USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 350 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 30 THR OG1 : rot -143:sc= 1.16 USER MOD Set 1.2: A 36 THR OG1 : rot 79:sc= 0.608 USER MOD Set 1.3: A 41 TYR OH : rot 180:sc= 0.682 USER MOD Set 2.1: A 23 LYS NZ :NH3+ -137:sc= -2.54 (180deg=-1.68!) USER MOD Set 2.2: A 24 LYS NZ :NH3+ -126:sc= -2.63 (180deg=-1.1!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00658 USER MOD Single : A 7 ASN : amide:sc= -0.398 K(o=-0.4,f=-1.6) USER MOD Single : A 14 TYR OH : rot 76:sc= 0.336 USER MOD Single : A 20 SER OG : rot 13:sc= 0.19 USER MOD Single : A 25 ASN : amide:sc= -0.603 X(o=-0.6,f=-0.45) USER MOD Single : A 31 ASN : amide:sc= -3.12 K(o=-3.1,f=-8.4!) USER MOD Single : A 37 LYS NZ :NH3+ 166:sc= -0.0206 (180deg=-0.262) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot -81:sc= -1.15 USER MOD Single : A 47 THR OG1 : rot 128:sc= 0.558 USER MOD Single : A 54 SER OG : rot 150:sc= -0.295 USER MOD ----------------------------------------------------------------- ATOM 52 N CYS A 4 -4.512 9.965 -0.697 1.00 0.00 N ATOM 53 CA CYS A 4 -3.237 10.674 -1.032 1.00 0.00 C ATOM 54 C CYS A 4 -3.070 10.934 -2.546 1.00 0.00 C ATOM 55 O CYS A 4 -3.971 10.708 -3.331 1.00 0.00 O ATOM 56 CB CYS A 4 -2.067 9.816 -0.500 1.00 0.00 C ATOM 57 SG CYS A 4 -1.380 10.188 1.131 1.00 0.00 S ATOM 0 HA CYS A 4 -3.252 11.657 -0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.399 8.778 -0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.254 9.883 -1.223 1.00 0.00 H new ATOM 62 N THR A 5 -1.898 11.405 -2.896 1.00 0.00 N ATOM 63 CA THR A 5 -1.529 11.725 -4.306 1.00 0.00 C ATOM 64 C THR A 5 -1.506 10.482 -5.228 1.00 0.00 C ATOM 65 O THR A 5 -1.163 10.591 -6.389 1.00 0.00 O ATOM 66 CB THR A 5 -0.146 12.408 -4.245 1.00 0.00 C ATOM 67 OG1 THR A 5 -0.287 13.431 -3.268 1.00 0.00 O ATOM 68 CG2 THR A 5 0.148 13.206 -5.508 1.00 0.00 C ATOM 0 H THR A 5 -1.150 11.588 -2.227 1.00 0.00 H new ATOM 0 HA THR A 5 -2.282 12.378 -4.747 1.00 0.00 H new ATOM 0 HB THR A 5 0.615 11.647 -4.072 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.562 13.912 -3.173 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.130 13.671 -5.424 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.134 12.540 -6.371 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.610 13.979 -5.634 1.00 0.00 H new ATOM 76 N LEU A 6 -1.869 9.341 -4.687 1.00 0.00 N ATOM 77 CA LEU A 6 -1.905 8.044 -5.443 1.00 0.00 C ATOM 78 C LEU A 6 -0.498 7.547 -5.840 1.00 0.00 C ATOM 79 O LEU A 6 -0.363 6.482 -6.413 1.00 0.00 O ATOM 80 CB LEU A 6 -2.762 8.201 -6.739 1.00 0.00 C ATOM 81 CG LEU A 6 -4.109 8.955 -6.498 1.00 0.00 C ATOM 82 CD1 LEU A 6 -4.918 8.975 -7.811 1.00 0.00 C ATOM 83 CD2 LEU A 6 -4.948 8.294 -5.388 1.00 0.00 C ATOM 0 H LEU A 6 -2.154 9.253 -3.711 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.348 7.307 -4.773 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.181 8.739 -7.488 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.974 7.213 -7.149 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.875 9.970 -6.176 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.860 9.500 -7.650 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.345 9.487 -8.584 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.122 7.952 -8.128 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.876 8.850 -5.253 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.178 7.266 -5.669 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.384 8.297 -4.455 1.00 0.00 H new ATOM 95 N ASN A 7 0.502 8.332 -5.524 1.00 0.00 N ATOM 96 CA ASN A 7 1.916 8.007 -5.833 1.00 0.00 C ATOM 97 C ASN A 7 2.385 6.646 -5.304 1.00 0.00 C ATOM 98 O ASN A 7 1.714 5.995 -4.526 1.00 0.00 O ATOM 99 CB ASN A 7 2.810 9.124 -5.249 1.00 0.00 C ATOM 100 CG ASN A 7 2.453 10.492 -5.857 1.00 0.00 C ATOM 101 OD1 ASN A 7 1.742 10.603 -6.837 1.00 0.00 O ATOM 102 ND2 ASN A 7 2.936 11.566 -5.297 1.00 0.00 N ATOM 0 H ASN A 7 0.382 9.223 -5.043 1.00 0.00 H new ATOM 0 HA ASN A 7 1.996 7.943 -6.918 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.691 9.161 -4.166 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.858 8.897 -5.447 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.716 12.485 -5.682 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.534 11.487 -4.474 1.00 0.00 H new ATOM 109 N CYS A 8 3.551 6.277 -5.763 1.00 0.00 N ATOM 110 CA CYS A 8 4.166 4.980 -5.356 1.00 0.00 C ATOM 111 C CYS A 8 4.867 5.136 -4.001 1.00 0.00 C ATOM 112 O CYS A 8 5.647 6.049 -3.814 1.00 0.00 O ATOM 113 CB CYS A 8 5.196 4.534 -6.420 1.00 0.00 C ATOM 114 SG CYS A 8 5.181 5.304 -8.060 1.00 0.00 S ATOM 0 H CYS A 8 4.112 6.828 -6.413 1.00 0.00 H new ATOM 0 HA CYS A 8 3.382 4.227 -5.271 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.189 4.688 -5.997 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.073 3.460 -6.563 1.00 0.00 H new ATOM 119 N ASP A 9 4.561 4.237 -3.101 1.00 0.00 N ATOM 120 CA ASP A 9 5.176 4.272 -1.738 1.00 0.00 C ATOM 121 C ASP A 9 6.379 3.300 -1.766 1.00 0.00 C ATOM 122 O ASP A 9 6.168 2.111 -1.900 1.00 0.00 O ATOM 123 CB ASP A 9 4.108 3.822 -0.710 1.00 0.00 C ATOM 124 CG ASP A 9 4.592 3.883 0.758 1.00 0.00 C ATOM 125 OD1 ASP A 9 5.647 4.439 1.012 1.00 0.00 O ATOM 126 OD2 ASP A 9 3.849 3.355 1.569 1.00 0.00 O ATOM 0 H ASP A 9 3.904 3.472 -3.253 1.00 0.00 H new ATOM 0 HA ASP A 9 5.517 5.268 -1.457 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.225 4.451 -0.818 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.802 2.801 -0.940 1.00 0.00 H new ATOM 131 N PRO A 10 7.594 3.805 -1.645 