USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=7 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 -95:sc= 0.261 USER MOD Set 1.2: A 64 CYS SG : rot -75:sc= 0.158! USER MOD Set 1.3: A 77 HIS : no HD1:sc= -0.109 K(o=0.31,f=-1.4) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 27:sc= 0.0177 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 -170:sc=-0.00068 (180deg=-0.2) USER MOD Single : A 75 GLN : amide:sc= -0.782 K(o=-0.78,f=-0.016) USER MOD Single : A 78 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 57 9.366 -5.757 -1.069 1.00 0.00 N ATOM 14 CA ALA A 57 7.977 -6.203 -0.770 1.00 0.00 C ATOM 15 C ALA A 57 7.101 -6.011 -2.012 1.00 0.00 C ATOM 16 O ALA A 57 7.166 -4.993 -2.672 1.00 0.00 O ATOM 17 CB ALA A 57 7.413 -5.372 0.385 1.00 0.00 C ATOM 0 HA ALA A 57 7.985 -7.256 -0.490 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.396 -5.697 0.605 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.036 -5.507 1.269 1.00 0.00 H new ATOM 0 HB3 ALA A 57 7.404 -4.319 0.105 1.00 0.00 H new ATOM 23 N PRO A 58 6.287 -6.985 -2.326 1.00 0.00 N ATOM 24 CA PRO A 58 5.381 -6.927 -3.506 1.00 0.00 C ATOM 25 C PRO A 58 4.714 -5.556 -3.662 1.00 0.00 C ATOM 26 O PRO A 58 4.411 -5.124 -4.757 1.00 0.00 O ATOM 27 CB PRO A 58 4.336 -7.999 -3.204 1.00 0.00 C ATOM 28 CG PRO A 58 5.033 -8.998 -2.340 1.00 0.00 C ATOM 29 CD PRO A 58 6.140 -8.250 -1.589 1.00 0.00 C ATOM 0 HA PRO A 58 5.918 -7.089 -4.440 1.00 0.00 H new ATOM 0 HB2 PRO A 58 3.472 -7.573 -2.694 1.00 0.00 H new ATOM 0 HB3 PRO A 58 3.969 -8.460 -4.121 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.334 -9.456 -1.640 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.453 -9.803 -2.943 1.00 0.00 H new ATOM 0 HD2 PRO A 58 5.867 -8.075 -0.548 1.00 0.00 H new ATOM 0 HD3 PRO A 58 7.071 -8.818 -1.583 1.00 0.00 H new ATOM 37 N TYR A 59 4.485 -4.870 -2.576 1.00 0.00 N ATOM 38 CA TYR A 59 3.840 -3.531 -2.664 1.00 0.00 C ATOM 39 C TYR A 59 4.338 -2.647 -1.519 1.00 0.00 C ATOM 40 O TYR A 59 3.706 -2.539 -0.486 1.00 0.00 O ATOM 41 CB TYR A 59 2.321 -3.688 -2.561 1.00 0.00 C ATOM 42 CG TYR A 59 1.744 -3.936 -3.934 1.00 0.00 C ATOM 43 CD1 TYR A 59 1.638 -5.243 -4.423 1.00 0.00 C ATOM 44 CD2 TYR A 59 1.312 -2.859 -4.717 1.00 0.00 C ATOM 45 CE1 TYR A 59 1.100 -5.474 -5.695 1.00 0.00 C ATOM 46 CE2 TYR A 59 0.775 -3.089 -5.989 1.00 0.00 C ATOM 47 CZ TYR A 59 0.669 -4.396 -6.479 1.00 0.00 C ATOM 48 OH TYR A 59 0.139 -4.623 -7.733 1.00 0.00 O ATOM 0 H TYR A 59 4.717 -5.179 -1.632 1.00 0.00 H new ATOM 0 HA TYR A 59 4.095 -3.069 -3.618 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.075 -4.517 -1.897 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.881 -2.790 -2.127 1.00 0.00 H new ATOM 0 HD1 TYR A 59 1.971 -6.074 -3.819 1.00 0.00 H new ATOM 0 HD2 TYR A 59 1.393 -1.850 -4.340 1.00 0.00 H new ATOM 0 HE1 TYR A 59 1.017 -6.483 -6.072 1.00 