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 100:sc= -3.13! USER MOD Set 1.2: A 60 CYS SG : rot 180:sc= -1.29 USER MOD Set 1.3: A 75 HIS : no HE2:sc= -3.48 K(o=-13,f=-16) USER MOD Set 1.4: A 79 HIS : no HD1:sc= -5.04! C(o=-13!,f=-20!) USER MOD Single : A 54 CYS SG : rot 29:sc= 0.00145 USER MOD Single : A 56 ASN : amide:sc= -0.783 K(o=-0.78,f=-1.6!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0946 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= 0.0236 X(o=0.024,f=0) USER MOD Single : A 78 CYS SG : rot 180:sc=-0.00344 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N LEU A 53 43.123 -4.089 0.825 1.00 0.00 N ATOM 69 CA LEU A 53 43.498 -4.808 -0.386 1.00 0.00 C ATOM 70 C LEU A 53 44.567 -4.045 -1.163 1.00 0.00 C ATOM 71 O LEU A 53 44.682 -4.184 -2.381 1.00 0.00 O ATOM 72 CB LEU A 53 42.270 -5.037 -1.270 1.00 0.00 C ATOM 73 CG LEU A 53 42.216 -6.397 -1.967 1.00 0.00 C ATOM 74 CD1 LEU A 53 41.687 -7.462 -1.020 1.00 0.00 C ATOM 75 CD2 LEU A 53 41.353 -6.319 -3.217 1.00 0.00 C ATOM 0 HA LEU A 53 43.909 -5.774 -0.093 1.00 0.00 H new ATOM 0 HB2 LEU A 53 41.375 -4.924 -0.658 1.00 0.00 H new ATOM 0 HB3 LEU A 53 42.238 -4.256 -2.029 1.00 0.00 H new ATOM 0 HG LEU A 53 43.228 -6.673 -2.262 1.00 0.00 H new ATOM 0 HD11 LEU A 53 41.656 -8.423 -1.534 1.00 0.00 H new ATOM 0 HD12 LEU A 53 42.343 -7.536 -0.152 1.00 0.00 H new ATOM 0 HD13 LEU A 53 40.683 -7.192 -0.694 1.00 0.00 H new ATOM 0 HD21 LEU A 53 41.325 -7.295 -3.701 1.00 0.00 H new ATOM 0 HD22 LEU A 53 40.341 -6.021 -2.943 1.00 0.00 H new ATOM 0 HD23 LEU A 53 41.774 -5.585 -3.904 1.00 0.00 H new ATOM 87 N CYS A 54 45.347 -3.239 -0.449 1.00 0.00 N ATOM 88 CA CYS A 54 46.407 -2.451 -1.068 1.00 0.00 C ATOM 89 C CYS A 54 47.178 -1.664 -0.014 1.00 0.00 C ATOM 90 O CYS A 54 46.593 -1.140 0.934 1.00 0.00 O ATOM 91 CB CYS A 54 45.820 -1.495 -2.108 1.00 0.00 C ATOM 92 SG CYS A 54 44.523 -0.411 -1.465 1.00 0.00 S ATOM 0 H CYS A 54 45.265 -3.114 0.560 1.00 0.00 H new ATOM 0 HA CYS A 54 47.095 -3.135 -1.564 1.00 0.00 H new ATOM 0 HB2 CYS A 54 46.623 -0.881 -2.516 1.00 0.00 H new ATOM 0 HB3 CYS A 54 45.414 -2.079 -2.934 1.00 0.00 H new ATOM 0 HG CYS A 54 44.731 -0.188 -0.201 1.00 0.00 H new ATOM 98 N PHE A 55 48.494 -1.580 -0.184 1.00 0.00 N ATOM 99 CA PHE A 55 49.340 -0.854 0.757 1.00 0.00 C ATOM 100 C PHE A 55 49.661 0.540 0.229 1.00 0.00 C ATOM 101 O PHE A 55 49.673 0.767 -0.980 1.00 0.00 O ATOM 102 CB PHE A 55 50.633 -1.627 1.016 1.00 0.00 C ATOM 103 CG PHE A 55 50.405 -2.989 1.607 1.00 0.00 C ATOM 104 CD1 PHE A 55 49.525 -3.162 2.662 1.00 0.00 C ATOM 105 CD2 PHE A 55 51.070 -4.096 1.104 1.00 0.00 C ATOM 106 CE1 PHE A 55 49.313 -4.414 3.207 1.00 0.00 C ATOM 107 CE2 PHE A 55 50.862 -5.351 1.645 1.00 0.00 C ATOM 108 CZ PHE A 55 49.981 -5.510 2.697 1.00 0.00 C ATOM 0 H PHE A 55 48.997 -2.005 -0.963 1.00 0.00 H new ATOM 0 HA PHE A 55 48.796 -0.752 1.696 1.00 0.00 H new ATOM 0 HB2 PHE A 55 51.179 -1.733 0.078 1.00 0.00 H new ATOM 0 HB3 PHE A 55 51.265 -1.048 1.689 1.00 0.00 H new ATOM 0 HD1 PHE A 55 48.998 -2.309 3.063 1.00 0.00 H new ATOM 0 HD2 PHE A 55 51.758 -3.977 0.280 1.00 0.00 H new ATOM 0 HE1 PHE A 55 48.626 -4.535 4.031 1.00 0.00 H new ATOM 0 HE2 PHE A 55 51.388 -6.206 1.246 1.00 0.00 H new ATOM 0 HZ PHE A 55 49.815 -6.490 3.120 1.00 