USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 170 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 Set 1.1: A 61 CYS SG : rot -107:sc= -0.999! USER MOD Set 1.2: A 64 CYS SG : rot 140:sc= -5.7! USER MOD Set 1.3: A 77 HIS : no HE2:sc= -8.15! C(o=-15!,f=-16!) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0.00155 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 MET CE :methyl 172:sc= 0 (180deg=-0.0336) USER MOD Single : A 75 GLN : amide:sc= -10.2! C(o=-10!,f=-17!) USER MOD Single : A 78 MET CE :methyl -143:sc= -0.15 (180deg=-0.721) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 57 9.414 -5.876 0.137 1.00 0.00 N ATOM 14 CA ALA A 57 8.112 -6.599 0.063 1.00 0.00 C ATOM 15 C ALA A 57 7.521 -6.445 -1.341 1.00 0.00 C ATOM 16 O ALA A 57 7.800 -5.489 -2.038 1.00 0.00 O ATOM 17 CB ALA A 57 7.144 -6.010 1.091 1.00 0.00 C ATOM 0 HA ALA A 57 8.271 -7.656 0.276 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.192 -6.538 1.038 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.564 -6.119 2.091 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.985 -4.953 0.878 1.00 0.00 H new ATOM 23 N PRO A 58 6.709 -7.382 -1.748 1.00 0.00 N ATOM 24 CA PRO A 58 6.061 -7.361 -3.090 1.00 0.00 C ATOM 25 C PRO A 58 5.512 -5.977 -3.449 1.00 0.00 C ATOM 26 O PRO A 58 5.875 -5.396 -4.452 1.00 0.00 O ATOM 27 CB PRO A 58 4.922 -8.370 -2.953 1.00 0.00 C ATOM 28 CG PRO A 58 5.365 -9.330 -1.898 1.00 0.00 C ATOM 29 CD PRO A 58 6.318 -8.570 -0.971 1.00 0.00 C ATOM 0 HA PRO A 58 6.766 -7.602 -3.886 1.00 0.00 H new ATOM 0 HB2 PRO A 58 3.992 -7.877 -2.669 1.00 0.00 H new ATOM 0 HB3 PRO A 58 4.736 -8.882 -3.897 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.510 -9.713 -1.341 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.865 -10.189 -2.344 1.00 0.00 H new ATOM 0 HD2 PRO A 58 5.828 -8.292 -0.038 1.00 0.00 H new ATOM 0 HD3 PRO A 58 7.185 -9.176 -0.707 1.00 0.00 H new ATOM 37 N TYR A 59 4.638 -5.447 -2.637 1.00 0.00 N ATOM 38 CA TYR A 59 4.066 -4.103 -2.932 1.00 0.00 C ATOM 39 C TYR A 59 4.522 -3.107 -1.865 1.00 0.00 C ATOM 40 O TYR A 59 3.942 -3.016 -0.800 1.00 0.00 O ATOM 41 CB TYR A 59 2.538 -4.188 -2.933 1.00 0.00 C ATOM 42 CG TYR A 59 2.025 -4.061 -4.347 1.00 0.00 C ATOM 43 CD1 TYR A 59 2.006 -2.809 -4.975 1.00 0.00 C ATOM 44 CD2 TYR A 59 1.570 -5.194 -5.031 1.00 0.00 C ATOM 45 CE1 TYR A 59 1.529 -2.691 -6.287 1.00 0.00 C ATOM 46 CE2 TYR A 59 1.094 -5.077 -6.343 1.00 0.00 C ATOM 47 CZ TYR A 59 1.074 -3.825 -6.970 1.00 0.00 C ATOM 48 OH TYR A 59 0.604 -3.709 -8.263 1.00 0.00 O ATOM 0 H TYR A 59 4.296 -5.887 -1.783 1.00 0.00 H new ATOM 0 HA TYR A 59 4.412 -3.768 -3.910 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.216 -5.136 -2.502 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.119 -3.397 -2.311 1.00 0.00 H new ATOM 0 HD1 TYR A 59 2.359 -1.935 -4.448 1.00 0.00 H new ATOM 0 HD2 TYR A 59 