0.00 H new ATOM 0 HE2 TYR A 59 0.442 -2.258 -6.593 1.00 0.00 H new ATOM 0 HH TYR A 59 -0.111 -3.768 -8.142 1.00 0.00 H new ATOM 58 N ARG A 60 5.466 -2.015 -1.692 1.00 0.00 N ATOM 59 CA ARG A 60 6.002 -1.139 -0.611 1.00 0.00 C ATOM 60 C ARG A 60 5.789 0.327 -0.992 1.00 0.00 C ATOM 61 O ARG A 60 6.641 0.954 -1.590 1.00 0.00 O ATOM 62 CB ARG A 60 7.499 -1.406 -0.435 1.00 0.00 C ATOM 63 CG ARG A 60 8.002 -0.688 0.819 1.00 0.00 C ATOM 64 CD ARG A 60 7.862 -1.613 2.029 1.00 0.00 C ATOM 65 NE ARG A 60 8.748 -2.798 1.853 1.00 0.00 N ATOM 66 CZ ARG A 60 8.958 -3.610 2.854 1.00 0.00 C ATOM 67 NH1 ARG A 60 8.391 -3.384 4.007 1.00 0.00 N ATOM 68 NH2 ARG A 60 9.734 -4.648 2.700 1.00 0.00 N ATOM 0 H ARG A 60 6.040 -2.067 -2.534 1.00 0.00 H new ATOM 0 HA ARG A 60 5.481 -1.353 0.322 1.00 0.00 H new ATOM 0 HB2 ARG A 60 7.681 -2.477 -0.351 1.00 0.00 H new ATOM 0 HB3 ARG A 60 8.047 -1.058 -1.311 1.00 0.00 H new ATOM 0 HG2 ARG A 60 9.044 -0.396 0.690 1.00 0.00 H new ATOM 0 HG3 ARG A 60 7.432 0.227 0.980 1.00 0.00 H new ATOM 0 HD2 ARG A 60 8.128 -1.079 2.941 1.00 0.00 H new ATOM 0 HD3 ARG A 60 6.826 -1.933 2.138 1.00 0.00 H new ATOM 0 HE ARG A 60 9.190 -2.975 0.951 1.00 0.00 H new ATOM 0 HH11 ARG A 60 7.784 -2.573 4.127 1.00 0.00 H new ATOM 0 HH12 ARG A 60 8.555 -4.018 4.789 1.00 0.00 H new ATOM 0 HH21 ARG A 60 10.176 -4.825 1.798 1.00 0.00 H new ATOM 0 HH22 ARG A 60 9.898 -5.282 3.482 1.00 0.00 H new ATOM 82 N CYS A 61 4.655 0.879 -0.652 1.00 0.00 N ATOM 83 CA CYS A 61 4.387 2.304 -0.996 1.00 0.00 C ATOM 84 C CYS A 61 5.126 3.217 -0.012 1.00 0.00 C ATOM 85 O CYS A 61 4.836 3.231 1.167 1.00 0.00 O ATOM 86 CB CYS A 61 2.883 2.572 -0.903 1.00 0.00 C ATOM 87 SG CYS A 61 2.605 4.308 -0.472 1.00 0.00 S ATOM 0 H CYS A 61 3.904 0.404 -0.151 1.00 0.00 H new ATOM 0 HA CYS A 61 4.735 2.505 -2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.402 2.341 -1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.433 1.923 -0.152 1.00 0.00 H new ATOM 0 HG CYS A 61 2.461 4.418 0.815 1.00 0.00 H new ATOM 92 N PRO A 62 6.077 3.974 -0.496 1.00 0.00 N ATOM 93 CA PRO A 62 6.871 4.907 0.350 1.00 0.00 C ATOM 94 C PRO A 62 6.113 6.203 0.652 1.00 0.00 C ATOM 95 O PRO A 62 6.331 6.841 1.663 1.00 0.00 O ATOM 96 CB PRO A 62 8.106 5.197 -0.500 1.00 0.00 C ATOM 97 CG PRO A 62 7.660 5.028 -1.916 1.00 0.00 C ATOM 98 CD PRO A 62 6.500 4.026 -1.905 1.00 0.00 C ATOM 0 HA PRO A 62 7.102 4.477 1.325 1.00 0.00 H new ATOM 0 HB2 PRO A 62 8.477 6.206 -0.323 1.00 0.00 H new ATOM 0 HB3 PRO A 62 8.919 4.512 -0.259 1.00 0.00 H new ATOM 0 HG2 PRO A 62 7.341 5.982 -2.336 1.00 0.00 H new ATOM 0 HG3 PRO A 62 8.478 4.664 -2.537 1.00 0.00 H new ATOM 0 HD2 PRO A 62 5.686 4.352 -2.553 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.818 3.046 -2.261 1.00 0.00 H new ATOM 106 N LEU A 63 5.222 6.596 -0.218 1.00 0.00 N ATOM 107 CA LEU A 63 4.451 7.849 0.018 1.00 0.00 