0.00 H new ATOM 118 N ASN A 56 49.914 1.473 1.140 1.00 0.00 N ATOM 119 CA ASN A 56 50.228 2.844 0.758 1.00 0.00 C ATOM 120 C ASN A 56 51.446 3.367 1.512 1.00 0.00 C ATOM 121 O ASN A 56 51.549 3.215 2.729 1.00 0.00 O ATOM 122 CB ASN A 56 49.027 3.754 1.017 1.00 0.00 C ATOM 123 CG ASN A 56 48.434 3.551 2.397 1.00 0.00 C ATOM 124 OD1 ASN A 56 49.092 3.032 3.299 1.00 0.00 O ATOM 125 ND2 ASN A 56 47.182 3.961 2.570 1.00 0.00 N ATOM 0 H ASN A 56 49.908 1.305 2.146 1.00 0.00 H new ATOM 0 HA ASN A 56 50.461 2.847 -0.307 1.00 0.00 H new ATOM 0 HB2 ASN A 56 49.332 4.794 0.905 1.00 0.00 H new ATOM 0 HB3 ASN A 56 48.262 3.564 0.264 1.00 0.00 H new ATOM 0 HD21 ASN A 56 46.730 3.851 3.478 1.00 0.00 H new ATOM 0 HD22 ASN A 56 46.673 4.386 1.795 1.00 0.00 H new ATOM 132 N CYS A 57 52.363 3.988 0.778 1.00 0.00 N ATOM 133 CA CYS A 57 53.573 4.545 1.370 1.00 0.00 C ATOM 134 C CYS A 57 53.289 5.925 1.966 1.00 0.00 C ATOM 135 O CYS A 57 52.990 6.870 1.237 1.00 0.00 O ATOM 136 CB CYS A 57 54.680 4.643 0.316 1.00 0.00 C ATOM 137 SG CYS A 57 56.174 5.523 0.879 1.00 0.00 S ATOM 0 H CYS A 57 52.290 4.118 -0.231 1.00 0.00 H new ATOM 0 HA CYS A 57 53.905 3.883 2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 57 54.960 3.636 0.006 1.00 0.00 H new ATOM 0 HB3 CYS A 57 54.284 5.149 -0.564 1.00 0.00 H new ATOM 0 HG CYS A 57 57.085 4.659 1.217 1.00 0.00 H new ATOM 142 N PRO A 58 53.376 6.062 3.301 1.00 0.00 N ATOM 143 CA PRO A 58 53.120 7.335 3.980 1.00 0.00 C ATOM 144 C PRO A 58 54.218 8.367 3.733 1.00 0.00 C ATOM 145 O PRO A 58 54.050 9.545 4.047 1.00 0.00 O ATOM 146 CB PRO A 58 53.076 6.963 5.472 1.00 0.00 C ATOM 147 CG PRO A 58 53.085 5.470 5.526 1.00 0.00 C ATOM 148 CD PRO A 58 53.721 5.000 4.253 1.00 0.00 C ATOM 0 HA PRO A 58 52.202 7.796 3.614 1.00 0.00 H new ATOM 0 HB2 PRO A 58 53.933 7.378 6.003 1.00 0.00 H new ATOM 0 HB3 PRO A 58 52.182 7.365 5.948 1.00 0.00 H new ATOM 0 HG2 PRO A 58 53.645 5.117 6.392 1.00 0.00 H new ATOM 0 HG3 PRO A 58 52.072 5.079 5.620 1.00 0.00 H new ATOM 0 HD2 PRO A 58 54.800 4.887 4.358 1.00 0.00 H new ATOM 0 HD3 PRO A 58 53.329 4.033 3.939 1.00 0.00 H new ATOM 156 N ILE A 59 55.346 7.921 3.185 1.00 0.00 N ATOM 157 CA ILE A 59 56.462 8.820 2.922 1.00 0.00 C ATOM 158 C ILE A 59 56.232 9.661 1.667 1.00 0.00 C ATOM 159 O ILE A 59 56.324 10.888 1.715 1.00 0.00 O ATOM 160 CB ILE A 59 57.783 8.043 2.777 1.00 0.00 C ATOM 161 CG1 ILE A 59 57.989 7.112 3.975 1.00 0.00 C ATOM 162 CG2 ILE A 59 58.952 9.009 2.643 1.00 0.00 C ATOM 163 CD1 ILE A 59 57.691 5.660 3.669 1.00 0.00 C ATOM 0 H ILE A 59 55.509 6.950 2.917 1.00 0.00 H new ATOM 0 HA ILE A 59 56.530 9.488 3.781 1.00 0.00 H new ATOM 0 HB ILE A 59 57.732 7.435 1.874 1.00 0.00 H new ATOM 0 HG12 ILE A 59 59.020 7.198 4.319 1.00 0.00 H new ATOM 0 HG13 ILE A 59 57.350 7.441 4.795 1.00 0.00 H new ATOM 0 HG21 ILE A 59 59.880 8.446 2.541 1.00 0.00 H new ATOM 0 HG22 ILE A 59 58.808 9.634 1.762 1.00 0.00 H new ATOM 0 HG23 ILE A 59 59.006 9.640 3.530 1.00 0.00 H new ATOM 0 HD11 ILE A 59 57.858 5.058 4.562 1.00 0.00 H new ATOM 0 HD12 ILE A 59 56.652 5.560 3.353 1.00 0.00 H new ATOM 0 HD13 ILE A 59 58.348 5.314 2.871 1.00 0.00 H new ATOM 175 N CYS A 60 55.935 9.009 0.543 1.00 0.00 N ATOM 176 CA CYS A 60 55.701 9.735 -0.705 1.00 0.00 C ATOM 177 C CYS A 60 