USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=8 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 -117:sc= -2.12! USER MOD Set 1.2: A 64 CYS SG : rot -115:sc= -4.38! USER MOD Set 1.3: A 77 HIS : no HE2:sc= -6.41! C(o=-13!,f=-22!) 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= -1.05 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 MET CE :methyl -147:sc= 0 (180deg=-0.0105) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 57 9.039 -5.582 -0.762 1.00 0.00 N ATOM 14 CA ALA A 57 7.869 -6.501 -0.847 1.00 0.00 C ATOM 15 C ALA A 57 7.120 -6.254 -2.158 1.00 0.00 C ATOM 16 O ALA A 57 7.310 -5.248 -2.811 1.00 0.00 O ATOM 17 CB ALA A 57 6.930 -6.240 0.333 1.00 0.00 C ATOM 0 HA ALA A 57 8.215 -7.534 -0.816 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.074 -6.912 0.272 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.463 -6.415 1.268 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.584 -5.207 0.301 1.00 0.00 H new ATOM 23 N PRO A 58 6.272 -7.171 -2.534 1.00 0.00 N ATOM 24 CA PRO A 58 5.470 -7.068 -3.785 1.00 0.00 C ATOM 25 C PRO A 58 4.871 -5.672 -3.975 1.00 0.00 C ATOM 26 O PRO A 58 4.796 -5.163 -5.076 1.00 0.00 O ATOM 27 CB PRO A 58 4.363 -8.102 -3.585 1.00 0.00 C ATOM 28 CG PRO A 58 4.944 -9.129 -2.670 1.00 0.00 C ATOM 29 CD PRO A 58 5.984 -8.416 -1.803 1.00 0.00 C ATOM 0 HA PRO A 58 6.076 -7.242 -4.674 1.00 0.00 H new ATOM 0 HB2 PRO A 58 3.473 -7.647 -3.151 1.00 0.00 H new ATOM 0 HB3 PRO A 58 4.063 -8.546 -4.534 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.167 -9.578 -2.051 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.404 -9.937 -3.239 1.00 0.00 H new ATOM 0 HD2 PRO A 58 5.597 -8.211 -0.805 1.00 0.00 H new ATOM 0 HD3 PRO A 58 6.882 -9.022 -1.679 1.00 0.00 H new ATOM 37 N TYR A 59 4.441 -5.050 -2.912 1.00 0.00 N ATOM 38 CA TYR A 59 3.846 -3.690 -3.034 1.00 0.00 C ATOM 39 C TYR A 59 4.366 -2.801 -1.903 1.00 0.00 C ATOM 40 O TYR A 59 3.820 -2.778 -0.817 1.00 0.00 O ATOM 41 CB TYR A 59 2.323 -3.792 -2.945 1.00 0.00 C ATOM 42 CG TYR A 59 1.776 -4.350 -4.237 1.00 0.00 C ATOM 43 CD1 TYR A 59 1.947 -3.642 -5.433 1.00 0.00 C ATOM 44 CD2 TYR A 59 1.098 -5.574 -4.240 1.00 0.00 C ATOM 45 CE1 TYR A 59 1.440 -4.159 -6.631 1.00 0.00 C ATOM 46 CE2 TYR A 59 0.590 -6.091 -5.437 1.00 0.00 C ATOM 47 CZ TYR A 59 0.761 -5.383 -6.633 1.00 0.00 C ATOM 48 OH TYR A 59 0.260 -5.893 -7.814 1.00 0.00 O ATOM 0 H TYR A 59 4.476 -5.425 -1.964 1.00 0.00 H new ATOM 0 HA TYR A 59 4.126 -3.255 -3.993 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.040 -4.434 -2.111 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.893 -2.809 -2.751 1.00 0.00 H new ATOM 0 HD1 TYR A 59 2.470 -2.697 -5.431 1.00 0.00 H new ATOM 0 HD2 TYR A 59 0.967 -6.120 -3.318 1.00 0.00 H new ATOM 0 HE1 TYR A 59 1.573 -3.614 -7.554 1.00 0.00 H new ATOM 0 HE2 TYR A 59 0.066 -7.036 -5.438 1.00 