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 -106:sc= 0.205 USER MOD Set 1.2: A 64 CYS SG : rot -128:sc= 2.09 USER MOD Set 1.3: A 77 HIS : no HE2:sc= -0.319! C(o=2!,f=-8.7!) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 24:sc= 0.216 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 MET CE :methyl -156:sc= -0.515 (180deg=-1.63!) USER MOD Single : A 75 GLN : amide:sc= -0.0037 K(o=-0.0037,f=-1.5!) USER MOD Single : A 78 MET CE :methyl 175:sc= 0 (180deg=-0.0124) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 57 9.370 -5.231 -1.174 1.00 0.00 N ATOM 14 CA ALA A 57 8.168 -6.107 -1.100 1.00 0.00 C ATOM 15 C ALA A 57 7.304 -5.894 -2.345 1.00 0.00 C ATOM 16 O ALA A 57 7.439 -4.907 -3.041 1.00 0.00 O ATOM 17 CB ALA A 57 7.359 -5.758 0.151 1.00 0.00 C ATOM 0 HA ALA A 57 8.480 -7.150 -1.050 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.479 -6.399 0.206 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.975 -5.911 1.037 1.00 0.00 H new ATOM 0 HB3 ALA A 57 7.046 -4.715 0.103 1.00 0.00 H new ATOM 23 N PRO A 58 6.422 -6.816 -2.619 1.00 0.00 N ATOM 24 CA PRO A 58 5.514 -6.737 -3.798 1.00 0.00 C ATOM 25 C PRO A 58 4.873 -5.354 -3.943 1.00 0.00 C ATOM 26 O PRO A 58 4.919 -4.745 -4.994 1.00 0.00 O ATOM 27 CB PRO A 58 4.446 -7.790 -3.505 1.00 0.00 C ATOM 28 CG PRO A 58 5.101 -8.784 -2.602 1.00 0.00 C ATOM 29 CD PRO A 58 6.194 -8.038 -1.832 1.00 0.00 C ATOM 0 HA PRO A 58 6.049 -6.907 -4.733 1.00 0.00 H new ATOM 0 HB2 PRO A 58 3.574 -7.342 -3.028 1.00 0.00 H new ATOM 0 HB3 PRO A 58 4.099 -8.263 -4.424 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.374 -9.219 -1.916 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.527 -9.606 -3.178 1.00 0.00 H new ATOM 0 HD2 PRO A 58 5.876 -7.804 -0.816 1.00 0.00 H new ATOM 0 HD3 PRO A 58 7.102 -8.635 -1.752 1.00 0.00 H new ATOM 37 N TYR A 59 4.277 -4.853 -2.896 1.00 0.00 N ATOM 38 CA TYR A 59 3.634 -3.512 -2.974 1.00 0.00 C ATOM 39 C TYR A 59 4.161 -2.625 -1.844 1.00 0.00 C ATOM 40 O TYR A 59 3.553 -2.510 -0.799 1.00 0.00 O ATOM 41 CB TYR A 59 2.118 -3.664 -2.837 1.00 0.00 C ATOM 42 CG TYR A 59 1.552 -4.250 -4.109 1.00 0.00 C ATOM 43 CD1 TYR A 59 1.464 -3.461 -5.263 1.00 0.00 C ATOM 44 CD2 TYR A 59 1.117 -5.580 -4.135 1.00 0.00 C ATOM 45 CE1 TYR A 59 0.940 -4.003 -6.443 1.00 0.00 C ATOM 46 CE2 TYR A 59 0.594 -6.122 -5.315 1.00 0.00 C ATOM 47 CZ TYR A 59 0.505 -5.334 -6.468 1.00 0.00 C ATOM 48 OH TYR A 59 -0.012 -5.868 -7.631 1.00 0.00 O ATOM 0 H TYR A 59 4.208 -5.315 -1.989 1.00 0.00 H new ATOM 0 HA TYR A 59 3.868 -3.054 -3.935 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.882 -4.309 -1.991 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.662 -2.695 -2.636 1.00 0.00 H new ATOM 0 HD1 TYR A 59 1.800 -2.435 -5.243 1.00 0.00 H new ATOM 0 HD2 TYR A 59 1.185 -6.188 -3.245 1.00 0.00 H new ATOM 0 HE1 TYR A 59 0.871 -3.395 -7.333 