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 -116:sc= -4.51! USER MOD Set 1.2: A 64 CYS SG : rot -120:sc= -0.253! USER MOD Set 1.3: A 77 HIS : no HE2:sc= -2.97! K(o=-7.7!,f=-5.8) USER MOD Set 2.1: A 74 MET CE :methyl -171:sc= 0 (180deg=-0.165) USER MOD Set 2.2: A 78 MET CE :methyl 159:sc= -0.125 (180deg=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= -0.489 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 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 57 9.763 -6.173 -0.630 1.00 0.00 N ATOM 14 CA ALA A 57 8.361 -6.653 -0.484 1.00 0.00 C ATOM 15 C ALA A 57 7.605 -6.426 -1.796 1.00 0.00 C ATOM 16 O ALA A 57 7.796 -5.429 -2.466 1.00 0.00 O ATOM 17 CB ALA A 57 7.673 -5.878 0.641 1.00 0.00 C ATOM 0 HA ALA A 57 8.363 -7.717 -0.245 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.646 -6.228 0.749 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.211 -6.038 1.575 1.00 0.00 H new ATOM 0 HB3 ALA A 57 7.670 -4.815 0.401 1.00 0.00 H new ATOM 23 N PRO A 58 6.752 -7.346 -2.159 1.00 0.00 N ATOM 24 CA PRO A 58 5.949 -7.254 -3.409 1.00 0.00 C ATOM 25 C PRO A 58 5.398 -5.845 -3.646 1.00 0.00 C ATOM 26 O PRO A 58 5.779 -5.168 -4.580 1.00 0.00 O ATOM 27 CB PRO A 58 4.807 -8.240 -3.171 1.00 0.00 C ATOM 28 CG PRO A 58 5.352 -9.261 -2.226 1.00 0.00 C ATOM 29 CD PRO A 58 6.460 -8.581 -1.414 1.00 0.00 C ATOM 0 HA PRO A 58 6.546 -7.478 -4.293 1.00 0.00 H new ATOM 0 HB2 PRO A 58 3.937 -7.738 -2.748 1.00 0.00 H new ATOM 0 HB3 PRO A 58 4.486 -8.701 -4.105 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.567 -9.634 -1.568 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.746 -10.119 -2.771 1.00 0.00 H new ATOM 0 HD2 PRO A 58 6.132 -8.364 -0.397 1.00 0.00 H new ATOM 0 HD3 PRO A 58 7.342 -9.216 -1.335 1.00 0.00 H new ATOM 37 N TYR A 59 4.501 -5.401 -2.809 1.00 0.00 N ATOM 38 CA TYR A 59 3.924 -4.039 -2.989 1.00 0.00 C ATOM 39 C TYR A 59 4.500 -3.091 -1.935 1.00 0.00 C ATOM 40 O TYR A 59 4.038 -3.041 -0.812 1.00 0.00 O ATOM 41 CB TYR A 59 2.403 -4.107 -2.839 1.00 0.00 C ATOM 42 CG TYR A 59 1.828 -4.988 -3.923 1.00 0.00 C ATOM 43 CD1 TYR A 59 1.561 -4.456 -5.189 1.00 0.00 C ATOM 44 CD2 TYR A 59 1.563 -6.338 -3.661 1.00 0.00 C ATOM 45 CE1 TYR A 59 1.028 -5.272 -6.195 1.00 0.00 C ATOM 46 CE2 TYR A 59 1.030 -7.154 -4.666 1.00 0.00 C ATOM 47 CZ TYR A 59 0.763 -6.621 -5.932 1.00 0.00 C ATOM 48 OH TYR A 59 0.238 -7.425 -6.922 1.00 0.00 O ATOM 0 H TYR A 59 4.143 -5.922 -2.009 1.00 0.00 H new ATOM 0 HA TYR A 59 4.176 -3.668 -3.982 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.141 -4.502 -1.858 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.976 -3.106 -2.904 1.00 0.00 H new ATOM 0 HD1 TYR A 59 1.766 -3.415 -5.391 1.00 0.00 H new ATOM 0 HD2 TYR A 59 1.770 -6.749 -2.684 1.00 0.00 H new ATOM 0 HE1 TYR A 59 0.822 -4.861 -7.172 1.00 0.00 H new ATOM 0 HE2 TYR A 59 0.825 -8.195 -4.464 