USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 223 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 57 CYS SG : rot 80:sc= -2.08! USER MOD Set 1.2: A 60 CYS SG : rot 180:sc= -1.69 USER MOD Set 1.3: A 75 HIS : no HE2:sc= -1.09 K(o=-10,f=-14) USER MOD Set 1.4: A 79 HIS : no HD1:sc= -5.56! C(o=-10!,f=-17!) USER MOD Single : A 54 CYS SG : rot 180:sc= -0.31 USER MOD Single : A 56 ASN : amide:sc= -0.262 X(o=-0.26,f=-0.00095) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0957 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 CYS SG : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N LEU A 53 42.706 -2.075 1.332 1.00 0.00 N ATOM 69 CA LEU A 53 42.800 -2.951 0.169 1.00 0.00 C ATOM 70 C LEU A 53 44.031 -2.621 -0.672 1.00 0.00 C ATOM 71 O LEU A 53 44.136 -3.042 -1.824 1.00 0.00 O ATOM 72 CB LEU A 53 41.537 -2.836 -0.688 1.00 0.00 C ATOM 73 CG LEU A 53 41.222 -4.065 -1.548 1.00 0.00 C ATOM 74 CD1 LEU A 53 39.814 -4.569 -1.268 1.00 0.00 C ATOM 75 CD2 LEU A 53 41.388 -3.740 -3.026 1.00 0.00 C ATOM 0 HA LEU A 53 42.896 -3.975 0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 53 40.688 -2.643 -0.032 1.00 0.00 H new ATOM 0 HB3 LEU A 53 41.638 -1.970 -1.342 1.00 0.00 H new ATOM 0 HG LEU A 53 41.927 -4.854 -1.288 1.00 0.00 H new ATOM 0 HD11 LEU A 53 39.610 -5.442 -1.888 1.00 0.00 H new ATOM 0 HD12 LEU A 53 39.728 -4.843 -0.217 1.00 0.00 H new ATOM 0 HD13 LEU A 53 39.094 -3.784 -1.498 1.00 0.00 H new ATOM 0 HD21 LEU A 53 41.160 -4.624 -3.621 1.00 0.00 H new ATOM 0 HD22 LEU A 53 40.708 -2.933 -3.300 1.00 0.00 H new ATOM 0 HD23 LEU A 53 42.415 -3.429 -3.217 1.00 0.00 H new ATOM 87 N CYS A 54 44.962 -1.863 -0.092 1.00 0.00 N ATOM 88 CA CYS A 54 46.186 -1.478 -0.791 1.00 0.00 C ATOM 89 C CYS A 54 46.969 -0.451 0.022 1.00 0.00 C ATOM 90 O CYS A 54 46.592 -0.115 1.144 1.00 0.00 O ATOM 91 CB CYS A 54 45.859 -0.907 -2.175 1.00 0.00 C ATOM 92 SG CYS A 54 44.462 0.240 -2.192 1.00 0.00 S ATOM 0 H CYS A 54 44.891 -1.504 0.860 1.00 0.00 H new ATOM 0 HA CYS A 54 46.800 -2.370 -0.914 1.00 0.00 H new ATOM 0 HB2 CYS A 54 46.740 -0.395 -2.562 1.00 0.00 H new ATOM 0 HB3 CYS A 54 45.646 -1.732 -2.855 1.00 0.00 H new ATOM 0 HG CYS A 54 44.267 0.668 -3.404 1.00 0.00 H new ATOM 98 N PHE A 55 48.060 0.045 -0.553 1.00 0.00 N ATOM 99 CA PHE A 55 48.895 1.034 0.116 1.00 0.00 C ATOM 100 C PHE A 55 49.531 1.977 -0.901 1.00 0.00 C ATOM 101 O PHE A 55 49.686 1.629 -2.071 1.00 0.00 O ATOM 102 CB PHE A 55 49.983 0.341 0.938 1.00 0.00 C ATOM 103 CG PHE A 55 49.626 0.181 2.388 1.00 0.00 C ATOM 104 CD1 PHE A 55 49.362 1.290 3.176 1.00 0.00 C ATOM 105 CD2 PHE A 55 49.554 -1.078 2.964 1.00 0.00 C ATOM 106 CE1 PHE A 55 49.032 1.147 4.510 1.00 0.00 C ATOM 107 CE2 PHE A 55 49.225 -1.227 4.297 1.00 0.00 C ATOM 108 CZ PHE A 55 48.964 -0.113 5.071 1.00 0.00 C ATOM 0 H PHE A 55 48.386 -0.223 -1.482 1.00 0.00 H new ATOM 0 HA PHE A 55 48.264 1.618 0.785 1.00 0.00 H new ATOM 0 HB2 PHE A 55 50.181 -0.642 0.510 1.00 0.00 H new ATOM 0 HB3 PHE A 55 50.907 0.914 0.860 1.00 0.00 H new ATOM 0 HD1 PHE A 55 49.415 2.278 2.742 1.00 0.00 H new ATOM 0 HD2 PHE A 55 49.758 -1.952 2.363 1.00 0.00 H new ATOM 0 HE1 PHE A 55 48.828 2.019 5.113 1.00 0.00 H new ATOM 0 HE2 PHE A 55 49.172 -2.213 4.734 1.00 0.00 H new ATOM 0 HZ PHE A 55 48.707 -0.227 6.114 1.00 0.00 H new ATOM 118 N ASN A 56 49.896 3.170 -0.447 1.00 0.00 N ATOM 119 CA ASN A 56 50.514 4.161 -1.320 1.00 0.00 C ATOM 120 C ASN A 56 51.840 4.645 -0.742 1.00 0.00 C ATOM 121 O ASN A 56 51.923 5.004 0.433 1.00 0.00 O ATOM 122 CB ASN A 56 49.571 5.347 -1.527 1.00 0.00 C ATOM 123 CG ASN A 56 49.524 5.803 -2.972 1.00 0.00 C ATOM 124 OD1 ASN A 56 50.489 6.365 -3.489 1.00 0.00 O ATOM 125 ND2 ASN A 56 48.398 5.560 -3.633 1.00 0.00 N ATOM 0 H ASN A 56 49.775 3.474 0.519 1.00 0.00 H new ATOM 0 HA ASN A 56 50.710 3.689 -2.283 1.00 0.00 H new ATOM 0 HB2 ASN A 56 48.568 5.071 -1.203 1.00 0.00 H new ATOM 0 HB3 ASN A 56 49.892 6.177 -0.897 1.00 0.00 H new ATOM 0 HD21 ASN A 56 48.309 5.842 -4.609 1.00 0.00 H new ATOM 0 HD22 ASN A 56 47.623 5.091 -3.165 1.00 0.00 H new ATOM 132 N CYS A 57 52.873 4.655 -1.576 1.00 0.00 N ATOM 133 CA CYS A 57 54.196 5.098 -1.153 1.00 0.00 C ATOM 134 C CYS A 57 54.232 6.621 -1.018 1.00 0.00 C ATOM 135 O CYS A 57 53.942 7.341 -1.973 1.00 0.00 O ATOM 136 CB CYS A 57 55.251 4.631 -2.158 1.00 0.00 C ATOM 137 SG CYS A 57 56.948 5.171 -1.772 1.00 0.00 S ATOM 0 H CYS A 57 52.820 4.361 -2.551 1.00 0.00 H new ATOM 0 HA CYS A 57 54.416 4.660 -0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 57 55.231 3.542 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 57 54.981 5.000 -3.148 1.00 0.00 H new ATOM 0 HG CYS A 57 57.452 4.397 -0.857 1.00 0.00 H new ATOM 142 N PRO A 58 54.576 7.136 0.178 1.00 0.00 N ATOM 143 CA PRO A 58 54.631 8.578 0.431 1.00 0.00 C ATOM 144 C PRO A 58 55.906 9.241 -0.092 1.00 0.00 C ATOM 145 O PRO A 58 56.177 10.401 0.220 1.00 0.00 O ATOM 146 CB PRO A 58 54.582 8.656 1.955 1.00 0.00 C ATOM 147 CG PRO A 58 55.246 7.404 2.413 1.00 0.00 C ATOM 148 CD PRO A 58 54.921 6.354 1.384 1.00 0.00 C ATOM 0 HA PRO A 58 53.825 9.105 -0.079 1.00 0.00 H new ATOM 0 HB2 PRO A 58 55.103 9.540 2.324 1.00 0.00 H new ATOM 0 HB3 PRO A 58 53.556 8.716 2.317 1.00 0.00 H new ATOM 0 HG2 PRO A 58 56.324 7.544 2.499 1.00 0.00 H new ATOM 0 HG3 PRO A 58 54.883 7.109 3.398 1.00 0.00 H new ATOM 0 HD2 PRO A 58 55.770 5.695 1.204 1.00 0.00 H new ATOM 0 HD3 PRO A 58 54.091 5.724 1.704 1.00 0.00 H new ATOM 156 N ILE A 59 56.687 8.512 -0.884 1.00 0.00 N ATOM 157 CA ILE A 59 57.924 9.058 -1.433 1.00 0.00 C ATOM 158 C ILE A 59 57.836 9.230 -2.948 1.00 0.00 C ATOM 159 O ILE A 59 58.084 10.320 -3.465 1.00 0.00 O ATOM 160 CB ILE A 59 59.136 8.170 -1.097 1.00 0.00 C ATOM 161 CG1 ILE A 59 59.133 7.807 0.390 1.00 0.00 C ATOM 162 CG2 ILE A 59 60.428 8.881 -1.470 1.00 0.00 C ATOM 163 CD1 ILE A 59 58.516 6.458 0.682 1.00 0.00 C ATOM 0 H ILE A 59 56.488 7.550 -1.158 1.00 0.00 H new ATOM 0 HA ILE A 59 58.062 10.035 -0.970 1.00 0.00 H new ATOM 0 HB ILE A 59 59.067 7.249 -1.677 1.00 0.00 H new ATOM 0 HG12 ILE A 59 60.158 7.816 0.760 1.00 0.00 H new ATOM 0 HG13 ILE A 59 58.588 8.573 0.942 1.00 0.00 H new ATOM 0 HG21 ILE A 59 61.278 8.243 -1.227 1.00 0.00 H new ATOM 0 HG22 ILE A 59 60.429 9.096 -2.538 1.00 0.00 H new ATOM 0 HG23 ILE A 59 60.504 9.814 -0.912 1.00 0.00 H new ATOM 0 HD11 ILE A 59 58.548 6.268 1.755 1.00 0.00 H new ATOM 0 HD12 ILE A 59 57.480 6.451 0.343 1.00 0.00 H new ATOM 0 HD13 ILE A 59 59.074 5.682 0.159 1.00 0.00 H new ATOM 175 N CYS A 60 57.479 8.162 -3.662 1.00 0.00 