USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=8 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 -176:sc= -2! USER MOD Set 1.2: A 60 CYS SG : rot 180:sc= -1.37 USER MOD Set 1.3: A 75 HIS : no HE2:sc= -0.782 K(o=-10,f=-15) USER MOD Set 1.4: A 79 HIS : no HD1:sc= -6.18! C(o=-10!,f=-17!) USER MOD Single : A 54 CYS SG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -3.42 K(o=-3.4,f=-6.4!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0691 USER MOD Single : A 69 LYS NZ :NH3+ -141:sc= 0.403 (180deg=-0.0197) USER MOD Single : A 70 GLN : amide:sc= -0.256 K(o=-0.26,f=-1.6) 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 43.694 -5.777 1.109 1.00 0.00 N ATOM 69 CA LEU A 53 44.025 -6.121 -0.270 1.00 0.00 C ATOM 70 C LEU A 53 44.991 -5.106 -0.878 1.00 0.00 C ATOM 71 O LEU A 53 45.085 -4.982 -2.098 1.00 0.00 O ATOM 72 CB LEU A 53 42.751 -6.204 -1.115 1.00 0.00 C ATOM 73 CG LEU A 53 42.558 -7.521 -1.868 1.00 0.00 C ATOM 74 CD1 LEU A 53 41.905 -8.558 -0.968 1.00 0.00 C ATOM 75 CD2 LEU A 53 41.726 -7.299 -3.122 1.00 0.00 C ATOM 0 HA LEU A 53 44.516 -7.094 -0.264 1.00 0.00 H new ATOM 0 HB2 LEU A 53 41.891 -6.046 -0.464 1.00 0.00 H new ATOM 0 HB3 LEU A 53 42.759 -5.388 -1.837 1.00 0.00 H new ATOM 0 HG LEU A 53 43.537 -7.895 -2.167 1.00 0.00 H new ATOM 0 HD11 LEU A 53 41.775 -9.489 -1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 53 42.539 -8.737 -0.099 1.00 0.00 H new ATOM 0 HD13 LEU A 53 40.932 -8.193 -0.639 1.00 0.00 H new ATOM 0 HD21 LEU A 53 41.598 -8.246 -3.646 1.00 0.00 H new ATOM 0 HD22 LEU A 53 40.749 -6.903 -2.845 1.00 0.00 H new ATOM 0 HD23 LEU A 53 42.234 -6.589 -3.775 1.00 0.00 H new ATOM 87 N CYS A 54 45.707 -4.382 -0.023 1.00 0.00 N ATOM 88 CA CYS A 54 46.663 -3.384 -0.488 1.00 0.00 C ATOM 89 C CYS A 54 47.435 -2.777 0.679 1.00 0.00 C ATOM 90 O CYS A 54 47.310 -3.223 1.821 1.00 0.00 O ATOM 91 CB CYS A 54 45.944 -2.283 -1.272 1.00 0.00 C ATOM 92 SG CYS A 54 44.797 -1.298 -0.282 1.00 0.00 S ATOM 0 H CYS A 54 45.644 -4.467 0.991 1.00 0.00 H new ATOM 0 HA CYS A 54 47.375 -3.882 -1.146 1.00 0.00 H new ATOM 0 HB2 CYS A 54 46.689 -1.620 -1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 54 45.396 -2.738 -2.097 1.00 0.00 H new ATOM 0 HG CYS A 54 44.242 -0.394 -1.033 1.00 0.00 H new ATOM 98 N PHE A 55 48.234 -1.757 0.383 1.00 0.00 N ATOM 99 CA PHE A 55 49.032 -1.082 1.398 1.00 0.00 C ATOM 100 C PHE A 55 49.231 0.385 1.032 1.00 0.00 C ATOM 101 O PHE A 55 49.017 0.782 -0.112 1.00 0.00 O ATOM 102 CB PHE A 55 50.390 -1.768 1.550 1.00 0.00 C ATOM 103 CG PHE A 55 50.331 -3.065 2.304 1.00 0.00 C ATOM 104 CD1 PHE A 55 49.992 -4.243 1.658 1.00 0.00 C ATOM 105 CD2 PHE A 55 50.618 -3.107 3.659 1.00 0.00 C ATOM 106 CE1 PHE A 55 49.939 -5.439 2.349 1.00 0.00 C ATOM 107 CE2 PHE A 55 50.566 -4.300 4.356 1.00 0.00 C ATOM 108 CZ PHE A 55 50.227 -5.467 3.700 1.00 0.00 C ATOM 0 H PHE A 55 48.346 -1.379 -0.558 1.00 0.00 H new ATOM 0 HA PHE A 55 48.498 -1.139 2.347 1.00 0.00 H new ATOM 0 HB2 PHE A 55 50.807 -1.952 0.560 1.00 0.00 H new ATOM 0 HB3 PHE A 55 51.074 -1.091 2.062 1.00 0.00 H new ATOM 0 HD1 PHE A 55 49.766 -4.227 0.602 1.00 0.00 H new ATOM 0 HD2 PHE A 55 50.885 -2.198 4.177 1.00 0.00 H new ATOM 0 HE1 PHE A 55 49.673 -6.350 1.834 1.00 0.00 H new ATOM 0 HE2 PHE A 55 50.790 -4.319 5.412 