54.272 9.541 -1.221 1.00 0.00 C ATOM 178 O CYS A 60 53.863 10.198 -2.179 1.00 0.00 O ATOM 179 CB CYS A 60 56.714 9.309 -1.771 1.00 0.00 C ATOM 180 SG CYS A 60 56.401 7.668 -2.491 1.00 0.00 S ATOM 0 H CYS A 60 55.852 7.995 0.470 1.00 0.00 H new ATOM 0 HA CYS A 60 55.832 10.796 -0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 60 56.714 10.049 -2.571 1.00 0.00 H new ATOM 0 HB3 CYS A 60 57.711 9.315 -1.331 1.00 0.00 H new ATOM 0 HG CYS A 60 57.311 7.404 -3.381 1.00 0.00 H new ATOM 185 N ASP A 61 53.517 8.646 -0.580 1.00 0.00 N ATOM 186 CA ASP A 61 52.127 8.369 -0.962 1.00 0.00 C ATOM 187 C ASP A 61 52.038 7.309 -2.058 1.00 0.00 C ATOM 188 O ASP A 61 51.016 7.196 -2.735 1.00 0.00 O ATOM 189 CB ASP A 61 51.417 9.649 -1.418 1.00 0.00 C ATOM 190 CG ASP A 61 49.983 9.719 -0.930 1.00 0.00 C ATOM 191 OD1 ASP A 61 49.242 8.732 -1.119 1.00 0.00 O ATOM 192 OD2 ASP A 61 49.602 10.764 -0.360 1.00 0.00 O ATOM 0 H ASP A 61 53.847 8.096 0.213 1.00 0.00 H new ATOM 0 HA ASP A 61 51.627 7.981 -0.075 1.00 0.00 H new ATOM 0 HB2 ASP A 61 51.966 10.516 -1.051 1.00 0.00 H new ATOM 0 HB3 ASP A 61 51.431 9.701 -2.507 1.00 0.00 H new ATOM 197 N LYS A 62 53.099 6.525 -2.225 1.00 0.00 N ATOM 198 CA LYS A 62 53.109 5.472 -3.235 1.00 0.00 C ATOM 199 C LYS A 62 52.266 4.286 -2.775 1.00 0.00 C ATOM 200 O LYS A 62 52.566 3.655 -1.763 1.00 0.00 O ATOM 201 CB LYS A 62 54.543 5.017 -3.525 1.00 0.00 C ATOM 202 CG LYS A 62 54.635 3.896 -4.548 1.00 0.00 C ATOM 203 CD LYS A 62 54.763 4.441 -5.962 1.00 0.00 C ATOM 204 CE LYS A 62 55.461 3.451 -6.880 1.00 0.00 C ATOM 205 NZ LYS A 62 56.904 3.777 -7.057 1.00 0.00 N ATOM 0 H LYS A 62 53.957 6.598 -1.678 1.00 0.00 H new ATOM 0 HA LYS A 62 52.679 5.874 -4.153 1.00 0.00 H new ATOM 0 HB2 LYS A 62 55.120 5.870 -3.882 1.00 0.00 H new ATOM 0 HB3 LYS A 62 55.005 4.686 -2.595 1.00 0.00 H new ATOM 0 HG2 LYS A 62 55.494 3.265 -4.321 1.00 0.00 H new ATOM 0 HG3 LYS A 62 53.749 3.265 -4.479 1.00 0.00 H new ATOM 0 HD2 LYS A 62 53.773 4.668 -6.356 1.00 0.00 H new ATOM 0 HD3 LYS A 62 55.321 5.377 -5.943 1.00 0.00 H new ATOM 0 HE2 LYS A 62 55.364 2.446 -6.470 1.00 0.00 H new ATOM 0 HE3 LYS A 62 54.968 3.448 -7.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 57.343 3.078 -7.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 56.997 4.726 -7.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 57.381 3.755 -6.133 1.00 0.00 H new ATOM 219 N ILE A 63 51.200 3.994 -3.516 1.00 0.00 N ATOM 220 CA ILE A 63 50.307 2.893 -3.168 1.00 0.00 C ATOM 221 C ILE A 63 50.413 1.738 -4.159 1.00 0.00 C ATOM 222 O ILE A 63 50.590 1.944 -5.360 1.00 0.00 O ATOM 223 CB ILE A 63 48.839 3.362 -3.109 1.00 0.00 C ATOM 224 CG1 ILE A 63 48.729 4.675 -2.330 1.00 0.00 C ATOM 225 CG2 ILE A 63 47.963 2.290 -2.477 1.00 0.00 C ATOM 226 CD1 ILE A 63 48.647 5.898 -3.219 1.00 0.00 C ATOM 0 H ILE A 63 50.934 4.503 -4.359 1.00 0.00 H new ATOM 0 HA ILE A 63 50.620 2.544 -2.184 1.00 0.00 H new ATOM 0 HB ILE A 63 48.489 3.535 -4.127 1.00 0.00 H new ATOM 0 HG12 ILE A 63 47.845 4.638 -1.694 1.00 0.00 H new ATOM 0 HG13 ILE A 63 49.592 4.771 -1.671 1.00 0.00 H new ATOM 0 HG21 ILE A 63 46.930 2.637 -2.443 1.00 0.00 H new ATOM 0 HG22 ILE A 63 48.020 1.377 -3.070 1.00 0.00 H new ATOM 0 HG23 ILE A 63 48.311 2.086 -1.464 1.00 0.00 H new ATOM 