1.586 -6.159 -4.547 1.00 0.00 H new ATOM 0 HE1 TYR A 59 1.512 -1.726 -6.771 1.00 0.00 H new ATOM 0 HE2 TYR A 59 0.743 -5.951 -6.871 1.00 0.00 H new ATOM 0 HH TYR A 59 0.328 -4.590 -8.591 1.00 0.00 H new ATOM 58 N ARG A 60 5.554 -2.359 -2.140 1.00 0.00 N ATOM 59 CA ARG A 60 6.045 -1.369 -1.141 1.00 0.00 C ATOM 60 C ARG A 60 5.760 0.047 -1.647 1.00 0.00 C ATOM 61 O ARG A 60 6.560 0.641 -2.342 1.00 0.00 O ATOM 62 CB ARG A 60 7.552 -1.548 -0.944 1.00 0.00 C ATOM 63 CG ARG A 60 8.001 -0.779 0.300 1.00 0.00 C ATOM 64 CD ARG A 60 9.002 0.306 -0.102 1.00 0.00 C ATOM 65 NE ARG A 60 10.298 -0.329 -0.476 1.00 0.00 N ATOM 66 CZ ARG A 60 11.417 0.316 -0.293 1.00 0.00 C ATOM 67 NH1 ARG A 60 11.403 1.517 0.218 1.00 0.00 N ATOM 68 NH2 ARG A 60 12.551 -0.240 -0.620 1.00 0.00 N ATOM 0 H ARG A 60 6.079 -2.390 -3.014 1.00 0.00 H new ATOM 0 HA ARG A 60 5.534 -1.525 -0.191 1.00 0.00 H new ATOM 0 HB2 ARG A 60 7.792 -2.606 -0.836 1.00 0.00 H new ATOM 0 HB3 ARG A 60 8.089 -1.187 -1.821 1.00 0.00 H new ATOM 0 HG2 ARG A 60 7.139 -0.329 0.792 1.00 0.00 H new ATOM 0 HG3 ARG A 60 8.457 -1.461 1.017 1.00 0.00 H new ATOM 0 HD2 ARG A 60 8.612 0.883 -0.940 1.00 0.00 H new ATOM 0 HD3 ARG A 60 9.151 1.003 0.723 1.00 0.00 H new ATOM 0 HE ARG A 60 10.310 -1.268 -0.875 1.00 0.00 H new ATOM 0 HH11 ARG A 60 10.517 1.952 0.475 1.00 0.00 H new ATOM 0 HH12 ARG A 60 12.278 2.021 0.361 1.00 0.00 H new ATOM 0 HH21 ARG A 60 12.562 -1.179 -1.019 1.00 0.00 H new ATOM 0 HH22 ARG A 60 13.426 0.264 -0.477 1.00 0.00 H new ATOM 82 N CYS A 61 4.625 0.592 -1.304 1.00 0.00 N ATOM 83 CA CYS A 61 4.288 1.968 -1.768 1.00 0.00 C ATOM 84 C CYS A 61 4.909 2.996 -0.816 1.00 0.00 C ATOM 85 O CYS A 61 4.545 3.079 0.339 1.00 0.00 O ATOM 86 CB CYS A 61 2.768 2.142 -1.780 1.00 0.00 C ATOM 87 SG CYS A 61 2.358 3.880 -1.488 1.00 0.00 S ATOM 0 H CYS A 61 3.917 0.144 -0.723 1.00 0.00 H new ATOM 0 HA CYS A 61 4.682 2.119 -2.773 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.362 1.817 -2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.313 1.516 -1.012 1.00 0.00 H new ATOM 0 HG CYS A 61 1.888 4.019 -0.284 1.00 0.00 H new ATOM 92 N PRO A 62 5.839 3.777 -1.301 1.00 0.00 N ATOM 93 CA PRO A 62 6.522 4.820 -0.485 1.00 0.00 C ATOM 94 C PRO A 62 5.666 6.080 -0.322 1.00 0.00 C ATOM 95 O PRO A 62 5.663 6.711 0.717 1.00 0.00 O ATOM 96 CB PRO A 62 7.785 5.131 -1.286 1.00 0.00 C ATOM 97 CG PRO A 62 7.438 4.827 -2.707 1.00 0.00 C ATOM 98 CD PRO A 62 6.345 3.752 -2.683 1.00 0.00 C ATOM 0 HA PRO A 62 6.722 4.477 0.530 1.00 0.00 H new ATOM 0 HB2 PRO A 62 8.078 6.174 -1.168 1.00 0.00 H new ATOM 0 HB3 PRO A 62 8.624 4.523 -0.948 1.00 0.00 H new ATOM 0 HG2 PRO A 62 7.086 5.723 -3.218 1.00 0.00 H new ATOM 0 HG3 PRO A 62 8.314 4.474 -3.251 1.00 0.00 H new ATOM 0 HD2 PRO A 62 5.554 3.973 -3.400 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.746 2.772 -2.942 1.00 0.00 H new ATOM 106 