USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 181 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 10 TYR OH : rot 100:sc= 0 USER MOD Set 1.2: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -104:sc= 0.00371 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.214 K(o=-0.21,f=-2) USER MOD Single : A 15 THR OG1 : rot -51:sc= 1.13 USER MOD Single : A 19 GLN : amide:sc= -0.376 K(o=-0.38,f=1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.497 -0.602 0.639 1.00 60.34 N ATOM 2 CA GLY A 1 1.567 -0.647 -0.341 1.00 21.43 C ATOM 3 C GLY A 1 2.495 0.547 -0.240 1.00 65.44 C ATOM 4 O GLY A 1 2.049 1.672 -0.018 1.00 32.12 O ATOM 0 H1 GLY A 1 0.702 -1.272 1.407 1.00 60.34 H new ATOM 0 H2 GLY A 1 0.423 0.359 1.029 1.00 60.34 H new ATOM 0 H3 GLY A 1 -0.402 -0.861 0.184 1.00 60.34 H new ATOM 0 HA2 GLY A 1 2.142 -1.563 -0.205 1.00 21.43 H new ATOM 0 HA3 GLY A 1 1.137 -0.686 -1.342 1.00 21.43 H new ATOM 8 N SER A 2 3.792 0.302 -0.403 1.00 72.23 N ATOM 9 CA SER A 2 4.786 1.365 -0.324 1.00 44.24 C ATOM 10 C SER A 2 5.588 1.457 -1.619 1.00 71.43 C ATOM 11 O SER A 2 5.519 2.455 -2.337 1.00 63.52 O ATOM 12 CB SER A 2 5.729 1.124 0.856 1.00 10.23 C ATOM 13 OG SER A 2 5.263 1.779 2.023 1.00 14.31 O ATOM 0 H SER A 2 4.178 -0.623 -0.590 1.00 72.23 H new ATOM 0 HA SER A 2 4.261 2.308 -0.174 1.00 44.24 H new ATOM 0 HB2 SER A 2 5.814 0.054 1.045 1.00 10.23 H new ATOM 0 HB3 SER A 2 6.727 1.484 0.607 1.00 10.23 H new ATOM 0 HG SER A 2 5.882 1.608 2.763 1.00 14.31 H new ATOM 19 N LYS A 3 6.349 0.407 -1.912 1.00 54.20 N ATOM 20 CA LYS A 3 7.164 0.366 -3.120 1.00 74.43 C ATOM 21 C LYS A 3 6.458 -0.414 -4.226 1.00 4.13 C ATOM 22 O LYS A 3 5.405 -1.011 -4.004 1.00 31.14 O ATOM 23 CB LYS A 3 8.523 -0.270 -2.821 1.00 44.25 C ATOM 24 CG LYS A 3 9.231 0.342 -1.624 1.00 75.24 C ATOM 25 CD LYS A 3 10.652 0.756 -1.968 1.00 34.21 C ATOM 26 CE LYS A 3 11.553 0.723 -0.743 1.00 62.54 C ATOM 27 NZ LYS A 3 12.989 0.589 -1.115 1.00 40.12 N ATOM 0 H LYS A 3 6.418 -0.427 -1.329 1.00 54.20 H new ATOM 0 HA LYS A 3 7.316 1.390 -3.461 1.00 74.43 H new ATOM 0 HB2 LYS A 3 8.385 -1.337 -2.644 1.00 44.25 H new ATOM 0 HB3 LYS A 3 9.161 -0.173 -3.699 1.00 44.25 H new ATOM 0 HG2 LYS A 3 8.673 1.210 -1.275 1.00 75.24 H new ATOM 0 HG3 LYS A 3 9.249 -0.376 -0.804 1.00 75.24 H new ATOM 0 HD2 LYS A 3 11.051 0.090 -2.733 1.00 34.21 H new ATOM 0 HD3 LYS A 3 10.647 1.761 -2.391 1.00 34.21 H new ATOM 0 HE2 LYS A 3 11.411 1.635 -0.163 1.00 62.54 H new ATOM 0 HE3 LYS A 3 11.264 -0.110 -0.102 1.00 62.54 H new ATOM 0 HZ1 LYS A 3 13.571 