0.00 H new ATOM 0 HH TYR A 59 -0.182 -6.750 -7.639 1.00 0.00 H new ATOM 58 N ARG A 60 5.418 -2.069 -2.148 1.00 0.00 N ATOM 59 CA ARG A 60 5.974 -1.182 -1.087 1.00 0.00 C ATOM 60 C ARG A 60 5.624 0.274 -1.403 1.00 0.00 C ATOM 61 O ARG A 60 6.351 0.962 -2.092 1.00 0.00 O ATOM 62 CB ARG A 60 7.495 -1.341 -1.036 1.00 0.00 C ATOM 63 CG ARG A 60 7.997 -1.001 0.369 1.00 0.00 C ATOM 64 CD ARG A 60 7.500 0.390 0.765 1.00 0.00 C ATOM 65 NE ARG A 60 8.275 0.880 1.940 1.00 0.00 N ATOM 66 CZ ARG A 60 9.448 1.424 1.766 1.00 0.00 C ATOM 67 NH1 ARG A 60 9.943 1.539 0.565 1.00 0.00 N ATOM 68 NH2 ARG A 60 10.126 1.855 2.795 1.00 0.00 N ATOM 0 H ARG A 60 5.917 -2.047 -3.037 1.00 0.00 H new ATOM 0 HA ARG A 60 5.547 -1.457 -0.123 1.00 0.00 H new ATOM 0 HB2 ARG A 60 7.773 -2.362 -1.296 1.00 0.00 H new ATOM 0 HB3 ARG A 60 7.965 -0.686 -1.770 1.00 0.00 H new ATOM 0 HG2 ARG A 60 7.641 -1.743 1.084 1.00 0.00 H new ATOM 0 HG3 ARG A 60 9.086 -1.031 0.395 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.613 1.080 -0.071 1.00 0.00 H new ATOM 0 HD3 ARG A 60 6.438 0.353 1.007 1.00 0.00 H new ATOM 0 HE ARG A 60 7.889 0.790 2.880 1.00 0.00 H new ATOM 0 HH11 ARG A 60 9.413 1.204 -0.239 1.00 0.00 H new ATOM 0 HH12 ARG A 60 10.860 1.964 0.430 1.00 0.00 H new ATOM 0 HH21 ARG A 60 9.739 1.766 3.734 1.00 0.00 H new ATOM 0 HH22 ARG A 60 11.043 2.280 2.660 1.00 0.00 H new ATOM 82 N CYS A 61 4.515 0.748 -0.904 1.00 0.00 N ATOM 83 CA CYS A 61 4.119 2.160 -1.176 1.00 0.00 C ATOM 84 C CYS A 61 4.879 3.093 -0.228 1.00 0.00 C ATOM 85 O CYS A 61 4.694 3.052 0.972 1.00 0.00 O ATOM 86 CB CYS A 61 2.614 2.317 -0.946 1.00 0.00 C ATOM 87 SG CYS A 61 2.165 4.067 -1.053 1.00 0.00 S ATOM 0 H CYS A 61 3.866 0.220 -0.320 1.00 0.00 H new ATOM 0 HA CYS A 61 4.359 2.415 -2.208 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.060 1.743 -1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.342 1.920 0.032 1.00 0.00 H new ATOM 0 HG CYS A 61 1.693 4.465 0.091 1.00 0.00 H new ATOM 92 N PRO A 62 5.729 3.930 -0.765 1.00 0.00 N ATOM 93 CA PRO A 62 6.531 4.891 0.043 1.00 0.00 C ATOM 94 C PRO A 62 5.715 6.116 0.467 1.00 0.00 C ATOM 95 O PRO A 62 5.941 6.695 1.510 1.00 0.00 O ATOM 96 CB PRO A 62 7.658 5.301 -0.903 1.00 0.00 C ATOM 97 CG PRO A 62 7.097 5.140 -2.279 1.00 0.00 C ATOM 98 CD PRO A 62 6.020 4.053 -2.202 1.00 0.00 C ATOM 0 HA PRO A 62 6.882 4.446 0.974 1.00 0.00 H new ATOM 0 HB2 PRO A 62 7.968 6.330 -0.723 1.00 0.00 H new ATOM 0 HB3 PRO A 62 8.538 4.674 -0.761 1.00 0.00 H new ATOM 0 HG2 PRO A 62 6.672 6.079 -2.634 1.00 0.00 H new ATOM 0 HG3 PRO A 62 7.879 4.858 -2.983 1.00 0.00 H new ATOM 0 HD2 PRO A 62 5.130 4.334 -2.765 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.376 3.110 -2.618 1.00 0.00 H new ATOM 106 N LEU A 63 4.767 6.514 -0.338 1.00 0.00 N ATOM 107 CA LEU A 63 3.938 7.700 0.015 1.00 0.00 C ATOM 108 C LEU A 63 3.407 7.546 