1.00 0.00 N ATOM 132 CA PRO A 10 8.834 2.998 -1.870 1.00 0.00 C ATOM 133 C PRO A 10 8.880 1.674 -1.099 1.00 0.00 C ATOM 134 O PRO A 10 9.450 0.706 -1.564 1.00 0.00 O ATOM 135 CB PRO A 10 10.006 3.909 -1.487 1.00 0.00 C ATOM 136 CG PRO A 10 9.429 5.285 -1.127 1.00 0.00 C ATOM 137 CD PRO A 10 7.902 5.222 -1.278 1.00 0.00 C ATOM 0 HA PRO A 10 8.873 2.686 -2.914 1.00 0.00 H new ATOM 0 HB2 PRO A 10 10.555 3.492 -0.643 1.00 0.00 H new ATOM 0 HB3 PRO A 10 10.710 3.994 -2.314 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.699 5.555 -0.106 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.844 6.053 -1.780 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.404 5.504 -0.350 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.555 5.911 -2.048 1.00 0.00 H new ATOM 145 N ARG A 11 8.273 1.679 0.056 1.00 0.00 N ATOM 146 CA ARG A 11 8.241 0.454 0.910 1.00 0.00 C ATOM 147 C ARG A 11 7.195 -0.551 0.401 1.00 0.00 C ATOM 148 O ARG A 11 7.373 -1.746 0.542 1.00 0.00 O ATOM 149 CB ARG A 11 7.923 0.866 2.359 1.00 0.00 C ATOM 150 CG ARG A 11 6.753 1.877 2.394 1.00 0.00 C ATOM 151 CD ARG A 11 6.042 1.792 3.735 1.00 0.00 C ATOM 152 NE ARG A 11 5.495 0.407 3.824 1.00 0.00 N ATOM 153 CZ ARG A 11 4.949 -0.054 4.920 1.00 0.00 C ATOM 154 NH1 ARG A 11 4.856 0.697 5.984 1.00 0.00 N ATOM 155 NH2 ARG A 11 4.509 -1.280 4.910 1.00 0.00 N ATOM 0 H ARG A 11 7.792 2.488 0.450 1.00 0.00 H new ATOM 0 HA ARG A 11 9.215 -0.034 0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.666 -0.016 2.945 1.00 0.00 H new ATOM 0 HB3 ARG A 11 8.807 1.308 2.819 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.128 2.888 2.234 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.053 1.665 1.586 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.731 1.993 4.555 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.244 2.532 3.801 1.00 0.00 H new ATOM 0 HE ARG A 11 5.548 -0.199 3.005 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.211 1.653 5.966 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.428 0.328 6.833 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.596 -1.846 4.066 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.077 -1.674 5.746 1.00 0.00 H new ATOM 169 N ILE A 12 6.136 -0.036 -0.176 1.00 0.00 N ATOM 170 CA ILE A 12 5.060 -0.925 -0.711 1.00 0.00 C ATOM 171 C ILE A 12 5.501 -1.466 -2.077 1.00 0.00 C ATOM 172 O ILE A 12 6.187 -0.786 -2.816 1.00 0.00 O ATOM 173 CB ILE A 12 3.748 -0.120 -0.839 1.00 0.00 C ATOM 174 CG1 ILE A 12 3.358 0.271 0.613 1.00 0.00 C ATOM 175 CG2 ILE A 12 2.636 -1.008 -1.486 1.00 0.00 C ATOM 176 CD1 ILE A 12 2.008 0.963 0.668 1.00 0.00 C ATOM 0 H ILE A 12 5.971 0.963 -0.299 1.00 0.00 H new ATOM 0 HA ILE A 12 4.887 -1.763 -0.036 1.00 0.00 H new ATOM 0 HB ILE A 12 3.867 0.759 -1.473 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.334 -0.623 1.236 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.121 0.929 1.029 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.715 -0.432 -1.572 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.957 -1.329 -2.477 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.460 -1.883 -0.861 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.773 1.220 1.701 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.040 1.871 0.066 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.241 0.295 0.276 1.00 0.00 H new ATOM 188 N ALA A 13 5.087 -2.675 -2.363 1.00 0.00 N ATOM 189 CA ALA A 13 5.446 -3.323 -3.661 1.00 0.00 C ATOM 190 C ALA A 13 4.323 -3.086 -4.659 1.00 0.00 C ATOM 191 O ALA A 13 4.535 -2.507 -5.707 1.00 0.00 O ATOM 192 CB ALA A 13 5.630 -4.827 -3.453 1.00 0.00 C ATOM 0 H ALA A 13 4.510 -3.246 -1.746 1.00 0.00 H new ATOM 0 HA ALA A 13 6.375 -2.896 -4.038 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.892 -5.296 -4.401 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.428 -4.999 -2.731 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.702 -5.259 -3.079 1.00 0.00 H new ATOM 198 N TYR A 14 3.155 -3.545 -4.287 1.00 0.00 N ATOM 199 CA TYR A 14 1.970 -3.378 -5.181 1.00 0.00 C ATOM 200 C TYR A 14 0.676 -3.633 -4.412 1.00 0.00 C ATOM 201 O TYR A 14 0.681 -3.704 -3.199 1.00 0.00 O ATOM 202 CB TYR A 14 2.102 -4.365 -6.381 1.00 0.00 C ATOM 203 CG TYR A 14 2.256 -5.823 -5.932 1.00 0.00 C ATOM 204 CD1 TYR A 14 1.148 -6.615 -5.711 1.00 0.00 C ATOM 205 CD2 TYR A 14 3.512 -6.365 -5.749 1.00 0.00 C ATOM 206 CE1 TYR A 14 1.295 -7.926 -5.312 1.00 0.00 C ATOM 207 CE2 TYR A 14 3.659 -7.675 -5.350 1.00 0.00 C ATOM 208 CZ TYR A 14 2.550 -8.464 -5.129 1.00 0.00 C ATOM 209 OH TYR A 14 2.695 -9.777 -4.728 1.00 0.00 O ATOM 0 H TYR A 14 2.971 -4.026 -3.407 1.00 0.00 H new ATOM 0 HA TYR A 14 1.936 -2.355 -5.554 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.222 -4.276 -7.018 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.963 -4.082 -6.986 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.159 -6.205 -5.852 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.388 -5.756 -5.920 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.420 -8.536 -5.142 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.648 -8.086 -5.210 1.00 0.00 H new ATOM 0 HH TYR A 14 2.525 -10.372 -5.488 1.00 0.00 H new ATOM 219 N GLY A 15 -0.392 -3.760 -5.155 1.00 0.00 N ATOM 220 CA GLY A 15 -1.720 -4.013 -4.538 1.00 0.00 C ATOM 221 C GLY A 15 -2.712 -4.559 -5.558 1.00 0.00 C ATOM 222 O GLY A 15 -2.574 -4.349 -6.748 1.00 0.00 O ATOM 0 H GLY A 15 -0.397 -3.698 -6.173 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.612 -4.722 -3.717 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.107 -3.088 -4.111 