N ATOM 176 CA CYS A 60 57.364 8.239 -5.117 1.00 0.00 C ATOM 177 C CYS A 60 55.912 8.074 -5.581 1.00 0.00 C ATOM 178 O CYS A 60 55.609 8.272 -6.758 1.00 0.00 O ATOM 179 CB CYS A 60 58.266 7.198 -5.787 1.00 0.00 C ATOM 180 SG CYS A 60 57.643 5.491 -5.700 1.00 0.00 S ATOM 0 H CYS A 60 57.268 7.247 -3.264 1.00 0.00 H new ATOM 0 HA CYS A 60 57.695 9.233 -5.419 1.00 0.00 H new ATOM 0 HB2 CYS A 60 58.398 7.470 -6.834 1.00 0.00 H new ATOM 0 HB3 CYS A 60 59.251 7.236 -5.322 1.00 0.00 H new ATOM 0 HG CYS A 60 58.478 4.693 -6.297 1.00 0.00 H new ATOM 185 N ASP A 61 55.023 7.722 -4.648 1.00 0.00 N ATOM 186 CA ASP A 61 53.597 7.540 -4.941 1.00 0.00 C ATOM 187 C ASP A 61 53.295 6.135 -5.453 1.00 0.00 C ATOM 188 O ASP A 61 52.202 5.874 -5.954 1.00 0.00 O ATOM 189 CB ASP A 61 53.098 8.581 -5.952 1.00 0.00 C ATOM 190 CG ASP A 61 53.628 9.972 -5.665 1.00 0.00 C ATOM 191 OD1 ASP A 61 53.281 10.533 -4.605 1.00 0.00 O ATOM 192 OD2 ASP A 61 54.393 10.500 -6.501 1.00 0.00 O ATOM 0 H ASP A 61 55.269 7.556 -3.672 1.00 0.00 H new ATOM 0 HA ASP A 61 53.065 7.680 -4.000 1.00 0.00 H new ATOM 0 HB2 ASP A 61 53.399 8.281 -6.956 1.00 0.00 H new ATOM 0 HB3 ASP A 61 52.008 8.601 -5.939 1.00 0.00 H new ATOM 197 N LYS A 62 54.257 5.227 -5.319 1.00 0.00 N ATOM 198 CA LYS A 62 54.064 3.853 -5.767 1.00 0.00 C ATOM 199 C LYS A 62 52.972 3.171 -4.950 1.00 0.00 C ATOM 200 O LYS A 62 52.961 3.253 -3.723 1.00 0.00 O ATOM 201 CB LYS A 62 55.367 3.060 -5.659 1.00 0.00 C ATOM 202 CG LYS A 62 56.071 2.865 -6.993 1.00 0.00 C ATOM 203 CD LYS A 62 55.591 1.603 -7.693 1.00 0.00 C ATOM 204 CE LYS A 62 56.398 1.319 -8.950 1.00 0.00 C ATOM 205 NZ LYS A 62 55.669 1.732 -10.182 1.00 0.00 N ATOM 0 H LYS A 62 55.171 5.416 -4.907 1.00 0.00 H new ATOM 0 HA LYS A 62 53.757 3.880 -6.813 1.00 0.00 H new ATOM 0 HB2 LYS A 62 56.040 3.575 -4.974 1.00 0.00 H new ATOM 0 HB3 LYS A 62 55.154 2.084 -5.224 1.00 0.00 H new ATOM 0 HG2 LYS A 62 55.889 3.729 -7.632 1.00 0.00 H new ATOM 0 HG3 LYS A 62 57.148 2.807 -6.833 1.00 0.00 H new ATOM 0 HD2 LYS A 62 55.668 0.756 -7.011 1.00 0.00 H new ATOM 0 HD3 LYS A 62 54.538 1.708 -7.952 1.00 0.00 H new ATOM 0 HE2 LYS A 62 57.350 1.847 -8.897 1.00 0.00 H new ATOM 0 HE3 LYS A 62 56.626 0.254 -9.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 56.252 1.522 -11.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 54.772 1.210 -10.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 55.474 2.753 -10.144 1.00 0.00 H new ATOM 219 N ILE A 63 52.053 2.498 -5.635 1.00 0.00 N ATOM 220 CA ILE A 63 50.959 1.807 -4.965 1.00 0.00 C ATOM 221 C ILE A 63 51.245 0.315 -4.826 1.00 0.00 C ATOM 222 O ILE A 63 51.999 -0.260 -5.611 1.00 0.00 O ATOM 223 CB ILE A 63 49.630 1.995 -5.719 1.00 0.00 C ATOM 224 CG1 ILE A 63 49.406 3.474 -6.048 1.00 0.00 C ATOM 225 CG2 ILE A 63 48.472 1.445 -4.900 1.00 0.00 C ATOM 226 CD1 ILE A 63 49.210 3.740 -7.525 1.00 0.00 C ATOM 0 H ILE A 63 52.045 2.417 -6.652 1.00 0.00 H new ATOM 0 HA ILE A 63 50.872 2.248 -3.972 1.00 0.00 H new ATOM 0 HB ILE A 63 49.681 1.440 -6.656 1.00 0.00 H new ATOM 0 HG12 ILE A 63 48.532 3.831 -5.503 1.00 0.00 H new ATOM 0 HG13 ILE A 63 50.260 4.051 -5.693 1.00 0.00 H new ATOM 0 HG21 ILE A 63 47.540 1.586 -5.447 1.00 0.00 H new ATOM 0 HG22 ILE A 63 48.628 0.382 -4.717 1.00 0.00 