1.00 0.00 H new ATOM 0 HE2 TYR A 59 0.259 -7.149 -5.336 1.00 0.00 H new ATOM 0 HH TYR A 59 -0.265 -6.802 -7.478 1.00 0.00 H new ATOM 58 N ARG A 60 5.288 -1.999 -2.046 1.00 0.00 N ATOM 59 CA ARG A 60 5.852 -1.120 -0.982 1.00 0.00 C ATOM 60 C ARG A 60 5.545 0.342 -1.315 1.00 0.00 C ATOM 61 O ARG A 60 6.281 0.994 -2.028 1.00 0.00 O ATOM 62 CB ARG A 60 7.367 -1.320 -0.906 1.00 0.00 C ATOM 63 CG ARG A 60 7.937 -0.483 0.242 1.00 0.00 C ATOM 64 CD ARG A 60 7.449 -1.049 1.576 1.00 0.00 C ATOM 65 NE ARG A 60 8.485 -0.813 2.622 1.00 0.00 N ATOM 66 CZ ARG A 60 8.273 -1.203 3.850 1.00 0.00 C ATOM 67 NH1 ARG A 60 7.155 -1.798 4.162 1.00 0.00 N ATOM 68 NH2 ARG A 60 9.179 -0.995 4.765 1.00 0.00 N ATOM 0 H ARG A 60 5.842 -2.058 -2.900 1.00 0.00 H new ATOM 0 HA ARG A 60 5.404 -1.376 -0.022 1.00 0.00 H new ATOM 0 HB2 ARG A 60 7.598 -2.374 -0.751 1.00 0.00 H new ATOM 0 HB3 ARG A 60 7.831 -1.028 -1.848 1.00 0.00 H new ATOM 0 HG2 ARG A 60 9.026 -0.493 0.207 1.00 0.00 H new ATOM 0 HG3 ARG A 60 7.624 0.556 0.139 1.00 0.00 H new ATOM 0 HD2 ARG A 60 6.511 -0.574 1.864 1.00 0.00 H new ATOM 0 HD3 ARG A 60 7.250 -2.116 1.480 1.00 0.00 H new ATOM 0 HE ARG A 60 9.359 -0.347 2.378 1.00 0.00 H new ATOM 0 HH11 ARG A 60 6.446 -1.959 3.447 1.00 0.00 H new ATOM 0 HH12 ARG A 60 6.990 -2.103 5.121 1.00 0.00 H new ATOM 0 HH21 ARG A 60 10.052 -0.528 4.521 1.00 0.00 H new ATOM 0 HH22 ARG A 60 9.014 -1.299 5.724 1.00 0.00 H new ATOM 82 N CYS A 61 4.461 0.861 -0.807 1.00 0.00 N ATOM 83 CA CYS A 61 4.107 2.279 -1.097 1.00 0.00 C ATOM 84 C CYS A 61 4.845 3.202 -0.123 1.00 0.00 C ATOM 85 O CYS A 61 4.656 3.127 1.075 1.00 0.00 O ATOM 86 CB CYS A 61 2.598 2.469 -0.933 1.00 0.00 C ATOM 87 SG CYS A 61 2.203 4.235 -0.974 1.00 0.00 S ATOM 0 H CYS A 61 3.805 0.364 -0.204 1.00 0.00 H new ATOM 0 HA CYS A 61 4.398 2.524 -2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.067 1.948 -1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.266 2.033 0.009 1.00 0.00 H new ATOM 0 HG CYS A 61 1.918 4.644 0.227 1.00 0.00 H new ATOM 92 N PRO A 62 5.679 4.071 -0.633 1.00 0.00 N ATOM 93 CA PRO A 62 6.457 5.027 0.203 1.00 0.00 C ATOM 94 C PRO A 62 5.605 6.214 0.666 1.00 0.00 C ATOM 95 O PRO A 62 5.771 6.722 1.756 1.00 0.00 O ATOM 96 CB PRO A 62 7.567 5.500 -0.734 1.00 0.00 C ATOM 97 CG PRO A 62 7.004 5.369 -2.111 1.00 0.00 C ATOM 98 CD PRO A 62 5.974 4.237 -2.066 1.00 0.00 C ATOM 0 HA PRO A 62 6.826 4.563 1.118 1.00 0.00 H new ATOM 0 HB2 PRO A 62 7.849 6.531 -0.521 1.00 0.00 H new ATOM 0 HB3 PRO A 62 8.465 4.894 -0.617 1.00 0.00 H new ATOM 0 HG2 PRO A 62 6.538 6.302 -2.428 1.00 0.00 H new ATOM 0 HG3 PRO A 62 7.792 5.146 -2.830 1.00 0.00 H new ATOM 0 HD2 PRO A 62 5.077 4.493 -2.630 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.372 3.319 -2.499 1.00 0.00 H new ATOM 106 N LEU A 63 4.695 6.658 -0.158 1.00 0.00 N ATOM 107 CA LEU A 63 3.832 7.809 