1.00 0.00 H new ATOM 0 HH TYR A 59 0.115 -8.333 -6.575 1.00 0.00 H new ATOM 58 N ARG A 60 5.504 -2.338 -2.290 1.00 0.00 N ATOM 59 CA ARG A 60 6.109 -1.390 -1.311 1.00 0.00 C ATOM 60 C ARG A 60 5.649 0.033 -1.636 1.00 0.00 C ATOM 61 O ARG A 60 6.273 0.736 -2.404 1.00 0.00 O ATOM 62 CB ARG A 60 7.635 -1.467 -1.403 1.00 0.00 C ATOM 63 CG ARG A 60 8.259 -0.512 -0.382 1.00 0.00 C ATOM 64 CD ARG A 60 8.273 -1.172 0.999 1.00 0.00 C ATOM 65 NE ARG A 60 9.683 -1.347 1.448 1.00 0.00 N ATOM 66 CZ ARG A 60 9.961 -1.402 2.722 1.00 0.00 C ATOM 67 NH1 ARG A 60 9.002 -1.310 3.603 1.00 0.00 N ATOM 68 NH2 ARG A 60 11.196 -1.550 3.115 1.00 0.00 N ATOM 0 H ARG A 60 5.932 -2.338 -3.216 1.00 0.00 H new ATOM 0 HA ARG A 60 5.793 -1.655 -0.302 1.00 0.00 H new ATOM 0 HB2 ARG A 60 7.970 -2.487 -1.214 1.00 0.00 H new ATOM 0 HB3 ARG A 60 7.963 -1.205 -2.409 1.00 0.00 H new ATOM 0 HG2 ARG A 60 9.274 -0.255 -0.683 1.00 0.00 H new ATOM 0 HG3 ARG A 60 7.692 0.418 -0.346 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.725 -0.558 1.714 1.00 0.00 H new ATOM 0 HD3 ARG A 60 7.770 -2.138 0.958 1.00 0.00 H new ATOM 0 HE ARG A 60 10.431 -1.424 0.759 1.00 0.00 H new ATOM 0 HH11 ARG A 60 8.036 -1.195 3.295 1.00 0.00 H new ATOM 0 HH12 ARG A 60 9.218 -1.353 4.599 1.00 0.00 H new ATOM 0 HH21 ARG A 60 11.945 -1.623 2.426 1.00 0.00 H new ATOM 0 HH22 ARG A 60 11.413 -1.593 4.111 1.00 0.00 H new ATOM 82 N CYS A 61 4.560 0.461 -1.058 1.00 0.00 N ATOM 83 CA CYS A 61 4.058 1.837 -1.336 1.00 0.00 C ATOM 84 C CYS A 61 4.813 2.845 -0.463 1.00 0.00 C ATOM 85 O CYS A 61 4.692 2.839 0.747 1.00 0.00 O ATOM 86 CB CYS A 61 2.564 1.906 -1.016 1.00 0.00 C ATOM 87 SG CYS A 61 1.980 3.608 -1.218 1.00 0.00 S ATOM 0 H CYS A 61 3.996 -0.083 -0.405 1.00 0.00 H new ATOM 0 HA CYS A 61 4.219 2.077 -2.387 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.009 1.239 -1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.384 1.567 0.004 1.00 0.00 H new ATOM 0 HG CYS A 61 1.589 4.072 -0.068 1.00 0.00 H new ATOM 92 N PRO A 62 5.587 3.706 -1.072 1.00 0.00 N ATOM 93 CA PRO A 62 6.375 4.739 -0.344 1.00 0.00 C ATOM 94 C PRO A 62 5.528 5.959 0.031 1.00 0.00 C ATOM 95 O PRO A 62 5.721 6.567 1.066 1.00 0.00 O ATOM 96 CB PRO A 62 7.455 5.131 -1.350 1.00 0.00 C ATOM 97 CG PRO A 62 6.840 4.903 -2.693 1.00 0.00 C ATOM 98 CD PRO A 62 5.799 3.791 -2.527 1.00 0.00 C ATOM 0 HA PRO A 62 6.767 4.363 0.601 1.00 0.00 H new ATOM 0 HB2 PRO A 62 7.751 6.172 -1.224 1.00 0.00 H new ATOM 0 HB3 PRO A 62 8.353 4.526 -1.220 1.00 0.00 H new ATOM 0 HG2 PRO A 62 6.373 5.816 -3.063 1.00 0.00 H new ATOM 0 HG3 PRO A 62 7.599 4.615 -3.421 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.874 4.031 -3.051 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.159 2.845 -2.933 1.00 0.00 H new ATOM 106 N LEU A 63 4.595 6.322 -0.805 1.00 0.00 N ATOM 107 CA LEU A 63 3.738 7.504 -0.501 1.00 0.00 C ATOM 