N LEU A 63 4.942 6.452 -1.342 1.00 0.00 N ATOM 107 CA LEU A 63 4.088 7.669 -1.247 1.00 0.00 C ATOM 108 C LEU A 63 3.437 7.731 0.136 1.00 0.00 C ATOM 109 O LEU A 63 3.242 8.794 0.695 1.00 0.00 O ATOM 110 CB LEU A 63 2.999 7.615 -2.320 1.00 0.00 C ATOM 111 CG LEU A 63 3.595 8.002 -3.674 1.00 0.00 C ATOM 112 CD1 LEU A 63 2.874 7.240 -4.786 1.00 0.00 C ATOM 113 CD2 LEU A 63 3.423 9.507 -3.895 1.00 0.00 C ATOM 0 H LEU A 63 4.905 5.965 -2.238 1.00 0.00 H new ATOM 0 HA LEU A 63 4.704 8.555 -1.399 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.574 6.613 -2.371 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.186 8.293 -2.062 1.00 0.00 H new ATOM 0 HG LEU A 63 4.655 7.750 -3.689 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.299 7.516 -5.751 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.995 6.168 -4.630 1.00 0.00 H new ATOM 0 HD13 LEU A 63 1.814 7.492 -4.771 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.848 9.784 -4.860 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.362 9.758 -3.880 1.00 0.00 H new ATOM 0 HD23 LEU A 63 3.936 10.052 -3.103 1.00 0.00 H new ATOM 125 N CYS A 64 3.099 6.602 0.695 1.00 0.00 N ATOM 126 CA CYS A 64 2.460 6.598 2.042 1.00 0.00 C ATOM 127 C CYS A 64 3.336 5.813 3.019 1.00 0.00 C ATOM 128 O CYS A 64 3.252 5.987 4.219 1.00 0.00 O ATOM 129 CB CYS A 64 1.082 5.941 1.950 1.00 0.00 C ATOM 130 SG CYS A 64 1.257 4.257 1.311 1.00 0.00 S ATOM 0 H CYS A 64 3.237 5.682 0.278 1.00 0.00 H new ATOM 0 HA CYS A 64 2.350 7.623 2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 64 0.611 5.921 2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.433 6.524 1.297 1.00 0.00 H new ATOM 0 HG CYS A 64 0.450 3.464 1.951 1.00 0.00 H new ATOM 135 N ARG A 65 4.175 4.950 2.516 1.00 0.00 N ATOM 136 CA ARG A 65 5.055 4.154 3.418 1.00 0.00 C ATOM 137 C ARG A 65 4.298 2.919 3.908 1.00 0.00 C ATOM 138 O ARG A 65 3.747 2.905 4.991 1.00 0.00 O ATOM 139 CB ARG A 65 5.466 5.011 4.618 1.00 0.00 C ATOM 140 CG ARG A 65 6.844 4.569 5.115 1.00 0.00 C ATOM 141 CD ARG A 65 6.724 3.221 5.828 1.00 0.00 C ATOM 142 NE ARG A 65 6.922 2.120 4.843 1.00 0.00 N ATOM 143 CZ ARG A 65 7.357 0.956 5.245 1.00 0.00 C ATOM 144 NH1 ARG A 65 7.620 0.758 6.507 1.00 0.00 N ATOM 145 NH2 ARG A 65 7.530 -0.008 4.383 1.00 0.00 N ATOM 0 H ARG A 65 4.289 4.761 1.520 1.00 0.00 H new ATOM 0 HA ARG A 65 5.946 3.842 2.874 1.00 0.00 H new ATOM 0 HB2 ARG A 65 5.490 6.063 4.335 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.731 4.913 5.417 1.00 0.00 H new ATOM 0 HG2 ARG A 65 7.535 4.488 4.276 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.254 5.316 5.795 1.00 0.00 H new ATOM 0 HD2 ARG A 65 7.466 3.150 6.623 1.00 0.00 H new ATOM 0 HD3 ARG A 65 5.744 3.132 6.298 1.00 0.00 H new ATOM 0 HE ARG A 65 6.718 2.275 3.856 1.00 0.00 H new ATOM 0 HH11 ARG A 65 7.486 1.512 7.180 1.00 0.00 H new ATOM 0 HH12 ARG A 65 7.960 -0.151 6.821 1.00 0.00 H new ATOM 0 HH21 ARG A 65 7.326 0.148 3.396 1.00 0.00 H new ATOM 0 HH22 ARG A 65 7.870 -0.917 4.696 1.00 0.00 H new ATOM 159 N ALA A 66 4.265 1.880 3.118 1.00 0.00 N ATOM 160 CA ALA A 66 3.543 0.647 3.538 1.00 0.00 C ATOM 161 C ALA A 66 3.979 -0.524 2.654 1.00 0.00 C ATOM 162 O ALA A 66 4.304 -0.352 1.495 1.00 0.00 O ATOM 163 CB ALA A 66 2.036 0.863 3.391 1.00 0.00 C ATOM 0 H ALA A 66 4.707 1.833 2.200 1.00 0.00 H new ATOM 0 HA ALA A 66 3.778 0.425 4.579 1.00 0.00 H new ATOM 0 HB1 ALA A 66 1.507 -0.039 3.698 1.00 0.00 H new ATOM 0 HB2 ALA A 66 1.725 1.698 4.019 1.00 0.00 H new ATOM 0 HB3 ALA A 66 1.800 1.085 2.350 1.00 0.00 H new ATOM 169 N GLY A 67 3.989 -1.713 3.192 1.00 0.00 N ATOM 170 CA GLY A 67 4.405 -2.892 2.382 1.00 0.00 C ATOM 171 C GLY A 67 3.469 -4.068 2.672 1.00 0.00 C ATOM 172 O GLY A 67 3.456 -4.609 3.760 1.00 0.00 O ATOM 0 H GLY A 67 3.727 -1.918 4.156 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.378 -2.645 1.321 1.00 0.00 H new ATOM 0 HA3 GLY A 67 5.433 -3.165 2.619 1.00 0.00 H new ATOM 176 N CYS A 68 2.688 -4.468 1.707 1.00 0.00 N ATOM 177 CA CYS A 68 1.756 -5.610 1.929 1.00 0.00 C ATOM 178 C CYS A 68 1.799 -6.544 0.716 1.00 0.00 C ATOM 179 O CYS A 68 1.766 -6.103 -0.415 1.00 0.00 O ATOM 180 CB CYS A 68 0.333 -5.077 2.112 1.00 0.00 C ATOM 181 SG CYS A 68 -0.217 -5.394 3.806 1.00 0.00 S ATOM 0 H CYS A 68 2.654 -4.054 0.775 1.00 0.00 H new ATOM 0 HA CYS A 68 2.056 -6.158 2.822 1.00 0.00 H new ATOM 0 HB2 CYS A 68 0.304 -4.008 1.903 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -0.341 -5.558 1.403 1.00 0.00 H new ATOM 0 HG CYS A 68 -1.425 -4.939 3.962 1.00 0.00 H new ATOM 187 N PRO A 69 1.873 -7.827 0.953 1.00 0.00 N ATOM 188 CA PRO A 69 1.922 -8.844 -0.136 1.00 0.00 C ATOM 189 C PRO A 69 0.567 -9.021 -0.824 1.00 0.00 C ATOM 190 O PRO A 69 0.435 -9.767 -1.773 1.00 0.00 O ATOM 191 CB PRO A 69 2.328 -10.131 0.584 1.00 0.00 C ATOM 192 CG PRO A 69 1.881 -9.952 1.998 1.00 0.00 C ATOM 193 CD PRO A 69 1.918 -8.450 2.285 1.00 0.00 C ATOM 0 HA PRO A 69 2.611 -8.554 -0.929 1.00 0.00 H new ATOM 0 HB2 PRO A 69 1.855 -11.001 0.130 1.00 0.00 H new ATOM 0 HB3 PRO A 69 3.405 -10.289 0.529 1.00 0.00 H new ATOM 0 HG2 PRO A 69 0.875 -10.348 2.139 1.00 0.00 H new ATOM 0 HG3 PRO A 69 2.535 -10.493 2.682 1.00 0.00 H new ATOM 0 HD2 PRO A 69 1.072 -8.141 2.898 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.822 -8.170 2.825 1.00 0.00 H new ATOM 201 N SER A 70 -0.440 -8.336 -0.357 1.00 0.00 N ATOM 202 CA SER A 70 -1.780 -8.466 -0.990 1.00 0.00 C ATOM 203 C SER A 70 -2.122 -7.166 -1.720 1.00 0.00 C ATOM 204 O SER A 70 -1.896 -6.083 -1.220 1.00 0.00 O ATOM 205 CB SER A 70 -2.831 -8.738 0.087 1.00 0.00 C ATOM 206 OG SER A 70 -2.618 -7.858 1.183 1.00 0.00 O ATOM 0 H SER A 70 -0.392 -7.694 0.434 1.00 0.00 H new ATOM 0 HA SER A 70 -1.769 -9.293 -1.700 1.00 0.00 H new ATOM 0 