C ATOM 108 C LEU A 63 3.941 7.869 1.461 1.00 0.00 C ATOM 109 O LEU A 63 3.872 8.906 2.091 1.00 0.00 O ATOM 110 CB LEU A 63 3.262 7.905 -0.944 1.00 0.00 C ATOM 111 CG LEU A 63 2.725 9.336 -1.010 1.00 0.00 C ATOM 112 CD1 LEU A 63 3.722 10.222 -1.760 1.00 0.00 C ATOM 113 CD2 LEU A 63 1.384 9.342 -1.747 1.00 0.00 C ATOM 0 H LEU A 63 4.995 6.103 -1.082 1.00 0.00 H new ATOM 0 HA LEU A 63 5.096 8.711 -0.152 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.568 7.574 -1.936 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.478 7.226 -0.609 1.00 0.00 H new ATOM 0 HG LEU A 63 2.588 9.720 0.001 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.339 11.241 -1.807 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.678 10.217 -1.237 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.860 9.839 -2.771 1.00 0.00 H new ATOM 0 HD21 LEU A 63 1.000 10.361 -1.795 1.00 0.00 H new ATOM 0 HD22 LEU A 63 1.523 8.958 -2.758 1.00 0.00 H new ATOM 0 HD23 LEU A 63 0.673 8.711 -1.214 1.00 0.00 H new ATOM 125 N CYS A 64 3.584 6.731 1.990 1.00 0.00 N ATOM 126 CA CYS A 64 3.080 6.687 3.391 1.00 0.00 C ATOM 127 C CYS A 64 3.932 5.713 4.208 1.00 0.00 C ATOM 128 O CYS A 64 3.923 5.733 5.422 1.00 0.00 O ATOM 129 CB CYS A 64 1.624 6.217 3.395 1.00 0.00 C ATOM 130 SG CYS A 64 1.426 4.857 2.218 1.00 0.00 S ATOM 0 H CYS A 64 3.620 5.830 1.513 1.00 0.00 H new ATOM 0 HA CYS A 64 3.142 7.682 3.831 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.339 5.891 4.395 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.964 7.042 3.128 1.00 0.00 H new ATOM 0 HG CYS A 64 1.422 5.329 1.007 1.00 0.00 H new ATOM 135 N ARG A 65 4.670 4.862 3.550 1.00 0.00 N ATOM 136 CA ARG A 65 5.522 3.888 4.289 1.00 0.00 C ATOM 137 C ARG A 65 4.680 2.673 4.683 1.00 0.00 C ATOM 138 O ARG A 65 4.232 2.555 5.806 1.00 0.00 O ATOM 139 CB ARG A 65 6.081 4.552 5.549 1.00 0.00 C ATOM 140 CG ARG A 65 7.484 4.010 5.832 1.00 0.00 C ATOM 141 CD ARG A 65 8.479 4.626 4.847 1.00 0.00 C ATOM 142 NE ARG A 65 9.514 5.390 5.599 1.00 0.00 N ATOM 143 CZ ARG A 65 10.633 5.720 5.016 1.00 0.00 C ATOM 144 NH1 ARG A 65 10.845 5.380 3.774 1.00 0.00 N ATOM 145 NH2 ARG A 65 11.540 6.389 5.673 1.00 0.00 N ATOM 0 H ARG A 65 4.720 4.799 2.533 1.00 0.00 H new ATOM 0 HA ARG A 65 6.346 3.568 3.652 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.117 5.633 5.418 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.426 4.356 6.398 1.00 0.00 H new ATOM 0 HG2 ARG A 65 7.776 4.245 6.855 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.491 2.924 5.740 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.950 3.843 4.252 1.00 0.00 H new ATOM 0 HD3 ARG A 65 7.959 5.285 4.152 1.00 0.00 H new ATOM 0 HE ARG A 65 9.347 5.655 6.570 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.136 4.857 3.260 1.00 0.00 H new ATOM 0 HH12 ARG A 65 11.720 5.638 3.317 1.00 0.00 H new ATOM 0 