108 C LEU A 63 3.307 7.466 0.967 1.00 0.00 C ATOM 109 O LEU A 63 3.162 8.488 1.607 1.00 0.00 O ATOM 110 CB LEU A 63 2.497 7.476 -1.397 1.00 0.00 C ATOM 111 CG LEU A 63 2.921 7.241 -2.848 1.00 0.00 C ATOM 112 CD1 LEU A 63 2.054 6.139 -3.462 1.00 0.00 C ATOM 113 CD2 LEU A 63 2.740 8.533 -3.647 1.00 0.00 C ATOM 0 H LEU A 63 4.388 5.852 -1.686 1.00 0.00 H new ATOM 0 HA LEU A 63 4.304 8.417 -0.687 1.00 0.00 H new ATOM 0 HB2 LEU A 63 1.819 6.687 -1.073 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.954 8.417 -1.314 1.00 0.00 H new ATOM 0 HG LEU A 63 3.968 6.938 -2.875 1.00 0.00 H new ATOM 0 HD11 LEU A 63 2.356 5.972 -4.496 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.180 5.218 -2.893 1.00 0.00 H new ATOM 0 HD13 LEU A 63 1.007 6.442 -3.435 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.042 8.367 -4.681 1.00 0.00 H new ATOM 0 HD22 LEU A 63 1.693 8.835 -3.619 1.00 0.00 H new ATOM 0 HD23 LEU A 63 3.356 9.320 -3.211 1.00 0.00 H new ATOM 125 N CYS A 64 3.102 6.295 1.506 1.00 0.00 N ATOM 126 CA CYS A 64 2.681 6.197 2.932 1.00 0.00 C ATOM 127 C CYS A 64 3.748 5.445 3.729 1.00 0.00 C ATOM 128 O CYS A 64 3.872 5.608 4.925 1.00 0.00 O ATOM 129 CB CYS A 64 1.352 5.443 3.022 1.00 0.00 C ATOM 130 SG CYS A 64 1.254 4.233 1.680 1.00 0.00 S ATOM 0 H CYS A 64 3.208 5.404 1.021 1.00 0.00 H new ATOM 0 HA CYS A 64 2.559 7.199 3.343 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.271 4.941 3.986 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.519 6.143 2.957 1.00 0.00 H new ATOM 0 HG CYS A 64 0.223 4.496 0.933 1.00 0.00 H new ATOM 135 N ARG A 65 4.517 4.619 3.072 1.00 0.00 N ATOM 136 CA ARG A 65 5.576 3.855 3.790 1.00 0.00 C ATOM 137 C ARG A 65 4.972 2.574 4.366 1.00 0.00 C ATOM 138 O ARG A 65 4.605 2.513 5.523 1.00 0.00 O ATOM 139 CB ARG A 65 6.143 4.707 4.927 1.00 0.00 C ATOM 140 CG ARG A 65 7.598 4.314 5.183 1.00 0.00 C ATOM 141 CD ARG A 65 8.506 5.042 4.190 1.00 0.00 C ATOM 142 NE ARG A 65 8.347 6.514 4.359 1.00 0.00 N ATOM 143 CZ ARG A 65 8.841 7.108 5.411 1.00 0.00 C ATOM 144 NH1 ARG A 65 9.472 6.413 6.317 1.00 0.00 N ATOM 145 NH2 ARG A 65 8.703 8.397 5.556 1.00 0.00 N ATOM 0 H ARG A 65 4.457 4.441 2.069 1.00 0.00 H new ATOM 0 HA ARG A 65 6.377 3.603 3.095 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.081 5.764 4.669 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.552 4.564 5.832 1.00 0.00 H new ATOM 0 HG2 ARG A 65 7.880 4.569 6.204 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.718 3.236 5.079 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.545 4.756 4.354 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.253 4.753 3.170 1.00 0.00 H new ATOM 0 HE ARG A 65 7.852 7.058 3.652 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.579 5.405 6.203 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.858 6.878 7.139 1.00 0.00 H new ATOM 0 HH21 ARG A 65 8.209 