0.231 1.00 0.00 C ATOM 108 C LEU A 63 3.421 7.668 1.697 1.00 0.00 C ATOM 109 O LEU A 63 3.248 8.644 2.399 1.00 0.00 O ATOM 110 CB LEU A 63 2.581 7.827 -0.652 1.00 0.00 C ATOM 111 CG LEU A 63 2.714 8.932 -1.703 1.00 0.00 C ATOM 112 CD1 LEU A 63 1.654 8.734 -2.787 1.00 0.00 C ATOM 113 CD2 LEU A 63 2.514 10.296 -1.038 1.00 0.00 C ATOM 0 H LEU A 63 4.512 6.273 -1.085 1.00 0.00 H new ATOM 0 HA LEU A 63 4.385 8.739 0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.453 6.860 -1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.694 7.996 -0.041 1.00 0.00 H new ATOM 0 HG LEU A 63 3.706 8.889 -2.152 1.00 0.00 H new ATOM 0 HD11 LEU A 63 1.748 9.520 -3.536 1.00 0.00 H new ATOM 0 HD12 LEU A 63 1.795 7.763 -3.261 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.662 8.777 -2.338 1.00 0.00 H new ATOM 0 HD21 LEU A 63 2.609 11.083 -1.786 1.00 0.00 H new ATOM 0 HD22 LEU A 63 1.522 10.340 -0.589 1.00 0.00 H new ATOM 0 HD23 LEU A 63 3.269 10.438 -0.265 1.00 0.00 H new ATOM 125 N CYS A 64 3.261 6.460 2.166 1.00 0.00 N ATOM 126 CA CYS A 64 2.860 6.260 3.587 1.00 0.00 C ATOM 127 C CYS A 64 3.954 5.481 4.320 1.00 0.00 C ATOM 128 O CYS A 64 4.094 5.573 5.522 1.00 0.00 O ATOM 129 CB CYS A 64 1.548 5.474 3.641 1.00 0.00 C ATOM 130 SG CYS A 64 1.559 4.193 2.363 1.00 0.00 S ATOM 0 H CYS A 64 3.391 5.604 1.627 1.00 0.00 H new ATOM 0 HA CYS A 64 2.722 7.229 4.066 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.424 5.021 4.624 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.703 6.146 3.490 1.00 0.00 H new ATOM 0 HG CYS A 64 0.478 4.286 1.646 1.00 0.00 H new ATOM 135 N ARG A 65 4.727 4.712 3.603 1.00 0.00 N ATOM 136 CA ARG A 65 5.811 3.925 4.257 1.00 0.00 C ATOM 137 C ARG A 65 5.240 2.598 4.761 1.00 0.00 C ATOM 138 O ARG A 65 5.188 2.344 5.947 1.00 0.00 O ATOM 139 CB ARG A 65 6.380 4.720 5.435 1.00 0.00 C ATOM 140 CG ARG A 65 7.866 4.394 5.607 1.00 0.00 C ATOM 141 CD ARG A 65 8.020 3.008 6.237 1.00 0.00 C ATOM 142 NE ARG A 65 9.235 2.988 7.100 1.00 0.00 N ATOM 143 CZ ARG A 65 9.218 3.576 8.265 1.00 0.00 C ATOM 144 NH1 ARG A 65 8.138 4.183 8.674 1.00 0.00 N ATOM 145 NH2 ARG A 65 10.282 3.558 9.020 1.00 0.00 N ATOM 0 H ARG A 65 4.655 4.595 2.592 1.00 0.00 H new ATOM 0 HA ARG A 65 6.606 3.729 3.537 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.250 5.788 5.262 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.836 4.476 6.348 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.369 4.423 4.640 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.343 5.145 6.237 1.00 0.00 H new ATOM 0 HD2 ARG A 65 7.137 2.765 6.828 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.101 2.250 5.458 1.00 0.00 H new ATOM 0 HE ARG A 65 10.080 2.515 6.780 1.00 0.00 H new ATOM 0 HH11 ARG A 65 7.307 4.198 8.083 1.00 0.00 H new ATOM 0 HH12 ARG A 65 8.125 4.642 9.585 1.00 0.00 H new ATOM 0 HH21 ARG A 65 11.127 3.084 