HB2 SER A 70 -3.832 -8.594 -0.320 1.00 0.00 H new ATOM 0 HB3 SER A 70 -2.768 -9.774 0.420 1.00 0.00 H new ATOM 0 HG SER A 70 -3.291 -8.028 1.875 1.00 0.00 H new ATOM 212 N LEU A 71 -2.667 -7.268 -2.900 1.00 0.00 N ATOM 213 CA LEU A 71 -3.026 -6.041 -3.664 1.00 0.00 C ATOM 214 C LEU A 71 -4.381 -5.519 -3.180 1.00 0.00 C ATOM 215 O LEU A 71 -4.583 -4.329 -3.036 1.00 0.00 O ATOM 216 CB LEU A 71 -3.110 -6.374 -5.154 1.00 0.00 C ATOM 217 CG LEU A 71 -3.175 -5.080 -5.966 1.00 0.00 C ATOM 218 CD1 LEU A 71 -2.913 -5.387 -7.441 1.00 0.00 C ATOM 219 CD2 LEU A 71 -4.563 -4.452 -5.818 1.00 0.00 C ATOM 0 H LEU A 71 -2.879 -8.149 -3.369 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.264 -5.278 -3.506 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.242 -6.961 -5.455 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.992 -6.984 -5.352 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.419 -4.386 -5.599 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.960 -4.464 -8.019 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -1.925 -5.834 -7.550 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.668 -6.083 -7.807 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -4.609 -3.530 -6.397 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -5.318 -5.148 -6.184 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -4.752 -4.231 -4.768 1.00 0.00 H new ATOM 231 N ALA A 72 -5.310 -6.399 -2.927 1.00 0.00 N ATOM 232 CA ALA A 72 -6.650 -5.952 -2.452 1.00 0.00 C ATOM 233 C ALA A 72 -6.482 -5.057 -1.223 1.00 0.00 C ATOM 234 O ALA A 72 -7.069 -3.997 -1.131 1.00 0.00 O ATOM 235 CB ALA A 72 -7.493 -7.174 -2.082 1.00 0.00 C ATOM 0 H ALA A 72 -5.199 -7.408 -3.029 1.00 0.00 H new ATOM 0 HA ALA A 72 -7.149 -5.393 -3.243 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.473 -6.848 -1.734 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -7.612 -7.812 -2.957 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -6.995 -7.733 -1.290 1.00 0.00 H new ATOM 241 N SER A 73 -5.685 -5.473 -0.277 1.00 0.00 N ATOM 242 CA SER A 73 -5.481 -4.644 0.943 1.00 0.00 C ATOM 243 C SER A 73 -4.748 -3.355 0.566 1.00 0.00 C ATOM 244 O SER A 73 -4.978 -2.308 1.139 1.00 0.00 O ATOM 245 CB SER A 73 -4.645 -5.426 1.957 1.00 0.00 C ATOM 246 OG SER A 73 -4.745 -4.801 3.229 1.00 0.00 O ATOM 0 H SER A 73 -5.167 -6.351 -0.297 1.00 0.00 H new ATOM 0 HA SER A 73 -6.448 -4.398 1.381 1.00 0.00 H new ATOM 0 HB2 SER A 73 -4.995 -6.457 2.017 1.00 0.00 H new ATOM 0 HB3 SER A 73 -3.604 -5.461 1.637 1.00 0.00 H new ATOM 0 HG SER A 73 -4.211 -5.301 3.882 1.00 0.00 H new ATOM 252 N MET A 74 -3.867 -3.421 -0.395 1.00 0.00 N ATOM 253 CA MET A 74 -3.122 -2.199 -0.809 1.00 0.00 C ATOM 254 C MET A 74 -4.074 -1.240 -1.526 1.00 0.00 C ATOM 255 O MET A 74 -4.002 -0.039 -1.360 1.00 0.00 O ATOM 256 CB MET A 74 -1.984 -2.591 -1.753 1.00 0.00 C ATOM 257 CG MET A 74 -1.190 -1.342 -2.142 1.00 0.00 C ATOM 258 SD MET A 74 -2.100 -0.418 -3.404 1.00 0.00 S ATOM 259 CE MET A 74 -1.308 -1.166 -4.848 1.00 0.00 C ATOM 0 H MET A 74 -3.631 -4.269 -0.911 1.00 0.00 H new ATOM 0 HA MET A 74 -2.709 -1.709 0.073 1.00 0.00 H new ATOM 0 HB2 MET A 74 -1.329 -3.315 -1.269 1.00 0.00 H new ATOM 0 HB3 MET A 74 -2.386 -3.071 -2.645 1.00 0.00 H new ATOM 0 HG2 MET A 74 -1.025 -0.715 -1.266 1.00 0.00 H new ATOM 0 HG3 MET A 74 -0.208 -1.626 -2.521 1.00 0.00 H new ATOM 0 HE1 MET A 74 -1.821 -0.841 -5.753 1.00 0.00 H new ATOM 0 HE2 MET A 74 -0.264 -0.856 -4.892 1.00 0.00 H new ATOM 0 HE3 MET A 74 -1.361 -2.252 -4.770 1.00 0.00 H new ATOM 269 N GLN A 75 -4.968 -1.762 -2.322 1.00 0.00 N ATOM 270 CA GLN A 75 -5.923 -0.879 -3.048 1.00 0.00 C ATOM 271 C GLN A 75 -6.680 -0.011 -2.041 1.00 0.00 C ATOM 272 O GLN A 75 -6.986 1.135 -2.300 1.00 0.00 O ATOM 273 CB GLN A 75 -6.918 -1.738 -3.832 1.00 0.00 C ATOM 274 CG GLN A 75 -8.097 -0.874 -4.282 1.00 0.00 C ATOM 275 CD GLN A 75 -9.313 -1.171 -3.402 1.00 0.00 C ATOM 276 OE1 GLN A 75 -9.306 -0.887 -2.220 1.00 0.00 O ATOM 277 NE2 GLN A 75 -10.365 -1.734 -3.932 1.00 0.00 N ATOM 0 H GLN A 75 -5.078 -2.760 -2.500 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.374 -0.239 -3.739 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -6.427 -2.182 -4.698 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -7.273 -2.560 -3.211 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -7.835 0.182 -4.214 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -8.333 -1.077 -5.327 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -10.371 -1.972 -4.924 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -11.181 -1.936 -3.354 1.00 0.00 H new ATOM 286 N ALA A 76 -6.986 -0.550 -0.892 1.00 0.00 N ATOM 287 CA ALA A 76 -7.723 0.244 0.132 1.00 0.00 C ATOM 288 C ALA A 76 -6.906 1.484 0.499 1.00 0.00 C ATOM 289 O ALA A 76 -7.446 2.505 0.876 1.00 0.00 O ATOM 290 CB ALA A 76 -7.939 -0.612 1.381 1.00 0.00 C ATOM 0 H ALA A 76 -6.757 -1.506 -0.618 1.00 0.00 H new ATOM 0 HA ALA A 76 -8.689 0.550 -0.270 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -8.478 -0.032 2.131 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -8.520 -1.497 1.120 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -6.973 -0.918 1.784 1.00 0.00 H new ATOM 296 N HIS A 77 -5.609 1.406 0.387 1.00 0.00 N ATOM 297 CA HIS A 77 -4.759 2.582 0.722 1.00 0.00 C ATOM 298 C HIS A 77 -4.789 3.561 -0.448 1.00 0.00 C ATOM 299 O HIS A 77 -4.636 4.756 -0.282 1.00 0.00 O ATOM 300 CB HIS A 77 -3.320 2.118 0.973 1.00 0.00 C ATOM 301 CG HIS A 77 -2.358 3.167 0.485 1.00 0.00 C ATOM 302 ND1 HIS A 77 -1.612 3.004 -0.672 1.00 0.00 N ATOM 303 CD2 HIS A 77 -2.012 4.398 0.984 1.00 0.00 C ATOM 304 CE1 HIS A 77 -0.862 4.110 -0.829 1.00 0.00 C ATOM 305 NE2 HIS A 77 -1.066 4.992 0.153 1.00 0.00 N ATOM 0 H HIS A 77 -5.101 0.578 0.078 