USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 213 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 Single : A 1 CYS N :NH3+ -141:sc= 0.571 (180deg=0.118) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -122:sc= -0.321 (180deg=-2.32!) USER MOD Single : A 13 ASN : amide:sc= -3.18 K(o=-3.2,f=-6.2!) USER MOD Single : A 14 GLN : amide:sc= -0.338 X(o=-0.34,f=0) USER MOD Single : A 22 THR OG1 : rot 12:sc= 0.00761 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.530 0.447 -0.294 1.00 24.41 N ATOM 2 CA CYS A 1 2.167 0.731 -1.574 1.00 41.51 C ATOM 3 C CYS A 1 1.283 0.280 -2.733 1.00 43.45 C ATOM 4 O CYS A 1 1.645 -0.624 -3.487 1.00 54.23 O ATOM 5 CB CYS A 1 3.528 0.038 -1.656 1.00 62.41 C ATOM 6 SG CYS A 1 3.520 -1.687 -1.068 1.00 5.40 S ATOM 0 H1 CYS A 1 1.708 1.232 0.364 1.00 24.41 H new ATOM 0 H2 CYS A 1 0.505 0.338 -0.433 1.00 24.41 H new ATOM 0 H3 CYS A 1 1.921 -0.432 0.101 1.00 24.41 H new ATOM 0 HA CYS A 1 2.312 1.809 -1.648 1.00 41.51 H new ATOM 0 HB2 CYS A 1 3.872 0.057 -2.690 1.00 62.41 H new ATOM 0 HB3 CYS A 1 4.250 0.607 -1.070 1.00 62.41 H new ATOM 11 N ILE A 2 0.125 0.917 -2.869 1.00 72.32 N ATOM 12 CA ILE A 2 -0.809 0.582 -3.937 1.00 14.11 C ATOM 13 C ILE A 2 -1.335 -0.841 -3.782 1.00 23.03 C ATOM 14 O ILE A 2 -0.563 -1.782 -3.601 1.00 22.21 O ATOM 15 CB ILE A 2 -0.155 0.728 -5.323 1.00 71.55 C ATOM 16 CG1 ILE A 2 0.223 2.187 -5.583 1.00 12.33 C ATOM 17 CG2 ILE A 2 -1.093 0.217 -6.408 1.00 25.14 C ATOM 18 CD1 ILE A 2 -0.971 3.109 -5.697 1.00 41.42 C ATOM 0 H ILE A 2 -0.189 1.667 -2.254 1.00 72.32 H new ATOM 0 HA ILE A 2 -1.640 1.284 -3.861 1.00 14.11 H new ATOM 0 HB ILE A 2 0.755 0.128 -5.343 1.00 71.55 H new ATOM 0 HG12 ILE A 2 0.866 2.537 -4.776 1.00 12.33 H new ATOM 0 HG13 ILE A 2 0.806 2.245 -6.502 1.00 12.33 H new ATOM 0 HG21 ILE A 2 -0.617 0.327 -7.382 1.00 25.14 H new ATOM 0 HG22 ILE A 2 -1.317 -0.835 -6.230 1.00 25.14 H new ATOM 0 HG23 ILE A 2 -2.018 0.793 -6.390 1.00 25.14 H new ATOM 0 HD11 ILE A 2 -0.628 4.127 -5.881 1.00 41.42 H new ATOM 0 HD12 ILE A 2 -1.604 2.784 -6.523 1.00 41.42 H new ATOM 0 HD13 ILE A 2 -1.542 3.081 -4.769 1.00 41.42 H new ATOM 30 N ALA A 3 -2.653 -0.991 -3.855 1.00 52.54 N ATOM 31 CA ALA A 3 -3.282 -2.299 -3.727 1.00 60.32 C ATOM 32 C ALA A 3 -2.927 -3.197 -4.908 1.00 13.22 C ATOM 33 O ALA A 3 -2.518 -2.716 -5.965 1.00 72.12 O ATOM 34 CB ALA A 3 -4.792 -2.150 -3.610 1.00 24.32 C ATOM 0 H ALA A 3 -3.306 -0.222 -4.002 1.00 52.54 H new ATOM 0 HA ALA A 3 -2.903 -2.769 -2.820 1.00 60.32 H new ATOM 0 HB1 ALA A 3 -5.249 -3.135 -3.515 1.00 24.32 H new ATOM 0 HB2 ALA A 3 -5.032 -1.553 -2.730 1.00 24.32 H new ATOM 0 HB3 ALA A 3 -5.179 -1.655 -4.501 1.00 24.32 H new ATOM 40 N HIS A 4 -3.086 -4.503 -4.721 1.00 22.33 N ATOM 41 CA HIS A 4 -2.782 -5.468 -5.771 1.00 61.52 C ATOM 42 C HIS A 4 -3.571 -5.158 -7.039 1.00 54.13 C ATOM 43 O HIS A 4 -4.802 -5.139 -7.027 1.00 14.41 O ATOM 44 CB HIS A 4 -3.096 -6.887 -5.296 1.00 23.33 C ATOM 45 CG HIS A 4 -2.022 -7.482 -4.437 1.00 73.53 C ATOM 46 ND1 HIS A 4 -1.274 -6.742 -3.546 1.00 73.23 N ATOM 47 CD2 HIS A 4 -1.574 -8.756 -4.336 1.00 0.41 C ATOM 48 CE1 HIS A 4 -0.411 -7.534 -2.935 1.00 50.23 C ATOM 49 NE2 HIS A 4 -0.573 -8.761 -3.396 1.00 63.12 N ATOM 0 H HIS A 4 -3.424 -4.917 -3.852 1.00 22.33 H new ATOM 0 HA HIS A 4 -1.718 -5.396 -5.999 1.00 61.52 H new ATOM 0 HB2 HIS A 4 -4.032 -6.876 -4.738 1.00 23.33 H new ATOM 0 HB3 HIS A 4 -3.251 -7.526 -6.165 1.00 23.33 H new ATOM 0 HD2 HIS A 4 -1.936 -9.609 -4.891 1.00 0.41 H new ATOM 0 HE1 HIS A 4 0.305 -7.230 -2.186 1.00 50.23 H new ATOM 0 HE2 HIS A 4 -0.041 -9.580 -3.101 1.00 63.12 H new ATOM 57 N TYR A 5 -2.855 -4.915 -8.131 1.00 54.14 N ATOM 58 CA TYR A 5 -3.489 -4.602 -9.407 1.00 0.02 C ATOM 59 C TYR A 5 -4.418 -3.399 -9.273 1.00 45.11 C ATOM 60 O TYR A 5 -5.413 -3.286 -9.988 1.00 3.15 O ATOM 61 CB TYR A 5 -4.273 -5.811 -9.921 1.00 2.32 C ATOM 62 CG TYR A 5 -3.711 -7.137 -9.461 1.00 13.14 C ATOM 63 CD1 TYR A 5 -2.467 -7.575 -9.897 1.00 21.43 C ATOM 64 CD2 TYR A 5 -4.425 -7.952 -8.591 1.00 0.13 C ATOM 65 CE1 TYR A 5 -1.950 -8.787 -9.479 1.00 41.34 C ATOM 66 CE2 TYR A 5 -3.915 -9.164 -8.167 1.00 52.11 C ATOM 67 CZ TYR A 5 -2.678 -9.577 -8.614 1.00 64.03 C ATOM 68 OH TYR A 5 -2.167 -10.784 -8.196 1.00 20.42 O ATOM 0 H TYR A 5 -1.835 -4.929 -8.159 1.00 54.14 H new ATOM 0 HA TYR A 5 -2.705 -4.355 -10.123 1.00 0.02 H new ATOM 0 HB2 TYR A 5 -5.308 -5.730 -9.589 1.00 2.32 H new ATOM 0 HB3 TYR A 5 -4.285 -5.789 -11.011 1.00 2.32 H new ATOM 0 HD1 TYR A 5 -1.894 -6.958 -10.574 1.00 21.43 H new ATOM 0 HD2 TYR A 5 -5.395 -7.633 -8.240 1.00 0.13 H new ATOM 0 HE1 TYR A 5 -0.981 -9.113 -9.828 1.00 41.34 H new ATOM 0 HE2 TYR A 5 -4.482 -9.784 -7.489 1.00 52.11 H new ATOM 0 HH TYR A 5 -2.803 -11.216 -7.589 1.00 20.42 H new ATOM 78 N GLY A 6 -4.083 -2.501 -8.351 1.00 40.35 N ATOM 79 CA GLY A 6 -4.895 -1.317 -8.140 1.00 15.01 C ATOM 80 C GLY A 6 -4.314 -0.088 -8.809 1.00 52.54 C ATOM 81 O GLY A 6 -3.099 0.024 -8.972 1.00 41.33 O ATOM 0 H GLY A 6 -3.264 -2.573 -7.747 1.00 40.35 H new ATOM 0 HA2 GLY A 6 -5.899 -1.496 -8.525 1.00 15.01 H new ATOM 0 HA3 GLY A 6 -4.992 -1.133 -7.070 1.00 15.01 H new ATOM 85 N LYS A 7 -5.184 0.838 -9.201 1.00 24.04 N ATOM 86 CA LYS A 7 -4.751 2.066 -9.857 1.00 70.00 C ATOM 87 C LYS A 7 -3.670 2.768 -9.041 1.00 33.33 C ATOM 88 O LYS A 7 -3.600 2.612 -7.821 1.00 64.13 O ATOM 89 CB LYS A 7 -5.941 3.006 -10.062 1.00 34.23 C ATOM 90 CG LYS A 7 -6.318 3.202 -11.520 1.00 63.01 C ATOM 91 CD LYS A 7 -6.171 4.654 -11.943 1.00 61.14 C ATOM 92 CE LYS A 7 -4.737 5.137 -11.789 1.00 11.33 C ATOM 93 NZ LYS A 7 -4.595 6.576 -12.147 1.00 32.13 N ATOM 0 H LYS A 7 -6.193 0.761 -9.075 1.00 24.04 H new ATOM 0 HA LYS A 7 -4.333 1.801 -10.828 1.00 70.00 H new ATOM 0 HB2 LYS A 7 -6.802 2.611 -9.523 1.00 34.23 H new ATOM 0 HB3 LYS A 7 -5.707 3.976 -9.623 1.00 34.23 H new ATOM 0 HG2 LYS A 7 -5.687 2.573 -12.148 1.00 63.01 H new ATOM 0 HG3 LYS A 7 -7.347 2.878 -11.678 1.00 63.01 H new ATOM 0 HD2 LYS A 7 -6.484 4.765 -12.981 1.00 61.14 H new ATOM 0 HD3 LYS A 7 -6.833 5.278 -11.342 1.00 61.14 H new ATOM 0 HE2 LYS A 7 -4.411 4.985 -10.760 1.00 11.33 H new ATOM 0 HE3 LYS A 7 -4.082 4.539 -12.423 1.00 11.33 H new ATOM 0 HZ1 LYS A 7 -3.898 6.676 -12.912 1.00 32.13 H new ATOM 0 HZ2 LYS