8.940 4.848 1.00 0.00 H new ATOM 0 HH22 ARG A 65 9.089 8.862 6.378 1.00 0.00 H new ATOM 159 N ALA A 66 4.863 1.549 3.567 1.00 0.00 N ATOM 160 CA ALA A 66 4.281 0.273 4.068 1.00 0.00 C ATOM 161 C ALA A 66 4.415 -0.806 2.991 1.00 0.00 C ATOM 162 O ALA A 66 4.386 -0.525 1.809 1.00 0.00 O ATOM 163 CB ALA A 66 2.802 0.484 4.397 1.00 0.00 C ATOM 0 H ALA A 66 5.152 1.540 2.589 1.00 0.00 H new ATOM 0 HA ALA A 66 4.813 -0.042 4.966 1.00 0.00 H new ATOM 0 HB1 ALA A 66 2.374 -0.449 4.764 1.00 0.00 H new ATOM 0 HB2 ALA A 66 2.706 1.253 5.163 1.00 0.00 H new ATOM 0 HB3 ALA A 66 2.271 0.798 3.499 1.00 0.00 H new ATOM 169 N GLY A 67 4.563 -2.039 3.390 1.00 0.00 N ATOM 170 CA GLY A 67 4.701 -3.134 2.389 1.00 0.00 C ATOM 171 C GLY A 67 3.675 -4.229 2.686 1.00 0.00 C ATOM 172 O GLY A 67 3.653 -4.800 3.758 1.00 0.00 O ATOM 0 H GLY A 67 4.594 -2.336 4.365 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.550 -2.743 1.383 1.00 0.00 H new ATOM 0 HA3 GLY A 67 5.709 -3.547 2.422 1.00 0.00 H new ATOM 176 N CYS A 68 2.824 -4.528 1.742 1.00 0.00 N ATOM 177 CA CYS A 68 1.801 -5.587 1.968 1.00 0.00 C ATOM 178 C CYS A 68 1.748 -6.511 0.747 1.00 0.00 C ATOM 179 O CYS A 68 1.646 -6.059 -0.375 1.00 0.00 O ATOM 180 CB CYS A 68 0.432 -4.935 2.174 1.00 0.00 C ATOM 181 SG CYS A 68 0.648 -3.308 2.937 1.00 0.00 S ATOM 0 H CYS A 68 2.794 -4.084 0.824 1.00 0.00 H new ATOM 0 HA CYS A 68 2.064 -6.167 2.852 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -0.083 -4.835 1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -0.192 -5.566 2.807 1.00 0.00 H new ATOM 0 HG CYS A 68 -0.514 -2.752 3.111 1.00 0.00 H new ATOM 187 N PRO A 69 1.819 -7.798 0.966 1.00 0.00 N ATOM 188 CA PRO A 69 1.780 -8.804 -0.134 1.00 0.00 C ATOM 189 C PRO A 69 0.379 -8.962 -0.727 1.00 0.00 C ATOM 190 O PRO A 69 0.166 -9.727 -1.647 1.00 0.00 O ATOM 191 CB PRO A 69 2.225 -10.101 0.543 1.00 0.00 C ATOM 192 CG PRO A 69 1.884 -9.935 1.986 1.00 0.00 C ATOM 193 CD PRO A 69 1.944 -8.435 2.287 1.00 0.00 C ATOM 0 HA PRO A 69 2.413 -8.511 -0.972 1.00 0.00 H new ATOM 0 HB2 PRO A 69 1.713 -10.963 0.115 1.00 0.00 H new ATOM 0 HB3 PRO A 69 3.294 -10.267 0.409 1.00 0.00 H new ATOM 0 HG2 PRO A 69 0.891 -10.332 2.196 1.00 0.00 H new ATOM 0 HG3 PRO A 69 2.586 -10.483 2.614 1.00 0.00 H new ATOM 0 HD2 PRO A 69 1.138 -8.130 2.954 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.881 -8.163 2.773 1.00 0.00 H new ATOM 201 N SER A 70 -0.579 -8.240 -0.213 1.00 0.00 N ATOM 202 CA SER A 70 -1.961 -8.351 -0.756 1.00 0.00 C ATOM 203 C SER A 70 -2.296 -7.087 -1.550 1.00 0.00 C ATOM 204 O SER A 70 -1.990 -5.985 -1.139 1.00 0.00 O ATOM 205 CB SER A 70 -2.951 -8.508 0.399 1.00 0.00 C ATOM 206 OG SER A 70 -3.177 -9.890 0.637 1.00 0.00 O ATOM 0 H SER A 70 -0.465 -7.581 0.557 1.00 0.00 H new ATOM 0 HA SER A 70 -2.028 -9.220 -1.410 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.558 -8.032 