1.00 0.00 H new ATOM 226 N VAL A 16 -3.690 -5.253 -5.038 1.00 0.00 N ATOM 227 CA VAL A 16 -4.753 -5.860 -5.907 1.00 0.00 C ATOM 228 C VAL A 16 -6.117 -5.339 -5.468 1.00 0.00 C ATOM 229 O VAL A 16 -6.338 -5.082 -4.305 1.00 0.00 O ATOM 230 CB VAL A 16 -4.725 -7.404 -5.776 1.00 0.00 C ATOM 231 CG1 VAL A 16 -5.577 -8.036 -6.906 1.00 0.00 C ATOM 232 CG2 VAL A 16 -3.287 -7.918 -5.937 1.00 0.00 C ATOM 0 H VAL A 16 -3.803 -5.429 -4.040 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.569 -5.587 -6.946 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.118 -7.675 -4.796 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.557 -9.122 -6.813 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.606 -7.684 -6.826 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.169 -7.747 -7.874 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.276 -9.004 -5.844 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.907 -7.634 -6.918 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.656 -7.481 -5.163 1.00 0.00 H new ATOM 242 N CYS A 17 -6.994 -5.201 -6.422 1.00 0.00 N ATOM 243 CA CYS A 17 -8.376 -4.701 -6.150 1.00 0.00 C ATOM 244 C CYS A 17 -9.325 -5.640 -6.937 1.00 0.00 C ATOM 245 O CYS A 17 -8.836 -6.498 -7.649 1.00 0.00 O ATOM 246 CB CYS A 17 -8.455 -3.245 -6.648 1.00 0.00 C ATOM 247 SG CYS A 17 -7.167 -2.084 -6.133 1.00 0.00 S ATOM 0 H CYS A 17 -6.809 -5.418 -7.401 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.648 -4.706 -5.094 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.464 -3.268 -7.738 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.415 -2.838 -6.330 1.00 0.00 H new ATOM 252 N PRO A 18 -10.630 -5.491 -6.811 1.00 0.00 N ATOM 253 CA PRO A 18 -11.612 -6.296 -7.608 1.00 0.00 C ATOM 254 C PRO A 18 -11.328 -6.288 -9.124 1.00 0.00 C ATOM 255 O PRO A 18 -10.403 -5.646 -9.586 1.00 0.00 O ATOM 256 CB PRO A 18 -12.984 -5.705 -7.263 1.00 0.00 C ATOM 257 CG PRO A 18 -12.795 -4.918 -5.960 1.00 0.00 C ATOM 258 CD PRO A 18 -11.313 -4.536 -5.884 1.00 0.00 C ATOM 0 HA PRO A 18 -11.549 -7.353 -7.350 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -13.340 -5.055 -8.062 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.727 -6.493 -7.138 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.424 -4.028 -5.951 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.083 -5.521 -5.099 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -11.154 -3.502 -6.191 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -10.931 -4.629 -4.867 1.00 0.00 H new ATOM 266 N ARG A 19 -12.156 -7.015 -9.838 1.00 0.00 N ATOM 267 CA ARG A 19 -12.065 -7.158 -11.336 1.00 0.00 C ATOM 268 C ARG A 19 -10.601 -7.316 -11.810 1.00 0.00 C ATOM 269 O ARG A 19 -10.179 -6.773 -12.814 1.00 0.00 O ATOM 270 CB ARG A 19 -12.730 -5.909 -12.043 1.00 0.00 C ATOM 271 CG ARG A 19 -12.701 -4.614 -11.201 1.00 0.00 C ATOM 272 CD ARG A 19 -13.326 -3.459 -11.987 1.00 0.00 C ATOM 273 NE ARG A 19 -14.777 -3.744 -12.235 1.00 0.00 N ATOM 274 CZ ARG A 19 -15.220 -4.234 -13.369 1.00 0.00 C ATOM 275 NH1 ARG A 19 -14.406 -4.505 -14.355 1.00 0.00 N ATOM 276 NH2 ARG A 19 -16.503 -4.441 -13.480 1.00 0.00 N ATOM 0 H ARG A 19 -12.928 -7.540 -9.427 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.604 -8.064 -11.614 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -12.219 -5.726 -12.988 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -13.766 -6.150 -12.282 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -13.245 -4.765 -10.269 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -11.673 -4.368 -10.934 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -13.218 -2.528 -11.431 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.804 -3.327 -12.935 1.00 0.00 H new ATOM 0 HE ARG A 19 -15.448 -3.549 -11.492 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.405 -4.336 -14.251 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.771 -4.885 -15.228 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -17.124 -4.223 -12.701 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -16.885 -4.821 -14.346 1.00 0.00 H new ATOM 290 N SER A 20 -9.888 -8.082 -11.020 1.00 0.00 N ATOM 291 CA SER A 20 -8.440 -8.410 -11.240 1.00 0.00 C ATOM 292 C SER A 20 -7.592 -7.196 -11.660 1.00 0.00 C ATOM 293 O SER A 20 -7.090 -7.106 -12.765 1.00 0.00 O ATOM 294 CB SER A 20 -8.350 -9.547 -12.313 1.00 0.00 C ATOM 295 OG SER A 20 -8.932 -9.031 -13.501 1.00 0.00 O ATOM 0 H SER A 20 -10.275 -8.518 -10.183 1.00 0.00 H new ATOM 0 HA SER A 20 -8.022 -8.740 -10.289 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.313 -9.837 -12.484 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.880 -10.439 -11.978 1.00 0.00 H new ATOM 0 HG SER A 20 -9.047 -8.062 -13.414 1.00 0.00 H new ATOM 301 N GLU A 21 -7.469 -6.291 -10.724 1.00 0.00 N ATOM 302 CA GLU A 21 -6.690 -5.047 -10.931 1.00 0.00 C ATOM 303 C GLU A 21 -5.183 -5.364 -10.892 1.00 0.00 C ATOM 304 O GLU A 21 -4.588 -5.456 -9.836 1.00 0.00 O ATOM 305 CB GLU A 21 -7.148 -4.067 -9.818 1.00 0.00 C ATOM 306 CG GLU A 21 -6.387 -2.712 -9.812 1.00 0.00 C ATOM 307 CD GLU A 21 -5.007 -2.834 -9.129 1.00 0.00 C ATOM 308 OE1 GLU A 21 -4.997 -3.217 -7.970 1.00 0.00 O ATOM 309 OE2 GLU A 21 -4.034 -2.537 -9.802 1.00 0.00 O ATOM 0 H GLU A 21 -7.892 -6.371 -9.799 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.864 -4.590 -11.905 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.214 -3.872 -9.937 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.018 -4.549 -8.849 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.256 -2.364 -10.837 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.984 -1.962 -9.294 1.00 0.00 H new ATOM 316 N GLU A 22 -4.634 -5.526 -12.076 1.00 0.00 N ATOM 317 CA GLU A 22 -3.177 -5.839 -12.272 1.00 0.00 C ATOM 318 C GLU A 22 -2.693 -7.129 -11.586 1.00 0.00 C ATOM 319 O GLU A 22 -3.114 -7.469 -10.498 1.00 0.00 O ATOM 320 CB GLU A 22 -2.342 -4.629 -11.756 1.00 0.00 C ATOM 321 CG GLU A 22 -1.175 -4.272 -12.713 1.00 0.00 C ATOM 322 CD GLU A 22 -0.068 -5.346 -12.661 1.00 0.00 C ATOM 323 OE1 GLU A 22 0.625 -5.360 -11.655 1.00 0.00 O ATOM 324 OE2 GLU A 22 0.032 -6.091 -13.621 1.00 0.00 O ATOM 0 H GLU A 22 -5.157 -5.451 -12.948 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.037 -6.012 -13.339 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.993 -3.763 -11.641 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.942 -4.860 -10.769 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.551 -4.181 -13.732 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.759 -3.302 -12.439 1.00 0.00 H new ATOM 331 N LYS A 23 -1.806 -7.814 -12.267 1.00 0.00 N ATOM 332 CA LYS A 23 -1.234 -9.087 -11.733 1.00 0.00 C ATOM 333 C LYS A 23 -0.510 -8.749 -10.417 1.00 0.00 C ATOM 334 O LYS A 23 0.053 -7.679 -10.284 1.00 0.00 O ATOM 335 CB LYS A 23 -0.257 -9.660 -12.792 1.00 0.00 C ATOM 336 CG LYS A 23 -0.960 -10.681 -13.730 1.00 0.00 C ATOM 337 CD LYS A 23 -0.900 -12.138 -13.186 1.00 0.00 C ATOM 338 CE LYS A 23 -1.618 -12.314 -11.836 1.00 0.00 C ATOM 339 NZ LYS A 23 -3.057 -11.939 -11.946 1.00 0.00 N ATOM 0 H LYS A 23 -1.450 -7.540 -13.183 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.000 -9.837 -11.535 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.155 -8.844 -13.386 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.581 -10.144 -12.290 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.002 -10.389 -13.861 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.493 -10.646 -14.714 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.347 -12.810 -13.918 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.143 -12.435 -13.076 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.532 -13.349 -11.506 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.134 -11.697 -11.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.334 -11.378 -11.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.204 -11.377 -12.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.638 -12.801 -11.991 1.00 0.00 H new ATOM 353 N LYS A 24 -0.543 -9.665 -9.485 1.00 0.00 N ATOM 354 CA LYS A 24 0.123 -9.432 -8.167 1.00 0.00 C ATOM 355 C LYS A 24 1.594 -9.870 -8.235 1.00 0.00 C ATOM 356 O LYS A 24 2.041 -10.719 -7.487 1.00 0.00 O ATOM 357 CB LYS A 24 -0.646 -10.234 -7.036 1.00 0.00 C ATOM 358 CG LYS A 24 -1.604 -11.363 -7.539 1.00 0.00 C ATOM 359 CD LYS A 24 -2.913 -10.813 -8.184 1.00 0.00 C ATOM 360 CE LYS A 24 -3.890 -11.977 -8.444 1.00 0.00 C ATOM 361 NZ LYS A 24 -3.272 -13.000 -9.333 1.00 0.00 N ATOM 0 H LYS A 24 -1.005 -10.570 -9.580 1.00 0.00 H new ATOM 0 HA LYS A 24 0.093 -8.369 -7.928 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.090 -10.679 -6.367 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.227 -9.526 -6.445 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.078 -11.979 -8.268 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.863 -12.011 -6.702 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.374 -10.078 -7.524 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.683 -10.302 -9.119 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.175 -12.436 -7.497 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.803 -11.596 -8.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.894 -13.173 -10.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.349 -12.657 -9.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.141 -13.886 -8.804 1.00 0.00 H new ATOM 375 N ASN A 25 2.311 -9.259 -9.147 1.00 0.00 N ATOM 376 CA ASN A 25 3.760 -9.581 -9.331 1.00 0.00 C ATOM 377 C ASN A 25 4.467 -8.601 -10.289 1.00 0.00 C ATOM 378 O ASN A 25 5.420 -8.985 -10.943 1.00 0.00 O ATOM 379 CB ASN A 25 3.860 -11.042 -9.870 1.00 0.00 C ATOM 380 CG ASN A 25 4.314 -11.995 -8.757 1.00 0.00 C ATOM 381 OD1 ASN A 25 5.405 -11.885 -8.234 1.00 0.00 O ATOM 382 ND2 ASN A 25 3.506 -12.942 -8.364 1.00 0.00 N ATOM 0 H ASN A 25 1.950 -8.544 -9.778 1.00 0.00 H new ATOM 0 HA ASN A 25 4.268 -9.484 -8.371 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.892 -11.360 -10.257 1.00 0.00 H new ATOM 0 HB3 ASN A 25 4.564 -11.082 -10.701 1.00 0.00 H new ATOM 0 HD21 ASN A 25 3.793 -13.582 -7.623 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.588 -13.042 -8.797 1.00 0.00 H new ATOM 389 N ASP A 26 4.012 -7.370 -10.366 1.00 0.00 N ATOM 390 CA ASP A 26 4.692 -6.402 -11.300 1.00 0.00 C ATOM 391 C ASP A 26 4.810 -4.986 -10.718 1.00 0.00 C ATOM 392 O ASP A 26 4.591 -4.006 -11.405 1.00 0.00 O ATOM 393 CB ASP A 26 3.889 -6.363 -12.647 1.00 0.00 C ATOM 394 CG ASP A 26 3.133 -7.684 -12.884 1.00 0.00 C ATOM 395 OD1 ASP A 26 2.061 -7.795 -12.314 1.00 0.00 O ATOM 396 OD2 ASP A 26 3.667 -8.505 -13.611 1.00 0.00 O ATOM 0 H ASP A 26 3.221 -6.998 -9.840 1.00 0.00 H new ATOM 0 HA ASP A 26 5.711 -6.753 -11.461 1.00 0.00 H new ATOM 0 HB2 ASP A 26 3.181 -5.534 -12.627 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.573 -6.179 -13.476 1.00 0.00 H new ATOM 401 N ARG A 27 5.164 -4.961 -9.456 1.00 0.00 N ATOM 402 CA ARG A 27 5.360 -3.709 -8.647 1.00 0.00 C ATOM 403 C ARG A 27 4.608 -2.480 -9.221 1.00 0.00 C ATOM 404 O ARG A 27 5.168 -1.714 -9.983 1.00 0.00 O ATOM 405 CB ARG A 27 6.909 -3.464 -8.551 1.00 0.00 C ATOM 406 CG ARG A 27 7.261 -2.044 -8.005 1.00 0.00 C ATOM 407 CD ARG A 27 7.983 -1.198 -9.073 1.00 0.00 C ATOM 408 NE ARG A 27 8.148 0.182 -8.518 1.00 0.00 N ATOM 409 CZ ARG A 27 8.384 1.214 -9.291 1.00 0.00 C ATOM 410 NH1 ARG A 27 8.487 1.072 -10.586 1.00 0.00 N ATOM 411 NH2 ARG A 27 8.510 2.383 -8.725 1.00 0.00 N ATOM 0 H ARG A 27 5.336 -5.812 -8.920 1.00 0.00 H new ATOM 0 HA ARG A 27 4.926 -3.844 -7.656 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.353 -4.219 -7.902 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.355 -3.590 -9.538 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.349 -1.536 -7.691 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.894 -2.138 -7.123 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.953 -1.632 -9.315 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.406 -1.173 -9.997 1.00 0.00 H new ATOM 0 HE ARG A 27 8.075 0.323 -7.511 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.384 0.149 -11.008 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.671 1.884 -11.175 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.424 2.471 -7.712 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.694 3.208 -9.295 1.00 0.00 H new ATOM 425 N ILE A 28 3.363 -2.315 -8.860 1.00 0.00 N ATOM 426 CA ILE A 28 2.565 -1.170 -9.359 1.00 0.00 C ATOM 427 C ILE A 28 3.007 0.073 -8.562 1.00 0.00 C ATOM 428 O ILE A 28 3.833 -0.010 -7.672 1.00 0.00 O ATOM 429 CB ILE A 28 1.059 -1.459 -9.130 1.00 0.00 C ATOM 430 CG1 ILE A 28 0.717 -2.969 -9.377 1.00 0.00 C ATOM 431 CG2 ILE A 28 0.235 -0.666 -10.157 1.00 0.00 C ATOM 432 CD1 ILE A 28 -0.679 -3.310 -8.837 1.00 0.00 C ATOM 0 H ILE A 28 2.862 -2.940 -8.229 1.00 0.00 H new ATOM 0 HA ILE A 28 2.721 -1.008 -10.426 1.00 0.00 H new ATOM 0 HB ILE A 28 0.829 -1.183 -8.101 1.00 0.00 H new ATOM 0 HG12 ILE A 28 0.762 -3.186 -10.444 1.00 0.00 H new ATOM 0 HG13 ILE A 28 1.463 -3.599 -8.892 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -0.826 -0.864 -10.003 1.00 0.00 H new ATOM 0 HG22 ILE A 28 0.427 0.400 -10.033 1.00 0.00 H new ATOM 0 HG23 ILE A 28 0.518 -0.971 -11.164 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -0.893 -4.363 -9.020 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -0.712 -3.114 -7.765 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.424 -2.695 -9.341 1.00 0.00 H new ATOM 444 N CYS A 29 2.429 1.186 -8.917 1.00 0.00 N ATOM 445 CA CYS A 29 2.739 2.483 -8.249 1.00 0.00 C ATOM 446 C CYS A 29 1.516 2.897 -7.432 1.00 0.00 C ATOM 447 O CYS A 29 0.578 3.475 -7.948 1.00 0.00 O ATOM 448 CB CYS A 29 3.047 3.554 -9.304 1.00 0.00 C ATOM 449 SG CYS A 29 3.250 5.226 -8.643 1.00 0.00 S ATOM 0 H CYS A 29 1.736 1.253 -9.662 1.00 0.00 H new ATOM 0 HA CYS A 29 3.609 2.376 -7.602 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.958 3.273 -9.832 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.242 3.563 -10.039 1.00 0.00 H new ATOM 454 N THR A 30 1.572 2.576 -6.166 1.00 0.00 N ATOM 455 CA THR A 30 0.448 2.916 -5.249 1.00 0.00 C ATOM 456 C THR A 30 0.962 3.071 -3.808 1.00 0.00 C ATOM 457 O THR A 30 2.075 2.701 -3.489 1.00 0.00 O ATOM 458 CB THR A 30 -0.613 1.782 -5.383 1.00 0.00 C ATOM 459 OG1 THR A 30 -1.666 2.148 -4.506 1.00 0.00 O ATOM 460 CG2 THR A 30 -0.110 0.411 -4.878 1.00 0.00 C ATOM 0 H THR A 30 2.354 2.090 -5.727 1.00 0.00 H new ATOM 0 HA THR A 30 -0.008 3.871 -5.512 1.00 0.00 H new ATOM 0 HB THR A 30 -0.882 1.682 -6.435 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.031 1.344 -4.080 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.897 -0.333 -5.000 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.766 0.110 -5.453 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.157 0.487 -3.824 1.00 0.00 H new ATOM 468 N ASN A 31 0.104 3.625 -2.991 1.00 0.00 N ATOM 469 CA ASN A 31 0.419 3.866 -1.551 1.00 0.00 C ATOM 470 C ASN A 31 -0.810 3.595 -0.673 1.00 0.00 C ATOM 471 O ASN A 31 -1.914 3.941 -1.047 1.00 0.00 O ATOM 472 CB ASN A 31 0.889 5.333 -1.391 1.00 0.00 C ATOM 473 CG ASN A 31 -0.113 6.323 -1.981 1.00 0.00 C ATOM 474 OD1 ASN A 31 -0.635 6.152 -3.065 1.00 0.00 O ATOM 475 ND2 ASN A 31 -0.408 7.385 -1.294 1.00 0.00 N ATOM 0 H ASN A 31 -0.829 3.929 -3.271 1.00 0.00 H new ATOM 0 HA ASN A 31 1.209 3.187 -1.229 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.036 5.553 -0.334 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.855 5.460 -1.880 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.072 8.065 -1.666 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.024 7.539 -0.383 1.00 0.00 H new ATOM 482 N CYS A 32 -0.578 2.987 0.467 1.00 0.00 N ATOM 483 CA CYS A 32 -1.696 2.666 1.413 1.00 0.00 C ATOM 484 C CYS A 32 -2.561 3.890 1.747 1.00 0.00 C ATOM 485 O CYS A 32 -3.768 3.769 1.834 1.00 0.00 O ATOM 486 CB CYS A 32 -1.117 2.085 2.723 1.00 0.00 C ATOM 487 SG CYS A 32 -2.280 2.020 4.109 1.00 0.00 S ATOM 0 H CYS A 32 0.347 2.697 0.785 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.335 1.937 0.915 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.753 1.077 2.526 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.255 2.683 3.019 1.00 0.00 H new ATOM 492 N CYS A 33 -1.926 5.026 1.921 1.00 0.00 N ATOM 493 CA CYS A 33 -2.689 6.273 2.247 1.00 0.00 C ATOM 494 C CYS A 33 -3.733 6.583 1.169 1.00 0.00 C ATOM 495 O CYS A 33 -4.815 7.047 1.474 1.00 0.00 O ATOM 496 CB CYS A 33 -1.717 7.452 2.367 1.00 0.00 C ATOM 497 SG CYS A 33 -2.476 9.094 2.428 1.00 0.00 S ATOM 0 H CYS A 33 -0.915 5.143 1.851 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.208 6.117 3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.119 7.315 3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.031 