H new ATOM 0 HG23 ILE A 63 48.417 1.973 -3.948 1.00 0.00 H new ATOM 0 HD11 ILE A 63 49.057 4.807 -7.685 1.00 0.00 H new ATOM 0 HD12 ILE A 63 50.093 3.414 -8.074 1.00 0.00 H new ATOM 0 HD13 ILE A 63 48.338 3.191 -7.881 1.00 0.00 H new ATOM 238 N PHE A 64 50.633 -0.306 -3.822 1.00 0.00 N ATOM 239 CA PHE A 64 50.815 -1.731 -3.573 1.00 0.00 C ATOM 240 C PHE A 64 49.516 -2.361 -3.073 1.00 0.00 C ATOM 241 O PHE A 64 48.714 -1.700 -2.415 1.00 0.00 O ATOM 242 CB PHE A 64 51.920 -1.956 -2.540 1.00 0.00 C ATOM 243 CG PHE A 64 53.306 -1.745 -3.075 1.00 0.00 C ATOM 244 CD1 PHE A 64 53.865 -0.479 -3.108 1.00 0.00 C ATOM 245 CD2 PHE A 64 54.053 -2.817 -3.540 1.00 0.00 C ATOM 246 CE1 PHE A 64 55.144 -0.283 -3.594 1.00 0.00 C ATOM 247 CE2 PHE A 64 55.332 -2.627 -4.027 1.00 0.00 C ATOM 248 CZ PHE A 64 55.878 -1.359 -4.054 1.00 0.00 C ATOM 0 H PHE A 64 50.005 0.158 -3.166 1.00 0.00 H new ATOM 0 HA PHE A 64 51.100 -2.203 -4.513 1.00 0.00 H new ATOM 0 HB2 PHE A 64 51.760 -1.282 -1.699 1.00 0.00 H new ATOM 0 HB3 PHE A 64 51.841 -2.972 -2.154 1.00 0.00 H new ATOM 0 HD1 PHE A 64 53.295 0.366 -2.750 1.00 0.00 H new ATOM 0 HD2 PHE A 64 53.631 -3.811 -3.521 1.00 0.00 H new ATOM 0 HE1 PHE A 64 55.569 0.710 -3.614 1.00 0.00 H new ATOM 0 HE2 PHE A 64 55.904 -3.470 -4.386 1.00 0.00 H new ATOM 0 HZ PHE A 64 56.878 -1.209 -4.434 1.00 0.00 H new ATOM 258 N PRO A 65 49.293 -3.652 -3.370 1.00 0.00 N ATOM 259 CA PRO A 65 48.087 -4.355 -2.932 1.00 0.00 C ATOM 260 C PRO A 65 48.107 -4.636 -1.434 1.00 0.00 C ATOM 261 O PRO A 65 49.169 -4.831 -0.843 1.00 0.00 O ATOM 262 CB PRO A 65 48.126 -5.659 -3.730 1.00 0.00 C ATOM 263 CG PRO A 65 49.569 -5.888 -4.013 1.00 0.00 C ATOM 264 CD PRO A 65 50.197 -4.525 -4.143 1.00 0.00 C ATOM 0 HA PRO A 65 47.182 -3.771 -3.101 1.00 0.00 H new ATOM 0 HB2 PRO A 65 47.699 -6.484 -3.160 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.550 -5.576 -4.652 1.00 0.00 H new ATOM 0 HG2 PRO A 65 50.037 -6.457 -3.209 1.00 0.00 H new ATOM 0 HG3 PRO A 65 49.699 -6.465 -4.929 1.00 0.00 H new ATOM 0 HD2 PRO A 65 51.210 -4.510 -3.741 1.00 0.00 H new ATOM 0 HD3 PRO A 65 50.263 -4.212 -5.185 1.00 0.00 H new ATOM 272 N ALA A 66 46.929 -4.641 -0.823 1.00 0.00 N ATOM 273 CA ALA A 66 46.812 -4.883 0.609 1.00 0.00 C ATOM 274 C ALA A 66 47.418 -6.229 1.005 1.00 0.00 C ATOM 275 O ALA A 66 47.786 -6.436 2.161 1.00 0.00 O ATOM 276 CB ALA A 66 45.352 -4.818 1.034 1.00 0.00 C ATOM 0 H ALA A 66 46.040 -4.480 -1.297 1.00 0.00 H new ATOM 0 HA ALA A 66 47.372 -4.103 1.125 1.00 0.00 H new ATOM 0 HB1 ALA A 66 45.277 -5.000 2.106 1.00 0.00 H new ATOM 0 HB2 ALA A 66 44.950 -3.831 0.805 1.00 0.00 H new ATOM 0 HB3 ALA A 66 44.782 -5.576 0.496 1.00 0.00 H new ATOM 282 N THR A 67 47.519 -7.140 0.042 1.00 0.00 N ATOM 283 CA THR A 67 48.079 -8.461 0.295 1.00 0.00 C ATOM 284 C THR A 67 49.600 -8.412 0.338 1.00 0.00 C ATOM 285 O THR A 67 50.238 -9.236 0.992 1.00 0.00 O ATOM 286 CB THR A 67 47.618 -9.446 -0.780 1.00 0.00 C ATOM 287 OG1 THR A 67 47.321 -8.769 -1.987 1.00 0.00 O ATOM 288 CG2 THR A 67 46.391 -10.236 -0.380 1.00 0.00 C ATOM 0 H THR A 67 47.220 -6.986 -0.921 1.00 0.00 H new ATOM 0 HA THR A 67 47.720 -8.799 1.267 1.00 0.00 H new ATOM 0 HB THR A 67 48.449 -10.139 -0.912 1.00 0.00 H new ATOM 0 HG1 THR A 67 47.030 -9.417 -2.662 