1.297 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.890 -8.010 0.159 1.00 0.00 H new ATOM 0 HG SER A 70 -3.810 -9.995 1.378 1.00 0.00 H new ATOM 212 N LEU A 71 -2.920 -7.238 -2.684 1.00 0.00 N ATOM 213 CA LEU A 71 -3.273 -6.044 -3.505 1.00 0.00 C ATOM 214 C LEU A 71 -4.513 -5.369 -2.916 1.00 0.00 C ATOM 215 O LEU A 71 -4.671 -4.167 -2.992 1.00 0.00 O ATOM 216 CB LEU A 71 -3.564 -6.480 -4.942 1.00 0.00 C ATOM 217 CG LEU A 71 -3.268 -5.321 -5.893 1.00 0.00 C ATOM 218 CD1 LEU A 71 -3.500 -5.771 -7.336 1.00 0.00 C ATOM 219 CD2 LEU A 71 -4.196 -4.147 -5.571 1.00 0.00 C ATOM 0 H LEU A 71 -3.201 -8.135 -3.079 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.440 -5.341 -3.501 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.953 -7.344 -5.203 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.606 -6.786 -5.037 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.230 -5.009 -5.772 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.289 -4.944 -8.014 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.840 -6.607 -7.567 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -4.537 -6.083 -7.457 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -3.985 -3.320 -6.249 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -5.233 -4.460 -5.691 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -4.031 -3.824 -4.543 1.00 0.00 H new ATOM 231 N ALA A 72 -5.394 -6.131 -2.331 1.00 0.00 N ATOM 232 CA ALA A 72 -6.622 -5.532 -1.739 1.00 0.00 C ATOM 233 C ALA A 72 -6.226 -4.412 -0.774 1.00 0.00 C ATOM 234 O ALA A 72 -6.699 -3.297 -0.875 1.00 0.00 O ATOM 235 CB ALA A 72 -7.401 -6.608 -0.979 1.00 0.00 C ATOM 0 H ALA A 72 -5.317 -7.144 -2.237 1.00 0.00 H new ATOM 0 HA ALA A 72 -7.248 -5.125 -2.534 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.300 -6.169 -0.546 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -7.682 -7.407 -1.665 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -6.777 -7.016 -0.184 1.00 0.00 H new ATOM 241 N SER A 73 -5.360 -4.699 0.158 1.00 0.00 N ATOM 242 CA SER A 73 -4.933 -3.651 1.126 1.00 0.00 C ATOM 243 C SER A 73 -4.261 -2.504 0.368 1.00 0.00 C ATOM 244 O SER A 73 -4.489 -1.345 0.649 1.00 0.00 O ATOM 245 CB SER A 73 -3.943 -4.252 2.125 1.00 0.00 C ATOM 246 OG SER A 73 -4.485 -4.159 3.436 1.00 0.00 O ATOM 0 H SER A 73 -4.930 -5.614 0.291 1.00 0.00 H new ATOM 0 HA SER A 73 -5.804 -3.273 1.662 1.00 0.00 H new ATOM 0 HB2 SER A 73 -3.743 -5.294 1.875 1.00 0.00 H new ATOM 0 HB3 SER A 73 -2.991 -3.724 2.074 1.00 0.00 H new ATOM 0 HG SER A 73 -3.854 -4.545 4.079 1.00 0.00 H new ATOM 252 N MET A 74 -3.435 -2.819 -0.591 1.00 0.00 N ATOM 253 CA MET A 74 -2.750 -1.747 -1.367 1.00 0.00 C ATOM 254 C MET A 74 -3.794 -0.910 -2.109 1.00 0.00 C ATOM 255 O MET A 74 -3.742 0.304 -2.111 1.00 0.00 O ATOM 256 CB MET A 74 -1.793 -2.383 -2.378 1.00 0.00 C ATOM 257 CG MET A 74 -1.161 -1.289 -3.242 1.00 0.00 C ATOM 258 SD MET A 74 -1.807 -1.403 -4.928 1.00 0.00 S ATOM 259 CE MET A 74 -1.103 0.146 -5.545 1.00 0.00 C ATOM 0 H MET A 74 -3.205 -3.772 -0.871 1.00 0.00 H new ATOM 0 HA MET A 74 -2.188 -1.107 -0.687 1.00 0.00 H new ATOM 0 HB2 MET A 74 -1.017 -2.943 -1.857 1.00 0.00 H new ATOM 0 HB3 MET A 74 -2.331 -3.093 -3.007 1.00 0.00 H new ATOM 0 HG2 MET A 74 -1.381 -0.307 -2.823 1.00 0.00 H new ATOM 0 HG3 MET A 74 -0.076 -1.397 -3.249 1.00 0.00 H new ATOM 0 HE1 MET A 74 -1.509 0.362 -6.533 1.00 0.00 H new ATOM 0 HE2 MET A 74 -1.356 0.958 -4.863 1.00 0.00 H new ATOM 0 HE3 MET A 74 -0.019 0.052 -5.611 1.00 0.00 H new ATOM 269 N GLN A 75 -4.743 -1.549 -2.737 1.00 0.00 N ATOM 270 CA GLN A 75 -5.790 -0.789 -3.477 1.00 0.00 C ATOM 271 C GLN A 75 -6.682 -0.048 -2.478 1.00 0.00 C ATOM 272 O GLN A 75 -7.049 1.091 -2.685 1.00 0.00 O ATOM 273 CB GLN A 75 -6.642 -1.761 -4.296 1.00 0.00 C ATOM 274 CG GLN A 75 -7.439 -0.982 -5.344 1.00 0.00 C ATOM 275 CD GLN A 75 -8.494 -1.897 -5.968 1.00 0.00 C ATOM 276 OE1 GLN A 75 -8.167 -2.809 -6.703 1.00 0.00 O ATOM 277 NE2 GLN A 75 -9.755 -1.692 -5.705 1.00 0.00 N ATOM 0 H GLN A 75 -4.839 -2.564 -2.770 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.315 -0.070 -4.145 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -6.004 -2.499 -4.783 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -7.320 -2.308 -3.641 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -7.918 -0.118 -4.883 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -6.770 -0.601 -6.116 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -10.030 -0.927 -5.089 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -10.466 -2.297 -6.116 1.00 0.00 H new ATOM 286 N ALA A 76 -7.034 -0.686 -1.395 1.00 0.00 N ATOM 287 CA ALA A 76 -7.901 -0.018 -0.384 1.00 0.00 C ATOM 288 C ALA A 76 -7.192 1.225 0.155 1.00 0.00 C ATOM 289 O ALA A 76 -7.820 2.188 0.549 1.00 0.00 O ATOM 290 CB ALA A 76 -8.180 -0.986 0.768 1.00 0.00 C ATOM 0 H ALA A 76 -6.758 -1.641 -1.167 1.00 0.00 H new ATOM 0 HA ALA A 76 -8.842 0.274 -0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -8.814 -0.498 1.508 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -8.686 -1.872 0.384 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -7.239 -1.279 1.233 1.00 0.00 H new ATOM 296 N HIS A 77 -5.888 1.217 0.169 1.00 0.00 N ATOM 297 CA HIS A 77 -5.141 2.401 0.676 1.00 0.00 C ATOM 298 C HIS A 77 -5.105 3.466 -0.419 1.00 0.00 C ATOM 299 O HIS A 77 -5.146 4.652 -0.155 1.00 0.00 O ATOM 300 CB HIS A 77 -3.712 1.984 1.047 1.00 0.00 C ATOM 301 CG HIS A 77 -2.722 2.723 0.187 1.00 0.00 C ATOM 302 ND1 HIS A 77 -1.946 2.082 -0.766 1.00 0.00 N ATOM 303 CD2 HIS A 77 -2.371 4.049 0.126 1.00 0.00 C ATOM 304 CE1 HIS A 77 -1.176 3.014 -1.356 1.00 0.00 C ATOM 305 NE2 HIS A 77 -1.395 4.231 -0.850 1.00 0.00 N ATOM 0 H HIS A 77 -5.307 0.441 -0.149 