0 HD11 ILE A 63 48.571 6.793 -2.601 1.00 0.00 H new ATOM 0 HD12 ILE A 63 49.543 5.959 -3.837 1.00 0.00 H new ATOM 0 HD13 ILE A 63 47.768 5.824 -3.860 1.00 0.00 H new ATOM 238 N PHE A 64 50.288 0.519 -3.640 1.00 0.00 N ATOM 239 CA PHE A 64 50.351 -0.685 -4.462 1.00 0.00 C ATOM 240 C PHE A 64 49.339 -1.715 -3.965 1.00 0.00 C ATOM 241 O PHE A 64 48.759 -1.556 -2.891 1.00 0.00 O ATOM 242 CB PHE A 64 51.760 -1.297 -4.453 1.00 0.00 C ATOM 243 CG PHE A 64 52.829 -0.403 -3.886 1.00 0.00 C ATOM 244 CD1 PHE A 64 52.816 -0.047 -2.547 1.00 0.00 C ATOM 245 CD2 PHE A 64 53.852 0.069 -4.691 1.00 0.00 C ATOM 246 CE1 PHE A 64 53.803 0.766 -2.023 1.00 0.00 C ATOM 247 CE2 PHE A 64 54.841 0.883 -4.173 1.00 0.00 C ATOM 248 CZ PHE A 64 54.817 1.232 -2.836 1.00 0.00 C ATOM 0 H PHE A 64 50.141 0.339 -2.647 1.00 0.00 H new ATOM 0 HA PHE A 64 50.109 -0.401 -5.486 1.00 0.00 H new ATOM 0 HB2 PHE A 64 51.736 -2.222 -3.877 1.00 0.00 H new ATOM 0 HB3 PHE A 64 52.032 -1.564 -5.474 1.00 0.00 H new ATOM 0 HD1 PHE A 64 52.026 -0.409 -1.906 1.00 0.00 H new ATOM 0 HD2 PHE A 64 53.877 -0.202 -5.736 1.00 0.00 H new ATOM 0 HE1 PHE A 64 53.781 1.037 -0.978 1.00 0.00 H new ATOM 0 HE2 PHE A 64 55.632 1.246 -4.812 1.00 0.00 H new ATOM 0 HZ PHE A 64 55.589 1.867 -2.428 1.00 0.00 H new ATOM 258 N PRO A 65 49.115 -2.790 -4.739 1.00 0.00 N ATOM 259 CA PRO A 65 48.167 -3.846 -4.366 1.00 0.00 C ATOM 260 C PRO A 65 48.570 -4.555 -3.077 1.00 0.00 C ATOM 261 O PRO A 65 49.705 -4.434 -2.619 1.00 0.00 O ATOM 262 CB PRO A 65 48.217 -4.821 -5.550 1.00 0.00 C ATOM 263 CG PRO A 65 48.825 -4.048 -6.671 1.00 0.00 C ATOM 264 CD PRO A 65 49.760 -3.062 -6.032 1.00 0.00 C ATOM 0 HA PRO A 65 47.172 -3.444 -4.175 1.00 0.00 H new ATOM 0 HB2 PRO A 65 48.814 -5.701 -5.310 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.219 -5.174 -5.811 1.00 0.00 H new ATOM 0 HG2 PRO A 65 49.360 -4.707 -7.355 1.00 0.00 H new ATOM 0 HG3 PRO A 65 48.059 -3.538 -7.254 1.00 0.00 H new ATOM 0 HD2 PRO A 65 50.760 -3.477 -5.906 1.00 0.00 H new ATOM 0 HD3 PRO A 65 49.864 -2.157 -6.630 1.00 0.00 H new ATOM 272 N ALA A 66 47.631 -5.296 -2.497 1.00 0.00 N ATOM 273 CA ALA A 66 47.888 -6.025 -1.261 1.00 0.00 C ATOM 274 C ALA A 66 48.905 -7.139 -1.479 1.00 0.00 C ATOM 275 O ALA A 66 49.636 -7.513 -0.563 1.00 0.00 O ATOM 276 CB ALA A 66 46.590 -6.594 -0.706 1.00 0.00 C ATOM 0 H ALA A 66 46.686 -5.407 -2.863 1.00 0.00 H new ATOM 0 HA ALA A 66 48.306 -5.326 -0.537 1.00 0.00 H new ATOM 0 HB1 ALA A 66 46.796 -7.136 0.217 1.00 0.00 H new ATOM 0 HB2 ALA A 66 45.894 -5.780 -0.502 1.00 0.00 H new ATOM 0 HB3 ALA A 66 46.149 -7.274 -1.435 1.00 0.00 H new ATOM 282 N THR A 67 48.950 -7.663 -2.701 1.00 0.00 N ATOM 283 CA THR A 67 49.883 -8.731 -3.042 1.00 0.00 C ATOM 284 C THR A 67 51.289 -8.183 -3.278 1.00 0.00 C ATOM 285 O THR A 67 52.223 -8.942 -3.541 1.00 0.00 O ATOM 286 CB THR A 67 49.399 -9.478 -4.286 1.00 0.00 C ATOM 287 OG1 THR A 67 48.625 -8.626 -5.113 1.00 0.00 O ATOM 288 CG2 THR A 67 48.560 -10.695 -3.965 1.00 0.00 C ATOM 0 H THR A 67 48.351 -7.365 -3.471 1.00 0.00 H new ATOM 0 HA THR A 67 49.924 -9.422 -2.200 1.00 0.00 H new ATOM 0 HB THR A 67 50.304 -9.807 -4.796 1.00 0.00 H new ATOM 0 HG1 THR A 67 48.326 -9.121 -5.904 1.00 0.00 H new ATOM 0 HG21 THR A 67 48.250 -11.178 -4.892 1.00 0.00 