1.00 0.00 H new ATOM 0 HZ PHE A 55 50.187 -6.400 4.242 1.00 0.00 H new ATOM 118 N ASN A 56 49.642 1.188 2.008 1.00 0.00 N ATOM 119 CA ASN A 56 49.866 2.611 1.779 1.00 0.00 C ATOM 120 C ASN A 56 51.147 3.083 2.460 1.00 0.00 C ATOM 121 O ASN A 56 51.319 2.914 3.667 1.00 0.00 O ATOM 122 CB ASN A 56 48.677 3.424 2.297 1.00 0.00 C ATOM 123 CG ASN A 56 47.399 3.130 1.537 1.00 0.00 C ATOM 124 OD1 ASN A 56 47.433 2.628 0.413 1.00 0.00 O ATOM 125 ND2 ASN A 56 46.263 3.444 2.147 1.00 0.00 N ATOM 0 H ASN A 56 49.826 0.879 2.962 1.00 0.00 H new ATOM 0 HA ASN A 56 49.969 2.765 0.705 1.00 0.00 H new ATOM 0 HB2 ASN A 56 48.525 3.207 3.354 1.00 0.00 H new ATOM 0 HB3 ASN A 56 48.906 4.487 2.219 1.00 0.00 H new ATOM 0 HD21 ASN A 56 45.371 3.271 1.684 1.00 0.00 H new ATOM 0 HD22 ASN A 56 46.282 3.858 3.079 1.00 0.00 H new ATOM 132 N CYS A 57 52.038 3.686 1.680 1.00 0.00 N ATOM 133 CA CYS A 57 53.298 4.194 2.208 1.00 0.00 C ATOM 134 C CYS A 57 53.054 5.476 3.007 1.00 0.00 C ATOM 135 O CYS A 57 52.683 6.503 2.442 1.00 0.00 O ATOM 136 CB CYS A 57 54.284 4.456 1.064 1.00 0.00 C ATOM 137 SG CYS A 57 55.801 5.337 1.561 1.00 0.00 S ATOM 0 H CYS A 57 51.910 3.835 0.679 1.00 0.00 H new ATOM 0 HA CYS A 57 53.730 3.446 2.873 1.00 0.00 H new ATOM 0 HB2 CYS A 57 54.563 3.502 0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 57 53.779 5.036 0.291 1.00 0.00 H new ATOM 0 HG CYS A 57 56.530 5.573 0.511 1.00 0.00 H new ATOM 142 N PRO A 58 53.244 5.428 4.337 1.00 0.00 N ATOM 143 CA PRO A 58 53.023 6.590 5.208 1.00 0.00 C ATOM 144 C PRO A 58 54.032 7.716 4.985 1.00 0.00 C ATOM 145 O PRO A 58 53.873 8.810 5.529 1.00 0.00 O ATOM 146 CB PRO A 58 53.179 6.015 6.618 1.00 0.00 C ATOM 147 CG PRO A 58 54.033 4.809 6.444 1.00 0.00 C ATOM 148 CD PRO A 58 53.670 4.242 5.102 1.00 0.00 C ATOM 0 HA PRO A 58 52.053 7.047 5.014 1.00 0.00 H new ATOM 0 HB2 PRO A 58 53.645 6.736 7.290 1.00 0.00 H new ATOM 0 HB3 PRO A 58 52.212 5.756 7.049 1.00 0.00 H new ATOM 0 HG2 PRO A 58 55.091 5.069 6.486 1.00 0.00 H new ATOM 0 HG3 PRO A 58 53.852 4.084 7.237 1.00 0.00 H new ATOM 0 HD2 PRO A 58 54.519 3.744 4.633 1.00 0.00 H new ATOM 0 HD3 PRO A 58 52.871 3.505 5.180 1.00 0.00 H new ATOM 156 N ILE A 59 55.073 7.453 4.198 1.00 0.00 N ATOM 157 CA ILE A 59 56.088 8.468 3.941 1.00 0.00 C ATOM 158 C ILE A 59 55.685 9.399 2.799 1.00 0.00 C ATOM 159 O ILE A 59 55.679 10.618 2.965 1.00 0.00 O ATOM 160 CB ILE A 59 57.455 7.836 3.619 1.00 0.00 C ATOM 161 CG1 ILE A 59 57.826 6.795 4.679 1.00 0.00 C ATOM 162 CG2 ILE A 59 58.523 8.917 3.534 1.00 0.00 C ATOM 163 CD1 ILE A 59 57.819 5.374 4.160 1.00 0.00 C ATOM 0 H ILE A 59 55.234 6.559 3.734 1.00 0.00 H new ATOM 0 HA ILE A 59 56.173 9.052 4.858 1.00 0.00 H new ATOM 0 HB ILE A 59 57.391 7.333 2.654 1.00 0.00 H new ATOM 0 HG12 ILE A 59 58.817 7.025 5.071 1.00 0.00 H new ATOM 0 HG13 ILE A 59 57.128 6.872 5.512 1.00 0.00 H new ATOM 0 HG21 ILE A 59 59.486 8.460 3.306 1.00 0.00 H new ATOM 0 HG22 ILE A 59 58.262 9.625 2.748 1.00 0.00 H new ATOM 0 HG23 ILE A 59 58.587 9.441 4.488 1.00 0.00 H new ATOM 0 HD11 ILE A 59 58.091 4.691 4.965 1.00 0.00 H new ATOM 0 HD12 ILE A 59 56.823 5.125 3.794 1.00 0.00 H new ATOM 0 HD13 ILE A 59 58.538 5.280 3.346 1.00 0.00 H new ATOM 175 N CYS A 60 55.347 8.833 1.640 1.00 0.00 N ATOM 176 CA CYS A 60 54.947 