0.570 -0.253 1.00 40.12 H new ATOM 0 HZ2 LYS A 3 13.129 -0.294 -1.646 1.00 40.12 H new ATOM 0 HZ3 LYS A 3 13.271 1.397 -1.706 1.00 40.12 H new ATOM 41 N LYS A 4 7.047 -0.405 -5.417 1.00 74.41 N ATOM 42 CA LYS A 4 6.477 -1.114 -6.557 1.00 51.42 C ATOM 43 C LYS A 4 7.358 -2.291 -6.962 1.00 32.45 C ATOM 44 O LYS A 4 8.129 -2.221 -7.918 1.00 45.22 O ATOM 45 CB LYS A 4 6.306 -0.160 -7.742 1.00 71.53 C ATOM 46 CG LYS A 4 7.529 0.699 -8.013 1.00 13.12 C ATOM 47 CD LYS A 4 7.528 1.239 -9.433 1.00 73.33 C ATOM 48 CE LYS A 4 6.457 2.302 -9.625 1.00 31.30 C ATOM 49 NZ LYS A 4 7.035 3.674 -9.645 1.00 32.11 N ATOM 0 H LYS A 4 7.919 0.085 -5.618 1.00 74.41 H new ATOM 0 HA LYS A 4 5.500 -1.499 -6.263 1.00 51.42 H new ATOM 0 HB2 LYS A 4 6.075 -0.741 -8.635 1.00 71.53 H new ATOM 0 HB3 LYS A 4 5.451 0.489 -7.554 1.00 71.53 H new ATOM 0 HG2 LYS A 4 7.555 1.529 -7.307 1.00 13.12 H new ATOM 0 HG3 LYS A 4 8.432 0.111 -7.847 1.00 13.12 H new ATOM 0 HD2 LYS A 4 8.506 1.661 -9.663 1.00 73.33 H new ATOM 0 HD3 LYS A 4 7.360 0.421 -10.134 1.00 73.33 H new ATOM 0 HE2 LYS A 4 5.926 2.118 -10.559 1.00 31.30 H new ATOM 0 HE3 LYS A 4 5.724 2.228 -8.822 1.00 31.30 H new ATOM 0 HZ1 LYS A 4 6.273 4.370 -9.778 1.00 32.11 H new ATOM 0 HZ2 LYS A 4 7.520 3.859 -8.744 1.00 32.11 H new ATOM 0 HZ3 LYS A 4 7.716 3.753 -10.427 1.00 32.11 H new ATOM 63 N PRO A 5 7.241 -3.402 -6.218 1.00 52.30 N ATOM 64 CA PRO A 5 8.017 -4.617 -6.482 1.00 4.41 C ATOM 65 C PRO A 5 7.584 -5.314 -7.767 1.00 44.31 C ATOM 66 O PRO A 5 8.399 -5.927 -8.457 1.00 52.34 O ATOM 67 CB PRO A 5 7.718 -5.499 -5.268 1.00 23.52 C ATOM 68 CG PRO A 5 6.392 -5.032 -4.777 1.00 74.11 C ATOM 69 CD PRO A 5 6.341 -3.557 -5.063 1.00 12.41 C ATOM 0 HA PRO A 5 9.077 -4.402 -6.619 1.00 4.41 H new ATOM 0 HB2 PRO A 5 7.689 -6.554 -5.542 1.00 23.52 H new ATOM 0 HB3 PRO A 5 8.485 -5.390 -4.501 1.00 23.52 H new ATOM 0 HG2 PRO A 5 5.582 -5.556 -5.284 1.00 74.11 H new ATOM 0 HG3 PRO A 5 6.280 -5.227 -3.710 1.00 74.11 H new ATOM 0 HD2 PRO A 5 5.328 -3.228 -5.296 1.00 12.41 H new ATOM 0 HD3 PRO A 5 6.679 -2.970 -4.209 1.00 12.41 H new ATOM 77 N VAL A 6 6.297 -5.216 -8.083 1.00 41.44 N ATOM 78 CA VAL A 6 5.756 -5.836 -9.287 1.00 41.40 C ATOM 79 C VAL A 6 4.835 -4.877 -10.033 1.00 2.51 C ATOM 80 O VAL A 6 3.740 -4.547 -9.577 1.00 21.13 O ATOM 81 CB VAL A 6 4.978 -7.123 -8.954 1.00 41.43 C ATOM 82 CG1 VAL A 6 4.642 -7.887 -10.226 1.00 34.15 C ATOM 83 CG2 VAL A 6 5.775 -7.993 -7.994 1.00 14.10 C ATOM 0 H VAL A 6 5.609 -4.713 -7.522 1.00 41.44 H new ATOM 0 HA VAL A 6 6.605 -6.087 -9.923 1.00 41.40 H new ATOM 0 HB VAL A 6 4.043 -6.847 -8.467 1.00 41.43 H new ATOM 0 HG11 VAL A 6 4.092 -8.793 -9.972 1.00 34.15 H new ATOM 0 HG12 VAL A 6 4.029 -7.261 -10.875 1.00 34.15 H new ATOM 0 HG13 VAL A 6 5.563 -8.155 -10.744 1.00 34.15 H new ATOM 0 HG21 VAL A 6 5.211 -8.898 -7.769 1.00 14.10 H new ATOM 0 HG22 VAL A 6 6.727 -8.263 -8.452 1.00 14.10 H new ATOM 0 HG23 VAL A 6 5.960 -7.442 -7.072 1.00 14.10 H new ATOM 93 N PRO A 7 5.287 -4.417 -11.209 1.00 2.40 N ATOM 94 CA PRO A 7 4.519 -3.489 -12.044 1.00 73.14 C ATOM 95 C PRO A 7 3.290 -4.148 -12.663 1.00 3.32 C ATOM 96 O PRO A 7 2.981 -5.303 -12.371 1.00 31.24 O ATOM 97 CB PRO A 7 5.515 -3.085 -13.134 1.00 74.14 C ATOM 98 CG PRO A 7 6.474 -4.222 -13.211 1.00 70.33 C ATOM 99 CD PRO A 7 6.583 -4.767 -11.814 1.00 62.10 C ATOM 0 HA PRO A 7 4.132 -2.648 -11.469 1.00 73.14 H new ATOM 0 HB2 PRO A 7 5.014 -2.925 -14.089 1.00 74.14 H new ATOM 0 HB3 PRO A 7 6.023 -2.155 -12.881 1.00 74.14 H new ATOM 0 HG2 PRO A 7 6.118 -4.987 -13.902 1.00 70.33 H new ATOM 0 HG3 PRO A 7 7.445 -3.889 -13.577 1.00 70.33 H new ATOM 0 HD2 PRO A 7 6.748 -5.844 -11.815 1.00 62.10 H new ATOM 0 HD3 PRO A 7 7.414 -4.317 -11.271 1.00 62.10 H new ATOM 107 N ILE A 8 2.595 -3.406 -13.518 1.00 74.21 N ATOM 108 CA ILE A 8 1.401 -3.920 -14.178 1.00 50.24 C ATOM 109 C ILE A 8 1.621 -4.061 -15.681 1.00 25.03 C ATOM 110 O ILE A 8 1.962 -3.093 -16.362 1.00 31.32 O ATOM 111 CB ILE A 8 0.185 -3.007 -13.933 1.00 70.00 C ATOM 112 CG1 ILE A 8 0.611 -1.538 -13.951 1.00 51.40 C ATOM 113 CG2 ILE A 8 -0.480 -3.355 -12.610 1.00 32.22 C ATOM 114 CD1 ILE A 8 -0.497 -0.592 -14.358 1.00 74.12 C ATOM 0 H ILE A 8 2.838 -2.448 -13.770 1.00 74.21 H new ATOM 0 HA ILE A 8 1.201 -4.902 -13.748 1.00 50.24 H new ATOM 0 HB ILE A 8 -0.537 -3.166 -14.734 1.00 70.00 H new ATOM 0 HG12 ILE A 8 0.969 -1.260 -12.960 1.00 51.40 H new ATOM 0 HG13 ILE A 8 1.449 -1.420 -14.638 1.00 51.40 H new ATOM 0 HG21 ILE A 8 -1.338 -2.701 -12.451 1.00 32.22 H new ATOM 0 HG22 ILE A 8 -0.814 -4.392 -12.632 1.00 32.22 H new ATOM 0 HG23 ILE A 8 0.234 -3.221 -11.797 1.00 32.22 H new ATOM 0 HD11 ILE A 8 -0.123 0.432 -14.348 1.00 74.12 H new ATOM 0 HD12 ILE A 8 -0.840 -0.844 -15.362 1.00 74.12 H new ATOM 0 HD13 ILE A 8 -1.327 -0.681 -13.658 1.00 74.12 H new ATOM 126 N ILE A 9 1.424 -5.272 -16.191 1.00 14.22 N ATOM 127 CA ILE A 9 1.598 -5.539 -17.613 1.00 50.21 C ATOM 128 C ILE A 9 0.506 -6.466 -18.136 1.00 41.34 C ATOM 129 O ILE A 9 0.105 -7.413 -17.460 1.00 73.11 O ATOM 130 CB ILE A 9 2.973 -6.169 -17.903 1.00 41.22 C ATOM 