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.633 2.803 1.562 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -3.523 2.198 2.099 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -3.591 0.909 0.913 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -1.957 1.085 -0.981 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.789 4.832 0.742 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -0.467 2.804 -2.143 1.00 0.00 H new ATOM 313 N MET A 78 -5.031 3.043 -1.649 1.00 0.00 N ATOM 314 CA MET A 78 -4.993 4.010 -2.776 1.00 0.00 C ATOM 315 C MET A 78 -6.260 4.868 -2.758 1.00 0.00 C ATOM 316 O MET A 78 -6.260 6.002 -3.193 1.00 0.00 O ATOM 317 CB MET A 78 -4.915 3.237 -4.091 1.00 0.00 C ATOM 318 CG MET A 78 -3.466 2.832 -4.359 1.00 0.00 C ATOM 319 SD MET A 78 -2.513 4.290 -4.853 1.00 0.00 S ATOM 320 CE MET A 78 -1.719 3.561 -6.307 1.00 0.00 C ATOM 0 H MET A 78 -4.995 2.061 -1.922 1.00 0.00 H new ATOM 0 HA MET A 78 -4.122 4.658 -2.678 1.00 0.00 H new ATOM 0 HB2 MET A 78 -5.548 2.351 -4.043 1.00 0.00 H new ATOM 0 HB3 MET A 78 -5.289 3.852 -4.909 1.00 0.00 H new ATOM 0 HG2 MET A 78 -3.031 2.386 -3.465 1.00 0.00 H new ATOM 0 HG3 MET A 78 -3.428 2.076 -5.144 1.00 0.00 H new ATOM 0 HE1 MET A 78 -1.385 4.355 -6.975 1.00 0.00 H new ATOM 0 HE2 MET A 78 -0.862 2.966 -5.993 1.00 0.00 H new ATOM 0 HE3 MET A 78 -2.432 2.923 -6.829 1.00 0.00 H new ATOM 330 N ARG A 79 -7.341 4.336 -2.256 1.00 0.00 N ATOM 331 CA ARG A 79 -8.605 5.121 -2.210 1.00 0.00 C ATOM 332 C ARG A 79 -8.439 6.293 -1.240 1.00 0.00 C ATOM 333 O ARG A 79 -9.131 7.288 -1.328 1.00 0.00 O ATOM 334 CB ARG A 79 -9.749 4.223 -1.733 1.00 0.00 C ATOM 335 CG ARG A 79 -11.066 4.998 -1.790 1.00 0.00 C ATOM 336 CD ARG A 79 -11.454 5.452 -0.381 1.00 0.00 C ATOM 337 NE ARG A 79 -11.415 4.287 0.545 1.00 0.00 N ATOM 338 CZ ARG A 79 -11.143 4.467 1.809 1.00 0.00 C ATOM 339 NH1 ARG A 79 -10.903 5.667 2.260 1.00 0.00 N ATOM 340 NH2 ARG A 79 -11.110 3.446 2.621 1.00 0.00 N ATOM 0 H ARG A 79 -7.402 3.391 -1.876 1.00 0.00 H new ATOM 0 HA ARG A 79 -8.834 5.500 -3.206 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -9.812 3.333 -2.359 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -9.558 3.884 -0.715 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -10.963 5.862 -2.446 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -11.852 4.370 -2.210 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -10.770 6.227 -0.036 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -12.452 5.889 -0.390 1.00 0.00 H new ATOM 0 HE ARG A 79 -11.601 3.348 0.192 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -10.928 6.465 1.625 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -10.690 5.808 3.248 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -11.297 2.507 2.268 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -10.897 3.587 3.609 1.00 0.00 H new