9.654 0.497 1.00 0.00 C ATOM 177 C CYS A 60 53.484 9.420 0.110 1.00 0.00 C ATOM 178 O CYS A 60 52.947 10.125 -0.744 1.00 0.00 O ATOM 179 CB CYS A 60 55.867 9.398 -0.700 1.00 0.00 C ATOM 180 SG CYS A 60 55.572 7.820 -1.554 1.00 0.00 S ATOM 0 H CYS A 60 55.342 7.827 1.469 1.00 0.00 H new ATOM 0 HA CYS A 60 55.043 10.698 0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 60 55.747 10.212 -1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 60 56.902 9.424 -0.359 1.00 0.00 H new ATOM 0 HG CYS A 60 56.400 7.704 -2.549 1.00 0.00 H new ATOM 185 N ASP A 61 52.845 8.436 0.748 1.00 0.00 N ATOM 186 CA ASP A 61 51.439 8.112 0.485 1.00 0.00 C ATOM 187 C ASP A 61 51.284 7.217 -0.740 1.00 0.00 C ATOM 188 O ASP A 61 50.229 7.198 -1.373 1.00 0.00 O ATOM 189 CB ASP A 61 50.604 9.385 0.308 1.00 0.00 C ATOM 190 CG ASP A 61 50.952 10.455 1.325 1.00 0.00 C ATOM 191 OD1 ASP A 61 50.590 10.287 2.509 1.00 0.00 O ATOM 192 OD2 ASP A 61 51.586 11.458 0.938 1.00 0.00 O ATOM 0 H ASP A 61 53.282 7.846 1.456 1.00 0.00 H new ATOM 0 HA ASP A 61 51.072 7.566 1.354 1.00 0.00 H new ATOM 0 HB2 ASP A 61 50.758 9.779 -0.696 1.00 0.00 H new ATOM 0 HB3 ASP A 61 49.546 9.137 0.395 1.00 0.00 H new ATOM 197 N LYS A 62 52.333 6.471 -1.069 1.00 0.00 N ATOM 198 CA LYS A 62 52.292 5.572 -2.217 1.00 0.00 C ATOM 199 C LYS A 62 51.530 4.293 -1.875 1.00 0.00 C ATOM 200 O LYS A 62 51.836 3.623 -0.890 1.00 0.00 O ATOM 201 CB LYS A 62 53.708 5.226 -2.684 1.00 0.00 C ATOM 202 CG LYS A 62 54.099 5.908 -3.985 1.00 0.00 C ATOM 203 CD LYS A 62 53.562 5.153 -5.192 1.00 0.00 C ATOM 204 CE LYS A 62 54.636 4.950 -6.249 1.00 0.00 C ATOM 205 NZ LYS A 62 54.349 3.771 -7.113 1.00 0.00 N ATOM 0 H LYS A 62 53.217 6.470 -0.561 1.00 0.00 H new ATOM 0 HA LYS A 62 51.771 6.084 -3.026 1.00 0.00 H new ATOM 0 HB2 LYS A 62 54.418 5.509 -1.907 1.00 0.00 H new ATOM 0 HB3 LYS A 62 53.787 4.146 -2.811 1.00 0.00 H new ATOM 0 HG2 LYS A 62 53.715 6.928 -3.992 1.00 0.00 H new ATOM 0 HG3 LYS A 62 55.185 5.975 -4.050 1.00 0.00 H new ATOM 0 HD2 LYS A 62 53.176 4.184 -4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 62 52.726 5.703 -5.623 1.00 0.00 H new ATOM 0 HE2 LYS A 62 54.710 5.844 -6.868 1.00 0.00 H new ATOM 0 HE3 LYS A 62 55.603 4.818 -5.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 55.104 3.667 -7.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 54.304 2.914 -6.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 53.438 3.908 -7.596 1.00 0.00 H new ATOM 219 N ILE A 63 50.539 3.960 -2.695 1.00 0.00 N ATOM 220 CA ILE A 63 49.735 2.763 -2.475 1.00 0.00 C ATOM 221 C ILE A 63 50.320 1.557 -3.206 1.00 0.00 C ATOM 222 O ILE A 63 51.032 1.704 -4.200 1.00 0.00 O ATOM 223 CB ILE A 63 48.279 2.973 -2.934 1.00 0.00 C ATOM 224 CG1 ILE A 63 47.697 4.236 -2.296 1.00 0.00 C ATOM 225 CG2 ILE A 63 47.428 1.759 -2.590 1.00 0.00 C ATOM 226 CD1 ILE A 63 46.270 4.519 -2.711 1.00 0.00 C ATOM 0 H ILE A 63 50.273 4.502 -3.517 1.00 0.00 H new ATOM 0 HA ILE A 63 49.747 2.570 -1.402 1.00 0.00 H new ATOM 0 HB ILE A 63 48.273 3.098 -4.017 1.00 0.00 H new ATOM 0 HG12 ILE A 63 47.739 4.138 -1.211 1.00 0.00 H new ATOM 0 HG13 ILE A 63 48.321 5.089 -2.563 1.00 0.00 H new ATOM 0 HG21 ILE A 63 46.404 1.927 -2.922 1.00 0.00 H new ATOM 0 HG22 ILE A 63 47.832 0.878 -3.090 1.00 0.00 H new ATOM 