8.700 1.00 0.00 H new ATOM 0 HH22 ARG A 65 10.269 4.017 9.931 1.00 0.00 H new ATOM 159 N ALA A 66 4.808 1.753 3.866 1.00 0.00 N ATOM 160 CA ALA A 66 4.238 0.444 4.290 1.00 0.00 C ATOM 161 C ALA A 66 4.276 -0.535 3.116 1.00 0.00 C ATOM 162 O ALA A 66 4.361 -0.139 1.969 1.00 0.00 O ATOM 163 CB ALA A 66 2.790 0.645 4.741 1.00 0.00 C ATOM 0 H ALA A 66 4.825 1.913 2.859 1.00 0.00 H new ATOM 0 HA ALA A 66 4.825 0.041 5.115 1.00 0.00 H new ATOM 0 HB1 ALA A 66 2.370 -0.311 5.052 1.00 0.00 H new ATOM 0 HB2 ALA A 66 2.763 1.343 5.578 1.00 0.00 H new ATOM 0 HB3 ALA A 66 2.204 1.047 3.915 1.00 0.00 H new ATOM 169 N GLY A 67 4.215 -1.810 3.390 1.00 0.00 N ATOM 170 CA GLY A 67 4.249 -2.811 2.287 1.00 0.00 C ATOM 171 C GLY A 67 3.258 -3.936 2.586 1.00 0.00 C ATOM 172 O GLY A 67 3.136 -4.389 3.707 1.00 0.00 O ATOM 0 H GLY A 67 4.143 -2.201 4.329 1.00 0.00 H new ATOM 0 HA2 GLY A 67 3.997 -2.333 1.340 1.00 0.00 H new ATOM 0 HA3 GLY A 67 5.255 -3.217 2.182 1.00 0.00 H new ATOM 176 N CYS A 68 2.547 -4.393 1.590 1.00 0.00 N ATOM 177 CA CYS A 68 1.564 -5.490 1.817 1.00 0.00 C ATOM 178 C CYS A 68 1.558 -6.427 0.604 1.00 0.00 C ATOM 179 O CYS A 68 1.454 -5.987 -0.523 1.00 0.00 O ATOM 180 CB CYS A 68 0.170 -4.891 2.007 1.00 0.00 C ATOM 181 SG CYS A 68 -0.073 -4.465 3.750 1.00 0.00 S ATOM 0 H CYS A 68 2.605 -4.054 0.630 1.00 0.00 H new ATOM 0 HA CYS A 68 1.843 -6.052 2.709 1.00 0.00 H new ATOM 0 HB2 CYS A 68 0.057 -4.003 1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -0.590 -5.603 1.687 1.00 0.00 H new ATOM 0 HG CYS A 68 1.082 -4.274 4.315 1.00 0.00 H new ATOM 187 N PRO A 69 1.668 -7.707 0.837 1.00 0.00 N ATOM 188 CA PRO A 69 1.676 -8.725 -0.253 1.00 0.00 C ATOM 189 C PRO A 69 0.290 -8.921 -0.873 1.00 0.00 C ATOM 190 O PRO A 69 0.125 -9.652 -1.829 1.00 0.00 O ATOM 191 CB PRO A 69 2.135 -10.006 0.444 1.00 0.00 C ATOM 192 CG PRO A 69 1.768 -9.831 1.880 1.00 0.00 C ATOM 193 CD PRO A 69 1.798 -8.328 2.165 1.00 0.00 C ATOM 0 HA PRO A 69 2.321 -8.426 -1.079 1.00 0.00 H new ATOM 0 HB2 PRO A 69 1.646 -10.882 0.018 1.00 0.00 H new ATOM 0 HB3 PRO A 69 3.209 -10.153 0.328 1.00 0.00 H new ATOM 0 HG2 PRO A 69 0.778 -10.242 2.079 1.00 0.00 H new ATOM 0 HG3 PRO A 69 2.469 -10.361 2.525 1.00 0.00 H new ATOM 0 HD2 PRO A 69 0.983 -8.031 2.825 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.727 -8.034 2.653 1.00 0.00 H new ATOM 201 N SER A 70 -0.706 -8.270 -0.340 1.00 0.00 N ATOM 202 CA SER A 70 -2.074 -8.420 -0.906 1.00 0.00 C ATOM 203 C SER A 70 -2.473 -7.129 -1.620 1.00 0.00 C ATOM 204 O SER A 70 -2.236 -6.040 -1.134 1.00 0.00 O ATOM 205 CB SER A 70 -3.064 -8.705 0.224 1.00 0.00 C ATOM 206 OG SER A 70 -4.145 -9.479 -0.284 1.00 0.00 O ATOM 0 H SER A 70 -0.632 -7.642 0.461 1.00 0.00 H new ATOM 0 HA SER A 70 -2.086 -9.247 -1.616 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.567 -9.240 1.033 