1.441 1.00 0.00 C ATOM 109 O LEU A 63 3.040 8.510 2.084 1.00 0.00 O ATOM 110 CB LEU A 63 2.762 7.805 -0.958 1.00 0.00 C ATOM 111 CG LEU A 63 3.015 8.945 -1.944 1.00 0.00 C ATOM 112 CD1 LEU A 63 2.068 8.807 -3.138 1.00 0.00 C ATOM 113 CD2 LEU A 63 2.764 10.285 -1.249 1.00 0.00 C ATOM 0 H LEU A 63 4.531 6.068 -1.225 1.00 0.00 H new ATOM 0 HA LEU A 63 4.547 8.602 -0.050 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.637 6.866 -1.496 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.837 7.983 -0.409 1.00 0.00 H new ATOM 0 HG LEU A 63 4.047 8.902 -2.291 1.00 0.00 H new ATOM 0 HD11 LEU A 63 2.248 9.620 -3.841 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.244 7.852 -3.634 1.00 0.00 H new ATOM 0 HD13 LEU A 63 1.036 8.850 -2.791 1.00 0.00 H new ATOM 0 HD21 LEU A 63 2.944 11.099 -1.952 1.00 0.00 H new ATOM 0 HD22 LEU A 63 1.732 10.327 -0.902 1.00 0.00 H new ATOM 0 HD23 LEU A 63 3.437 10.385 -0.398 1.00 0.00 H new ATOM 125 N CYS A 64 3.360 6.341 1.941 1.00 0.00 N ATOM 126 CA CYS A 64 2.851 6.129 3.325 1.00 0.00 C ATOM 127 C CYS A 64 3.892 5.359 4.141 1.00 0.00 C ATOM 128 O CYS A 64 3.958 5.477 5.347 1.00 0.00 O ATOM 129 CB CYS A 64 1.550 5.325 3.272 1.00 0.00 C ATOM 130 SG CYS A 64 1.392 4.540 1.649 1.00 0.00 S ATOM 0 H CYS A 64 3.652 5.495 1.451 1.00 0.00 H new ATOM 0 HA CYS A 64 2.664 7.095 3.794 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.546 4.568 4.056 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.698 5.979 3.456 1.00 0.00 H new ATOM 0 HG CYS A 64 0.366 5.037 1.024 1.00 0.00 H new ATOM 135 N ARG A 65 4.705 4.572 3.490 1.00 0.00 N ATOM 136 CA ARG A 65 5.743 3.792 4.225 1.00 0.00 C ATOM 137 C ARG A 65 5.145 2.464 4.692 1.00 0.00 C ATOM 138 O ARG A 65 5.190 2.127 5.859 1.00 0.00 O ATOM 139 CB ARG A 65 6.222 4.589 5.441 1.00 0.00 C ATOM 140 CG ARG A 65 7.661 4.195 5.776 1.00 0.00 C ATOM 141 CD ARG A 65 8.601 4.711 4.685 1.00 0.00 C ATOM 142 NE ARG A 65 9.853 5.222 5.309 1.00 0.00 N ATOM 143 CZ ARG A 65 10.958 5.264 4.616 1.00 0.00 C ATOM 144 NH1 ARG A 65 10.965 4.857 3.376 1.00 0.00 N ATOM 145 NH2 ARG A 65 12.055 5.712 5.163 1.00 0.00 N ATOM 0 H ARG A 65 4.696 4.435 2.479 1.00 0.00 H new ATOM 0 HA ARG A 65 6.587 3.601 3.563 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.165 5.658 5.234 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.573 4.395 6.295 1.00 0.00 H new ATOM 0 HG2 ARG A 65 7.947 4.610 6.743 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.742 3.111 5.858 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.833 3.911 3.982 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.115 5.504 4.117 1.00 0.00 H new ATOM 0 HE ARG A 65 9.847 5.539 6.278 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.107 4.507 2.949 1.00 0.00 H new ATOM 0 HH12 ARG A 65 11.828 4.889 2.833 1.00 0.00 H new ATOM 0 HH21 ARG A 65 12.049 6.029 6.132 1.00 0.00 