A 7 -5.513 6.947 -12.464 1.00 32.13 H new ATOM 0 HZ3 LYS A 7 -4.274 7.111 -11.315 1.00 32.13 H new ATOM 107 N CYS A 8 -2.831 3.542 -9.720 1.00 61.24 N ATOM 108 CA CYS A 8 -1.754 4.269 -9.059 1.00 33.33 C ATOM 109 C CYS A 8 -1.969 5.776 -9.167 1.00 23.31 C ATOM 110 O CYS A 8 -2.772 6.242 -9.975 1.00 3.50 O ATOM 111 CB CYS A 8 -0.404 3.890 -9.670 1.00 21.51 C ATOM 112 SG CYS A 8 -0.182 2.100 -9.930 1.00 4.21 S ATOM 0 H CYS A 8 -2.876 3.682 -10.729 1.00 61.24 H new ATOM 0 HA CYS A 8 -1.757 3.994 -8.004 1.00 33.33 H new ATOM 0 HB2 CYS A 8 -0.293 4.402 -10.626 1.00 21.51 H new ATOM 0 HB3 CYS A 8 0.392 4.253 -9.020 1.00 21.51 H new ATOM 117 N ASP A 9 -1.245 6.531 -8.348 1.00 32.34 N ATOM 118 CA ASP A 9 -1.355 7.985 -8.351 1.00 65.15 C ATOM 119 C ASP A 9 -1.021 8.551 -9.728 1.00 41.31 C ATOM 120 O ASP A 9 -1.362 9.691 -10.041 1.00 54.00 O ATOM 121 CB ASP A 9 -0.425 8.590 -7.298 1.00 53.33 C ATOM 122 CG ASP A 9 -1.037 8.579 -5.911 1.00 70.12 C ATOM 123 OD1 ASP A 9 -0.869 7.568 -5.198 1.00 14.24 O ATOM 124 OD2 ASP A 9 -1.684 9.580 -5.540 1.00 13.55 O ATOM 0 H ASP A 9 -0.576 6.160 -7.674 1.00 32.34 H new ATOM 0 HA ASP A 9 -2.385 8.248 -8.109 1.00 65.15 H new ATOM 0 HB2 ASP A 9 0.512 8.034 -7.283 1.00 53.33 H new ATOM 0 HB3 ASP A 9 -0.183 9.615 -7.577 1.00 53.33 H new ATOM 129 N GLY A 10 -0.350 7.747 -10.547 1.00 21.31 N ATOM 130 CA GLY A 10 0.020 8.186 -11.880 1.00 31.32 C ATOM 131 C GLY A 10 1.521 8.294 -12.059 1.00 2.43 C ATOM 132 O GLY A 10 2.183 7.318 -12.410 1.00 62.54 O ATOM 0 H GLY A 10 -0.056 6.799 -10.311 1.00 21.31 H new ATOM 0 HA2 GLY A 10 -0.381 7.487 -12.614 1.00 31.32 H new ATOM 0 HA3 GLY A 10 -0.437 9.155 -12.080 1.00 31.32 H new ATOM 136 N ILE A 11 2.059 9.485 -11.818 1.00 4.10 N ATOM 137 CA ILE A 11 3.492 9.717 -11.955 1.00 52.33 C ATOM 138 C ILE A 11 4.285 8.846 -10.988 1.00 23.41 C ATOM 139 O ILE A 11 5.491 8.656 -11.153 1.00 74.35 O ATOM 140 CB ILE A 11 3.849 11.195 -11.708 1.00 71.12 C ATOM 141 CG1 ILE A 11 3.486 11.598 -10.277 1.00 74.35 C ATOM 142 CG2 ILE A 11 3.136 12.087 -12.713 1.00 14.42 C ATOM 143 CD1 ILE A 11 4.660 12.120 -9.480 1.00 40.11 C ATOM 0 H ILE A 11 1.525 10.304 -11.527 1.00 4.10 H new ATOM 0 HA ILE A 11 3.758 9.453 -12.979 1.00 52.33 H new ATOM 0 HB ILE A 11 4.924 11.321 -11.839 1.00 71.12 H new ATOM 0 HG12 ILE A 11 2.710 12.363 -10.309 1.00 74.35 H new ATOM 0 HG13 ILE A 11 3.062 10.736 -9.762 1.00 74.35 H new ATOM 0 HG21 ILE A 11 3.398 13.128 -12.526 1.00 14.42 H new ATOM 0 HG22 ILE A 11 3.440 11.812 -13.723 1.00 14.42 H new ATOM 0 HG23 ILE A 11 2.058 11.960 -12.611 1.00 14.42 H new ATOM 0 HD11 ILE A 11 4.329 12.386 -8.476 1.00 40.11 H new ATOM 0 HD12 ILE A 11 5.428 11.349 -9.416 1.00 40.11 H new ATOM 0 HD13 ILE A 11 5.071 13.002 -9.972 1.00 40.11 H new ATOM 155 N ILE A 12 3.601 8.317 -9.979 1.00 72.43 N ATOM 156 CA ILE A 12 4.241 7.462 -8.987 1.00 42.31 C ATOM 157 C ILE A 12 3.996 5.988 -9.290 1.00 53.13 C ATOM 158 O ILE A 12 2.915 5.462 -9.028 1.00 23.33 O ATOM 159 CB ILE A 12 3.736 7.774 -7.566 1.00 31.51 C ATOM 160 CG1 ILE A 12 4.034 9.230 -7.203 1.00 31.34 C ATOM 161 CG2 ILE A 12 4.374 6.829 -6.558 1.00 41.22 C ATOM 