7.421 1.521 1.00 0.00 H new ATOM 502 N ALA A 34 -3.371 6.314 -0.060 1.00 0.00 N ATOM 503 CA ALA A 34 -4.310 6.571 -1.190 1.00 0.00 C ATOM 504 C ALA A 34 -5.416 5.516 -1.167 1.00 0.00 C ATOM 505 O ALA A 34 -6.554 5.821 -0.866 1.00 0.00 O ATOM 506 CB ALA A 34 -3.536 6.503 -2.507 1.00 0.00 C ATOM 0 H ALA A 34 -2.466 5.928 -0.328 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.759 7.559 -1.093 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.216 6.690 -3.338 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.749 7.257 -2.506 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.091 5.514 -2.617 1.00 0.00 H new ATOM 512 N GLY A 35 -5.030 4.304 -1.480 1.00 0.00 N ATOM 513 CA GLY A 35 -5.977 3.163 -1.507 1.00 0.00 C ATOM 514 C GLY A 35 -7.125 3.325 -2.513 1.00 0.00 C ATOM 515 O GLY A 35 -7.401 4.414 -2.978 1.00 0.00 O ATOM 0 H GLY A 35 -4.070 4.059 -1.723 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.426 2.253 -1.744 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.398 3.030 -0.510 1.00 0.00 H new ATOM 519 N THR A 36 -7.761 2.223 -2.827 1.00 0.00 N ATOM 520 CA THR A 36 -8.900 2.248 -3.790 1.00 0.00 C ATOM 521 C THR A 36 -9.923 1.175 -3.350 1.00 0.00 C ATOM 522 O THR A 36 -9.725 0.511 -2.352 1.00 0.00 O ATOM 523 CB THR A 36 -8.392 1.939 -5.212 1.00 0.00 C ATOM 524 OG1 THR A 36 -7.100 2.523 -5.326 1.00 0.00 O ATOM 525 CG2 THR A 36 -9.191 2.713 -6.280 1.00 0.00 C ATOM 0 H THR A 36 -7.536 1.301 -2.453 1.00 0.00 H new ATOM 0 HA THR A 36 -9.367 3.233 -3.798 1.00 0.00 H new ATOM 0 HB THR A 36 -8.451 0.860 -5.357 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.441 1.949 -4.882 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.805 2.470 -7.270 1.00 0.00 H new ATOM 0 HG22 THR A 36 -10.243 2.433 -6.222 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.091 3.784 -6.104 1.00 0.00 H new ATOM 533 N LYS A 37 -10.980 1.038 -4.111 1.00 0.00 N ATOM 534 CA LYS A 37 -12.075 0.042 -3.820 1.00 0.00 C ATOM 535 C LYS A 37 -11.639 -1.303 -3.188 1.00 0.00 C ATOM 536 O LYS A 37 -11.193 -2.205 -3.870 1.00 0.00 O ATOM 537 CB LYS A 37 -12.871 -0.278 -5.144 1.00 0.00 C ATOM 538 CG LYS A 37 -12.848 0.876 -6.179 1.00 0.00 C ATOM 539 CD LYS A 37 -13.506 2.143 -5.582 1.00 0.00 C ATOM 540 CE LYS A 37 -13.397 3.312 -6.579 1.00 0.00 C ATOM 541 NZ LYS A 37 -14.107 2.982 -7.846 1.00 0.00 N ATOM 0 H LYS A 37 -11.140 1.592 -4.952 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.684 0.539 -3.065 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.452 -1.174 -5.602 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.906 -0.505 -4.889 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.820 1.094 -6.469 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.377 0.574 -7.083 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.553 1.946 -5.353 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.019 2.408 -4.643 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.824 4.214 -6.140 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.348 3.524 -6.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.232 3.847 -8.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.547 2.293 -8.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -15.038 2.575 -7.626 1.00 0.00 H new ATOM 555 N GLY A 38 -11.791 -1.363 -1.883 1.00 0.00 N ATOM 556 CA GLY A 38 -11.442 -2.568 -1.054 1.00 0.00 C ATOM 557 C GLY A 38 -10.200 -3.338 -1.512 1.00 0.00 C ATOM 558 O GLY A 38 -10.175 -4.553 -1.486 1.00 0.00 O ATOM 0 H GLY A 38 -12.161 -0.587 -1.333 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.292 -2.248 -0.023 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.293 -3.249 -1.056 1.00 0.00 H new ATOM 562 N CYS A 39 -9.207 -2.595 -1.919 1.00 0.00 N ATOM 563 CA CYS A 39 -7.930 -3.195 -2.397 1.00 0.00 C ATOM 564 C CYS A 39 -7.102 -3.798 -1.258 1.00 0.00 C ATOM 565 O CYS A 39 -7.461 -3.722 -0.104 1.00 0.00 O ATOM 566 CB CYS A 39 -7.130 -2.114 -3.091 1.00 0.00 C ATOM 567 SG CYS A 39 -7.898 -1.218 -4.460 1.00 0.00 S ATOM 0 H CYS A 39 -9.229 -1.575 -1.940 1.00 0.00 H new ATOM 0 HA CYS A 39 -8.169 -4.010 -3.080 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.838 -1.382 -2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.213 -2.569 -3.465 1.00 0.00 H new ATOM 572 N LYS A 40 -6.012 -4.396 -1.646 1.00 0.00 N ATOM 573 CA LYS A 40 -5.065 -5.042 -0.690 1.00 0.00 C ATOM 574 C LYS A 40 -3.638 -4.724 -1.159 1.00 0.00 C ATOM 575 O LYS A 40 -3.133 -5.320 -2.089 1.00 0.00 O ATOM 576 CB LYS A 40 -5.347 -6.578 -0.667 1.00 0.00 C ATOM 577 CG LYS A 40 -5.535 -7.166 -2.095 1.00 0.00 C ATOM 578 CD LYS A 40 -5.717 -8.703 -2.041 1.00 0.00 C ATOM 579 CE LYS A 40 -7.024 -9.078 -1.313 1.00 0.00 C ATOM 580 NZ LYS A 40 -7.195 -10.558 -1.323 1.00 0.00 N ATOM 0 H LYS A 40 -5.727 -4.467 -2.623 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.190 -4.667 0.326 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.521 -7.089 -0.172 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.242 -6.772 -0.076 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.404 -6.709 -2.569 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.670 -6.920 -2.711 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.731 -9.107 -3.053 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.868 -9.156 -1.529 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.998 -8.712 -0.287 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.874 -8.600 -1.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.077 -10.809 -0.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.238 -10.896 -2.