HH21 ARG A 65 11.374 6.655 6.644 1.00 0.00 H new ATOM 0 HH22 ARG A 65 12.415 6.646 5.216 1.00 0.00 H new ATOM 159 N ALA A 66 4.461 1.771 3.767 1.00 0.00 N ATOM 160 CA ALA A 66 3.647 0.565 4.090 1.00 0.00 C ATOM 161 C ALA A 66 4.007 -0.567 3.128 1.00 0.00 C ATOM 162 O ALA A 66 4.363 -0.337 1.988 1.00 0.00 O ATOM 163 CB ALA A 66 2.161 0.902 3.949 1.00 0.00 C ATOM 0 H ALA A 66 4.810 1.816 2.810 1.00 0.00 H new ATOM 0 HA ALA A 66 3.854 0.250 5.113 1.00 0.00 H new ATOM 0 HB1 ALA A 66 1.564 0.021 4.185 1.00 0.00 H new ATOM 0 HB2 ALA A 66 1.904 1.709 4.635 1.00 0.00 H new ATOM 0 HB3 ALA A 66 1.955 1.217 2.926 1.00 0.00 H new ATOM 169 N GLY A 67 3.916 -1.790 3.575 1.00 0.00 N ATOM 170 CA GLY A 67 4.252 -2.936 2.685 1.00 0.00 C ATOM 171 C GLY A 67 3.228 -4.054 2.884 1.00 0.00 C ATOM 172 O GLY A 67 3.052 -4.560 3.975 1.00 0.00 O ATOM 0 H GLY A 67 3.623 -2.044 4.518 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.256 -2.613 1.644 1.00 0.00 H new ATOM 0 HA3 GLY A 67 5.254 -3.302 2.909 1.00 0.00 H new ATOM 176 N CYS A 68 2.550 -4.444 1.840 1.00 0.00 N ATOM 177 CA CYS A 68 1.538 -5.530 1.974 1.00 0.00 C ATOM 178 C CYS A 68 1.623 -6.460 0.760 1.00 0.00 C ATOM 179 O CYS A 68 1.667 -6.013 -0.369 1.00 0.00 O ATOM 180 CB CYS A 68 0.139 -4.914 2.047 1.00 0.00 C ATOM 181 SG CYS A 68 -0.300 -4.617 3.777 1.00 0.00 S ATOM 0 H CYS A 68 2.653 -4.059 0.901 1.00 0.00 H new ATOM 0 HA CYS A 68 1.733 -6.100 2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 68 0.112 -3.979 1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -0.589 -5.582 1.586 1.00 0.00 H new ATOM 0 HG CYS A 68 0.783 -4.447 4.476 1.00 0.00 H new ATOM 187 N PRO A 69 1.646 -7.745 0.994 1.00 0.00 N ATOM 188 CA PRO A 69 1.726 -8.760 -0.095 1.00 0.00 C ATOM 189 C PRO A 69 0.411 -8.888 -0.867 1.00 0.00 C ATOM 190 O PRO A 69 0.376 -9.394 -1.972 1.00 0.00 O ATOM 191 CB PRO A 69 2.043 -10.062 0.641 1.00 0.00 C ATOM 192 CG PRO A 69 1.524 -9.871 2.028 1.00 0.00 C ATOM 193 CD PRO A 69 1.597 -8.371 2.324 1.00 0.00 C ATOM 0 HA PRO A 69 2.472 -8.491 -0.843 1.00 0.00 H new ATOM 0 HB2 PRO A 69 1.565 -10.913 0.157 1.00 0.00 H new ATOM 0 HB3 PRO A 69 3.115 -10.259 0.646 1.00 0.00 H new ATOM 0 HG2 PRO A 69 0.499 -10.232 2.110 1.00 0.00 H new ATOM 0 HG3 PRO A 69 2.120 -10.436 2.745 1.00 0.00 H new ATOM 0 HD2 PRO A 69 0.730 -8.034 2.891 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.480 -8.124 2.914 1.00 0.00 H new ATOM 201 N SER A 70 -0.671 -8.435 -0.298 1.00 0.00 N ATOM 202 CA SER A 70 -1.977 -8.533 -1.006 1.00 0.00 C ATOM 203 C SER A 70 -2.262 -7.218 -1.732 1.00 0.00 C ATOM 204 O SER A 70 -2.047 -6.145 -1.204 1.00 0.00 O ATOM 205 CB SER A 70 -3.087 -8.809 0.009 1.00 0.00 C ATOM 206 OG SER A 70 -3.438 -10.185 -0.042 1.00 0.00 O ATOM 0 H SER A 70 -0.707 -8.002 0.625 1.00 0.00 H new ATOM 0 HA SER A 70 -1.939 -9.346 -1.731 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.753 -8.544 1.012 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.958 -8.191 -0.210 1.00 0.00 H new ATOM 0 HG SER A 70 -4.148 -10.366 0.609 1.00 0.00 H new ATOM 212 N LEU A 71 -2.745 -7.293 -2.941 1.00 0.00 N ATOM 213 CA LEU A 71 -3.048 -6.048 -3.702 1.00 0.00 C ATOM 214 C LEU A 71 -4.383 -5.472 -3.225 1.00 0.00 C ATOM 215 O LEU A 71 -4.503 -4.291 -2.967 1.00 0.00 O ATOM 216 CB LEU A 71 -3.135 -6.370 -5.195 1.00 0.00 C ATOM 217 CG LEU A 71 -2.737 -5.137 -6.009 1.00 0.00 C ATOM 218 CD1 LEU A 71 -2.976 -5.406 -7.495 1.00 0.00 C ATOM 219 CD2 LEU A 71 -3.584 -3.941 -5.567 1.00 0.00 C ATOM 0 H LEU A 71 -2.943 -8.163 -3.435 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.256 -5.318 -3.535 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.478 -7.205 -5.436 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.149 -6.677 -5.453 1.00 0.00 H new ATOM 0 HG LEU A 71 -1.682 -4.919 -5.844 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.692 -4.527 -8.074 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.375 -6.259 -7.812 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -4.031 -5.624 -7.660 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -3.302 -3.062 -6.146 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -4.639 -4.161 -5.732 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.415 -3.747 -4.508 1.00 0.00 H new ATOM 231 N ALA A 72 -5.387 -6.298 -3.104 1.00 0.00 N ATOM 232 CA ALA A 72 -6.711 -5.796 -2.642 1.00 0.00 C ATOM 233 C ALA A 72 -6.537 -5.047 -1.321 1.00 0.00 C ATOM 234 O ALA A 72 -7.168 -4.036 -1.082 1.00 0.00 O ATOM 235 CB ALA A 72 -7.661 -6.979 -2.438 1.00 0.00 C ATOM 0 H ALA A 72 -5.347 -7.297 -3.305 1.00 0.00 H new ATOM 0 HA ALA A 72 -7.127 -5.121 -3.390 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.630 -6.613 -2.100 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -7.783 -7.514 -3.380 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -7.246 -7.654 -1.689 1.00 0.00 H new ATOM 241 N SER A 73 -5.684 -5.532 -0.461 1.00 0.00 N ATOM 242 CA SER A 73 -5.469 -4.844 0.843 1.00 0.00 C ATOM 243 C SER A 73 -4.696 -3.544 0.609 1.00 0.00 C ATOM 244 O SER A 73 -4.948 -2.539 1.244 1.00 0.00 O ATOM 245 CB SER A 73 -4.665 -5.754 1.774 1.00 0.00 C ATOM 246 OG SER A 73 -4.864 -5.341 3.119 1.00 0.00 O ATOM 0 H SER A 73 -5.127 -6.374 -0.605 1.00 0.00 H new ATOM 0 HA SER A 73 -6.433 -4.619 1.299 1.00 0.00 H new ATOM 0 HB2 SER A 73 -4.979 -6.790 1.649 1.00 0.00 H new ATOM 0 HB3 SER A 73 -3.606 -5.709 1.520 1.00 0.00 H new ATOM 0 HG SER A 73 -4.352 -5.922 3.719 1.00 0.00 H new ATOM 252 N MET A 74 -3.759 -3.556 -0.298 1.00 0.00 N ATOM 253 CA MET A 74 -2.972 -2.322 -0.574 1.00 0.00 C ATOM 254 C MET A 74 -3.858 -1.303 -1.293 1.00 0.00 C ATOM 255 O MET A 74 -3.810 -0.120 -1.019 1.00 0.00 O ATOM 256 CB MET A 74 -1.773 -2.667 -1.459 1.00 0.00 C ATOM 257 CG MET A 