1.00 0.00 H new ATOM 0 HG21 THR A 67 46.117 -10.916 -1.187 1.00 0.00 H new ATOM 0 HG22 THR A 67 46.606 -10.810 0.521 1.00 0.00 H new ATOM 0 HG23 THR A 67 45.565 -9.552 -0.186 1.00 0.00 H new ATOM 296 N GLU A 68 50.179 -7.448 -0.370 1.00 0.00 N ATOM 297 CA GLU A 68 51.626 -7.307 -0.413 1.00 0.00 C ATOM 298 C GLU A 68 52.105 -6.223 0.543 1.00 0.00 C ATOM 299 O GLU A 68 53.068 -5.512 0.255 1.00 0.00 O ATOM 300 CB GLU A 68 52.093 -6.993 -1.835 1.00 0.00 C ATOM 301 CG GLU A 68 51.799 -8.102 -2.834 1.00 0.00 C ATOM 302 CD GLU A 68 52.688 -9.315 -2.639 1.00 0.00 C ATOM 303 OE1 GLU A 68 53.268 -9.457 -1.543 1.00 0.00 O ATOM 304 OE2 GLU A 68 52.805 -10.122 -3.585 1.00 0.00 O ATOM 0 H GLU A 68 49.669 -6.756 -0.919 1.00 0.00 H new ATOM 0 HA GLU A 68 52.060 -8.256 -0.098 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.611 -6.075 -2.172 1.00 0.00 H new ATOM 0 HB3 GLU A 68 53.166 -6.803 -1.822 1.00 0.00 H new ATOM 0 HG2 GLU A 68 50.755 -8.403 -2.741 1.00 0.00 H new ATOM 0 HG3 GLU A 68 51.931 -7.719 -3.846 1.00 0.00 H new ATOM 311 N LYS A 69 51.436 -6.104 1.686 1.00 0.00 N ATOM 312 CA LYS A 69 51.808 -5.108 2.686 1.00 0.00 C ATOM 313 C LYS A 69 53.295 -5.210 3.016 1.00 0.00 C ATOM 314 O LYS A 69 53.931 -4.222 3.388 1.00 0.00 O ATOM 315 CB LYS A 69 50.977 -5.294 3.957 1.00 0.00 C ATOM 316 CG LYS A 69 51.294 -4.280 5.046 1.00 0.00 C ATOM 317 CD LYS A 69 52.284 -4.837 6.058 1.00 0.00 C ATOM 318 CE LYS A 69 51.721 -4.800 7.471 1.00 0.00 C ATOM 319 NZ LYS A 69 52.784 -4.565 8.487 1.00 0.00 N ATOM 0 H LYS A 69 50.636 -6.683 1.942 1.00 0.00 H new ATOM 0 HA LYS A 69 51.608 -4.119 2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 69 49.919 -5.223 3.703 1.00 0.00 H new ATOM 0 HB3 LYS A 69 51.145 -6.298 4.347 1.00 0.00 H new ATOM 0 HG2 LYS A 69 51.704 -3.376 4.595 1.00 0.00 H new ATOM 0 HG3 LYS A 69 50.374 -3.993 5.556 1.00 0.00 H new ATOM 0 HD2 LYS A 69 52.537 -5.864 5.793 1.00 0.00 H new ATOM 0 HD3 LYS A 69 53.208 -4.261 6.019 1.00 0.00 H new ATOM 0 HE2 LYS A 69 50.971 -4.013 7.542 1.00 0.00 H new ATOM 0 HE3 LYS A 69 51.216 -5.742 7.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 52.359 -4.547 9.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 53.487 -5.330 8.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 53.249 -3.654 8.298 1.00 0.00 H new ATOM 333 N GLN A 70 53.843 -6.412 2.868 1.00 0.00 N ATOM 334 CA GLN A 70 55.254 -6.648 3.143 1.00 0.00 C ATOM 335 C GLN A 70 56.128 -5.948 2.110 1.00 0.00 C ATOM 336 O GLN A 70 57.172 -5.386 2.443 1.00 0.00 O ATOM 337 CB GLN A 70 55.553 -8.148 3.153 1.00 0.00 C ATOM 338 CG GLN A 70 55.105 -8.868 1.892 1.00 0.00 C ATOM 339 CD GLN A 70 55.676 -10.268 1.786 1.00 0.00 C ATOM 340 OE1 GLN A 70 54.958 -11.257 1.929 1.00 0.00 O ATOM 341 NE2 GLN A 70 56.978 -10.359 1.535 1.00 0.00 N ATOM 0 H GLN A 70 53.330 -7.238 2.559 1.00 0.00 H new ATOM 0 HA GLN A 70 55.482 -6.237 4.127 1.00 0.00 H new ATOM 0 HB2 GLN A 70 56.625 -8.295 3.283 1.00 0.00 H new ATOM 0 HB3 GLN A 70 55.062 -8.602 4.014 1.00 0.00 H new ATOM 0 HG2 GLN A 70 54.016 -8.921 1.876 1.00 0.00 H new ATOM 0 HG3 GLN A 70 55.409 -8.289 1.020 1.00 0.00 H new ATOM 0 HE21 GLN A 70 57.536 -9.513 1.423 1.00 0.00 H new ATOM 0 HE22 GLN A 70 57.419 -11.275 1.454 1.00 0.00 H new ATOM 350 N ILE A 71 55.690 -5.979 