -4.006 -3.553 -6.291 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -5.233 -4.720 -5.742 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -4.057 -4.054 -4.584 1.00 0.00 H new ATOM 231 N ALA A 72 -5.665 -6.484 -2.716 1.00 0.00 N ATOM 232 CA ALA A 72 -6.988 -5.982 -2.249 1.00 0.00 C ATOM 233 C ALA A 72 -6.789 -5.049 -1.055 1.00 0.00 C ATOM 234 O ALA A 72 -7.195 -3.903 -1.075 1.00 0.00 O ATOM 235 CB ALA A 72 -7.864 -7.165 -1.830 1.00 0.00 C ATOM 0 H ALA A 72 -5.571 -7.499 -2.745 1.00 0.00 H new ATOM 0 HA ALA A 72 -7.474 -5.437 -3.058 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.832 -6.798 -1.488 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -8.008 -7.830 -2.681 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -7.377 -7.710 -1.022 1.00 0.00 H new ATOM 241 N SER A 73 -6.167 -5.527 -0.012 1.00 0.00 N ATOM 242 CA SER A 73 -5.942 -4.664 1.182 1.00 0.00 C ATOM 243 C SER A 73 -5.204 -3.392 0.759 1.00 0.00 C ATOM 244 O SER A 73 -5.539 -2.302 1.177 1.00 0.00 O ATOM 245 CB SER A 73 -5.103 -5.424 2.209 1.00 0.00 C ATOM 246 OG SER A 73 -5.358 -4.899 3.505 1.00 0.00 O ATOM 0 H SER A 73 -5.805 -6.478 0.065 1.00 0.00 H new ATOM 0 HA SER A 73 -6.902 -4.397 1.624 1.00 0.00 H new ATOM 0 HB2 SER A 73 -5.346 -6.486 2.180 1.00 0.00 H new ATOM 0 HB3 SER A 73 -4.044 -5.333 1.969 1.00 0.00 H new ATOM 0 HG SER A 73 -4.823 -5.385 4.166 1.00 0.00 H new ATOM 252 N MET A 74 -4.203 -3.523 -0.067 1.00 0.00 N ATOM 253 CA MET A 74 -3.447 -2.321 -0.516 1.00 0.00 C ATOM 254 C MET A 74 -4.336 -1.470 -1.426 1.00 0.00 C ATOM 255 O MET A 74 -4.279 -0.257 -1.406 1.00 0.00 O ATOM 256 CB MET A 74 -2.200 -2.761 -1.287 1.00 0.00 C ATOM 257 CG MET A 74 -1.728 -1.621 -2.192 1.00 0.00 C ATOM 258 SD MET A 74 -1.704 -0.076 -1.251 1.00 0.00 S ATOM 259 CE MET A 74 0.073 -0.048 -0.907 1.00 0.00 C ATOM 0 H MET A 74 -3.876 -4.410 -0.450 1.00 0.00 H new ATOM 0 HA MET A 74 -3.149 -1.734 0.353 1.00 0.00 H new ATOM 0 HB2 MET A 74 -1.408 -3.038 -0.591 1.00 0.00 H new ATOM 0 HB3 MET A 74 -2.422 -3.645 -1.885 1.00 0.00 H new ATOM 0 HG2 MET A 74 -0.733 -1.839 -2.580 1.00 0.00 H new ATOM 0 HG3 MET A 74 -2.392 -1.526 -3.051 1.00 0.00 H new ATOM 0 HE1 MET A 74 0.284 0.699 -0.142 1.00 0.00 H new ATOM 0 HE2 MET A 74 0.391 -1.029 -0.554 1.00 0.00 H new ATOM 0 HE3 MET A 74 0.616 0.203 -1.818 1.00 0.00 H new ATOM 269 N GLN A 75 -5.157 -2.097 -2.222 1.00 0.00 N ATOM 270 CA GLN A 75 -6.050 -1.323 -3.130 1.00 0.00 C ATOM 271 C GLN A 75 -6.988 -0.449 -2.298 1.00 0.00 C ATOM 272 O GLN A 75 -7.235 0.696 -2.620 1.00 0.00 O ATOM 273 CB GLN A 75 -6.875 -2.293 -3.981 1.00 0.00 C ATOM 274 CG GLN A 75 -8.180 -1.616 -4.405 1.00 0.00 C ATOM 275 CD GLN A 75 -8.881 -2.473 -5.459 1.00 0.00 C ATOM 276 OE1 GLN A 75 -8.274 -2.882 -6.429 1.00 0.00 O ATOM 277 NE2 GLN A 75 -10.144 -2.765 -5.310 1.00 0.00 N ATOM 0 H GLN A 75 -5.248 -3.111 -2.283 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.447 -0.690 -3.782 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -6.307 -2.595 -4.861 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -7.090 -3.199 -3.414 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -8.830 -1.481 -3.540 