0 HG23 ILE A 63 47.438 1.601 -1.512 1.00 0.00 H new ATOM 0 HD11 ILE A 63 45.922 5.428 -2.221 1.00 0.00 H new ATOM 0 HD12 ILE A 63 46.225 4.649 -3.792 1.00 0.00 H new ATOM 0 HD13 ILE A 63 45.634 3.683 -2.419 1.00 0.00 H new ATOM 238 N PHE A 64 50.011 0.366 -2.704 1.00 0.00 N ATOM 239 CA PHE A 64 50.496 -0.874 -3.299 1.00 0.00 C ATOM 240 C PHE A 64 49.461 -1.986 -3.139 1.00 0.00 C ATOM 241 O PHE A 64 48.862 -2.130 -2.077 1.00 0.00 O ATOM 242 CB PHE A 64 51.809 -1.304 -2.641 1.00 0.00 C ATOM 243 CG PHE A 64 53.003 -0.507 -3.082 1.00 0.00 C ATOM 244 CD1 PHE A 64 53.314 0.695 -2.469 1.00 0.00 C ATOM 245 CD2 PHE A 64 53.818 -0.966 -4.104 1.00 0.00 C ATOM 246 CE1 PHE A 64 54.417 1.426 -2.867 1.00 0.00 C ATOM 247 CE2 PHE A 64 54.923 -0.239 -4.506 1.00 0.00 C ATOM 248 CZ PHE A 64 55.223 0.958 -3.887 1.00 0.00 C ATOM 0 H PHE A 64 49.423 0.233 -1.881 1.00 0.00 H new ATOM 0 HA PHE A 64 50.667 -0.695 -4.361 1.00 0.00 H new ATOM 0 HB2 PHE A 64 51.707 -1.218 -1.559 1.00 0.00 H new ATOM 0 HB3 PHE A 64 51.986 -2.357 -2.861 1.00 0.00 H new ATOM 0 HD1 PHE A 64 52.688 1.065 -1.671 1.00 0.00 H new ATOM 0 HD2 PHE A 64 53.588 -1.902 -4.592 1.00 0.00 H new ATOM 0 HE1 PHE A 64 54.649 2.362 -2.381 1.00 0.00 H new ATOM 0 HE2 PHE A 64 55.551 -0.607 -5.304 1.00 0.00 H new ATOM 0 HZ PHE A 64 56.086 1.527 -4.199 1.00 0.00 H new ATOM 258 N PRO A 65 49.238 -2.798 -4.185 1.00 0.00 N ATOM 259 CA PRO A 65 48.271 -3.897 -4.121 1.00 0.00 C ATOM 260 C PRO A 65 48.711 -4.983 -3.146 1.00 0.00 C ATOM 261 O PRO A 65 49.895 -5.111 -2.838 1.00 0.00 O ATOM 262 CB PRO A 65 48.237 -4.435 -5.555 1.00 0.00 C ATOM 263 CG PRO A 65 49.537 -4.020 -6.155 1.00 0.00 C ATOM 264 CD PRO A 65 49.907 -2.719 -5.496 1.00 0.00 C ATOM 0 HA PRO A 65 47.296 -3.567 -3.763 1.00 0.00 H new ATOM 0 HB2 PRO A 65 48.125 -5.519 -5.567 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.396 -4.022 -6.112 1.00 0.00 H new ATOM 0 HG2 PRO A 65 50.304 -4.775 -5.983 1.00 0.00 H new ATOM 0 HG3 PRO A 65 49.446 -3.898 -7.234 1.00 0.00 H new ATOM 0 HD2 PRO A 65 50.987 -2.615 -5.390 1.00 0.00 H new ATOM 0 HD3 PRO A 65 49.559 -1.863 -6.074 1.00 0.00 H new ATOM 272 N ALA A 66 47.749 -5.756 -2.655 1.00 0.00 N ATOM 273 CA ALA A 66 48.033 -6.828 -1.705 1.00 0.00 C ATOM 274 C ALA A 66 49.148 -7.743 -2.209 1.00 0.00 C ATOM 275 O ALA A 66 49.930 -8.274 -1.421 1.00 0.00 O ATOM 276 CB ALA A 66 46.772 -7.632 -1.429 1.00 0.00 C ATOM 0 H ALA A 66 46.763 -5.661 -2.899 1.00 0.00 H new ATOM 0 HA ALA A 66 48.375 -6.371 -0.776 1.00 0.00 H new ATOM 0 HB1 ALA A 66 46.996 -8.428 -0.719 1.00 0.00 H new ATOM 0 HB2 ALA A 66 46.008 -6.977 -1.010 1.00 0.00 H new ATOM 0 HB3 ALA A 66 46.407 -8.067 -2.359 1.00 0.00 H new ATOM 282 N THR A 67 49.216 -7.922 -3.524 1.00 0.00 N ATOM 283 CA THR A 67 50.234 -8.771 -4.128 1.00 0.00 C ATOM 284 C THR A 67 51.579 -8.051 -4.205 1.00 0.00 C ATOM 285 O THR A 67 52.591 -8.649 -4.572 1.00 0.00 O ATOM 286 CB THR A 67 49.799 -9.208 -5.528 1.00 0.00 C ATOM 287 OG1 THR A 67 49.000 -8.211 -6.138 1.00 0.00 O ATOM 288 CG2 THR A 67 49.007 -10.498 -5.534 1.00 0.00 C ATOM 0 H THR A 67 48.577 -7.490 -4.192 1.00 0.00 H new ATOM 0 HA THR A 67 50.352 -9.652 -3.497 1.00 0.00 H new ATOM 0 HB THR A 67 50.725 -9.367 -6.082 1.00 0.00 H new ATOM 0 HG1 THR A 67 48.733 -8.508 -7.033 1.00 0.00 H new