0.857 1.00 0.00 N ATOM 351 CA ILE A 71 56.427 -5.340 -0.225 1.00 0.00 C ATOM 352 C ILE A 71 56.333 -3.823 -0.116 1.00 0.00 C ATOM 353 O ILE A 71 57.260 -3.105 -0.490 1.00 0.00 O ATOM 354 CB ILE A 71 55.902 -5.783 -1.605 1.00 0.00 C ATOM 355 CG1 ILE A 71 55.827 -7.308 -1.679 1.00 0.00 C ATOM 356 CG2 ILE A 71 56.794 -5.235 -2.711 1.00 0.00 C ATOM 357 CD1 ILE A 71 55.346 -7.828 -3.018 1.00 0.00 C ATOM 0 H ILE A 71 54.828 -6.440 0.566 1.00 0.00 H new ATOM 0 HA ILE A 71 57.468 -5.649 -0.132 1.00 0.00 H new ATOM 0 HB ILE A 71 54.898 -5.382 -1.743 1.00 0.00 H new ATOM 0 HG12 ILE A 71 56.814 -7.722 -1.471 1.00 0.00 H new ATOM 0 HG13 ILE A 71 55.159 -7.669 -0.897 1.00 0.00 H new ATOM 0 HG21 ILE A 71 56.411 -5.556 -3.680 1.00 0.00 H new ATOM 0 HG22 ILE A 71 56.801 -4.146 -2.666 1.00 0.00 H new ATOM 0 HG23 ILE A 71 57.809 -5.610 -2.580 1.00 0.00 H new ATOM 0 HD11 ILE A 71 55.318 -8.917 -2.997 1.00 0.00 H new ATOM 0 HD12 ILE A 71 54.346 -7.443 -3.220 1.00 0.00 H new ATOM 0 HD13 ILE A 71 56.027 -7.498 -3.802 1.00 0.00 H new ATOM 369 N PHE A 72 55.209 -3.344 0.406 1.00 0.00 N ATOM 370 CA PHE A 72 54.995 -1.912 0.574 1.00 0.00 C ATOM 371 C PHE A 72 55.892 -1.363 1.677 1.00 0.00 C ATOM 372 O PHE A 72 56.383 -0.237 1.592 1.00 0.00 O ATOM 373 CB PHE A 72 53.526 -1.628 0.901 1.00 0.00 C ATOM 374 CG PHE A 72 53.247 -0.184 1.214 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.533 0.805 0.286 1.00 0.00 C ATOM 376 CD2 PHE A 72 52.703 0.182 2.434 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.280 2.133 0.571 1.00 0.00 C ATOM 378 CE2 PHE A 72 52.448 1.510 2.724 1.00 0.00 C ATOM 379 CZ PHE A 72 52.738 2.487 1.791 1.00 0.00 C ATOM 0 H PHE A 72 54.433 -3.926 0.720 1.00 0.00 H new ATOM 0 HA PHE A 72 55.250 -1.415 -0.362 1.00 0.00 H new ATOM 0 HB2 PHE A 72 52.909 -1.934 0.056 1.00 0.00 H new ATOM 0 HB3 PHE A 72 53.227 -2.240 1.752 1.00 0.00 H new ATOM 0 HD1 PHE A 72 53.958 0.535 -0.669 1.00 0.00 H new ATOM 0 HD2 PHE A 72 52.475 -0.578 3.167 1.00 0.00 H new ATOM 0 HE1 PHE A 72 53.506 2.895 -0.161 1.00 0.00 H new ATOM 0 HE2 PHE A 72 52.023 1.783 3.678 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.541 3.525 2.015 1.00 0.00 H new ATOM 389 N GLU A 73 56.115 -2.175 2.706 1.00 0.00 N ATOM 390 CA GLU A 73 56.962 -1.779 3.818 1.00 0.00 C ATOM 391 C GLU A 73 58.415 -1.781 3.379 1.00 0.00 C ATOM 392 O GLU A 73 59.199 -0.915 3.767 1.00 0.00 O ATOM 393 CB GLU A 73 56.767 -2.728 5.002 1.00 0.00 C ATOM 394 CG GLU A 73 55.917 -2.143 6.115 1.00 0.00 C ATOM 395 CD GLU A 73 54.474 -1.932 5.700 1.00 0.00 C ATOM 396 OE1 GLU A 73 54.210 -1.874 4.481 1.00 0.00 O ATOM 397 OE2 GLU A 73 53.608 -1.825 6.594 1.00 0.00 O ATOM 0 H GLU A 73 55.719 -3.111 2.790 1.00 0.00 H new ATOM 0 HA GLU A 73 56.684 -0.773 4.134 1.00 0.00 H new ATOM 0 HB2 GLU A 73 56.303 -3.648 4.647 1.00 0.00 H new ATOM 0 HB3 GLU A 73 57.743 -2.998 5.405 1.00 0.00 H new ATOM 0 HG2 GLU A 73 55.949 -2.807 6.979 1.00 0.00 H new ATOM 0 HG3 GLU A 73 56.343 -1.190 6.430 1.00 0.00 H new ATOM 404 N ASP A 74 58.761 -2.763 2.559 1.00 0.00 N ATOM 405 CA ASP A 74 60.115 -2.888 2.051 1.00 0.00 C ATOM 406 C ASP A 74 60.415 -1.776 1.052 1.00 0.00 C ATOM 407 O ASP A 74 61.479 -1.152 1.093 1.00 0.00 O ATOM 408 CB ASP A 74 60.317 -4.257 1.395 1.00 0.00 C ATOM 409 CG ASP