H new ATOM 0 HH22 ARG A 65 12.919 5.745 4.621 1.00 0.00 H new ATOM 159 N ALA A 66 4.586 1.705 3.790 1.00 0.00 N ATOM 160 CA ALA A 66 3.986 0.400 4.181 1.00 0.00 C ATOM 161 C ALA A 66 4.173 -0.608 3.047 1.00 0.00 C ATOM 162 O ALA A 66 4.225 -0.249 1.887 1.00 0.00 O ATOM 163 CB ALA A 66 2.493 0.588 4.455 1.00 0.00 C ATOM 0 H ALA A 66 4.519 1.933 2.798 1.00 0.00 H new ATOM 0 HA ALA A 66 4.477 0.029 5.081 1.00 0.00 H new ATOM 0 HB1 ALA A 66 2.053 -0.367 4.741 1.00 0.00 H new ATOM 0 HB2 ALA A 66 2.359 1.306 5.264 1.00 0.00 H new ATOM 0 HB3 ALA A 66 2.002 0.959 3.555 1.00 0.00 H new ATOM 169 N GLY A 67 4.276 -1.867 3.371 1.00 0.00 N ATOM 170 CA GLY A 67 4.460 -2.897 2.309 1.00 0.00 C ATOM 171 C GLY A 67 3.488 -4.053 2.544 1.00 0.00 C ATOM 172 O GLY A 67 3.576 -4.761 3.528 1.00 0.00 O ATOM 0 H GLY A 67 4.241 -2.228 4.324 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.287 -2.457 1.327 1.00 0.00 H new ATOM 0 HA3 GLY A 67 5.486 -3.264 2.318 1.00 0.00 H new ATOM 176 N CYS A 68 2.558 -4.251 1.649 1.00 0.00 N ATOM 177 CA CYS A 68 1.581 -5.362 1.823 1.00 0.00 C ATOM 178 C CYS A 68 1.675 -6.315 0.628 1.00 0.00 C ATOM 179 O CYS A 68 1.639 -5.895 -0.511 1.00 0.00 O ATOM 180 CB CYS A 68 0.165 -4.786 1.904 1.00 0.00 C ATOM 181 SG CYS A 68 0.053 -3.654 3.312 1.00 0.00 S ATOM 0 H CYS A 68 2.433 -3.691 0.805 1.00 0.00 H new ATOM 0 HA CYS A 68 1.807 -5.905 2.741 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -0.078 -4.260 0.981 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -0.561 -5.592 2.013 1.00 0.00 H new ATOM 0 HG CYS A 68 -1.149 -3.163 3.380 1.00 0.00 H new ATOM 187 N PRO A 69 1.795 -7.590 0.888 1.00 0.00 N ATOM 188 CA PRO A 69 1.896 -8.623 -0.183 1.00 0.00 C ATOM 189 C PRO A 69 0.555 -8.870 -0.876 1.00 0.00 C ATOM 190 O PRO A 69 0.467 -9.619 -1.828 1.00 0.00 O ATOM 191 CB PRO A 69 2.353 -9.877 0.561 1.00 0.00 C ATOM 192 CG PRO A 69 1.886 -9.696 1.968 1.00 0.00 C ATOM 193 CD PRO A 69 1.847 -8.189 2.231 1.00 0.00 C ATOM 0 HA PRO A 69 2.577 -8.317 -0.977 1.00 0.00 H new ATOM 0 HB2 PRO A 69 1.924 -10.775 0.117 1.00 0.00 H new ATOM 0 HB3 PRO A 69 3.437 -9.986 0.518 1.00 0.00 H new ATOM 0 HG2 PRO A 69 0.900 -10.138 2.108 1.00 0.00 H new ATOM 0 HG3 PRO A 69 2.560 -10.193 2.666 1.00 0.00 H new ATOM 0 HD2 PRO A 69 0.977 -7.911 2.825 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.728 -7.858 2.781 1.00 0.00 H new ATOM 201 N SER A 70 -0.490 -8.243 -0.411 1.00 0.00 N ATOM 202 CA SER A 70 -1.818 -8.445 -1.052 1.00 0.00 C ATOM 203 C SER A 70 -2.236 -7.158 -1.766 1.00 0.00 C ATOM 204 O SER A 70 -2.081 -6.070 -1.248 1.00 0.00 O ATOM 205 CB SER A 70 -2.853 -8.796 0.017 1.00 0.00 C ATOM 206 OG SER A 70 -2.596 -8.031 1.188 1.00 0.00 O ATOM 0 H SER A 70 -0.481 -7.602 0.382 1.00 0.00 H new ATOM 0 HA SER A 70 -1.755 -9.259 -1.774 1.00 0.00 H new ATOM 0 HB2 SER A 70 -3.858 -8.591 -0.352 1.00 0.00 H new