ATOM 0 HG21 THR A 67 48.730 -10.750 -6.558 1.00 0.00 H new ATOM 0 HG22 THR A 67 49.614 -11.300 -5.114 1.00 0.00 H new ATOM 0 HG23 THR A 67 48.105 -10.374 -4.934 1.00 0.00 H new ATOM 296 N GLU A 68 51.586 -6.766 -3.864 1.00 0.00 N ATOM 297 CA GLU A 68 52.806 -5.977 -3.904 1.00 0.00 C ATOM 298 C GLU A 68 53.389 -5.789 -2.507 1.00 0.00 C ATOM 299 O GLU A 68 54.084 -4.808 -2.242 1.00 0.00 O ATOM 300 CB GLU A 68 52.539 -4.614 -4.549 1.00 0.00 C ATOM 301 CG GLU A 68 52.950 -4.540 -6.011 1.00 0.00 C ATOM 302 CD GLU A 68 52.411 -5.694 -6.834 1.00 0.00 C ATOM 303 OE1 GLU A 68 52.870 -6.837 -6.627 1.00 0.00 O ATOM 304 OE2 GLU A 68 51.530 -5.455 -7.686 1.00 0.00 O ATOM 0 H GLU A 68 50.760 -6.252 -3.558 1.00 0.00 H new ATOM 0 HA GLU A 68 53.535 -6.520 -4.506 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.477 -4.385 -4.467 1.00 0.00 H new ATOM 0 HB3 GLU A 68 53.075 -3.846 -3.991 1.00 0.00 H new ATOM 0 HG2 GLU A 68 52.596 -3.601 -6.436 1.00 0.00 H new ATOM 0 HG3 GLU A 68 54.038 -4.530 -6.077 1.00 0.00 H new ATOM 311 N LYS A 69 53.105 -6.735 -1.617 1.00 0.00 N ATOM 312 CA LYS A 69 53.609 -6.668 -0.250 1.00 0.00 C ATOM 313 C LYS A 69 55.132 -6.604 -0.241 1.00 0.00 C ATOM 314 O LYS A 69 55.734 -5.923 0.590 1.00 0.00 O ATOM 315 CB LYS A 69 53.132 -7.881 0.552 1.00 0.00 C ATOM 316 CG LYS A 69 53.128 -7.650 2.056 1.00 0.00 C ATOM 317 CD LYS A 69 54.040 -8.631 2.775 1.00 0.00 C ATOM 318 CE LYS A 69 55.430 -8.052 2.978 1.00 0.00 C ATOM 319 NZ LYS A 69 56.398 -9.080 3.454 1.00 0.00 N ATOM 0 H LYS A 69 52.531 -7.554 -1.817 1.00 0.00 H new ATOM 0 HA LYS A 69 53.220 -5.761 0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 69 52.125 -8.146 0.230 1.00 0.00 H new ATOM 0 HB3 LYS A 69 53.774 -8.732 0.325 1.00 0.00 H new ATOM 0 HG2 LYS A 69 53.449 -6.630 2.269 1.00 0.00 H new ATOM 0 HG3 LYS A 69 52.112 -7.750 2.437 1.00 0.00 H new ATOM 0 HD2 LYS A 69 53.608 -8.890 3.742 1.00 0.00 H new ATOM 0 HD3 LYS A 69 54.110 -9.554 2.199 1.00 0.00 H new ATOM 0 HE2 LYS A 69 55.786 -7.626 2.040 1.00 0.00 H new ATOM 0 HE3 LYS A 69 55.382 -7.237 3.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 57.033 -8.658 4.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 55.879 -9.873 3.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 56.958 -9.428 2.650 1.00 0.00 H new ATOM 333 N GLN A 70 55.749 -7.315 -1.179 1.00 0.00 N ATOM 334 CA GLN A 70 57.203 -7.337 -1.287 1.00 0.00 C ATOM 335 C GLN A 70 57.731 -5.973 -1.707 1.00 0.00 C ATOM 336 O GLN A 70 58.662 -5.439 -1.105 1.00 0.00 O ATOM 337 CB GLN A 70 57.648 -8.402 -2.291 1.00 0.00 C ATOM 338 CG GLN A 70 59.126 -8.747 -2.197 1.00 0.00 C ATOM 339 CD GLN A 70 59.490 -9.390 -0.874 1.00 0.00 C ATOM 340 OE1 GLN A 70 58.617 -9.790 -0.103 1.00 0.00 O ATOM 341 NE2 GLN A 70 60.787 -9.493 -0.604 1.00 0.00 N ATOM 0 H GLN A 70 55.265 -7.883 -1.875 1.00 0.00 H new ATOM 0 HA GLN A 70 57.613 -7.583 -0.307 1.00 0.00 H new ATOM 0 HB2 GLN A 70 57.061 -9.307 -2.132 1.00 0.00 H new ATOM 0 HB3 GLN A 70 57.428 -8.053 -3.300 1.00 0.00 H new ATOM 0 HG2 GLN A 70 59.390 -9.423 -3.010 1.00 0.00 H new ATOM 0 HG3 GLN A 70 59.716 -7.841 -2.331 1.00 0.00 H new ATOM 0 HE21 GLN A 70 61.476 -9.148 -1.272 1.00 0.00 H new ATOM 0 HE22 GLN A 70 61.094 -9.917 0.271 1.00 0.00 H new ATOM 350 N ILE A 71 57.122 -5.413 -2.743 