162 CD1 ILE A 12 3.040 9.826 -6.231 1.00 33.42 C ATOM 0 H ILE A 12 2.603 8.466 -9.827 1.00 72.43 H new ATOM 0 HA ILE A 12 5.310 7.667 -9.037 1.00 42.31 H new ATOM 0 HB ILE A 12 2.656 7.627 -7.540 1.00 31.51 H new ATOM 0 HG12 ILE A 12 5.033 9.291 -6.772 1.00 31.34 H new ATOM 0 HG13 ILE A 12 4.043 9.829 -8.114 1.00 31.34 H new ATOM 0 HG21 ILE A 12 4.007 7.062 -5.558 1.00 41.22 H new ATOM 0 HG22 ILE A 12 4.115 5.800 -6.809 1.00 41.22 H new ATOM 0 HG23 ILE A 12 5.457 6.947 -6.584 1.00 41.22 H new ATOM 0 HD11 ILE A 12 3.313 10.860 -6.019 1.00 33.42 H new ATOM 0 HD12 ILE A 12 2.042 9.797 -6.668 1.00 33.42 H new ATOM 0 HD13 ILE A 12 3.048 9.251 -5.305 1.00 33.42 H new ATOM 174 N ASN A 13 5.007 5.327 -9.843 1.00 63.05 N ATOM 175 CA ASN A 13 4.902 3.912 -10.181 1.00 50.25 C ATOM 176 C ASN A 13 5.389 3.040 -9.029 1.00 31.35 C ATOM 177 O ASN A 13 5.928 1.954 -9.244 1.00 14.41 O ATOM 178 CB ASN A 13 5.711 3.607 -11.444 1.00 34.51 C ATOM 179 CG ASN A 13 5.179 4.337 -12.662 1.00 4.52 C ATOM 180 OD1 ASN A 13 4.681 3.719 -13.602 1.00 73.02 O ATOM 181 ND2 ASN A 13 5.285 5.661 -12.650 1.00 14.22 N ATOM 0 H ASN A 13 5.909 5.748 -10.067 1.00 63.05 H new ATOM 0 HA ASN A 13 3.852 3.685 -10.366 1.00 50.25 H new ATOM 0 HB2 ASN A 13 6.752 3.887 -11.282 1.00 34.51 H new ATOM 0 HB3 ASN A 13 5.695 2.533 -11.632 1.00 34.51 H new ATOM 0 HD21 ASN A 13 4.946 6.207 -13.442 1.00 14.22 H new ATOM 0 HD22 ASN A 13 5.705 6.132 -11.849 1.00 14.22 H new ATOM 188 N GLN A 14 5.195 3.522 -7.805 1.00 55.25 N ATOM 189 CA GLN A 14 5.614 2.786 -6.619 1.00 1.12 C ATOM 190 C GLN A 14 4.604 1.699 -6.267 1.00 51.01 C ATOM 191 O GLN A 14 3.900 1.793 -5.261 1.00 23.52 O ATOM 192 CB GLN A 14 5.787 3.740 -5.436 1.00 1.13 C ATOM 193 CG GLN A 14 6.770 3.240 -4.390 1.00 2.14 C ATOM 194 CD GLN A 14 8.198 3.656 -4.685 1.00 31.34 C ATOM 195 OE1 GLN A 14 8.717 4.602 -4.091 1.00 75.12 O ATOM 196 NE2 GLN A 14 8.842 2.949 -5.606 1.00 23.23 N ATOM 0 H GLN A 14 4.750 4.419 -7.610 1.00 55.25 H new ATOM 0 HA GLN A 14 6.570 2.311 -6.837 1.00 1.12 H new ATOM 0 HB2 GLN A 14 6.125 4.708 -5.807 1.00 1.13 H new ATOM 0 HB3 GLN A 14 4.817 3.900 -4.964 1.00 1.13 H new ATOM 0 HG2 GLN A 14 6.479 3.622 -3.411 1.00 2.14 H new ATOM 0 HG3 GLN A 14 6.716 2.153 -4.337 1.00 2.14 H new ATOM 0 HE21 GLN A 14 8.373 2.173 -6.073 1.00 23.23 H new ATOM 0 HE22 GLN A 14 9.806 3.182 -5.846 1.00 23.23 H new ATOM 205 N CYS A 15 4.537 0.668 -7.103 1.00 13.03 N ATOM 206 CA CYS A 15 3.612 -0.437 -6.881 1.00 62.35 C ATOM 207 C CYS A 15 4.365 -1.708 -6.497 1.00 3.41 C ATOM 208 O CYS A 15 4.963 -2.370 -7.346 1.00 54.20 O ATOM 209 CB CYS A 15 2.775 -0.688 -8.137 1.00 34.20 C ATOM 210 SG CYS A 15 1.291 -1.705 -7.850 1.00 33.02 S ATOM 0 H CYS A 15 5.112 0.575 -7.940 1.00 13.03 H new ATOM 0 HA CYS A 15 2.950 -0.165 -6.059 1.00 62.35 H new ATOM 0 HB2 CYS A 15 2.470 0.271 -8.555 1.00 34.20 H new ATOM 0 HB3 CYS A 15 3.399 -1.178 -8.885 1.00 34.20 H new ATOM 215 N CYS A 16 4.332 -2.042 -5.211 1.00 42.03 N ATOM 216 CA CYS A 16 5.011 -3.232 -4.712 1.00 53.04 C ATOM 217 C CYS A 16 4.715 -4.438 -5.599 1.00 23.52 C ATOM 218 O CYS A 16 5.578 -4.898 -6.347 1.00 40.14 