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -7.974 -0.624 -4.806 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -10.654 -2.422 -4.496 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -10.621 -3.336 -6.007 1.00 0.00 H new ATOM 286 N ALA A 76 -7.516 -0.981 -1.229 1.00 0.00 N ATOM 287 CA ALA A 76 -8.440 -0.182 -0.377 1.00 0.00 C ATOM 288 C ALA A 76 -7.685 1.010 0.216 1.00 0.00 C ATOM 289 O ALA A 76 -8.237 2.078 0.400 1.00 0.00 O ATOM 290 CB ALA A 76 -8.978 -1.059 0.755 1.00 0.00 C ATOM 0 H ALA A 76 -7.347 -1.935 -0.910 1.00 0.00 H new ATOM 0 HA ALA A 76 -9.271 0.179 -0.983 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -9.654 -0.474 1.378 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -9.516 -1.908 0.333 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -8.147 -1.421 1.361 1.00 0.00 H new ATOM 296 N HIS A 77 -6.425 0.839 0.513 1.00 0.00 N ATOM 297 CA HIS A 77 -5.636 1.964 1.086 1.00 0.00 C ATOM 298 C HIS A 77 -5.228 2.906 -0.045 1.00 0.00 C ATOM 299 O HIS A 77 -5.122 4.104 0.133 1.00 0.00 O ATOM 300 CB HIS A 77 -4.388 1.408 1.783 1.00 0.00 C ATOM 301 CG HIS A 77 -3.189 2.246 1.428 1.00 0.00 C ATOM 302 ND1 HIS A 77 -2.530 2.115 0.217 1.00 0.00 N ATOM 303 CD2 HIS A 77 -2.519 3.227 2.117 1.00 0.00 C ATOM 304 CE1 HIS A 77 -1.513 2.996 0.212 1.00 0.00 C ATOM 305 NE2 HIS A 77 -1.461 3.699 1.346 1.00 0.00 N ATOM 0 H HIS A 77 -5.909 -0.031 0.383 1.00 0.00 H new ATOM 0 HA HIS A 77 -6.235 2.509 1.815 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.534 1.406 2.863 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.222 0.374 1.481 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -2.772 1.469 -0.534 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.774 3.578 3.106 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -0.823 3.120 -0.609 1.00 0.00 H new ATOM 313 N MET A 78 -5.001 2.368 -1.209 1.00 0.00 N ATOM 314 CA MET A 78 -4.603 3.216 -2.364 1.00 0.00 C ATOM 315 C MET A 78 -5.622 4.343 -2.541 1.00 0.00 C ATOM 316 O MET A 78 -5.304 5.412 -3.022 1.00 0.00 O ATOM 317 CB MET A 78 -4.567 2.356 -3.628 1.00 0.00 C ATOM 318 CG MET A 78 -3.207 1.661 -3.743 1.00 0.00 C ATOM 319 SD MET A 78 -2.772 1.473 -5.490 1.00 0.00 S ATOM 320 CE MET A 78 -1.148 2.267 -5.406 1.00 0.00 C ATOM 0 H MET A 78 -5.075 1.371 -1.411 1.00 0.00 H new ATOM 0 HA MET A 78 -3.617 3.645 -2.185 1.00 0.00 H new ATOM 0 HB2 MET A 78 -5.364 1.613 -3.596 1.00 0.00 H new ATOM 0 HB3 MET A 78 -4.744 2.976 -4.506 1.00 0.00 H new ATOM 0 HG2 MET A 78 -2.444 2.244 -3.228 1.00 0.00 H new ATOM 0 HG3 MET A 78 -3.243 0.685 -3.259 1.00 0.00 H new ATOM 0 HE1 MET A 78 -0.689 2.262 -6.395 1.00 0.00 H new ATOM 0 HE2 MET A 78 -1.263 3.296 -5.064 1.00 0.00 H new ATOM 0 HE3 MET A 78 -0.512 1.722 -4.708 1.00 0.00 H new ATOM 330 N ARG A 79 -6.846 4.112 -2.154 1.00 0.00 N ATOM 331 CA ARG A 79 -7.885 5.169 -2.296 1.00 0.00 C ATOM 332 C ARG A 79 -7.519 6.357 -1.408 1.00 0.00 C ATOM 333 O ARG A 79 -7.992 7.459 -1.599 1.00 0.00 O ATOM 334 CB ARG A 79 -9.243 4.608 -1.867 1.00 0.00 C ATOM 335 CG ARG A 79 -10.327 5.667 -2.078 1.00 0.00 C ATOM 336 CD ARG A 79 -11.103 5.872 -0.776 1.00 0.00 C ATOM 337 NE ARG A 79 -11.905 7.125 -0.868 1.00 0.00 N ATOM 338 CZ ARG A 79 -12.266 7.750 0.219 1.00 0.00 C ATOM 339 NH1 ARG A 79 -11.929 7.274 1.387 1.00 0.00 N ATOM 340 NH2 ARG A 79 -12.964 8.850 0.138 1.00 0.00 N ATOM 0 H ARG A 79 -7.171 3.236 -1.745 1.00 0.00 H new ATOM 0 HA ARG A 79 -7.940 5.493 -3.335 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -9.477 3.714 -2.445 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -9.210 4.311 -0.819 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -9.875 6.607 -2.396 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -11.005 5.355 -2.872 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -11.758 5.021 -0.593 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -10.413 5.930 0.066 1.00 0.00 H new ATOM 0 HE ARG A 79 -12.172 7.494 -1.781 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -11.384 6.414 1.449 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -12.211 7.762 2.237 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -13.227 9.221 -0.775 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -13.246 9.339 0.988 1.00 0.00 H new ATOM 354 N GLY A 80 -6.675 6.139 -0.438 1.00 0.00 N ATOM 355 CA GLY A 80 -6.273 7.253 0.466 1.00 0.00 C ATOM 356 C GLY A 80 -4.958 7.860 -0.026 1.00 0.00 C ATOM 357 O GLY A 80 -4.410 8.756 0.584 1.00 0.00 O ATOM 0 H GLY A 80 -6.246 5.237 -0.232 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -7.052 8.016 0.489 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -6.157 6.885 1.485 1.00 0.00 H new ATOM 361 N HIS A 81 -4.447 7.379 -1.127 1.00 0.00 N ATOM 362 CA HIS A 81 -3.167 7.928 -1.656 1.00 0.00 C ATOM 363 C HIS A 81 -3.456 8.839 -2.852 1.00 0.00 C ATOM 364 O HIS A 81 -2.726 9.771 -3.125 1.00 0.00 O ATOM 365 CB HIS A 81 -2.263 6.777 -2.099 1.00 0.00 C ATOM 366 CG HIS A 81 -1.421 6.324 -0.938 1.00 0.00 C ATOM 367 ND1 HIS A 81 -1.682 6.726 0.363 1.00 0.00 N ATOM 368 CD2 HIS A 81 -0.321 5.508 -0.865 1.00 0.00 C ATOM 369 CE1 HIS A 81 -0.758 6.154 1.156 1.00 0.00 C ATOM 370 NE2 HIS A 81 0.096 5.400 0.459 1.00 0.00 N ATOM 0 H HIS A 81 -4.861 6.630 -1.682 1.00 0.00 H new ATOM 0 HA HIS A 81 -2.669 8.502 -0.875 1.00 0.00 H new ATOM 0 HB2 HIS A 81 -2.867 5.948 -2.469 1.00 0.00 H new ATOM 0 HB3 HIS A 81 -1.624 7.098 -2.922 1.00 0.00 H new ATOM 0 HD1 HIS A 81 -2.437 7.343 0.664 1.00 0.00 H new ATOM 0 HD2 HIS A 81 0.150 5.023 -1.707 1.00 0.00 H new ATOM 0 HE1 HIS A 81 -0.712 6.288 2.227 1.00 0.00 H new ATOM 378 N SER A 82 -4.515 8.578 -3.567 1.00 0.00 N ATOM 379 CA SER A 82 -4.849 9.429 -4.744 1.00 0.00 C ATOM 380 C SER A 82 -6.183 10.137 -4.500 1.00 0.00 C ATOM 381 O SER A 82 -6.351 11.233 -5.009 1.00 0.00 O ATOM 382 CB SER A 82 -4.960 8.552 -5.992 1.00 0.00 C ATOM 383 OG SER A 82 -5.791 7.434 -5.708 1.00 0.00 O ATOM 384 OXT SER A 82 -7.014 9.571 -3.810 1.00 0.00 O ATOM 0 H SER A 82 -5.164 7.812 -3.387 1.00 0.00 H new ATOM 0 HA SER A 82 -4.064 10.171 -4.889 1.00 0.00 H new ATOM 0 HB2 SER A 82 -5.375 9.128 -6.819 1.00 0.00 H new ATOM 0 HB3 SER A 82 -3.971 8.215 -6.303 1.00 0.00 H new ATOM 0 HG SER A 82 -5.865 6.871 -6.506 1.00 0.00 H new TER 390 SER A 82 HETATM 391 ZN ZN A 85 0.491 3.923 1.812 1.00 0.00 ZN