A 74 61.466 -5.030 2.015 1.00 0.00 C ATOM 410 OD1 ASP A 74 61.371 -5.379 3.209 1.00 0.00 O ATOM 411 OD2 ASP A 74 62.461 -5.286 1.304 1.00 0.00 O ATOM 0 H ASP A 74 58.119 -3.485 2.232 1.00 0.00 H new ATOM 0 HA ASP A 74 60.806 -2.798 2.890 1.00 0.00 H new ATOM 0 HB2 ASP A 74 59.400 -4.839 1.485 1.00 0.00 H new ATOM 0 HB3 ASP A 74 60.506 -4.123 0.330 1.00 0.00 H new ATOM 416 N HIS A 75 59.462 -1.525 0.160 1.00 0.00 N ATOM 417 CA HIS A 75 59.611 -0.483 -0.847 1.00 0.00 C ATOM 418 C HIS A 75 59.930 0.849 -0.184 1.00 0.00 C ATOM 419 O HIS A 75 60.939 1.487 -0.492 1.00 0.00 O ATOM 420 CB HIS A 75 58.336 -0.369 -1.683 1.00 0.00 C ATOM 421 CG HIS A 75 58.359 0.770 -2.651 1.00 0.00 C ATOM 422 ND1 HIS A 75 58.459 0.618 -4.018 1.00 0.00 N ATOM 423 CD2 HIS A 75 58.290 2.107 -2.427 1.00 0.00 C ATOM 424 CE1 HIS A 75 58.448 1.840 -4.568 1.00 0.00 C ATOM 425 NE2 HIS A 75 58.345 2.771 -3.642 1.00 0.00 N ATOM 0 H HIS A 75 58.577 -2.031 0.115 1.00 0.00 H new ATOM 0 HA HIS A 75 60.437 -0.750 -1.506 1.00 0.00 H new ATOM 0 HB2 HIS A 75 58.186 -1.299 -2.231 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.482 -0.251 -1.016 1.00 0.00 H new ATOM 0 HD1 HIS A 75 58.529 -0.267 -4.521 1.00 0.00 H new ATOM 0 HD2 HIS A 75 58.206 2.577 -1.458 1.00 0.00 H new ATOM 0 HE1 HIS A 75 58.515 2.035 -5.628 1.00 0.00 H new ATOM 433 N VAL A 76 59.075 1.251 0.745 1.00 0.00 N ATOM 434 CA VAL A 76 59.275 2.495 1.475 1.00 0.00 C ATOM 435 C VAL A 76 60.615 2.451 2.199 1.00 0.00 C ATOM 436 O VAL A 76 61.342 3.446 2.267 1.00 0.00 O ATOM 437 CB VAL A 76 58.146 2.732 2.496 1.00 0.00 C ATOM 438 CG1 VAL A 76 58.349 4.047 3.234 1.00 0.00 C ATOM 439 CG2 VAL A 76 56.791 2.703 1.805 1.00 0.00 C ATOM 0 H VAL A 76 58.237 0.735 1.011 1.00 0.00 H new ATOM 0 HA VAL A 76 59.265 3.316 0.758 1.00 0.00 H new ATOM 0 HB VAL A 76 58.174 1.928 3.231 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.539 4.192 3.949 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.301 4.024 3.764 1.00 0.00 H new ATOM 0 HG13 VAL A 76 58.352 4.869 2.518 1.00 0.00 H new ATOM 0 HG21 VAL A 76 56.004 2.872 2.540 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.753 3.485 1.046 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.644 1.732 1.333 1.00 0.00 H new ATOM 449 N PHE A 77 60.943 1.273 2.717 1.00 0.00 N ATOM 450 CA PHE A 77 62.203 1.072 3.416 1.00 0.00 C ATOM 451 C PHE A 77 63.361 1.474 2.516 1.00 0.00 C ATOM 452 O PHE A 77 64.391 1.953 2.987 1.00 0.00 O ATOM 453 CB PHE A 77 62.353 -0.390 3.848 1.00 0.00 C ATOM 454 CG PHE A 77 62.745 -0.550 5.289 1.00 0.00 C ATOM 455 CD1 PHE A 77 61.985 0.026 6.295 1.00 0.00 C ATOM 456 CD2 PHE A 77 63.872 -1.277 5.638 1.00 0.00 C ATOM 457 CE1 PHE A 77 62.343 -0.119 7.623 1.00 0.00 C ATOM 458 CE2 PHE A 77 64.235 -1.425 6.963 1.00 0.00 C ATOM 459 CZ PHE A 77 63.469 -0.846 7.956 1.00 0.00 C ATOM 0 H PHE A 77 60.352 0.443 2.665 1.00 0.00 H new ATOM 0 HA PHE A 77 62.211 1.696 4.310 1.00 0.00 H new ATOM 0 HB2 PHE A 77 61.411 -0.910 3.676 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.102 -0.871 3.220 1.00 0.00 H new ATOM 0 HD1 PHE A 77 61.103 0.595 6.039 1.00 0.00 H new ATOM 0 HD2 PHE A 77 64.473 -1.733 4.866 1.00 0.00 H new ATOM 0 HE1 PHE A 77 61.743 0.335 8.398 1.00 0.00 H new ATOM 0 HE2 PHE A 77 65.117 -1.993 7.222 