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.436 -7.770 0.642 1.00 0.00 H new ATOM 0 HG SER A 70 -4.781 -9.665 0.438 1.00 0.00 H new ATOM 212 N LEU A 71 -3.075 -7.240 -2.770 1.00 0.00 N ATOM 213 CA LEU A 71 -3.489 -6.019 -3.516 1.00 0.00 C ATOM 214 C LEU A 71 -4.829 -5.519 -2.972 1.00 0.00 C ATOM 215 O LEU A 71 -5.067 -4.332 -2.876 1.00 0.00 O ATOM 216 CB LEU A 71 -3.635 -6.353 -5.002 1.00 0.00 C ATOM 217 CG LEU A 71 -3.434 -5.084 -5.833 1.00 0.00 C ATOM 218 CD1 LEU A 71 -3.471 -5.438 -7.321 1.00 0.00 C ATOM 219 CD2 LEU A 71 -4.553 -4.089 -5.518 1.00 0.00 C ATOM 0 H LEU A 71 -3.299 -8.124 -3.227 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.733 -5.244 -3.391 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.903 -7.108 -5.289 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.621 -6.775 -5.196 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.470 -4.638 -5.590 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.328 -4.534 -7.914 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.676 -6.149 -7.546 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -4.436 -5.883 -7.565 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -4.412 -3.184 -6.109 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -5.517 -4.536 -5.763 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -4.528 -3.838 -4.458 1.00 0.00 H new ATOM 231 N ALA A 72 -5.707 -6.416 -2.616 1.00 0.00 N ATOM 232 CA ALA A 72 -7.030 -5.990 -2.077 1.00 0.00 C ATOM 233 C ALA A 72 -6.816 -5.072 -0.874 1.00 0.00 C ATOM 234 O ALA A 72 -7.471 -4.059 -0.729 1.00 0.00 O ATOM 235 CB ALA A 72 -7.825 -7.223 -1.643 1.00 0.00 C ATOM 0 H ALA A 72 -5.566 -7.424 -2.675 1.00 0.00 H new ATOM 0 HA ALA A 72 -7.583 -5.455 -2.849 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.792 -6.912 -1.249 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -7.976 -7.879 -2.500 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -7.273 -7.758 -0.870 1.00 0.00 H new ATOM 241 N SER A 73 -5.902 -5.416 -0.007 1.00 0.00 N ATOM 242 CA SER A 73 -5.646 -4.561 1.184 1.00 0.00 C ATOM 243 C SER A 73 -4.909 -3.292 0.750 1.00 0.00 C ATOM 244 O SER A 73 -5.183 -2.210 1.228 1.00 0.00 O ATOM 245 CB SER A 73 -4.786 -5.331 2.189 1.00 0.00 C ATOM 246 OG SER A 73 -4.876 -4.704 3.462 1.00 0.00 O ATOM 0 H SER A 73 -5.322 -6.253 -0.073 1.00 0.00 H new ATOM 0 HA SER A 73 -6.594 -4.291 1.649 1.00 0.00 H new ATOM 0 HB2 SER A 73 -5.123 -6.366 2.256 1.00 0.00 H new ATOM 0 HB3 SER A 73 -3.749 -5.354 1.855 1.00 0.00 H new ATOM 0 HG SER A 73 -4.327 -5.196 4.108 1.00 0.00 H new ATOM 252 N MET A 74 -3.977 -3.417 -0.155 1.00 0.00 N ATOM 253 CA MET A 74 -3.227 -2.218 -0.621 1.00 0.00 C ATOM 254 C MET A 74 -4.145 -1.341 -1.473 1.00 0.00 C ATOM 255 O MET A 74 -3.986 -0.139 -1.541 1.00 0.00 O ATOM 256 CB MET A 74 -2.024 -2.661 -1.457 1.00 0.00 C ATOM 257 CG MET A 74 -1.062 -1.485 -1.632 1.00 