H new ATOM 0 HG22 THR A 67 49.147 -11.395 -3.370 1.00 0.00 H new ATOM 0 HG23 THR A 67 47.678 -10.391 -3.402 1.00 0.00 H new ATOM 296 N GLU A 68 51.437 -6.863 -3.188 1.00 0.00 N ATOM 297 CA GLU A 68 52.727 -6.225 -3.398 1.00 0.00 C ATOM 298 C GLU A 68 53.439 -5.975 -2.072 1.00 0.00 C ATOM 299 O GLU A 68 54.211 -5.026 -1.941 1.00 0.00 O ATOM 300 CB GLU A 68 52.546 -4.905 -4.152 1.00 0.00 C ATOM 301 CG GLU A 68 53.583 -4.678 -5.240 1.00 0.00 C ATOM 302 CD GLU A 68 53.008 -4.836 -6.635 1.00 0.00 C ATOM 303 OE1 GLU A 68 52.359 -5.869 -6.895 1.00 0.00 O ATOM 304 OE2 GLU A 68 53.209 -3.925 -7.466 1.00 0.00 O ATOM 0 H GLU A 68 50.677 -6.218 -2.971 1.00 0.00 H new ATOM 0 HA GLU A 68 53.344 -6.897 -3.994 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.552 -4.885 -4.599 1.00 0.00 H new ATOM 0 HB3 GLU A 68 52.592 -4.081 -3.440 1.00 0.00 H new ATOM 0 HG2 GLU A 68 54.002 -3.677 -5.135 1.00 0.00 H new ATOM 0 HG3 GLU A 68 54.404 -5.383 -5.107 1.00 0.00 H new ATOM 311 N LYS A 69 53.172 -6.829 -1.087 1.00 0.00 N ATOM 312 CA LYS A 69 53.787 -6.697 0.230 1.00 0.00 C ATOM 313 C LYS A 69 55.309 -6.635 0.123 1.00 0.00 C ATOM 314 O LYS A 69 55.977 -6.039 0.970 1.00 0.00 O ATOM 315 CB LYS A 69 53.371 -7.864 1.132 1.00 0.00 C ATOM 316 CG LYS A 69 54.013 -9.193 0.760 1.00 0.00 C ATOM 317 CD LYS A 69 53.451 -9.741 -0.541 1.00 0.00 C ATOM 318 CE LYS A 69 53.885 -11.180 -0.774 1.00 0.00 C ATOM 319 NZ LYS A 69 55.189 -11.257 -1.490 1.00 0.00 N ATOM 0 H LYS A 69 52.534 -7.620 -1.176 1.00 0.00 H new ATOM 0 HA LYS A 69 53.437 -5.764 0.672 1.00 0.00 H new ATOM 0 HB2 LYS A 69 53.630 -7.623 2.163 1.00 0.00 H new ATOM 0 HB3 LYS A 69 52.287 -7.972 1.092 1.00 0.00 H new ATOM 0 HG2 LYS A 69 55.091 -9.063 0.665 1.00 0.00 H new ATOM 0 HG3 LYS A 69 53.848 -9.914 1.561 1.00 0.00 H new ATOM 0 HD2 LYS A 69 52.363 -9.687 -0.519 1.00 0.00 H new ATOM 0 HD3 LYS A 69 53.784 -9.120 -1.373 1.00 0.00 H new ATOM 0 HE2 LYS A 69 53.965 -11.695 0.183 1.00 0.00 H new ATOM 0 HE3 LYS A 69 53.122 -11.700 -1.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 55.450 -12.254 -1.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 55.106 -10.788 -2.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 55.923 -10.783 -0.926 1.00 0.00 H new ATOM 333 N GLN A 70 55.851 -7.253 -0.922 1.00 0.00 N ATOM 334 CA GLN A 70 57.294 -7.265 -1.137 1.00 0.00 C ATOM 335 C GLN A 70 57.793 -5.883 -1.546 1.00 0.00 C ATOM 336 O GLN A 70 58.830 -5.417 -1.074 1.00 0.00 O ATOM 337 CB GLN A 70 57.661 -8.295 -2.210 1.00 0.00 C ATOM 338 CG GLN A 70 58.440 -9.484 -1.671 1.00 0.00 C ATOM 339 CD GLN A 70 59.908 -9.442 -2.054 1.00 0.00 C ATOM 340 OE1 GLN A 70 60.388 -10.286 -2.811 1.00 0.00 O ATOM 341 NE2 GLN A 70 60.627 -8.456 -1.531 1.00 0.00 N ATOM 0 H GLN A 70 55.314 -7.751 -1.632 1.00 0.00 H new ATOM 0 HA GLN A 70 57.776 -7.541 -0.199 1.00 0.00 H new ATOM 0 HB2 GLN A 70 56.748 -8.654 -2.684 1.00 0.00 H new ATOM 0 HB3 GLN A 70 58.251 -7.806 -2.985 1.00 0.00 H new ATOM 0 HG2 GLN A 70 58.352 -9.509 -0.585 1.00 0.00 H new ATOM 0 HG3 GLN A 70 57.996 -10.405 -2.048 1.00 0.00 H new ATOM 0 HE21 GLN A 70 60.187 -7.779 -0.908 1.00 0.00 H new ATOM 0 HE22 GLN A 70 61.619 -8.376 -1.752 1.00 0.00 H new ATOM 350 N ILE A 71 57.042 -5.236 -2.428 1.00 0.00 N ATOM 351 CA ILE A 71 57.396 -3.907 -2.909 1.00 0.00 C ATOM 352 C ILE A 71 57.012 -2.834 -1.896 1.00 0.00 C ATOM 353 O ILE A 71 57.666 -1.798 -1.800 1.00 0.00 O ATOM 354 CB ILE A 71 56.718 -3.599 -4.255 1.00 0.00 C ATOM 355 CG1 ILE A 71 56.963 -4.740 -5.243 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.232 -2.283 -4.820 1.00 0.00 C ATOM 357 CD1 ILE A 71 56.262 -4.551 -6.568 1.00 0.00 C ATOM 0 H ILE A 71 56.181 -5.612 -2.826 1.00 0.00 H new ATOM 0 HA ILE A 71 58.477 -3.898 -3.047 1.00 0.00 H new ATOM 0 HB ILE A 71 55.644 -3.506 -4.092 1.00 0.00 H new ATOM 0 HG12 ILE A 71 58.035 -4.834 -5.418 1.00 0.00 H new ATOM 0 HG13 ILE A 71 56.630 -5.676 -4.795 1.00 0.00 H new ATOM 0 HG21 ILE A 71 56.742 -2.080 -5.772 1.00 0.00 H new ATOM 0 HG22 ILE A 71 57.013 -1.476 -4.120 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.309 -2.349 -4.973 1.00 0.00 H new ATOM 0 HD11 ILE A 71 56.480 -5.398 -7.219 1.00 0.00 H new ATOM 0 HD12 ILE A 71 55.186 -4.487 -6.405 1.00 0.00 H new ATOM 0 HD13 ILE A 71 56.613 -3.632 -7.038 1.00 0.00 H new ATOM 369 N PHE A 72 55.945 -3.087 -1.147 1.00 0.00 N ATOM 370 CA PHE A 72 55.476 -2.139 -0.143 1.00 0.00 C ATOM 371 C PHE A 72 56.477 -2.026 1.003 1.00 0.00 C ATOM 372 O PHE A 72 56.760 -0.930 1.492 1.00 0.00 O ATOM 373 CB PHE A 72 54.106 -2.571 0.392 1.00 0.00 C ATOM 374 CG PHE A 72 53.637 -1.777 1.580 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.705 -0.393 1.576 1.00 0.00 C ATOM 376 CD2 PHE A 72 53.127 -2.416 2.699 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.274 0.339 2.666 1.00 0.00 C ATOM 378 CE2 PHE A 72 52.695 -1.689 3.792 1.00 0.00 C ATOM 379 CZ PHE A 72 52.769 -0.310 3.775 1.00 0.00 C ATOM 0 H PHE A 72 55.389 -3.939 -1.216 1.00 0.00 H new ATOM 0 HA PHE A 72 55.380 -1.160 -0.613 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.370 -2.480 -0.407 1.00 0.00 H new ATOM 0 HB3 PHE A 72 54.150 -3.625 0.666 1.00 0.00 H new ATOM 0 HD1 PHE A 72 54.099 0.120 0.711 1.00 0.00 H new ATOM 0 HD2 PHE A 72 53.066 -3.494 2.717 1.00 0.00 H new ATOM 0 HE1 PHE A 72 53.332 1.417 2.650 1.00 0.00 H new ATOM 0 HE2 PHE A 72 52.300 -2.199 4.658 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.432 0.260 4.628 1.00 0.00 H new ATOM 389 N GLU A 73 57.015 -3.166 1.422 1.00 0.00 N ATOM 390 CA GLU A 73 57.985 -3.199 2.504 1.00 0.00 C ATOM 391 C GLU A 73 59.339 -2.724 2.009 1.00 0.00 C ATOM 392 O GLU A 73 60.055 -2.015 2.714 1.00 0.00 O ATOM 393 CB GLU A 73 58.100 -4.612 3.078 1.00 0.00 C ATOM 394 CG GLU A 73 58.540 -5.650 2.059 1.00 0.00 C ATOM 395 CD GLU A 73 60.035 -5.898 2.087 1.00 0.00 C ATOM 396 OE1 GLU A 73 60.778 -4.998 2.532 1.00 0.00 O ATOM 397 OE2 GLU A 73 60.463 -6.993 1.664 1.00 0.00 O ATOM 0 H GLU A 73 56.794 -4.080 1.026 1.00 0.00 H new ATOM 0 HA GLU A 73 57.644 -2.530 3.294 1.00 0.00 H new ATOM 0 HB2 GLU A 73 58.811 -4.602 3.904 1.00 0.00 H new ATOM 0 HB3 GLU A 73 57.135 -4.907 3.491 1.00 0.00 H new ATOM 0 HG2 GLU A 73 58.017 -6.587 2.251 1.00 0.00 H new ATOM 0 HG3 GLU A 73 58.249 -5.321 1.062 1.00 0.00 H new ATOM 404 N ASP A 74 59.677 -3.111 0.786 1.00 0.00 N ATOM 405 CA ASP A 74 60.942 -2.715 0.192 1.00 0.00 C ATOM 406 C ASP A 74 60.929 -1.227 -0.139 1.00 0.00 C ATOM 407 O ASP A 74 61.918 -0.518 0.064 1.00 0.00 O ATOM 408 CB ASP A 74 61.222 -3.533 -1.070 1.00 0.00 C ATOM 409 CG ASP A 