ATOM 0 HB3 SER A 70 -2.809 -9.861 0.247 1.00 0.00 H new ATOM 0 HG SER A 70 -3.259 -8.252 1.875 1.00 0.00 H new ATOM 212 N LEU A 71 -2.768 -7.276 -2.950 1.00 0.00 N ATOM 213 CA LEU A 71 -3.198 -6.062 -3.698 1.00 0.00 C ATOM 214 C LEU A 71 -4.468 -5.494 -3.060 1.00 0.00 C ATOM 215 O LEU A 71 -4.706 -4.303 -3.080 1.00 0.00 O ATOM 216 CB LEU A 71 -3.481 -6.433 -5.155 1.00 0.00 C ATOM 217 CG LEU A 71 -3.476 -5.168 -6.015 1.00 0.00 C ATOM 218 CD1 LEU A 71 -3.423 -5.556 -7.494 1.00 0.00 C ATOM 219 CD2 LEU A 71 -4.750 -4.362 -5.746 1.00 0.00 C ATOM 0 H LEU A 71 -2.924 -8.161 -3.432 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.406 -5.314 -3.662 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.728 -7.133 -5.516 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.446 -6.934 -5.233 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.604 -4.564 -5.766 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.419 -4.655 -8.107 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.517 -6.130 -7.687 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -4.295 -6.161 -7.743 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -4.746 -3.461 -6.359 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -5.622 -4.966 -5.995 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -4.789 -4.084 -4.693 1.00 0.00 H new ATOM 231 N ALA A 72 -5.284 -6.340 -2.491 1.00 0.00 N ATOM 232 CA ALA A 72 -6.537 -5.848 -1.851 1.00 0.00 C ATOM 233 C ALA A 72 -6.182 -4.909 -0.696 1.00 0.00 C ATOM 234 O ALA A 72 -6.686 -3.808 -0.601 1.00 0.00 O ATOM 235 CB ALA A 72 -7.337 -7.038 -1.316 1.00 0.00 C ATOM 0 H ALA A 72 -5.137 -7.348 -2.442 1.00 0.00 H new ATOM 0 HA ALA A 72 -7.136 -5.310 -2.586 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.254 -6.679 -0.848 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -7.588 -7.707 -2.139 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -6.740 -7.576 -0.580 1.00 0.00 H new ATOM 241 N SER A 73 -5.317 -5.336 0.184 1.00 0.00 N ATOM 242 CA SER A 73 -4.931 -4.466 1.330 1.00 0.00 C ATOM 243 C SER A 73 -4.377 -3.142 0.800 1.00 0.00 C ATOM 244 O SER A 73 -4.617 -2.090 1.358 1.00 0.00 O ATOM 245 CB SER A 73 -3.860 -5.169 2.166 1.00 0.00 C ATOM 246 OG SER A 73 -4.410 -5.527 3.427 1.00 0.00 O ATOM 0 H SER A 73 -4.862 -6.249 0.158 1.00 0.00 H new ATOM 0 HA SER A 73 -5.806 -4.272 1.950 1.00 0.00 H new ATOM 0 HB2 SER A 73 -3.502 -6.058 1.647 1.00 0.00 H new ATOM 0 HB3 SER A 73 -3.001 -4.513 2.304 1.00 0.00 H new ATOM 0 HG SER A 73 -3.727 -5.979 3.965 1.00 0.00 H new ATOM 252 N MET A 74 -3.640 -3.185 -0.276 1.00 0.00 N ATOM 253 CA MET A 74 -3.073 -1.928 -0.842 1.00 0.00 C ATOM 254 C MET A 74 -4.170 -1.166 -1.587 1.00 0.00 C ATOM 255 O MET A 74 -4.253 0.046 -1.520 1.00 0.00 O ATOM 256 CB MET A 74 -1.940 -2.269 -1.811 1.00 0.00 C ATOM 257 CG MET A 74 -1.228 -0.983 -2.238 1.00 0.00 C ATOM 