0.00 C ATOM 258 SD MET A 74 0.372 -1.709 -0.551 1.00 0.00 S ATOM 259 CE MET A 74 -0.386 -1.076 0.965 1.00 0.00 C ATOM 0 H MET A 74 -3.703 -4.297 -0.591 1.00 0.00 H new ATOM 0 HA MET A 74 -2.880 -1.649 0.242 1.00 0.00 H new ATOM 0 HB2 MET A 74 -1.514 -3.492 -0.968 1.00 0.00 H new ATOM 0 HB3 MET A 74 -2.357 -3.020 -2.431 1.00 0.00 H new ATOM 0 HG2 MET A 74 -0.740 -1.417 -2.671 1.00 0.00 H new ATOM 0 HG3 MET A 74 -1.568 -0.549 -1.393 1.00 0.00 H new ATOM 0 HE1 MET A 74 0.393 -0.722 1.641 1.00 0.00 H new ATOM 0 HE2 MET A 74 -1.056 -0.252 0.720 1.00 0.00 H new ATOM 0 HE3 MET A 74 -0.952 -1.872 1.449 1.00 0.00 H new ATOM 269 N GLN A 75 -5.108 -1.934 -2.125 1.00 0.00 N ATOM 270 CA GLN A 75 -6.038 -1.134 -2.971 1.00 0.00 C ATOM 271 C GLN A 75 -6.890 -0.231 -2.078 1.00 0.00 C ATOM 272 O GLN A 75 -7.102 0.928 -2.373 1.00 0.00 O ATOM 273 CB GLN A 75 -6.949 -2.077 -3.761 1.00 0.00 C ATOM 274 CG GLN A 75 -7.994 -1.259 -4.521 1.00 0.00 C ATOM 275 CD GLN A 75 -8.677 -2.145 -5.564 1.00 0.00 C ATOM 276 OE1 GLN A 75 -8.440 -3.335 -5.616 1.00 0.00 O ATOM 277 NE2 GLN A 75 -9.523 -1.611 -6.403 1.00 0.00 N ATOM 0 H GLN A 75 -5.291 -2.937 -2.108 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.462 -0.521 -3.664 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -6.358 -2.670 -4.459 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -7.441 -2.776 -3.085 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -8.734 -0.860 -3.827 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -7.520 -0.406 -5.007 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -9.722 -0.612 -6.360 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -9.985 -2.193 -7.102 1.00 0.00 H new ATOM 286 N ALA A 76 -7.379 -0.753 -0.986 1.00 0.00 N ATOM 287 CA ALA A 76 -8.217 0.077 -0.074 1.00 0.00 C ATOM 288 C ALA A 76 -7.390 1.254 0.446 1.00 0.00 C ATOM 289 O ALA A 76 -7.913 2.308 0.749 1.00 0.00 O ATOM 290 CB ALA A 76 -8.685 -0.778 1.106 1.00 0.00 C ATOM 0 H ALA A 76 -7.235 -1.717 -0.686 1.00 0.00 H new ATOM 0 HA ALA A 76 -9.084 0.453 -0.617 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -9.298 -0.172 1.774 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -9.273 -1.618 0.736 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -7.818 -1.153 1.650 1.00 0.00 H new ATOM 296 N HIS A 77 -6.100 1.086 0.545 1.00 0.00 N ATOM 297 CA HIS A 77 -5.239 2.197 1.038 1.00 0.00 C ATOM 298 C HIS A 77 -5.011 3.187 -0.104 1.00 0.00 C ATOM 299 O HIS A 77 -4.945 4.383 0.096 1.00 0.00 O ATOM 300 CB HIS A 77 -3.896 1.632 1.511 1.00 0.00 C ATOM 301 CG HIS A 77 -2.788 2.582 1.146 1.00 0.00 C ATOM 302 ND1 HIS A 77 -2.254 2.638 -0.133 1.00 0.00 N ATOM 303 CD2 HIS A 77 -2.103 3.519 1.879 1.00 0.00 C ATOM 304 CE1 HIS A 77 -1.293 3.579 -0.129 1.00 0.00 C ATOM 305 NE2 HIS A 77 -1.159 4.148 1.072 1.00 0.00 N ATOM 0 H HIS A 77 -5.605 0.227 0.306 