1.00 0.00 N ATOM 351 CA ILE A 71 57.517 -4.107 -3.248 1.00 0.00 C ATOM 352 C ILE A 71 57.174 -3.013 -2.243 1.00 0.00 C ATOM 353 O ILE A 71 57.867 -2.001 -2.151 1.00 0.00 O ATOM 354 CB ILE A 71 56.838 -3.793 -4.596 1.00 0.00 C ATOM 355 CG1 ILE A 71 57.111 -4.914 -5.600 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.325 -2.458 -5.141 1.00 0.00 C ATOM 357 CD1 ILE A 71 56.028 -5.970 -5.640 1.00 0.00 C ATOM 0 H ILE A 71 56.350 -5.845 -3.251 1.00 0.00 H new ATOM 0 HA ILE A 71 58.596 -4.134 -3.400 1.00 0.00 H new ATOM 0 HB ILE A 71 55.762 -3.725 -4.435 1.00 0.00 H new ATOM 0 HG12 ILE A 71 57.221 -4.481 -6.594 1.00 0.00 H new ATOM 0 HG13 ILE A 71 58.060 -5.389 -5.352 1.00 0.00 H new ATOM 0 HG21 ILE A 71 56.835 -2.253 -6.093 1.00 0.00 H new ATOM 0 HG22 ILE A 71 57.085 -1.666 -4.431 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.404 -2.497 -5.290 1.00 0.00 H new ATOM 0 HD11 ILE A 71 56.290 -6.732 -6.374 1.00 0.00 H new ATOM 0 HD12 ILE A 71 55.933 -6.431 -4.657 1.00 0.00 H new ATOM 0 HD13 ILE A 71 55.080 -5.509 -5.918 1.00 0.00 H new ATOM 369 N PHE A 72 56.100 -3.226 -1.488 1.00 0.00 N ATOM 370 CA PHE A 72 55.669 -2.258 -0.485 1.00 0.00 C ATOM 371 C PHE A 72 56.687 -2.166 0.647 1.00 0.00 C ATOM 372 O PHE A 72 56.943 -1.086 1.179 1.00 0.00 O ATOM 373 CB PHE A 72 54.296 -2.642 0.073 1.00 0.00 C ATOM 374 CG PHE A 72 53.830 -1.750 1.190 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.549 -0.413 0.956 1.00 0.00 C ATOM 376 CD2 PHE A 72 53.678 -2.247 2.474 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.124 0.410 1.982 1.00 0.00 C ATOM 378 CE2 PHE A 72 53.254 -1.429 3.504 1.00 0.00 C ATOM 379 CZ PHE A 72 52.976 -0.099 3.258 1.00 0.00 C ATOM 0 H PHE A 72 55.514 -4.058 -1.552 1.00 0.00 H new ATOM 0 HA PHE A 72 55.593 -1.282 -0.964 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.564 -2.613 -0.734 1.00 0.00 H new ATOM 0 HB3 PHE A 72 54.334 -3.671 0.432 1.00 0.00 H new ATOM 0 HD1 PHE A 72 53.663 -0.010 -0.039 1.00 0.00 H new ATOM 0 HD2 PHE A 72 53.893 -3.286 2.673 1.00 0.00 H new ATOM 0 HE1 PHE A 72 52.908 1.450 1.786 1.00 0.00 H new ATOM 0 HE2 PHE A 72 53.140 -1.830 4.500 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.644 0.542 4.061 1.00 0.00 H new ATOM 389 N GLU A 73 57.273 -3.304 1.002 1.00 0.00 N ATOM 390 CA GLU A 73 58.268 -3.346 2.061 1.00 0.00 C ATOM 391 C GLU A 73 59.560 -2.714 1.574 1.00 0.00 C ATOM 392 O GLU A 73 60.255 -2.029 2.323 1.00 0.00 O ATOM 393 CB GLU A 73 58.519 -4.789 2.507 1.00 0.00 C ATOM 394 CG GLU A 73 57.723 -5.191 3.737 1.00 0.00 C ATOM 395 CD GLU A 73 58.340 -6.363 4.475 1.00 0.00 C ATOM 396 OE1 GLU A 73 59.545 -6.624 4.273 1.00 0.00 O ATOM 397 OE2 GLU A 73 57.619 -7.020 5.255 1.00 0.00 O ATOM 0 H GLU A 73 57.075 -4.207 0.571 1.00 0.00 H new ATOM 0 HA GLU A 73 57.895 -2.784 2.917 1.00 0.00 H new ATOM 0 HB2 GLU A 73 58.270 -5.463 1.687 1.00 0.00 H new ATOM 0 HB3 GLU A 73 59.581 -4.917 2.714 1.00 0.00 H new ATOM 0 HG2 GLU A 73 57.651 -4.339 4.413 1.00 0.00 H new ATOM 0 HG3 GLU A 73 56.707 -5.449 3.439 1.00 0.00 H new ATOM 404 N ASP A 74 59.867 -2.945 0.303 1.00 0.00 N ATOM 405 CA ASP A 74 61.068 -2.393 -0.297 1.00 0.00 C ATOM 406 C ASP A 74 60.930 -0.885 -0.472 1.00 0.00 C ATOM 407 O ASP A 74 61.855 -0.122 -0.178 1.00 0.00 O ATOM 408 CB ASP A 74 61.348 -3.057 -1.646 1.00 0.00 C ATOM 409 CG ASP A 74 62.281 -4.246 -1.523 1.00 0.00 C ATOM 410 OD1 ASP A 74 62.124 -5.026 -0.560 1.00 0.00 O ATOM 411 OD2 ASP A 74 63.168 -4.398 -2.390 1.00 0.00 O ATOM 0 H ASP A 74 59.300 -3.510 -0.328 1.00 0.00 H new ATOM 0 HA ASP A 74 61.907 -2.593 0.369 1.00 0.00 H new ATOM 0 HB2 ASP A 74 60.407 -3.382 -2.090 1.00 0.00 H new ATOM 0 HB3 ASP A 74 61.785 -2.324 -2.325 1.00 0.00 H new ATOM 416 N HIS A 75 59.764 -0.462 -0.946 1.00 0.00 N ATOM 417 CA HIS A 75 59.489 0.953 -1.158 1.00 0.00 C ATOM 418 C HIS A 75 59.715 1.737 0.127 1.00 0.00 C ATOM 419 O HIS A 75 60.496 2.687 0.162 1.00 0.00 O ATOM 420 CB HIS A 75 58.054 1.145 -1.648 1.00 0.00 C ATOM 421 CG HIS A 75 57.665 2.580 -1.797 1.00 0.00 C ATOM 422 ND1 HIS A 75 57.467 3.203 -3.011 1.00 0.00 N ATOM 423 CD2 HIS A 75 57.441 3.525 -0.850 1.00 0.00 C ATOM 424 CE1 HIS A 75 57.136 4.477 -2.766 1.00 0.00 C ATOM 425 NE2 HIS A 75 57.108 4.716 -1.471 1.00 0.00 N ATOM 0 H HIS A 75 58.992 -1.082 -1.191 1.00 0.00 H new ATOM 0 HA HIS A 75 60.173 1.329 -1.919 1.00 0.00 H new ATOM 0 HB2 HIS A 75 57.935 0.643 -2.608 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.371 0.662 -0.949 1.00 0.00 H new ATOM 0 HD1 HIS A 75 57.557 2.771 -3.931 1.00 0.00 H new ATOM 0 HD2 HIS A 75 57.511 3.372 0.217 1.00 0.00 H new ATOM 0 HE1 HIS A 75 56.921 5.211 -3.529 1.00 0.00 H new ATOM 433 N VAL A 76 59.041 1.314 1.187 1.00 0.00 N ATOM 434 CA VAL A 76 59.183 1.957 2.485 1.00 0.00 C ATOM 435 C VAL A 76 60.635 1.875 2.935 1.00 0.00 C ATOM 436 O VAL A 76 61.181 2.810 3.528 1.00 0.00 O ATOM 437 CB VAL A 76 58.278 1.295 3.541 1.00 0.00 C ATOM 438 CG1 VAL A 76 58.427 1.979 4.893 1.00 0.00 C ATOM 439 CG2 VAL A 76 56.826 1.314 3.086 1.00 0.00 C ATOM 0 H VAL A 76 58.391 0.528 1.173 1.00 0.00 H new ATOM 0 HA VAL A 76 58.880 2.999 2.384 1.00 0.00 H new ATOM 0 HB VAL A 76 58.591 0.257 3.653 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.777 1.492 5.621 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.463 1.906 5.225 1.00 0.00 H new ATOM 0 HG13 VAL A 76 58.148 3.029 4.802 1.00 0.00 H new ATOM 0 HG21 VAL A 76 56.201 0.842 3.844 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.504 2.345 2.940 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.732 0.768 2.147 1.00 0.00 H new ATOM 449 N PHE A 77 61.262 0.746 2.621 1.00 0.00 N ATOM 450 CA PHE A 77 62.659 0.527 2.962 1.00 0.00 C ATOM 451 C PHE A 77 63.515 1.639 2.376 1.00 0.00 C ATOM 452 O PHE A 77 64.538 2.017 2.946 1.00 0.00 O ATOM 453 CB PHE A 77 63.131 -0.834 2.442 1.00 0.00 C ATOM 454 CG PHE A 77 63.559 -1.776 3.530 1.00 0.00 C ATOM 455 CD1 PHE A 77 64.649 -1.480 4.333 1.00 0.00 C ATOM 456 CD2 PHE A 77 62.871 -2.959 3.751 1.00 0.00 C ATOM 457 CE1 PHE A 77 65.045 -2.346 5.335 1.00 0.00 C ATOM 458 CE2 PHE A 77 63.262 -3.828 4.750 1.00 0.00 C ATOM 459 CZ PHE A 77 64.351 -3.522 5.544 1.00 0.00 C ATOM 0 H PHE A 77 60.822 -0.032 2.130 1.00 0.00 H new ATOM 0 HA PHE A 77 62.760 0.535 4.047 1.00 0.00 H new ATOM 0 HB2 PHE A 77 62.326 -1.295 1.870 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.964 -0.683 1.755 1.00 0.00 H new ATOM 0 HD1 PHE A 77 65.195 -0.562 4.174 1.00 0.00 H new ATOM 0 HD2 PHE A 77 62.019 -3.204 3.134 1.00 0.00 H new ATOM 0 HE1 PHE A 77 65.896 -2.103 5.954 1.00 0.00 H new ATOM 0 HE2 PHE A 77 