258 SD MET A 74 -0.018 -1.363 -3.528 1.00 0.00 S ATOM 259 CE MET A 74 -1.149 -1.260 -4.937 1.00 0.00 C ATOM 0 H MET A 74 -3.406 -4.036 -0.788 1.00 0.00 H new ATOM 0 HA MET A 74 -2.684 -1.309 -0.034 1.00 0.00 H new ATOM 0 HB2 MET A 74 -1.232 -2.948 -1.335 1.00 0.00 H new ATOM 0 HB3 MET A 74 -2.338 -2.784 -2.685 1.00 0.00 H new ATOM 0 HG2 MET A 74 -1.954 -0.258 -2.607 1.00 0.00 H new ATOM 0 HG3 MET A 74 -0.731 -0.528 -1.381 1.00 0.00 H new ATOM 0 HE1 MET A 74 -0.843 -1.973 -5.702 1.00 0.00 H new ATOM 0 HE2 MET A 74 -2.162 -1.493 -4.608 1.00 0.00 H new ATOM 0 HE3 MET A 74 -1.125 -0.252 -5.350 1.00 0.00 H new ATOM 269 N GLN A 75 -5.012 -1.863 -2.299 1.00 0.00 N ATOM 270 CA GLN A 75 -6.102 -1.178 -3.047 1.00 0.00 C ATOM 271 C GLN A 75 -6.935 -0.338 -2.077 1.00 0.00 C ATOM 272 O GLN A 75 -7.463 0.697 -2.431 1.00 0.00 O ATOM 273 CB GLN A 75 -6.997 -2.222 -3.717 1.00 0.00 C ATOM 274 CG GLN A 75 -7.439 -1.713 -5.090 1.00 0.00 C ATOM 275 CD GLN A 75 -8.836 -2.247 -5.406 1.00 0.00 C ATOM 276 OE1 GLN A 75 -9.719 -1.495 -5.773 1.00 0.00 O ATOM 277 NE2 GLN A 75 -9.078 -3.523 -5.281 1.00 0.00 N ATOM 0 H GLN A 75 -4.992 -2.878 -2.395 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.668 -0.530 -3.809 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -6.458 -3.164 -3.823 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -7.869 -2.422 -3.094 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -7.443 -0.623 -5.101 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -6.733 -2.037 -5.854 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -8.338 -4.155 -4.973 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -10.007 -3.889 -5.491 1.00 0.00 H new ATOM 286 N ALA A 76 -7.057 -0.776 -0.853 1.00 0.00 N ATOM 287 CA ALA A 76 -7.854 -0.003 0.139 1.00 0.00 C ATOM 288 C ALA A 76 -7.106 1.280 0.505 1.00 0.00 C ATOM 289 O ALA A 76 -7.701 2.279 0.860 1.00 0.00 O ATOM 290 CB ALA A 76 -8.059 -0.848 1.398 1.00 0.00 C ATOM 0 H ALA A 76 -6.639 -1.636 -0.498 1.00 0.00 H new ATOM 0 HA ALA A 76 -8.823 0.250 -0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -8.642 -0.283 2.125 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -8.591 -1.764 1.139 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -7.090 -1.101 1.828 1.00 0.00 H new ATOM 296 N HIS A 77 -5.805 1.263 0.414 1.00 0.00 N ATOM 297 CA HIS A 77 -5.018 2.481 0.750 1.00 0.00 C ATOM 298 C HIS A 77 -5.074 3.447 -0.432 1.00 0.00 C ATOM 299 O HIS A 77 -5.055 4.651 -0.269 1.00 0.00 O ATOM 300 CB HIS A 77 -3.562 2.087 1.029 1.00 0.00 C ATOM 301 CG HIS A 77 -2.637 3.140 0.481 1.00 0.00 C ATOM 302 ND1 HIS A 77 -2.586 3.449 -0.869 1.00 0.00 N ATOM 303 CD2 HIS A 77 -1.722 3.963 1.090 1.00 0.00 C ATOM 304 CE1 HIS A 77 -1.669 4.421 -1.028 1.00 0.00 C ATOM 305 NE2 HIS A 77 -1.112 4.771 0.135 1.00 0.00 N ATOM 0 H HIS A 77 -5.253 0.457 0.121 