1.00 0.00 H new ATOM 0 HZ PHE A 77 63.750 -0.962 8.992 1.00 0.00 H new ATOM 469 N CYS A 78 63.175 1.290 1.210 1.00 0.00 N ATOM 470 CA CYS A 78 64.202 1.654 0.250 1.00 0.00 C ATOM 471 C CYS A 78 64.386 3.158 0.239 1.00 0.00 C ATOM 472 O CYS A 78 65.506 3.659 0.334 1.00 0.00 O ATOM 473 CB CYS A 78 63.851 1.139 -1.148 1.00 0.00 C ATOM 474 SG CYS A 78 65.134 0.112 -1.900 1.00 0.00 S ATOM 0 H CYS A 78 62.329 0.894 0.800 1.00 0.00 H new ATOM 0 HA CYS A 78 65.141 1.187 0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 78 62.927 0.563 -1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 78 63.655 1.991 -1.799 1.00 0.00 H new ATOM 0 HG CYS A 78 64.744 -0.277 -3.078 1.00 0.00 H new ATOM 480 N HIS A 79 63.276 3.879 0.172 1.00 0.00 N ATOM 481 CA HIS A 79 63.329 5.331 0.206 1.00 0.00 C ATOM 482 C HIS A 79 63.924 5.777 1.537 1.00 0.00 C ATOM 483 O HIS A 79 64.376 6.913 1.682 1.00 0.00 O ATOM 484 CB HIS A 79 61.932 5.933 0.039 1.00 0.00 C ATOM 485 CG HIS A 79 61.350 5.746 -1.327 1.00 0.00 C ATOM 486 ND1 HIS A 79 61.657 6.536 -2.411 1.00 0.00 N ATOM 487 CD2 HIS A 79 60.442 4.842 -1.769 1.00 0.00 C ATOM 488 CE1 HIS A 79 60.940 6.099 -3.455 1.00 0.00 C ATOM 489 NE2 HIS A 79 60.184 5.071 -3.116 1.00 0.00 N ATOM 0 H HIS A 79 62.338 3.486 0.095 1.00 0.00 H new ATOM 0 HA HIS A 79 63.951 5.680 -0.618 1.00 0.00 H new ATOM 0 HB2 HIS A 79 61.263 5.483 0.773 1.00 0.00 H new ATOM 0 HB3 HIS A 79 61.978 6.999 0.261 1.00 0.00 H new ATOM 0 HD2 HIS A 79 59.990 4.066 -1.169 1.00 0.00 H new ATOM 0 HE1 HIS A 79 60.976 6.531 -4.444 1.00 0.00 H new ATOM 0 HE2 HIS A 79 59.544 4.553 -3.717 1.00 0.00 H new ATOM 497 N SER A 80 63.923 4.860 2.508 1.00 0.00 N ATOM 498 CA SER A 80 64.464 5.144 3.832 1.00 0.00 C ATOM 499 C SER A 80 65.988 5.115 3.822 1.00 0.00 C ATOM 500 O SER A 80 66.632 5.616 4.744 1.00 0.00 O ATOM 501 CB SER A 80 63.930 4.135 4.850 1.00 0.00 C ATOM 502 OG SER A 80 63.680 4.753 6.099 1.00 0.00 O ATOM 0 H SER A 80 63.553 3.916 2.398 1.00 0.00 H new ATOM 0 HA SER A 80 64.143 6.146 4.118 1.00 0.00 H new ATOM 0 HB2 SER A 80 63.011 3.685 4.473 1.00 0.00 H new ATOM 0 HB3 SER A 80 64.651 3.327 4.978 1.00 0.00 H new ATOM 0 HG SER A 80 63.338 4.087 6.731 1.00 0.00 H new ATOM 508 N LEU A 81 66.560 4.521 2.782 1.00 0.00 N ATOM 509 CA LEU A 81 68.007 4.424 2.663 1.00 0.00 C ATOM 510 C LEU A 81 68.619 5.751 2.229 1.00 0.00 C ATOM 511 O LEU A 81 69.840 5.886 2.146 1.00 0.00 O ATOM 512 CB LEU A 81 68.374 3.324 1.676 1.00 0.00 C ATOM 513 CG LEU A 81 67.765 1.971 2.011 1.00 0.00 C ATOM 514 CD1 LEU A 81 67.514 1.169 0.744 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.665 1.202 2.966 1.00 0.00 C ATOM 0 H LEU A 81 66.043 4.100 2.010 1.00 0.00 H new ATOM 0 HA LEU A 81 68.413 4.176 3.644 1.00 0.00 H new ATOM 0 HB2 LEU A 81 68.050 3.621 0.678 1.00 0.00 H new ATOM 0 HB3 LEU A 81 69.459 3.226 1.643 1.00 0.00 H new ATOM 0 HG LEU A 81 66.807 2.137 2.504 1.00 0.00 H new ATOM 0 HD11 LEU A 81 67.078 0.204 1.004 1.00 0.00 H new ATOM 0 HD12 LEU A 81 66.827 1.715 0.098 1.00 0.00 H new ATOM 0 HD13 LEU A 81 68.457 1.012 0.220 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.213 0.237 3.194 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.639 1.046 2.502 1.00 0.00 H new ATOM 0 HD23 LEU A 81 68.789 1.771 3.887 1.00 0.00 H new