74 61.946 -4.829 -0.771 1.00 0.00 C ATOM 410 OD1 ASP A 74 61.276 -5.805 -0.371 1.00 0.00 O ATOM 411 OD2 ASP A 74 63.183 -4.871 -0.937 1.00 0.00 O ATOM 0 H ASP A 74 59.093 -3.697 0.189 1.00 0.00 H new ATOM 0 HA ASP A 74 61.736 -2.907 0.914 1.00 0.00 H new ATOM 0 HB2 ASP A 74 60.280 -3.754 -1.572 1.00 0.00 H new ATOM 0 HB3 ASP A 74 61.819 -2.937 -1.760 1.00 0.00 H new ATOM 416 N HIS A 75 59.793 -0.763 -0.645 1.00 0.00 N ATOM 417 CA HIS A 75 59.628 0.636 -1.005 1.00 0.00 C ATOM 418 C HIS A 75 59.842 1.528 0.208 1.00 0.00 C ATOM 419 O HIS A 75 60.681 2.428 0.193 1.00 0.00 O ATOM 420 CB HIS A 75 58.237 0.867 -1.594 1.00 0.00 C ATOM 421 CG HIS A 75 57.972 2.293 -1.949 1.00 0.00 C ATOM 422 ND1 HIS A 75 57.776 2.743 -3.237 1.00 0.00 N ATOM 423 CD2 HIS A 75 57.877 3.386 -1.151 1.00 0.00 C ATOM 424 CE1 HIS A 75 57.574 4.066 -3.181 1.00 0.00 C ATOM 425 NE2 HIS A 75 57.627 4.496 -1.937 1.00 0.00 N ATOM 0 H HIS A 75 58.969 -1.340 -0.815 1.00 0.00 H new ATOM 0 HA HIS A 75 60.375 0.892 -1.756 1.00 0.00 H new ATOM 0 HB2 HIS A 75 58.121 0.251 -2.486 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.487 0.534 -0.877 1.00 0.00 H new ATOM 0 HD1 HIS A 75 57.783 2.171 -4.082 1.00 0.00 H new ATOM 0 HD2 HIS A 75 57.980 3.389 -0.076 1.00 0.00 H new ATOM 0 HE1 HIS A 75 57.392 4.695 -4.040 1.00 0.00 H new ATOM 433 N VAL A 76 59.090 1.257 1.267 1.00 0.00 N ATOM 434 CA VAL A 76 59.213 2.021 2.499 1.00 0.00 C ATOM 435 C VAL A 76 60.627 1.890 3.050 1.00 0.00 C ATOM 436 O VAL A 76 61.199 2.843 3.586 1.00 0.00 O ATOM 437 CB VAL A 76 58.205 1.540 3.561 1.00 0.00 C ATOM 438 CG1 VAL A 76 58.288 2.402 4.813 1.00 0.00 C ATOM 439 CG2 VAL A 76 56.793 1.543 2.997 1.00 0.00 C ATOM 0 H VAL A 76 58.390 0.515 1.297 1.00 0.00 H new ATOM 0 HA VAL A 76 58.999 3.065 2.268 1.00 0.00 H new ATOM 0 HB VAL A 76 58.461 0.517 3.837 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.568 2.045 5.549 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.293 2.342 5.230 1.00 0.00 H new ATOM 0 HG13 VAL A 76 58.062 3.437 4.558 1.00 0.00 H new ATOM 0 HG21 VAL A 76 56.095 1.200 3.761 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.526 2.554 2.689 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.744 0.877 2.136 1.00 0.00 H new ATOM 449 N PHE A 77 61.192 0.698 2.890 1.00 0.00 N ATOM 450 CA PHE A 77 62.547 0.428 3.348 1.00 0.00 C ATOM 451 C PHE A 77 63.512 1.425 2.729 1.00 0.00 C ATOM 452 O PHE A 77 64.477 1.849 3.365 1.00 0.00 O ATOM 453 CB PHE A 77 62.961 -1.001 2.988 1.00 0.00 C ATOM 454 CG PHE A 77 63.266 -1.857 4.185 1.00 0.00 C ATOM 455 CD1 PHE A 77 62.245 -2.318 5.000 1.00 0.00 C ATOM 456 CD2 PHE A 77 64.572 -2.200 4.493 1.00 0.00 C ATOM 457 CE1 PHE A 77 62.521 -3.106 6.100 1.00 0.00 C ATOM 458 CE2 PHE A 77 64.854 -2.986 5.593 1.00 0.00 C ATOM 459 CZ PHE A 77 63.828 -3.441 6.398 1.00 0.00 C ATOM 0 H PHE A 77 60.731 -0.096 2.446 1.00 0.00 H new ATOM 0 HA PHE A 77 62.576 0.532 4.433 1.00 0.00 H new ATOM 0 HB2 PHE A 77 62.162 -1.468 2.412 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.840 -0.965 2.344 1.00 0.00 H new ATOM 0 HD1 PHE A 77 61.222 -2.058 4.773 1.00 0.00 H new ATOM 0 HD2 PHE A 77 65.379 -1.849 3.866 1.00 0.00 H new ATOM 0 HE1 PHE A 77 61.716 -3.460 6.727 1.00 0.00 H new ATOM 0 HE2 PHE A 77 65.877 -3.245 5.824 1.00 