O ATOM 219 CB CYS A 16 4.580 -3.525 -3.274 1.00 2.33 C ATOM 220 SG CYS A 16 5.257 -2.363 -2.044 1.00 61.42 S ATOM 0 H CYS A 16 3.842 -1.505 -4.495 1.00 42.03 H new ATOM 0 HA CYS A 16 6.084 -3.043 -4.731 1.00 53.04 H new ATOM 0 HB2 CYS A 16 3.492 -3.501 -3.220 1.00 2.33 H new ATOM 0 HB3 CYS A 16 4.890 -4.537 -3.012 1.00 2.33 H new ATOM 225 N ASP A 17 3.491 -4.946 -5.509 1.00 20.04 N ATOM 226 CA ASP A 17 3.080 -6.098 -6.303 1.00 25.11 C ATOM 227 C ASP A 17 1.959 -5.722 -7.267 1.00 4.14 C ATOM 228 O ASP A 17 1.293 -4.698 -7.113 1.00 32.31 O ATOM 229 CB ASP A 17 2.624 -7.237 -5.390 1.00 64.40 C ATOM 230 CG ASP A 17 3.713 -8.268 -5.162 1.00 53.13 C ATOM 231 OD1 ASP A 17 4.683 -7.956 -4.442 1.00 3.34 O ATOM 232 OD2 ASP A 17 3.594 -9.386 -5.706 1.00 24.44 O ATOM 0 H ASP A 17 2.766 -4.578 -4.894 1.00 20.04 H new ATOM 0 HA ASP A 17 3.939 -6.431 -6.886 1.00 25.11 H new ATOM 0 HB2 ASP A 17 2.310 -6.826 -4.430 1.00 64.40 H new ATOM 0 HB3 ASP A 17 1.753 -7.724 -5.829 1.00 64.40 H new ATOM 237 N PRO A 18 1.746 -6.568 -8.286 1.00 11.34 N ATOM 238 CA PRO A 18 2.533 -7.789 -8.479 1.00 45.20 C ATOM 239 C PRO A 18 3.969 -7.492 -8.897 1.00 65.35 C ATOM 240 O PRO A 18 4.917 -8.030 -8.324 1.00 35.13 O ATOM 241 CB PRO A 18 1.789 -8.517 -9.601 1.00 0.01 C ATOM 242 CG PRO A 18 1.083 -7.439 -10.349 1.00 34.25 C ATOM 243 CD PRO A 18 0.720 -6.397 -9.328 1.00 14.44 C ATOM 0 HA PRO A 18 2.618 -8.369 -7.560 1.00 45.20 H new ATOM 0 HB2 PRO A 18 2.479 -9.060 -10.247 1.00 0.01 H new ATOM 0 HB3 PRO A 18 1.086 -9.247 -9.201 1.00 0.01 H new ATOM 0 HG2 PRO A 18 1.723 -7.019 -11.125 1.00 34.25 H new ATOM 0 HG3 PRO A 18 0.193 -7.826 -10.845 1.00 34.25 H new ATOM 0 HD2 PRO A 18 0.742 -5.393 -9.753 1.00 14.44 H new ATOM 0 HD3 PRO A 18 -0.284 -6.554 -8.933 1.00 14.44 H new ATOM 251 N TRP A 19 4.123 -6.634 -9.899 1.00 63.23 N ATOM 252 CA TRP A 19 5.445 -6.266 -10.394 1.00 22.11 C ATOM 253 C TRP A 19 5.609 -4.751 -10.434 1.00 10.22 C ATOM 254 O TRP A 19 5.999 -4.132 -9.443 1.00 20.24 O ATOM 255 CB TRP A 19 5.672 -6.853 -11.788 1.00 42.10 C ATOM 256 CG TRP A 19 5.996 -8.316 -11.771 1.00 71.30 C ATOM 257 CD1 TRP A 19 5.186 -9.339 -12.174 1.00 61.50 C ATOM 258 CD2 TRP A 19 7.216 -8.919 -11.327 1.00 2.14 C ATOM 259 NE1 TRP A 19 5.830 -10.542 -12.007 1.00 35.01 N ATOM 260 CE2 TRP A 19 7.077 -10.311 -11.489 1.00 74.24 C ATOM 261 CE3 TRP A 19 8.414 -8.418 -10.809 1.00 73.11 C ATOM 262 CZ2 TRP A 19 8.089 -11.205 -11.151 1.00 42.05 C ATOM 263 CZ3 TRP A 19 9.418 -9.307 -10.474 1.00 13.40 C ATOM 264 CH2 TRP A 19 9.251 -10.687 -10.647 1.00 20.11 C ATOM 0 H TRP A 19 3.349 -6.180 -10.385 1.00 63.23 H new ATOM 0 HA TRP A 19 6.188 -6.675 -9.710 1.00 22.11 H new ATOM 0 HB2 TRP A 19 4.779 -6.693 -12.392 1.00 42.10 H new ATOM 0 HB3 TRP A 19 6.485 -6.314 -12.273 1.00 42.10 H new ATOM 0 HD1 TRP A 19 4.187 -9.220 -12.566 1.00 61.50 H new ATOM 0 HE1 TRP A 19 5.442 -11.458 -12.232 1.00 35.01 H new ATOM 0 HE3 TRP A 19 8.552 -7.356 -10.673 1.00 73.11 H new ATOM 0 HZ2 TRP A 19 7.962 -12.269 -11.282 1.00 42.05 H new ATOM 0 HZ3 TRP A 19 10.347 -8.931 -10.072 1.00 13.40 H new ATOM 0 HH2 TRP A 19 10.055 -11.355 -10.377 1.00 