74 -1.225 -1.389 -2.098 1.00 0.00 C ATOM 258 SD MET A 74 -1.154 -0.077 -0.854 1.00 0.00 S ATOM 259 CE MET A 74 0.598 -0.255 -0.437 1.00 0.00 C ATOM 0 H MET A 74 -3.504 -4.368 -0.860 1.00 0.00 H new ATOM 0 HA MET A 74 -2.619 -1.899 0.367 1.00 0.00 H new ATOM 0 HB2 MET A 74 -0.997 -3.151 -0.866 1.00 0.00 H new ATOM 0 HB3 MET A 74 -2.071 -3.374 -2.233 1.00 0.00 H new ATOM 0 HG2 MET A 74 -0.231 -1.571 -2.507 1.00 0.00 H new ATOM 0 HG3 MET A 74 -1.861 -1.083 -2.929 1.00 0.00 H new ATOM 0 HE1 MET A 74 0.825 0.343 0.446 1.00 0.00 H new ATOM 0 HE2 MET A 74 0.819 -1.303 -0.232 1.00 0.00 H new ATOM 0 HE3 MET A 74 1.208 0.087 -1.273 1.00 0.00 H new ATOM 269 N GLN A 75 -4.669 -1.753 -2.211 1.00 0.00 N ATOM 270 CA GLN A 75 -5.557 -0.812 -2.949 1.00 0.00 C ATOM 271 C GLN A 75 -6.475 -0.094 -1.956 1.00 0.00 C ATOM 272 O GLN A 75 -6.791 1.068 -2.118 1.00 0.00 O ATOM 273 CB GLN A 75 -6.404 -1.593 -3.954 1.00 0.00 C ATOM 274 CG GLN A 75 -7.511 -0.688 -4.502 1.00 0.00 C ATOM 275 CD GLN A 75 -7.973 -1.212 -5.863 1.00 0.00 C ATOM 276 OE1 GLN A 75 -8.518 -0.473 -6.658 1.00 0.00 O ATOM 277 NE2 GLN A 75 -7.775 -2.466 -6.167 1.00 0.00 N ATOM 0 H GLN A 75 -4.755 -2.733 -2.482 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.950 -0.078 -3.479 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.778 -1.954 -4.770 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.840 -2.469 -3.475 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -8.350 -0.661 -3.807 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -7.145 0.334 -4.599 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -7.317 -3.087 -5.499 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -8.078 -2.825 -7.072 1.00 0.00 H new ATOM 286 N ALA A 76 -6.902 -0.776 -0.929 1.00 0.00 N ATOM 287 CA ALA A 76 -7.797 -0.130 0.072 1.00 0.00 C ATOM 288 C ALA A 76 -7.142 1.154 0.583 1.00 0.00 C ATOM 289 O ALA A 76 -7.810 2.105 0.940 1.00 0.00 O ATOM 290 CB ALA A 76 -8.029 -1.086 1.244 1.00 0.00 C ATOM 0 H ALA A 76 -6.670 -1.751 -0.740 1.00 0.00 H new ATOM 0 HA ALA A 76 -8.753 0.108 -0.395 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -8.684 -0.613 1.976 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -8.494 -2.002 0.880 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -7.074 -1.325 1.713 1.00 0.00 H new ATOM 296 N HIS A 77 -5.839 1.191 0.617 1.00 0.00 N ATOM 297 CA HIS A 77 -5.140 2.415 1.097 1.00 0.00 C ATOM 298 C HIS A 77 -5.131 3.451 -0.026 1.00 0.00 C ATOM 299 O HIS A 77 -5.241 4.639 0.205 1.00 0.00 O ATOM 300 CB HIS A 77 -3.703 2.061 1.489 1.00 0.00 C ATOM 301 CG HIS A 77 -2.793 3.217 1.174 1.00 0.00 C ATOM 302 ND1 HIS A 77 -2.793 4.385 1.921 1.00 0.00 N ATOM 303 CD2 HIS A 77 -1.848 3.399 0.195 1.00 0.00 C ATOM 304 CE1 HIS A 77 -1.876 5.210 1.385 1.00 0.00 C ATOM 305 NE2 HIS A 77 -1.271 4.659 0.330 1.00 0.00 N ATOM 0 H HIS A 77 -5.228 0.426 0.333 