131 CG1 ILE A 9 2.804 -7.594 -18.434 1.00 12.04 C ATOM 132 CG2 ILE A 9 3.833 -6.163 -16.649 1.00 24.55 C ATOM 133 CD1 ILE A 9 2.429 -7.653 -19.898 1.00 20.21 C ATOM 0 H ILE A 9 1.144 -6.084 -15.640 1.00 14.22 H new ATOM 0 HA ILE A 9 1.532 -4.579 -18.125 1.00 50.21 H new ATOM 0 HB ILE A 9 3.475 -5.575 -18.667 1.00 41.22 H new ATOM 0 HG12 ILE A 9 3.734 -8.142 -18.283 1.00 12.04 H new ATOM 0 HG13 ILE A 9 2.037 -8.102 -17.850 1.00 12.04 H new ATOM 0 HG21 ILE A 9 4.802 -6.611 -16.870 1.00 24.55 H new ATOM 0 HG22 ILE A 9 3.977 -5.137 -16.311 1.00 24.55 H new ATOM 0 HG23 ILE A 9 3.338 -6.737 -15.865 1.00 24.55 H new ATOM 0 HD11 ILE A 9 2.326 -8.694 -20.206 1.00 20.21 H new ATOM 0 HD12 ILE A 9 1.483 -7.134 -20.053 1.00 20.21 H new ATOM 0 HD13 ILE A 9 3.207 -7.174 -20.492 1.00 20.21 H new ATOM 145 N TYR A 10 0.031 -6.187 -19.345 1.00 73.41 N ATOM 146 CA TYR A 10 -1.016 -6.996 -19.960 1.00 4.23 C ATOM 147 C TYR A 10 -0.490 -7.718 -21.197 1.00 12.41 C ATOM 148 O TYR A 10 0.414 -7.232 -21.877 1.00 51.40 O ATOM 149 CB TYR A 10 -2.211 -6.119 -20.336 1.00 74.52 C ATOM 150 CG TYR A 10 -2.111 -5.521 -21.721 1.00 12.30 C ATOM 151 CD1 TYR A 10 -1.398 -4.349 -21.942 1.00 41.13 C ATOM 152 CD2 TYR A 10 -2.730 -6.126 -22.808 1.00 12.24 C ATOM 153 CE1 TYR A 10 -1.304 -3.798 -23.206 1.00 11.34 C ATOM 154 CE2 TYR A 10 -2.641 -5.583 -24.075 1.00 5.55 C ATOM 155 CZ TYR A 10 -1.927 -4.418 -24.268 1.00 64.44 C ATOM 156 OH TYR A 10 -1.836 -3.873 -25.529 1.00 30.33 O ATOM 0 H TYR A 10 0.354 -5.408 -19.918 1.00 73.41 H new ATOM 0 HA TYR A 10 -1.337 -7.744 -19.235 1.00 4.23 H new ATOM 0 HB2 TYR A 10 -3.122 -6.714 -20.271 1.00 74.52 H new ATOM 0 HB3 TYR A 10 -2.303 -5.314 -19.607 1.00 74.52 H new ATOM 0 HD1 TYR A 10 -0.909 -3.860 -21.112 1.00 41.13 H new ATOM 0 HD2 TYR A 10 -3.291 -7.037 -22.660 1.00 12.24 H new ATOM 0 HE1 TYR A 10 -0.746 -2.887 -23.361 1.00 11.34 H new ATOM 0 HE2 TYR A 10 -3.127 -6.067 -24.909 1.00 5.55 H new ATOM 0 HH TYR A 10 -1.151 -4.350 -26.043 1.00 30.33 H new ATOM 166 N CYS A 11 -1.064 -8.881 -21.483 1.00 73.40 N ATOM 167 CA CYS A 11 -0.656 -9.672 -22.638 1.00 32.54 C ATOM 168 C CYS A 11 -1.831 -10.473 -23.191 1.00 34.40 C ATOM 169 O CYS A 11 -2.458 -11.251 -22.473 1.00 71.53 O ATOM 170 CB CYS A 11 0.485 -10.618 -22.257 1.00 42.50 C ATOM 171 SG CYS A 11 1.373 -11.323 -23.683 1.00 2.23 S ATOM 0 H CYS A 11 -1.814 -9.297 -20.931 1.00 73.40 H new ATOM 0 HA CYS A 11 -0.309 -8.987 -23.412 1.00 32.54 H new ATOM 0 HB2 CYS A 11 1.196 -10.079 -21.630 1.00 42.50 H new ATOM 0 HB3 CYS A 11 0.082 -11.432 -21.655 1.00 42.50 H new ATOM 176 N ASN A 12 -2.123 -10.276 -24.473 1.00 34.34 N ATOM 177 CA ASN A 12 -3.223 -10.980 -25.123 1.00 12.32 C ATOM 178 C ASN A 12 -2.701 -11.939 -26.188 1.00 31.11 C ATOM 179 O ASN A 12 -2.571 -11.574 -27.356 1.00 65.04 O ATOM 180 CB ASN A 12 -4.194 -9.979 -25.753 1.00 71.32 C ATOM 181 CG ASN A 12 -4.773 -9.016 -24.735 1.00 50.45 C ATOM 182 OD1 ASN A 12 -4.586 -7.803 -24.836 1.00 1.11 O ATOM 183 ND2 ASN A 12 -5.481 -9.552 -23.748 1.00 64.43 N ATOM 0 H ASN A 12 -1.614 -9.635 -25.082 1.00 34.34 H new ATOM 0 HA ASN A 12 -3.750 -11.560 -24.365 1.00 12.32 H new ATOM 0 HB2 ASN A 12 -3.677 -9.415 -26.529 1.00 71.32 H new ATOM 0 HB3 ASN A 12 -5.005 -10.521 -26.239 1.00 71.32 H new ATOM 0 HD21 ASN A 12 -5.896 -8.953 -23.034 1.00 64.43 H new ATOM 0 HD22 ASN A 12 -5.610 -10.563 -23.704 1.00 64.43 H new ATOM 190 N ARG A 13 -2.405 -13.167 -25.776 1.00 61.50 N ATOM 191 CA ARG A 13 -1.897 -14.179 -26.694 1.00 63.53 C ATOM 192 C ARG A 13 -2.881 -14.422 -27.835 1.00 43.41 C ATOM 193 O ARG A 13 -2.520 -14.979 -28.872 1.00 25.24 O ATOM 194 CB ARG A 13 -1.632 -15.489 -25.948 1.00 41.44 C ATOM 195 CG ARG A 13 -0.218 -15.603 -25.402 1.00 13.01 C ATOM 196 CD ARG A 13 0.795 -15.813 -26.517 1.00 14.15 C ATOM 197 NE ARG A 13 0.706 -17.152 -27.092 1.00 33.42 N ATOM 198 CZ ARG A 13 1.169 -18.243 -26.490 1.00 54.45 C ATOM 199 NH1 ARG A 13 1.750 -18.152 -25.302 1.00 74.31 N ATOM 200 NH2 ARG A 13 1.050 -19.427 -27.078 1.00 4.41 N ATOM 0 H ARG A 13 -2.508 -13.485 -24.812 1.00 61.50 H new ATOM 0 HA ARG A 13 -0.961 -13.813 -27.116 1.00 63.53 H new ATOM 0 HB2 ARG A 13 -2.339 -15.577 -25.123 1.00 41.44 H new ATOM 0 HB3 ARG A 13 -1.821 -16.325 -26.621 1.00 41.44 H new ATOM 0 HG2 ARG A 13 0.033 -14.699 -24.847 1.00 13.01 H new ATOM 0 HG3 ARG A 13 -0.164 -16.434 -24.699 1.00 13.01 H new ATOM 0 HD2 ARG A 13 0.632 -15.071 -27.299 1.00 14.15 H new ATOM 0 HD3 ARG A 13 1.800 -15.651 -26.128 1.00 14.15 H new ATOM 0 HE ARG A 13 0.264 -17.256 -28.006 1.00 33.42 H new ATOM 0 HH11 ARG A 13 1.843 -17.243 -24.848 1.00 74.31 H new ATOM 0 HH12 ARG A 13 2.104 -18.991 -24.842 1.00 74.31 H new ATOM 0 HH21 ARG A 13 0.603 -19.500 -27.992 1.00 4.41 H new ATOM 0 HH22 ARG A 13 1.405 -20.264 -26.616 1.00 4.41 H new ATOM 214 N ARG A 14 -4.125 -13.999 -27.636 1.00 60.32 N ATOM 215 CA ARG A 14 -5.161 -14.172 -28.647 1.00 52.21 C ATOM 216 C ARG A 14 -4.993 -13.159 -29.776 1.00 60.43 C ATOM 217 O ARG A 14 -4.867 -13.530 -30.944 1.00 55.11 O ATOM 218 CB ARG A 14 -6.548 -14.024 -28.017 1.00 45.15 C ATOM 219 CG ARG A 14 -7.303 -15.337 -27.892 1.00 3.12 C ATOM 220 CD ARG A 14 -7.375 -15.802 -26.446 1.00 15.54 C ATOM 221 NE ARG A 14 -8.127 -14.870 -25.609 1.00 34.32 N ATOM 222 CZ ARG A 14 -9.454 -14.835 -25.557 1.00 73.34 C ATOM 223 NH1 ARG A 14 -10.172 -15.675 -26.290 1.00 62.54 N ATOM 224 NH2 ARG A 14 -10.066 -13.959 -24.771 1.00 52.12 N ATOM 0 H ARG A 14 -4.440 -13.534 -26.784 1.00 60.32 H new ATOM 0 HA ARG A 14 -5.064 -15.175 -29.064 1.00 52.21 H new ATOM 0 HB2 ARG A 14 -6.443 -13.579 -27.027 1.00 45.15 H new ATOM 0 HB3 ARG A 14 -7.138 -13.331 -28.617 1.00 45.15 H new ATOM 0 HG2 ARG A 14 -8.312 -15.217 -28.288 1.00 3.12 H new ATOM 0 HG3 ARG A 14 -6.812 -16.099 -28.497 1.00 3.12 H new ATOM 0 HD2 ARG A 14 -7.843 -16.786 -26.404 1.00 15.54 H new ATOM 0 HD3 ARG A 14 -6.366 -15.912 -26.050 1.00 15.54 H new ATOM 0 HE ARG A 14 -7.604 -14.210 -25.033 1.00 34.32 H new ATOM 0 HH11 ARG A 14 -9.706 -16.350 -26.896 1.00 62.54 H new ATOM 0 HH12 ARG A 14 -11.191 -15.646 -26.248 1.00 62.54 H new ATOM 0 HH21 ARG A 14 -9.518 -13.311 -24.205 1.00 52.12 H new ATOM 0 HH22 ARG A 14 -11.085 -13.933 -24.732 1.00 52.12 H new ATOM 238 N THR A 15 -4.992 -11.878 -29.421 1.00 21.44 N ATOM 239 CA THR A 15 -4.841 -10.813 -30.403 1.00 50.50 C ATOM 240 C THR A 15 -3.373 -10.455 -30.606 1.00 30.32 C ATOM 241 O THR A 15 -3.049 -9.484 -31.287 1.00 42.14 O ATOM 242 CB THR A 15 -5.612 -9.547 -29.982 1.00 71.30 C ATOM 243 OG1 THR A 15 -5.343 -8.481 -30.900 1.00 23.44 O ATOM 244 CG2 THR A 15 -5.225 -9.121 -28.574 1.00 20.10 C ATOM 0 H THR A 15 -5.094 -11.553 -28.459 1.00 21.44 H new ATOM 0 HA THR A 15 -5.254 -11.187 -31.340 1.00 50.50 H new ATOM 0 HB THR A 15 -6.678 -9.776 -29.995 1.00 71.30 H new ATOM 0 HG1 THR A 15 -4.374 -8.378 -31.007 1.00 23.44 H new ATOM 0 HG21 THR A 15 -5.782 -8.225 -28.299 1.00 20.10 H new ATOM 0 HG22 THR A 15 -5.459 -9.923 -27.874 1.00 20.10 H new ATOM 0 HG23 THR A 15 -4.156 -8.909 -28.539 1.00 20.10 H new ATOM 252 N GLY A 16 -2.488 -11.248 -30.009 1.00 62.23 N ATOM 253 CA GLY A 16 -1.064 -10.999 -30.137 1.00 41.15 C ATOM 254 C GLY A 16 -0.698 -9.560 -29.834 1.00 3.31 C ATOM 255 O GLY A 16 -0.388 -8.785 -30.740 1.00 22.35 O ATOM 0 H GLY A 16 -2.732 -12.058 -29.439 1.00 62.23 H new ATOM 0 HA2 GLY A 16 -0.521 -11.659 -29.461 1.00 41.15 H new ATOM 0 HA3 GLY A 16 -0.744 -11.247 -31.149 1.00 41.15 H new ATOM 259 N LYS A 17 -0.734 -9.199 -28.556 1.00 14.53 N ATOM 260 CA LYS A 17 -0.404 -7.842 -28.133 1.00 74.55 C ATOM 261 C LYS A 17 -0.194 -7.779 -26.624 1.00 42.31 C ATOM 262 O LYS A 17 -1.075 -8.150 -25.848 1.00 