20.11 H new ATOM 275 N LEU A 20 5.309 -4.158 -11.584 1.00 52.20 N ATOM 276 CA LEU A 20 5.423 -2.713 -11.753 1.00 33.24 C ATOM 277 C LEU A 20 4.098 -2.113 -12.213 1.00 44.34 C ATOM 278 O LEU A 20 3.219 -2.823 -12.703 1.00 3.31 O ATOM 279 CB LEU A 20 6.524 -2.383 -12.761 1.00 41.14 C ATOM 280 CG LEU A 20 6.121 -2.434 -14.236 1.00 3.04 C ATOM 281 CD1 LEU A 20 7.258 -1.939 -15.117 1.00 32.41 C ATOM 282 CD2 LEU A 20 5.715 -3.847 -14.629 1.00 10.22 C ATOM 0 H LEU A 20 4.985 -4.655 -12.414 1.00 52.20 H new ATOM 0 HA LEU A 20 5.682 -2.278 -10.788 1.00 33.24 H new ATOM 0 HB2 LEU A 20 6.902 -1.384 -12.542 1.00 41.14 H new ATOM 0 HB3 LEU A 20 7.350 -3.077 -12.607 1.00 41.14 H new ATOM 0 HG LEU A 20 5.263 -1.777 -14.382 1.00 3.04 H new ATOM 0 HD11 LEU A 20 6.953 -1.982 -16.163 1.00 32.41 H new ATOM 0 HD12 LEU A 20 7.502 -0.910 -14.852 1.00 32.41 H new ATOM 0 HD13 LEU A 20 8.135 -2.569 -14.968 1.00 32.41 H new ATOM 0 HD21 LEU A 20 5.431 -3.865 -15.681 1.00 10.22 H new ATOM 0 HD22 LEU A 20 6.553 -4.525 -14.468 1.00 10.22 H new ATOM 0 HD23 LEU A 20 4.869 -4.165 -14.020 1.00 10.22 H new ATOM 294 N CYS A 21 3.963 -0.800 -12.056 1.00 21.32 N ATOM 295 CA CYS A 21 2.747 -0.103 -12.457 1.00 5.31 C ATOM 296 C CYS A 21 2.876 0.441 -13.877 1.00 33.10 C ATOM 297 O CYS A 21 3.549 1.445 -14.112 1.00 24.23 O ATOM 298 CB CYS A 21 2.447 1.041 -11.486 1.00 41.34 C ATOM 299 SG CYS A 21 0.773 1.740 -11.656 1.00 44.31 S ATOM 0 H CYS A 21 4.681 -0.198 -11.654 1.00 21.32 H new ATOM 0 HA CYS A 21 1.923 -0.817 -12.433 1.00 5.31 H new ATOM 0 HB2 CYS A 21 2.577 0.681 -10.465 1.00 41.34 H new ATOM 0 HB3 CYS A 21 3.178 1.835 -11.639 1.00 41.34 H new ATOM 304 N THR A 22 2.224 -0.229 -14.822 1.00 71.24 N ATOM 305 CA THR A 22 2.265 0.185 -16.219 1.00 60.11 C ATOM 306 C THR A 22 0.896 0.043 -16.875 1.00 44.02 C ATOM 307 O THR A 22 0.241 -0.995 -16.782 1.00 65.45 O ATOM 308 CB THR A 22 3.293 -0.638 -17.019 1.00 11.41 C ATOM 309 OG1 THR A 22 4.619 -0.185 -16.724 1.00 10.12 O ATOM 310 CG2 THR A 22 3.033 -0.522 -18.513 1.00 61.44 C ATOM 0 H THR A 22 1.661 -1.061 -14.645 1.00 71.24 H new ATOM 0 HA THR A 22 2.563 1.233 -16.229 1.00 60.11 H new ATOM 0 HB THR A 22 3.194 -1.684 -16.729 1.00 11.41 H new ATOM 0 HG1 THR A 22 4.595 0.415 -15.949 1.00 10.12 H new ATOM 0 HG21 THR A 22 3.771 -1.111 -19.058 1.00 61.44 H new ATOM 0 HG22 THR A 22 2.034 -0.894 -18.738 1.00 61.44 H new ATOM 0 HG23 THR A 22 3.108 0.523 -18.815 1.00 61.44 H new ATOM 318 N PRO A 23 0.452 1.110 -17.556 1.00 11.15 N ATOM 319 CA PRO A 23 1.222 2.352 -17.672 1.00 65.32 C ATOM 320 C PRO A 23 1.308 3.107 -16.351 1.00 10.35 C ATOM 321 O PRO A 23 0.640 2.773 -15.372 1.00 71.51 O ATOM 322 CB PRO A 23 0.433 3.164 -18.702 1.00 61.52 C ATOM 323 CG PRO A 23 -0.960 2.646 -18.605 1.00 74.12 C ATOM 324 CD PRO A 23 -0.837 1.187 -18.263 1.00 34.12 C ATOM 0 HA PRO A 23 2.257 2.164 -17.959 1.00 65.32 H new ATOM 0 HB2 PRO A 23 0.475 4.231 -18.482 1.00 61.52 H new ATOM 0 HB3 PRO A 23 0.837 3.030 -19.706 1.00 61.52 H new ATOM 0 HG2 PRO A 23 -1.522 3.180 -17.839 1.00 74.12 H new ATOM 0 HG3 PRO A 23 -1.493 2.783 -19.546 1.00 74.12 H new ATOM 0 HD2 PRO A 23 -1.661 0.851 -17.634 1.00 34.12 H new ATOM 0 HD3 PRO A 23 -0.843 0.563 -19.157 1.00 34.12 H new ATOM 332 N PRO A 24 2.149 4.152 -16.318 1.00 72.24 N ATOM 333 CA PRO A 24 2.340 4.977 -15.122 1.00 45.33 C ATOM 334 C PRO A 24 1.116 5.828 -14.803 1.00 31.14 C ATOM 335 O PRO A 24 0.595 5.788 -13.688 1.00 33.53 O ATOM 336 CB PRO A 24 3.529 5.868 -15.493 1.00 14.41 C ATOM 337 CG PRO A 24 3.500 5.938 -16.981 1.00 24.12 C ATOM 338 CD PRO A 24 2.977 4.608 -17.448 1.00 32.24 C ATOM 0 HA PRO A 24 2.505 4.371 -14.231 1.00 45.33 H new ATOM 0 HB2 PRO A 24 3.435 6.859 -15.048 1.00 14.41 H new ATOM 0 HB3 PRO A 24 4.468 5.445 -15.135 1.00 14.41 H new ATOM 0 HG2 PRO A 24 2.858 6.751 -17.321 1.00 24.12 H new ATOM 0 HG3 PRO A 24 4.495 6.129 -17.382 1.00 24.12 H new ATOM 0 HD2 PRO A 24 2.391 4.705 -18.362 1.00 32.24 H new ATOM 0 HD3 PRO A 24 3.787 3.910 -17.661 1.00 32.24 H new ATOM 346 N ILE A 25 0.662 6.596 -15.787 1.00 13.21 N ATOM 347 CA ILE A 25 -0.503 7.455 -15.610 1.00 23.13 C ATOM 348 C ILE A 25 -1.769 6.776 -16.120 1.00 32.22 C ATOM 349 O ILE A 25 -1.875 6.445 -17.301 1.00 74.11 O ATOM 350 CB ILE A 25 -0.326 8.800 -16.338 1.00 51.32 C ATOM 351 CG1 ILE A 25 1.139 9.240 -16.295 1.00 13.23 C ATOM 352 CG2 ILE A 25 -1.222 9.861 -15.716 1.00 72.13 C ATOM 353 CD1 ILE A 25 1.387 10.579 -16.953 1.00 42.21 C ATOM 0 H ILE A 25 1.083 6.641 -16.715 1.00 13.21 H new ATOM 0 HA ILE A 25 -0.599 7.640 -14.540 1.00 23.13 H new ATOM 0 HB ILE A 25 -0.617 8.673 -17.381 1.00 51.32 H new ATOM 0 HG12 ILE A 25 1.465 9.289 -15.256 1.00 13.23 H new ATOM 0 HG13 ILE A 25 1.752 8.484 -16.786 1.00 13.23 H new ATOM 0 HG21 ILE A 25 -1.086 10.806 -16.242 1.00 72.13 H new ATOM 0 HG22 ILE A 25 -2.264 9.549 -15.794 1.00 72.13 H new ATOM 0 HG23 ILE A 25 -0.960 9.989 -14.666 1.00 72.13 H new ATOM 0 HD11 ILE A 25 2.446 10.827 -16.885 1.00 42.21 H new ATOM 0 HD12 ILE A 25 1.092 10.529 -18.001 1.00 42.21 H new ATOM 0 HD13 ILE A 25 0.801 11.347 -16.448 1.00 42.21 H new ATOM 365 N ILE A 26 -2.728 6.573 -15.222 1.00 64.21 N ATOM 366 CA ILE A 26 -3.988 5.936 -15.582 1.00 73.02 C ATOM 367 C ILE A 26 -3.774 4.481 -15.986 1.00 2.14 C ATOM 368 O ILE A 26 -3.991 4.107 -17.137 1.00 71.22 O ATOM 369 CB ILE A 26 -4.685 6.680 -16.737 1.00 32.32 C ATOM 370 CG1 ILE A 26 -4.704 8.185 -16.465 1.00 1.32 C ATOM 371 CG2 ILE A 26 -6.099 6.153 -16.929 1.00 15.01 C ATOM 372 CD1 ILE A 26 -5.388 8.557 -15.168 1.00 33.40 C ATOM 0 H ILE A 26 -2.656 6.841 -14.240 1.00 64.21 H new ATOM 0 HA ILE A 26 -4.625 5.975 -14.698 1.00 73.02 H new ATOM 0 HB ILE A 26 -4.124 6.503 -17.655 1.00 32.32 H new ATOM 0 HG12 ILE A 26 -3.679 8.555 -16.445 1.00 1.32 H new ATOM 0 HG13 ILE A 26 -5.208 8.689 -17.290 1.00 1.32 H new ATOM 0 HG21 ILE A 26 -6.579 6.688 -17.748 1.00 15.01 H new ATOM 0 HG22 ILE A 26 -6.062 5.089 -17.163 1.00 15.01 H new ATOM 0 HG23 ILE A 26 -6.671 6.304 -16.013 1.00 15.01 H new ATOM 0 HD11 ILE A 26 -5.364 9.639 -15.041 1.00 33.40 H new ATOM 0 HD12 ILE A 26 -6.424 8.218 -15.192 1.00 33.40 H new ATOM 0 HD13 ILE A 26 -4.870 8.082 -14.334 1.00 33.40 H new ATOM 384 N GLY A 27 -3.347 3.664 -15.028 1.00 31.43 N ATOM 385 CA GLY A 27 -3.112 2.258 -15.302 1.00 40.12 C ATOM 386 C GLY A 27 -3.034 1.426 -14.038 1.00 21.51 C ATOM 387 O GLY A 27 -3.155 1.951 -12.931 1.00 42.32 O ATOM 0 H GLY A 27 -3.160 3.950 -14.067 1.00 31.43 H new ATOM 0 HA2 GLY A 27 -3.912 1.876 -15.936 1.00 40.12 H new ATOM 0 HA3 GLY A 27 -2.183 2.151 -15.862 1.00 40.12 H new ATOM 391 N PHE A 28 -2.833 0.122 -14.201 1.00 41.11 N ATOM 392 CA PHE A 28 -2.742 -0.786 -13.064 1.00 3.35 C ATOM 393 C PHE A 28 -1.505 -1.673 -13.174 1.00 34.23 C ATOM 394 O PHE A 28 -1.154 -2.137 -14.259 1.00 54.32 O ATOM 395 CB PHE A 28 -3.999 -1.653 -12.974 1.00 14.43 C ATOM 396 CG PHE A 28 -5.265 -0.908 -13.290 1.00 43.22 C ATOM 397 CD1 PHE A 28 -5.694 -0.769 -14.600 1.00 65.33 C ATOM 398 CD2 PHE A 28 -6.025 -0.346 -12.277 1.00 50.33 C ATOM 399 CE1 PHE A 28 -6.858 -0.085 -14.895 1.00 43.10 C ATOM 400 CE2 PHE A 28 -7.190 0.339 -12.566 1.00 11.41 C ATOM 401 CZ PHE A 28 -7.606 0.471 -13.876 1.00 54.13 C ATOM 0 H PHE A 28 -2.730 -0.329 -15.110 1.00 41.11 H new ATOM 0 HA PHE A 28 -2.658 -0.186 -12.158 1.00 3.35 H new ATOM 0 HB2 PHE A 28 -3.901 -2.494 -13.661 1.00 14.43 H new ATOM 0 HB3 PHE A 28 -4.073 -2.069 -11.969 1.00 14.43 H new ATOM 0 HD1 PHE A 28 -5.112 -1.201 -15.401 1.00 65.33 H new ATOM 0 HD2 PHE A 28 -5.704 -0.444 -11.251 1.00 50.33 H new ATOM 0 HE1 PHE A 28 -7.182 0.015 -15.920 1.00 43.10 H new ATOM 0 HE2 PHE A 28 -7.775 0.771 -11.767 1.00 11.41 H new ATOM 0 HZ PHE A 28 -8.515 1.008 -14.103 1.00 54.13 H new ATOM 411 N CYS A 29 -0.848 -1.905 -12.042 1.00 74.33 N ATOM 412 CA CYS A 29 0.349 -2.736 -12.009 1.00 44.44 C ATOM 413 C CYS A 29 -0.009 -4.213 -12.148 1.00 44.51 C ATOM 414 O CYS A 29 -0.862 -4.727 -11.424 1.00 53.40 O ATOM 415 CB CYS A 29 1.119 -2.506 -10.707 1.00 71.21 C ATOM 416 SG CYS A 29 0.118 -2.735 -9.202 1.00 42.31 S ATOM 0 H CYS A 29 -1.125 -1.529 -11.135 1.00 74.33 H new ATOM 0 HA CYS A 29 0.980 -2.453 -12.851 1.00 44.44 H new ATOM 0 HB2 CYS A 29 1.968 -3.189 -10.674 1.00 71.21 H new ATOM 0 HB3 CYS A 29 1.524 -1.494 -10.711 1.00 71.21 H new ATOM 421 N LEU A 30 0.650 -4.890 -13.082 1.00 55.34 N ATOM 422 CA LEU A 30 0.402 -6.308 -13.317 1.00 32.13 C ATOM 423 C LEU A 30 1.709 -7.056 -13.560 1.00 75.24 C ATOM 424 O LEU A 30 2.614 -6.546 -14.220 1.00 1.14 O ATOM 425 CB LEU A 30 -0.535 -6.492 -14.512 1.00 41.21 C ATOM 426 CG LEU A 30 -2.016 -6.215 -14.253 1.00 12.21 C ATOM 427 CD1 LEU A 30 -2.405 -4.846 -14.790 1.00 32.23 C ATOM 428 CD2 LEU A 30 -2.879 -7.300 -14.879 1.00 73.41 C ATOM 0 H LEU A 30 1.360 -4.480 -13.689 1.00 55.34 H new ATOM 0 HA LEU A 30 -0.071 -6.721 -12.426 1.00 32.13 H new ATOM 0 HB2 LEU A 30 -0.199 -5.837 -15.316 1.00 41.21 H new ATOM 0 HB3 LEU A 30 -0.435 -7.516 -14.872 1.00 41.21 H new ATOM 0 HG LEU A 30 -2.184 -6.221 -13.176 1.00 12.21 H new ATOM 0 HD11 LEU A 30 -3.463 -4.666 -14.597 1.00 32.23 H new ATOM 0 HD12 LEU A 30 -1.810 -4.078 -14.295 1.00 32.23 H new ATOM 0 HD13 LEU A 30 -2.221 -4.811 -15.864 1.00 32.23 H new ATOM 0 HD21 LEU A 30 -3.930 -7.086 -14.685 1.00 73.41 H new ATOM 0 HD22 LEU A 30 -2.707 -7.326 -15.955 1.00 73.41 H new ATOM 0 HD23 LEU A 30 -2.619 -8.266 -14.447 1.00 73.41 H new TER 440 LEU A 30