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.656 2.822 1.967 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -3.653 1.825 2.552 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -3.377 1.172 0.950 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -1.591 2.675 -0.564 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -1.656 6.198 1.762 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -0.543 5.072 -0.252 1.00 0.00 H new ATOM 313 N MET A 78 -5.003 3.002 -1.243 1.00 0.00 N ATOM 314 CA MET A 78 -4.989 3.946 -2.393 1.00 0.00 C ATOM 315 C MET A 78 -6.239 4.827 -2.341 1.00 0.00 C ATOM 316 O MET A 78 -6.237 5.952 -2.802 1.00 0.00 O ATOM 317 CB MET A 78 -4.980 3.146 -3.696 1.00 0.00 C ATOM 318 CG MET A 78 -3.540 2.783 -4.067 1.00 0.00 C ATOM 319 SD MET A 78 -3.082 3.627 -5.601 1.00 0.00 S ATOM 320 CE MET A 78 -1.712 4.597 -4.925 1.00 0.00 C ATOM 0 H MET A 78 -4.907 2.017 -1.491 1.00 0.00 H new ATOM 0 HA MET A 78 -4.101 4.576 -2.344 1.00 0.00 H new ATOM 0 HB2 MET A 78 -5.576 2.240 -3.582 1.00 0.00 H new ATOM 0 HB3 MET A 78 -5.436 3.730 -4.496 1.00 0.00 H new ATOM 0 HG2 MET A 78 -2.862 3.072 -3.264 1.00 0.00 H new ATOM 0 HG3 MET A 78 -3.446 1.704 -4.191 1.00 0.00 H new ATOM 0 HE1 MET A 78 -1.272 5.206 -5.715 1.00 0.00 H new ATOM 0 HE2 MET A 78 -2.082 5.245 -4.131 1.00 0.00 H new ATOM 0 HE3 MET A 78 -0.955 3.925 -4.521 1.00 0.00 H new ATOM 330 N ARG A 79 -7.305 4.328 -1.781 1.00 0.00 N ATOM 331 CA ARG A 79 -8.552 5.137 -1.697 1.00 0.00 C ATOM 332 C ARG A 79 -8.297 6.361 -0.819 1.00 0.00 C ATOM 333 O ARG A 79 -9.052 7.314 -0.828 1.00 0.00 O ATOM 334 CB ARG A 79 -9.670 4.293 -1.083 1.00 0.00 C ATOM 335 CG ARG A 79 -10.997 5.046 -1.190 1.00 0.00 C ATOM 336 CD ARG A 79 -11.398 5.574 0.189 1.00 0.00 C ATOM 337 NE ARG A 79 -12.589 6.457 0.057 1.00 0.00 N ATOM 338 CZ ARG A 79 -12.815 7.385 0.946 1.00 0.00 C ATOM 339 NH1 ARG A 79 -11.997 7.540 1.950 1.00 0.00 N ATOM 340 NH2 ARG A 79 -13.861 8.158 0.830 1.00 0.00 N ATOM 0 H ARG A 79 -7.366 3.393 -1.377 1.00 0.00 H new ATOM 0 HA ARG A 79 -8.849 5.456 -2.696 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -9.741 3.335 -1.598 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -9.445 4.078 -0.038 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -10.902 5.873 -1.894 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -11.772 4.385 -1.577 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -11.621 4.742 0.857 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -10.570 6.127 0.633 1.00 0.00 H new ATOM 0 HE ARG A 79 -13.229 6.337 -0.728 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -11.180 6.936 2.040 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -12.174 8.266 2.645 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -14.501 8.036 0.045 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -14.038 8.884 1.525 1.00 0.00 H new