4.12 O ATOM 263 CB LYS A 17 -1.515 -6.874 -28.546 1.00 1.55 C ATOM 264 CG LYS A 17 -2.613 -6.729 -27.506 1.00 71.41 C ATOM 265 CD LYS A 17 -3.834 -6.029 -28.078 1.00 41.52 C ATOM 266 CE LYS A 17 -3.529 -4.582 -28.436 1.00 15.25 C ATOM 267 NZ LYS A 17 -4.386 -3.630 -27.674 1.00 64.42 N ATOM 0 H LYS A 17 -0.989 -9.827 -27.794 1.00 14.53 H new ATOM 0 HA LYS A 17 0.525 -7.550 -28.623 1.00 74.55 H new ATOM 0 HB2 LYS A 17 -1.078 -5.894 -28.740 1.00 1.55 H new ATOM 0 HB3 LYS A 17 -1.956 -7.218 -29.482 1.00 1.55 H new ATOM 0 HG2 LYS A 17 -2.897 -7.714 -27.136 1.00 71.41 H new ATOM 0 HG3 LYS A 17 -2.235 -6.165 -26.653 1.00 71.41 H new ATOM 0 HD2 LYS A 17 -4.177 -6.560 -28.966 1.00 41.52 H new ATOM 0 HD3 LYS A 17 -4.647 -6.062 -27.353 1.00 41.52 H new ATOM 0 HE2 LYS A 17 -2.480 -4.370 -28.231 1.00 15.25 H new ATOM 0 HE3 LYS A 17 -3.681 -4.432 -29.505 1.00 15.25 H new ATOM 0 HZ1 LYS A 17 -4.148 -2.655 -27.946 1.00 64.42 H new ATOM 0 HZ2 LYS A 17 -5.387 -3.815 -27.889 1.00 64.42 H new ATOM 0 HZ3 LYS A 17 -4.222 -3.755 -26.655 1.00 64.42 H new ATOM 281 N CYS A 18 0.978 -7.305 -26.214 1.00 40.33 N ATOM 282 CA CYS A 18 1.304 -7.191 -24.798 1.00 44.10 C ATOM 283 C CYS A 18 2.042 -5.886 -24.513 1.00 44.01 C ATOM 284 O CYS A 18 2.526 -5.223 -25.430 1.00 1.42 O ATOM 285 CB CYS A 18 2.158 -8.380 -24.353 1.00 10.02 C ATOM 286 SG CYS A 18 1.661 -9.970 -25.091 1.00 12.35 S ATOM 0 H CYS A 18 1.718 -6.994 -26.843 1.00 40.33 H new ATOM 0 HA CYS A 18 0.371 -7.191 -24.235 1.00 44.10 H new ATOM 0 HB2 CYS A 18 3.199 -8.182 -24.609 1.00 10.02 H new ATOM 0 HB3 CYS A 18 2.107 -8.464 -23.267 1.00 10.02 H new ATOM 291 N GLN A 19 2.124 -5.525 -23.236 1.00 61.54 N ATOM 292 CA GLN A 19 2.803 -4.300 -22.831 1.00 74.10 C ATOM 293 C GLN A 19 2.715 -4.103 -21.321 1.00 62.42 C ATOM 294 O GLN A 19 1.834 -4.657 -20.663 1.00 51.24 O ATOM 295 CB GLN A 19 2.196 -3.094 -23.550 1.00 73.33 C ATOM 296 CG GLN A 19 2.128 -1.843 -22.690 1.00 30.15 C ATOM 297 CD GLN A 19 1.498 -0.670 -23.414 1.00 14.13 C ATOM 298 OE1 GLN A 19 0.292 -0.440 -23.316 1.00 32.32 O ATOM 299 NE2 GLN A 19 2.312 0.081 -24.146 1.00 71.33 N ATOM 0 H GLN A 19 1.729 -6.063 -22.465 1.00 61.54 H new ATOM 0 HA GLN A 19 3.854 -4.388 -23.107 1.00 74.10 H new ATOM 0 HB2 GLN A 19 2.784 -2.880 -24.442 1.00 73.33 H new ATOM 0 HB3 GLN A 19 1.191 -3.350 -23.885 1.00 73.33 H new ATOM 0 HG2 GLN A 19 1.556 -2.058 -21.788 1.00 30.15 H new ATOM 0 HG3 GLN A 19 3.134 -1.571 -22.372 1.00 30.15 H new ATOM 0 HE21 GLN A 19 3.305 -0.146 -24.199 1.00 71.33 H new ATOM 0 HE22 GLN A 19 1.944 