0.00 H new ATOM 0 HZ PHE A 77 64.047 -4.057 7.258 1.00 0.00 H new ATOM 469 N CYS A 78 63.238 1.805 1.485 1.00 0.00 N ATOM 470 CA CYS A 78 64.083 2.765 0.792 1.00 0.00 C ATOM 471 C CYS A 78 64.027 4.107 1.493 1.00 0.00 C ATOM 472 O CYS A 78 65.061 4.710 1.783 1.00 0.00 O ATOM 473 CB CYS A 78 63.667 2.903 -0.673 1.00 0.00 C ATOM 474 SG CYS A 78 65.054 3.080 -1.820 1.00 0.00 S ATOM 0 H CYS A 78 62.444 1.465 0.942 1.00 0.00 H new ATOM 0 HA CYS A 78 65.110 2.400 0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 78 63.083 2.028 -0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 78 63.013 3.769 -0.774 1.00 0.00 H new ATOM 0 HG CYS A 78 64.602 3.188 -3.034 1.00 0.00 H new ATOM 480 N HIS A 79 62.820 4.556 1.803 1.00 0.00 N ATOM 481 CA HIS A 79 62.654 5.810 2.518 1.00 0.00 C ATOM 482 C HIS A 79 63.302 5.690 3.893 1.00 0.00 C ATOM 483 O HIS A 79 63.583 6.691 4.553 1.00 0.00 O ATOM 484 CB HIS A 79 61.174 6.158 2.675 1.00 0.00 C ATOM 485 CG HIS A 79 60.494 6.511 1.390 1.00 0.00 C ATOM 486 ND1 HIS A 79 60.599 7.738 0.771 1.00 0.00 N ATOM 487 CD2 HIS A 79 59.664 5.772 0.616 1.00 0.00 C ATOM 488 CE1 HIS A 79 59.841 7.705 -0.335 1.00 0.00 C ATOM 489 NE2 HIS A 79 59.252 6.533 -0.474 1.00 0.00 N ATOM 0 H HIS A 79 61.950 4.076 1.573 1.00 0.00 H new ATOM 0 HA HIS A 79 63.132 6.606 1.947 1.00 0.00 H new ATOM 0 HB2 HIS A 79 60.658 5.311 3.127 1.00 0.00 H new ATOM 0 HB3 HIS A 79 61.079 6.995 3.367 1.00 0.00 H new ATOM 0 HD2 HIS A 79 59.368 4.752 0.814 1.00 0.00 H new ATOM 0 HE1 HIS A 79 59.728 8.530 -1.022 1.00 0.00 H new ATOM 0 HE2 HIS A 79 58.625 6.244 -1.225 1.00 0.00 H new ATOM 497 N SER A 80 63.539 4.445 4.314 1.00 0.00 N ATOM 498 CA SER A 80 64.158 4.177 5.606 1.00 0.00 C ATOM 499 C SER A 80 65.660 4.433 5.562 1.00 0.00 C ATOM 500 O SER A 80 66.308 4.548 6.602 1.00 0.00 O ATOM 501 CB SER A 80 63.886 2.734 6.036 1.00 0.00 C ATOM 502 OG SER A 80 63.623 2.657 7.426 1.00 0.00 O ATOM 0 H SER A 80 63.310 3.609 3.776 1.00 0.00 H new ATOM 0 HA SER A 80 63.718 4.857 6.335 1.00 0.00 H new ATOM 0 HB2 SER A 80 63.036 2.340 5.479 1.00 0.00 H new ATOM 0 HB3 SER A 80 64.745 2.110 5.790 1.00 0.00 H new ATOM 0 HG SER A 80 63.451 1.725 7.675 1.00 0.00 H new ATOM 508 N LEU A 81 66.209 4.514 4.357 1.00 0.00 N ATOM 509 CA LEU A 81 67.635 4.748 4.185 1.00 0.00 C ATOM 510 C LEU A 81 67.992 6.212 4.423 1.00 0.00 C ATOM 511 O LEU A 81 69.118 6.534 4.799 1.00 0.00 O ATOM 512 CB LEU A 81 68.067 4.318 2.789 1.00 0.00 C ATOM 513 CG LEU A 81 67.711 2.877 2.454 1.00 0.00 C ATOM 514 CD1 LEU A 81 67.480 2.715 0.960 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.801 1.932 2.935 1.00 0.00 C ATOM 0 H LEU A 81 65.688 4.421 3.485 1.00 0.00 H new ATOM 0 HA LEU A 81 68.168 4.152 4.926 1.00 0.00 H new ATOM 0 HB2 LEU A 81 67.603 4.977 2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 81 69.145 4.447 2.696 1.00 0.00 H new ATOM 0 HG LEU A 81 66.786 2.623 2.971 1.00 0.00 H new ATOM 0 HD11 LEU A 81 67.227 1.678 0.741 1.00 0.00 H new ATOM 0 HD12 LEU A 81 66.661 3.362 0.646 1.00 0.00 H new ATOM 0 HD13 LEU A 81 68.386 2.989 0.420 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.529 0.906 2.687 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.743 2.185 2.449 1.00 0.00 H new ATOM 0 HD23 LEU A 81 68.914 2.026 4.015 1.00 0.00 H new