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.434 2.961 1.636 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -3.405 1.974 2.102 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -3.342 1.122 0.571 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -3.142 3.018 -1.608 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -1.508 3.981 2.148 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -1.414 4.864 -1.979 1.00 0.00 H new ATOM 313 N MET A 78 -5.145 2.921 -1.622 1.00 0.00 N ATOM 314 CA MET A 78 -5.206 3.794 -2.825 1.00 0.00 C ATOM 315 C MET A 78 -6.463 4.661 -2.761 1.00 0.00 C ATOM 316 O MET A 78 -6.468 5.798 -3.191 1.00 0.00 O ATOM 317 CB MET A 78 -5.253 2.917 -4.075 1.00 0.00 C ATOM 318 CG MET A 78 -3.829 2.546 -4.497 1.00 0.00 C ATOM 319 SD MET A 78 -3.415 3.403 -6.037 1.00 0.00 S ATOM 320 CE MET A 78 -2.166 4.516 -5.347 1.00 0.00 C ATOM 0 H MET A 78 -5.163 1.919 -1.813 1.00 0.00 H new ATOM 0 HA MET A 78 -4.326 4.437 -2.860 1.00 0.00 H new ATOM 0 HB2 MET A 78 -5.831 2.014 -3.876 1.00 0.00 H new ATOM 0 HB3 MET A 78 -5.756 3.446 -4.884 1.00 0.00 H new ATOM 0 HG2 MET A 78 -3.123 2.821 -3.714 1.00 0.00 H new ATOM 0 HG3 MET A 78 -3.748 1.468 -4.635 1.00 0.00 H new ATOM 0 HE1 MET A 78 -1.767 5.151 -6.138 1.00 0.00 H new ATOM 0 HE2 MET A 78 -2.620 5.139 -4.576 1.00 0.00 H new ATOM 0 HE3 MET A 78 -1.358 3.930 -4.910 1.00 0.00 H new ATOM 330 N ARG A 79 -7.531 4.136 -2.226 1.00 0.00 N ATOM 331 CA ARG A 79 -8.786 4.932 -2.133 1.00 0.00 C ATOM 332 C ARG A 79 -8.572 6.095 -1.164 1.00 0.00 C ATOM 333 O ARG A 79 -9.258 7.096 -1.217 1.00 0.00 O ATOM 334 CB ARG A 79 -9.919 4.038 -1.621 1.00 0.00 C ATOM 335 CG ARG A 79 -11.257 4.540 -2.170 1.00 0.00 C ATOM 336 CD ARG A 79 -11.685 5.798 -1.411 1.00 0.00 C ATOM 337 NE ARG A 79 -11.625 6.974 -2.324 1.00 0.00 N ATOM 338 CZ ARG A 79 -12.649 7.268 -3.078 1.00 0.00 C ATOM 339 NH1 ARG A 79 -13.725 6.532 -3.032 1.00 0.00 N ATOM 340 NH2 ARG A 79 -12.597 8.297 -3.877 1.00 0.00 N ATOM 0 H ARG A 79 -7.588 3.190 -1.849 1.00 0.00 H new ATOM 0 HA ARG A 79 -9.050 5.320 -3.117 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -9.751 3.007 -1.932 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -9.936 4.044 -0.531 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -11.166 4.759 -3.234 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -12.017 3.765 -2.068 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -12.697 5.676 -1.024 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -11.033 5.957 -0.552 1.00 0.00 H new ATOM 0 HE ARG A 79 -10.784 7.549 -2.360 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -13.766 5.727 -2.407 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -14.525 6.761 -3.621 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -11.756 8.873 -3.913 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -13.398 8.526 -4.466 1.00 0.00 H new