0.885 -24.655 1.00 71.33 H new ATOM 308 N ARG A 20 3.635 -3.312 -20.778 1.00 71.53 N ATOM 309 CA ARG A 20 3.662 -3.044 -19.345 1.00 64.35 C ATOM 310 C ARG A 20 3.450 -1.559 -19.066 1.00 73.32 C ATOM 311 O ARG A 20 4.115 -0.705 -19.653 1.00 32.15 O ATOM 312 CB ARG A 20 4.993 -3.502 -18.745 1.00 10.41 C ATOM 313 CG ARG A 20 5.809 -2.371 -18.141 1.00 2.23 C ATOM 314 CD ARG A 20 7.048 -2.895 -17.431 1.00 33.20 C ATOM 315 NE ARG A 20 8.250 -2.160 -17.814 1.00 23.32 N ATOM 316 CZ ARG A 20 9.479 -2.530 -17.468 1.00 55.23 C ATOM 317 NH1 ARG A 20 9.665 -3.620 -16.737 1.00 4.43 N ATOM 318 NH2 ARG A 20 10.523 -1.809 -17.855 1.00 41.23 N ATOM 0 H ARG A 20 4.371 -2.846 -21.308 1.00 71.53 H new ATOM 0 HA ARG A 20 2.850 -3.603 -18.880 1.00 64.35 H new ATOM 0 HB2 ARG A 20 4.797 -4.249 -17.976 1.00 10.41 H new ATOM 0 HB3 ARG A 20 5.583 -3.990 -19.521 1.00 10.41 H new ATOM 0 HG2 ARG A 20 6.105 -1.675 -18.926 1.00 2.23 H new ATOM 0 HG3 ARG A 20 5.193 -1.813 -17.436 1.00 2.23 H new ATOM 0 HD2 ARG A 20 6.906 -2.821 -16.353 1.00 33.20 H new ATOM 0 HD3 ARG A 20 7.180 -3.952 -17.664 1.00 33.20 H new ATOM 0 HE ARG A 20 8.141 -1.317 -18.378 1.00 23.32 H new ATOM 0 HH11 ARG A 20 8.864 -4.177 -16.439 1.00 4.43 H new ATOM 0 HH12 ARG A 20 10.609 -3.902 -16.473 1.00 4.43 H new ATOM 0 HH21 ARG A 20 10.383 -0.970 -18.418 1.00 41.23 H new ATOM 0 HH22 ARG A 20 11.466 -2.093 -17.589 1.00 41.23 H new ATOM 332 N PHE A 21 2.518 -1.259 -18.167 1.00 60.14 N ATOM 333 CA PHE A 21 2.216 0.122 -17.811 1.00 43.42 C ATOM 334 C PHE A 21 3.016 0.555 -16.586 1.00 45.53 C ATOM 335 O PHE A 21 4.218 0.306 -16.498 1.00 60.21 O ATOM 336 CB PHE A 21 0.719 0.286 -17.541 1.00 3.34 C ATOM 337 CG PHE A 21 -0.143 -0.035 -18.727 1.00 72.25 C ATOM 338 CD1 PHE A 21 -1.269 0.722 -19.008 1.00 32.03 C ATOM 339 CD2 PHE A 21 0.172 -1.095 -19.563 1.00 12.04 C ATOM 340 CE1 PHE A 21 -2.065 0.429 -20.099 1.00 41.14 C ATOM 341 CE2 PHE A 21 -0.620 -1.392 -20.656 1.00 23.32 C ATOM 342 CZ PHE A 21 -1.740 -0.630 -20.924 1.00 31.21 C ATOM 0 H PHE A 21 1.959 -1.954 -17.672 1.00 60.14 H new ATOM 0 HA PHE A 21 2.498 0.757 -18.651 1.00 43.42 H new ATOM 0 HB2 PHE A 21 0.435 -0.360 -16.710 1.00 3.34 H new ATOM 0 HB3 PHE A 21 0.525 1.312 -17.228 1.00 3.34 H new ATOM 0 HD1 PHE A 21 -1.528 1.551 -18.366 1.00 32.03 H new ATOM 0 HD2 PHE A 21 1.046 -1.695 -19.358 1.00 12.04 H new ATOM 0 HE1 PHE A 21 -2.940 1.027 -20.306 1.00 41.14 H new ATOM 0 HE2 PHE A 21 -0.363 -2.220 -21.300 1.00 23.32 H new ATOM 0 HZ PHE A 21 -2.361 -0.862 -21.777 1.00 31.21 H new TER 352 PHE A 21