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.390 -11.004 -0.839 1.00 0.00 H new ATOM 594 N TYR A 41 -3.041 -3.769 -0.486 1.00 0.00 N ATOM 595 CA TYR A 41 -1.658 -3.314 -0.787 1.00 0.00 C ATOM 596 C TYR A 41 -0.628 -3.999 0.129 1.00 0.00 C ATOM 597 O TYR A 41 -0.732 -3.928 1.341 1.00 0.00 O ATOM 598 CB TYR A 41 -1.606 -1.797 -0.588 1.00 0.00 C ATOM 599 CG TYR A 41 -2.488 -0.982 -1.565 1.00 0.00 C ATOM 600 CD1 TYR A 41 -3.336 -1.548 -2.506 1.00 0.00 C ATOM 601 CD2 TYR A 41 -2.425 0.396 -1.493 1.00 0.00 C ATOM 602 CE1 TYR A 41 -4.092 -0.753 -3.342 1.00 0.00 C ATOM 603 CE2 TYR A 41 -3.182 1.185 -2.328 1.00 0.00 C ATOM 604 CZ TYR A 41 -4.021 0.617 -3.259 1.00 0.00 C ATOM 605 OH TYR A 41 -4.779 1.411 -4.097 1.00 0.00 O ATOM 0 H TYR A 41 -3.479 -3.271 0.289 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.407 -3.580 -1.814 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.913 -1.568 0.433 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.573 -1.467 -0.692 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -3.405 -2.623 -2.585 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -1.771 0.861 -0.770 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.746 -1.212 -4.069 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -3.117 2.260 -2.252 1.00 0.00 H new ATOM 0 HH TYR A 41 -4.605 2.355 -3.899 1.00 0.00 H new ATOM 615 N PHE A 42 0.326 -4.636 -0.506 1.00 0.00 N ATOM 616 CA PHE A 42 1.426 -5.366 0.179 1.00 0.00 C ATOM 617 C PHE A 42 2.814 -4.873 -0.266 1.00 0.00 C ATOM 618 O PHE A 42 3.006 -4.447 -1.395 1.00 0.00 O ATOM 619 CB PHE A 42 1.336 -6.868 -0.137 1.00 0.00 C ATOM 620 CG PHE A 42 0.120 -7.248 -0.991 1.00 0.00 C ATOM 621 CD1 PHE A 42 0.066 -6.892 -2.324 1.00 0.00 C ATOM 622 CD2 PHE A 42 -0.928 -7.960 -0.439 1.00 0.00 C ATOM 623 CE1 PHE A 42 -1.019 -7.245 -3.090 1.00 0.00 C ATOM 624 CE2 PHE A 42 -2.014 -8.313 -1.206 1.00 0.00 C ATOM 625 CZ PHE A 42 -2.061 -7.956 -2.534 1.00 0.00 C ATOM 0 H PHE A 42 0.383 -4.677 -1.524 1.00 0.00 H new ATOM 0 HA PHE A 42 1.310 -5.181 1.247 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.244 -7.176 -0.656 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.300 -7.425 0.799 1.00 0.00 H new ATOM 0 HD1 PHE A 42 0.879 -6.335 -2.766 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.894 -8.242 0.603 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.056 -6.964 -4.132 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.829 -8.870 -0.766 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.912 -8.232 -3.139 1.00 0.00 H new ATOM 635 N SER A 43 3.727 -4.964 0.672 1.00 0.00 N ATOM 636 CA SER A 43 5.135 -4.558 0.472 1.00 0.00 C ATOM 637 C SER A 43 5.918 -5.587 -0.341 1.00 0.00 C ATOM 638 O SER A 43 5.384 -6.561 -0.837 1.00 0.00 O ATOM 639 CB SER A 43 5.759 -4.382 1.839 1.00 0.00 C ATOM 640 OG SER A 43 5.235 -3.169 2.352 1.00 0.00 O ATOM 0 H SER A 43 3.532 -5.321 1.607 1.00 0.00 H new ATOM 0 HA SER A 43 5.165 -3.627 -0.095 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.514 -5.220 2.491 1.00 0.00 H new ATOM 0 HB3 SER A 43 6.846 -4.340 1.770 1.00 0.00 H new ATOM 0 HG SER A 43 5.731 -2.413 1.975 1.00 0.00 H new ATOM 646 N ASP A 44 7.186 -5.297 -0.427 1.00 0.00 N ATOM 647 CA ASP A 44 8.154 -6.154 -1.180 1.00 0.00 C ATOM 648 C ASP A 44 8.825 -7.221 -0.313 1.00 0.00 C ATOM 649 O ASP A 44 9.349 -8.186 -0.839 1.00 0.00 O ATOM 650 CB ASP A 44 9.222 -5.229 -1.806 1.00 0.00 C ATOM 651 CG ASP A 44 9.486 -5.671 -3.257 1.00 0.00 C ATOM 652 OD1 ASP A 44 10.284 -6.582 -3.407 1.00 0.00 O ATOM 653 OD2 ASP A 44 8.871 -5.074 -4.129 1.00 0.00 O ATOM 0 H ASP A 44 7.608 -4.476 0.007 1.00 0.00 H new ATOM 0 HA ASP A 44 7.599 -6.699 -1.944 1.00 0.00 H new ATOM 0 HB2 ASP A 44 8.881 -4.194 -1.785 1.00 0.00 H new ATOM 0 HB3 ASP A 44 10.144 -5.273 -1.226 1.00 0.00 H new ATOM 658 N ASP A 45 8.797 -7.027 0.982 1.00 0.00 N ATOM 659 CA ASP A 45 9.428 -8.017 1.913 1.00 0.00 C ATOM 660 C ASP A 45 8.518 -9.247 2.109 1.00 0.00 C ATOM 661 O ASP A 45 8.781 -10.081 2.953 1.00 0.00 O ATOM 662 CB ASP A 45 9.686 -7.329 3.275 1.00 0.00 C ATOM 663 CG ASP A 45 8.360 -7.027 4.002 1.00 0.00 C ATOM 664 OD1 ASP A 45 7.584 -6.265 3.449 1.00 0.00 O ATOM 665 OD2 ASP A 45 8.197 -7.581 5.075 1.00 0.00 O ATOM 0 H ASP A 45 8.363 -6.224 1.437 1.00 0.00 H new ATOM 0 HA ASP A 45 10.369 -8.360 1.483 1.00 0.00 H new ATOM 0 HB2 ASP A 45 10.309 -7.971 3.898 1.00 0.00 H new ATOM 0 HB3 ASP A 45 10.239 -6.402 3.119 1.00 0.00 H new ATOM 670 N GLY A 46 7.472 -9.318 1.320 1.00 0.00 N ATOM 671 CA GLY A 46 6.513 -10.442 1.397 1.00 0.00 C ATOM 672 C GLY A 46 5.675 -10.305 2.666 1.00 0.00 C ATOM 673 O GLY A 46 5.625 -11.207 3.479 1.00 0.00 O ATOM 0 H GLY A 46 7.246 -8.620 0.611 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.867 -10.444 0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 46 7.048 -11.392 1.402 1.00 0.00 H new ATOM 677 N THR A 47 5.043 -9.163 2.780 1.00 0.00 N ATOM 678 CA THR A 47 4.185 -8.846 3.941 1.00 0.00 C ATOM 679 C THR A 47 3.120 -7.821 3.528 1.00 0.00 C ATOM 680 O THR A 47 3.398 -6.879 2.811 1.00 0.00 O ATOM 681 CB THR A 47 5.060 -8.270 5.054 1.00 0.00 C ATOM 682 OG1 THR A 47 5.985 -9.296 5.390 1.00 0.00 O ATOM 683 CG2 THR A 47 4.273 -8.021 6.355 1.00 0.00 C ATOM 0 H THR A 47 5.095 -8.418 2.086 1.00 0.00 H new ATOM 0 HA THR A 47 3.686 -9.748 4.296 1.00 0.00 H new ATOM 0 HB THR A 47 5.492 -7.334 4.702 1.00 0.00 H new ATOM 0 HG1 THR A 47 6.897 -8.939 5.352 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.942 -7.612 7.112 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.467 -7.313 6.163 