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.137 3.071 1.620 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -3.166 1.936 2.037 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -3.137 1.175 0.459 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -1.629 2.194 -1.291 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.413 4.839 1.885 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -0.178 4.266 -1.650 1.00 0.00 H new ATOM 313 N MET A 78 -4.986 3.059 -1.634 1.00 0.00 N ATOM 314 CA MET A 78 -5.030 3.943 -2.828 1.00 0.00 C ATOM 315 C MET A 78 -6.347 4.720 -2.836 1.00 0.00 C ATOM 316 O MET A 78 -6.396 5.876 -3.207 1.00 0.00 O ATOM 317 CB MET A 78 -4.934 3.084 -4.087 1.00 0.00 C ATOM 318 CG MET A 78 -3.463 2.802 -4.401 1.00 0.00 C ATOM 319 SD MET A 78 -2.903 3.907 -5.719 1.00 0.00 S ATOM 320 CE MET A 78 -3.829 3.137 -7.070 1.00 0.00 C ATOM 0 H MET A 78 -5.119 2.066 -1.828 1.00 0.00 H new ATOM 0 HA MET A 78 -4.197 4.646 -2.800 1.00 0.00 H new ATOM 0 HB2 MET A 78 -5.472 2.147 -3.943 1.00 0.00 H new ATOM 0 HB3 MET A 78 -5.404 3.596 -4.926 1.00 0.00 H new ATOM 0 HG2 MET A 78 -2.855 2.947 -3.508 1.00 0.00 H new ATOM 0 HG3 MET A 78 -3.338 1.763 -4.706 1.00 0.00 H new ATOM 0 HE1 MET A 78 -3.228 3.155 -7.979 1.00 0.00 H new ATOM 0 HE2 MET A 78 -4.062 2.105 -6.809 1.00 0.00 H new ATOM 0 HE3 MET A 78 -4.755 3.687 -7.236 1.00 0.00 H new ATOM 330 N ARG A 79 -7.416 4.094 -2.428 1.00 0.00 N ATOM 331 CA ARG A 79 -8.730 4.794 -2.409 1.00 0.00 C ATOM 332 C ARG A 79 -8.698 5.899 -1.353 1.00 0.00 C ATOM 333 O ARG A 79 -9.581 6.731 -1.280 1.00 0.00 O ATOM 334 CB ARG A 79 -9.836 3.793 -2.069 1.00 0.00 C ATOM 335 CG ARG A 79 -10.722 3.574 -3.296 1.00 0.00 C ATOM 336 CD ARG A 79 -9.877 3.014 -4.440 1.00 0.00 C ATOM 337 NE ARG A 79 -10.708 2.093 -5.267 1.00 0.00 N ATOM 338 CZ ARG A 79 -11.198 1.006 -4.739 1.00 0.00 C ATOM 339 NH1 ARG A 79 -10.959 0.723 -3.487 1.00 0.00 N ATOM 340 NH2 ARG A 79 -11.926 0.201 -5.461 1.00 0.00 N ATOM 0 H ARG A 79 -7.436 3.126 -2.106 1.00 0.00 H new ATOM 0 HA ARG A 79 -8.926 5.231 -3.388 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -9.399 2.847 -1.750 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -10.434 4.165 -1.237 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -11.531 2.884 -3.055 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -11.184 4.514 -3.597 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -9.495 3.828 -5.056 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -9.013 2.482 -4.042 1.00 0.00 H new ATOM 0 HE ARG A 79 -10.893 2.313 -6.246 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -10.389 1.352 -2.922 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -11.342 -0.127 -3.074 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -12.113 0.421 -6.439 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -12.309 -0.649 -5.048 1.00 0.00 H new