62.717 -4.746 4.911 1.00 0.00 H new ATOM 0 HZ PHE A 77 64.659 -4.201 6.326 1.00 0.00 H new ATOM 469 N CYS A 78 63.081 2.170 1.235 1.00 0.00 N ATOM 470 CA CYS A 78 63.807 3.249 0.587 1.00 0.00 C ATOM 471 C CYS A 78 63.726 4.505 1.431 1.00 0.00 C ATOM 472 O CYS A 78 64.738 5.148 1.707 1.00 0.00 O ATOM 473 CB CYS A 78 63.262 3.508 -0.819 1.00 0.00 C ATOM 474 SG CYS A 78 64.540 3.809 -2.062 1.00 0.00 S ATOM 0 H CYS A 78 62.237 1.871 0.747 1.00 0.00 H new ATOM 0 HA CYS A 78 64.852 2.955 0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 78 62.664 2.651 -1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 78 62.593 4.368 -0.785 1.00 0.00 H new ATOM 0 HG CYS A 78 63.981 4.015 -3.218 1.00 0.00 H new ATOM 480 N HIS A 79 62.521 4.828 1.877 1.00 0.00 N ATOM 481 CA HIS A 79 62.329 5.983 2.735 1.00 0.00 C ATOM 482 C HIS A 79 63.093 5.771 4.036 1.00 0.00 C ATOM 483 O HIS A 79 63.358 6.715 4.779 1.00 0.00 O ATOM 484 CB HIS A 79 60.846 6.198 3.034 1.00 0.00 C ATOM 485 CG HIS A 79 60.040 6.628 1.848 1.00 0.00 C ATOM 486 ND1 HIS A 79 59.987 7.922 1.380 1.00 0.00 N ATOM 487 CD2 HIS A 79 59.225 5.905 1.042 1.00 0.00 C ATOM 488 CE1 HIS A 79 59.152 7.945 0.331 1.00 0.00 C ATOM 489 NE2 HIS A 79 58.663 6.744 0.086 1.00 0.00 N ATOM 0 H HIS A 79 61.669 4.310 1.660 1.00 0.00 H new ATOM 0 HA HIS A 79 62.705 6.869 2.223 1.00 0.00 H new ATOM 0 HB2 HIS A 79 60.428 5.272 3.428 1.00 0.00 H new ATOM 0 HB3 HIS A 79 60.749 6.950 3.817 1.00 0.00 H new ATOM 0 HD2 HIS A 79 59.041 4.844 1.129 1.00 0.00 H new ATOM 0 HE1 HIS A 79 58.911 8.830 -0.239 1.00 0.00 H new ATOM 0 HE2 HIS A 79 58.008 6.485 -0.652 1.00 0.00 H new ATOM 497 N SER A 80 63.451 4.510 4.300 1.00 0.00 N ATOM 498 CA SER A 80 64.191 4.161 5.506 1.00 0.00 C ATOM 499 C SER A 80 65.662 4.543 5.375 1.00 0.00 C ATOM 500 O SER A 80 66.386 4.613 6.369 1.00 0.00 O ATOM 501 CB SER A 80 64.059 2.665 5.797 1.00 0.00 C ATOM 502 OG SER A 80 63.269 2.439 6.952 1.00 0.00 O ATOM 0 H SER A 80 63.238 3.719 3.693 1.00 0.00 H new ATOM 0 HA SER A 80 63.765 4.722 6.338 1.00 0.00 H new ATOM 0 HB2 SER A 80 63.609 2.163 4.941 1.00 0.00 H new ATOM 0 HB3 SER A 80 65.048 2.230 5.938 1.00 0.00 H new ATOM 0 HG SER A 80 63.198 1.475 7.116 1.00 0.00 H new ATOM 508 N LEU A 81 66.100 4.784 4.144 1.00 0.00 N ATOM 509 CA LEU A 81 67.484 5.150 3.887 1.00 0.00 C ATOM 510 C LEU A 81 67.750 6.605 4.257 1.00 0.00 C ATOM 511 O LEU A 81 68.773 6.927 4.860 1.00 0.00 O ATOM 512 CB LEU A 81 67.821 4.907 2.422 1.00 0.00 C ATOM 513 CG LEU A 81 67.542 3.486 1.959 1.00 0.00 C ATOM 514 CD1 LEU A 81 67.192 3.461 0.480 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.738 2.589 2.244 1.00 0.00 C ATOM 0 H LEU A 81 65.515 4.732 3.310 1.00 0.00 H new ATOM 0 HA LEU A 81 68.123 4.525 4.511 1.00 0.00 H new ATOM 0 HB2 LEU A 81 67.247 5.600 1.806 1.00 0.00 H new ATOM 0 HB3 LEU A 81 68.875 5.133 2.258 1.00 0.00 H new ATOM 0 HG LEU A 81 66.686 3.105 2.516 1.00 0.00 H new ATOM 0 HD11 LEU A 81 66.996 2.435 0.170 1.00 0.00 H new ATOM 0 HD12 LEU A 81 66.304 4.068 0.306 1.00 0.00 H new ATOM 0 HD13 LEU A 81 68.025 3.862 -0.098 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.521 1.576 1.906 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.612 2.969 1.715 1.00 0.00 H new ATOM 0 HD23 LEU A 81 68.939 2.579 3.315 1.00 0.00 H new