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.853 -8.961 6.712 1.00 0.00 H new ATOM 691 N PHE A 48 1.927 -8.057 4.012 1.00 0.00 N ATOM 692 CA PHE A 48 0.769 -7.164 3.715 1.00 0.00 C ATOM 693 C PHE A 48 0.893 -5.839 4.474 1.00 0.00 C ATOM 694 O PHE A 48 1.316 -5.820 5.614 1.00 0.00 O ATOM 695 CB PHE A 48 -0.518 -7.910 4.120 1.00 0.00 C ATOM 696 CG PHE A 48 -1.778 -7.051 3.895 1.00 0.00 C ATOM 697 CD1 PHE A 48 -2.018 -6.426 2.684 1.00 0.00 C ATOM 698 CD2 PHE A 48 -2.697 -6.899 4.919 1.00 0.00 C ATOM 699 CE1 PHE A 48 -3.154 -5.668 2.502 1.00 0.00 C ATOM 700 CE2 PHE A 48 -3.833 -6.140 4.736 1.00 0.00 C ATOM 701 CZ PHE A 48 -4.062 -5.525 3.527 1.00 0.00 C ATOM 0 H PHE A 48 1.704 -8.850 4.614 1.00 0.00 H new ATOM 0 HA PHE A 48 0.744 -6.923 2.652 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.600 -8.831 3.544 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.456 -8.195 5.170 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.310 -6.533 1.876 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -2.522 -7.380 5.870 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.333 -5.185 1.553 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -4.543 -6.028 5.542 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.952 -4.931 3.382 1.00 0.00 H new ATOM 711 N VAL A 49 0.517 -4.776 3.808 1.00 0.00 N ATOM 712 CA VAL A 49 0.586 -3.420 4.434 1.00 0.00 C ATOM 713 C VAL A 49 -0.819 -2.990 4.848 1.00 0.00 C ATOM 714 O VAL A 49 -1.081 -2.906 6.033 1.00 0.00 O ATOM 715 CB VAL A 49 1.180 -2.422 3.415 1.00 0.00 C ATOM 716 CG1 VAL A 49 1.346 -1.028 4.064 1.00 0.00 C ATOM 717 CG2 VAL A 49 2.541 -2.953 2.975 1.00 0.00 C ATOM 0 H VAL A 49 0.163 -4.790 2.851 1.00 0.00 H new ATOM 0 HA VAL A 49 1.223 -3.443 5.318 1.00 0.00 H new ATOM 0 HB VAL A 49 0.514 -2.322 2.558 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.765 -0.335 3.335 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.374 -0.663 4.395 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.016 -1.103 4.921 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.984 -2.266 2.254 1.00 0.00 H new ATOM 0 HG22 VAL A 49 3.195 -3.040 3.842 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.418 -3.933 2.514 1.00 0.00 H new ATOM 727 N CYS A 50 -1.689 -2.732 3.899 1.00 0.00 N ATOM 728 CA CYS A 50 -3.069 -2.312 4.304 1.00 0.00 C ATOM 729 C CYS A 50 -4.000 -2.415 3.109 1.00 0.00 C ATOM 730 O CYS A 50 -3.551 -2.531 1.988 1.00 0.00 O ATOM 731 CB CYS A 50 -3.092 -0.843 4.811 1.00 0.00 C ATOM 732 SG CYS A 50 -3.536 0.498 3.675 1.00 0.00 S ATOM 0 H CYS A 50 -1.513 -2.791 2.896 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.392 -2.970 5.110 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.786 -0.800 5.651 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.100 -0.620 5.205 1.00 0.00 H new ATOM 737 N GLU A 51 -5.275 -2.360 3.389 1.00 0.00 N ATOM 738 CA GLU A 51 -6.296 -2.451 2.307 1.00 0.00 C ATOM 739 C GLU A 51 -6.710 -1.054 1.837 1.00 0.00 C ATOM 740 O GLU A 51 -6.999 -0.184 2.636 1.00 0.00 O ATOM 741 CB GLU A 51 -7.518 -3.255 2.870 1.00 0.00 C ATOM 742 CG GLU A 51 -8.881 -2.788 2.267 1.00 0.00 C ATOM 743 CD GLU A 51 -9.941 -3.881 2.461 1.00 0.00 C ATOM 744 OE1 GLU A 51 -10.506 -3.915 3.543 1.00 0.00 O ATOM 745 OE2 GLU A 51 -10.122 -4.623 1.508 1.00 0.00 O ATOM 0 H GLU A 51 -5.655 -2.255 4.330 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.888 -2.966 1.437 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -7.377 -4.315 2.660 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -7.550 -3.147 3.954 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -9.205 -1.866 2.749 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.763 -2.568 1.206 1.00 0.00 H new ATOM 752 N GLY A 52 -6.719 -0.900 0.536 1.00 0.00 N ATOM 753 CA GLY A 52 -7.104 0.402 -0.082 1.00 0.00 C ATOM 754 C GLY A 52 -8.575 0.745 0.211 1.00 0.00 C ATOM 755 O GLY A 52 -9.298 -0.086 0.727 1.00 0.00 O ATOM 0 H GLY A 52 -6.472 -1.632 -0.131 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.460 1.194 0.301 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -6.946 0.357 -1.160 1.00 0.00 H new ATOM 759 N GLU A 53 -8.984 1.946 -0.135 1.00 0.00 N ATOM 760 CA GLU A 53 -10.387 2.395 0.106 1.00 0.00 C ATOM 761 C GLU A 53 -10.497 3.837 -0.418 1.00 0.00 C ATOM 762 O GLU A 53 -10.614 4.777 0.347 1.00 0.00 O ATOM 763 CB GLU A 53 -10.709 2.349 1.636 1.00 0.00 C ATOM 764 CG GLU A 53 -12.205 2.665 1.870 1.00 0.00 C ATOM 765 CD GLU A 53 -12.491 2.631 3.381 1.00 0.00 C ATOM 766 OE1 GLU A 53 -12.776 1.544 3.859 1.00 0.00 O ATOM 767 OE2 GLU A 53 -12.408 3.696 3.973 1.00 0.00 O ATOM 0 H GLU A 53 -8.389 2.643 -0.582 1.00 0.00 H new ATOM 0 HA GLU A 53 -11.097 1.744 -0.404 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -10.469 1.364 2.037 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -10.089 3.070 2.169 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -12.452 3.645 1.462 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -12.830 1.937 1.352 1.00 0.00 H new ATOM 774 N SER A 54 -10.434 3.939 -1.722 1.00 0.00 N ATOM 775 CA SER A 54 -10.527 5.258 -2.456 1.00 0.00 C ATOM 776 C SER A 54 -11.267 6.390 -1.696 1.00 0.00 C ATOM 777 O SER A 54 -10.648 7.430 -1.555 1.00 0.00 O ATOM 778 CB SER A 54 -11.249 5.044 -3.816 1.00 0.00 C ATOM 779 OG SER A 54 -12.481 4.423 -3.478 1.00 0.00 O ATOM 0 H SER A 54 -10.317 3.135 -2.339 1.00 0.00 H new ATOM 0 HA SER A 54 -9.494 5.587 -2.574 1.00 0.00 H new ATOM 0 HB2 SER A 54 -11.411 5.991 -4.331 1.00 0.00 H new ATOM 0 HB3 SER A 54 -10.659 4.415 -4.483 1.00 0.00 H new ATOM 0 HG SER A 54 -13.165 4.675 -4.133 1.00 0.00 H new