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.725 2.703 1.872 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -3.915 1.478 2.590 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -3.719 0.659 1.053 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -2.538 2.069 -0.931 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.271 3.735 2.924 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -0.701 3.843 -0.993 1.00 0.00 H new ATOM 313 N MET A 78 -4.894 2.689 -1.303 1.00 0.00 N ATOM 314 CA MET A 78 -4.673 3.585 -2.469 1.00 0.00 C ATOM 315 C MET A 78 -5.810 4.606 -2.547 1.00 0.00 C ATOM 316 O MET A 78 -5.633 5.712 -3.020 1.00 0.00 O ATOM 317 CB MET A 78 -4.653 2.745 -3.747 1.00 0.00 C ATOM 318 CG MET A 78 -3.250 2.173 -3.970 1.00 0.00 C ATOM 319 SD MET A 78 -2.695 2.575 -5.645 1.00 0.00 S ATOM 320 CE MET A 78 -2.306 4.316 -5.344 1.00 0.00 C ATOM 0 H MET A 78 -4.942 1.695 -1.525 1.00 0.00 H new ATOM 0 HA MET A 78 -3.723 4.109 -2.358 1.00 0.00 H new ATOM 0 HB2 MET A 78 -5.378 1.935 -3.672 1.00 0.00 H new ATOM 0 HB3 MET A 78 -4.946 3.357 -4.600 1.00 0.00 H new ATOM 0 HG2 MET A 78 -2.557 2.585 -3.237 1.00 0.00 H new ATOM 0 HG3 MET A 78 -3.259 1.092 -3.828 1.00 0.00 H new ATOM 0 HE1 MET A 78 -1.856 4.748 -6.238 1.00 0.00 H new ATOM 0 HE2 MET A 78 -3.221 4.857 -5.101 1.00 0.00 H new ATOM 0 HE3 MET A 78 -1.607 4.394 -4.511 1.00 0.00 H new ATOM 330 N ARG A 79 -6.976 4.247 -2.085 1.00 0.00 N ATOM 331 CA ARG A 79 -8.122 5.198 -2.131 1.00 0.00 C ATOM 332 C ARG A 79 -7.844 6.371 -1.189 1.00 0.00 C ATOM 333 O ARG A 79 -8.586 7.332 -1.143 1.00 0.00 O ATOM 334 CB ARG A 79 -9.400 4.481 -1.690 1.00 0.00 C ATOM 335 CG ARG A 79 -10.619 5.315 -2.089 1.00 0.00 C ATOM 336 CD ARG A 79 -11.367 5.763 -0.831 1.00 0.00 C ATOM 337 NE ARG A 79 -12.693 6.324 -1.215 1.00 0.00 N ATOM 338 CZ ARG A 79 -12.796 7.581 -1.554 1.00 0.00 C ATOM 339 NH1 ARG A 79 -11.739 8.345 -1.557 1.00 0.00 N ATOM 340 NH2 ARG A 79 -13.957 8.072 -1.890 1.00 0.00 N ATOM 0 H ARG A 79 -7.185 3.336 -1.677 1.00 0.00 H new ATOM 0 HA ARG A 79 -8.248 5.568 -3.148 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -9.454 3.495 -2.152 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -9.389 4.327 -0.611 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -10.305 6.184 -2.667 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -11.280 4.729 -2.728 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -11.499 4.919 -0.154 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -10.784 6.513 -0.296 1.00 0.00 H new ATOM 0 HE ARG A 79 -13.520 5.727 -1.213 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -10.831 7.961 -1.295 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -11.820 9.327 -1.822 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -14.783 7.474 -1.888 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -14.038 9.054 -2.155 1.00 0.00 H new