USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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 ARG N :NH3+ 171:sc= 1.05 (180deg=0.706!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.617 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -15.543 1.784 -2.840 1.00 0.00 N ATOM 2 CA ARG A 1 -14.826 2.231 -1.657 1.00 0.00 C ATOM 3 C ARG A 1 -14.650 1.071 -0.674 1.00 0.00 C ATOM 4 O ARG A 1 -15.569 0.744 0.075 1.00 0.00 O ATOM 5 CB ARG A 1 -15.570 3.372 -0.961 1.00 0.00 C ATOM 6 CG ARG A 1 -15.199 4.724 -1.575 1.00 0.00 C ATOM 7 CD ARG A 1 -16.410 5.371 -2.249 1.00 0.00 C ATOM 8 NE ARG A 1 -16.978 6.419 -1.371 1.00 0.00 N ATOM 9 CZ ARG A 1 -16.570 7.706 -1.367 1.00 0.00 C ATOM 10 NH1 ARG A 1 -15.586 8.115 -2.195 1.00 0.00 N ATOM 11 NH2 ARG A 1 -17.148 8.557 -0.540 1.00 0.00 N ATOM 0 H1 ARG A 1 -15.790 2.606 -3.428 1.00 0.00 H new ATOM 0 H2 ARG A 1 -14.941 1.136 -3.387 1.00 0.00 H new ATOM 0 H3 ARG A 1 -16.412 1.290 -2.553 1.00 0.00 H new ATOM 0 HA ARG A 1 -13.849 2.592 -1.977 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -16.645 3.214 -1.044 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -15.329 3.373 0.102 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -14.813 5.386 -0.800 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -14.401 4.589 -2.305 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -16.116 5.805 -3.204 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -17.165 4.615 -2.462 1.00 0.00 H new ATOM 0 HE ARG A 1 -17.724 6.152 -0.729 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -15.145 7.450 -2.830 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -15.284 9.089 -2.186 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -17.890 8.239 0.083 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -16.852 9.533 -0.524 1.00 0.00 H new ATOM 27 N TRP A 2 -13.464 0.483 -0.710 1.00 0.00 N ATOM 28 CA TRP A 2 -13.155 -0.633 0.169 1.00 0.00 C ATOM 29 C TRP A 2 -11.653 -0.607 0.456 1.00 0.00 C ATOM 30 O TRP A 2 -10.930 0.233 -0.077 1.00 0.00 O ATOM 31 CB TRP A 2 -13.624 -1.956 -0.440 1.00 0.00 C ATOM 32 CG TRP A 2 -12.921 -2.323 -1.748 1.00 0.00 C ATOM 33 CD1 TRP A 2 -11.896 -3.168 -1.924 1.00 0.00 C ATOM 34 CD2 TRP A 2 -13.234 -1.820 -3.064 1.00 0.00 C ATOM 35 NE1 TRP A 2 -11.527 -3.246 -3.252 1.00 0.00 N ATOM 36 CE2 TRP A 2 -12.367 -2.400 -3.967 1.00 0.00 C ATOM 37 CE3 TRP A 2 -14.218 -0.905 -3.477 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -12.396 -2.130 -5.340 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -14.234 -0.645 -4.853 1.00 0.00 C ATOM 40 CH2 TRP A 2 -13.368 -1.221 -5.775 1.00 0.00 C ATOM 0 H TRP A 2 -12.705 0.758 -1.334 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.691 -0.540 1.113 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.462 -2.755 0.284 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.698 -1.901 -0.620 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.419 -3.719 -1.127 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.776 -3.819 -3.638 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.907 -0.439 -2.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.706 -2.598 -6.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.971 0.052 -5.224 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -13.445 -0.969 -6.822 1.00 0.00 H new ATOM 51 N CYS A 3 -11.228 -1.537 1.299 1.00 0.00 N ATOM 52 CA CYS A 3 -9.825 -1.631 1.664 1.00 0.00 C ATOM 53 C CYS A 3 -9.129 -2.558 0.665 1.00 0.00 C ATOM 54 O CYS A 3 -9.701 -3.563 0.244 1.00 0.00 O ATOM 55 CB CYS A 3 -9.646 -2.110 3.106 1.00 0.00 C ATOM 56 SG CYS A 3 -10.431 -1.045 4.371 1.00 0.00 S ATOM 0 H CYS A 3 -11.831 -2.232 1.740 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.369 -0.642 1.620 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.056 -3.116 3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.580 -2.180 3.321 1.00 0.00 H new ATOM 61 N VAL A 4 -7.906 -2.188 0.315 1.00 0.00 N ATOM 62 CA VAL A 4 -7.127 -2.974 -0.627 1.00 0.00 C ATOM 63 C VAL A 4 -5.639 -2.812 -0.311 1.00 0.00 C ATOM 64 O VAL A 4 -5.233 -1.820 0.292 1.00 0.00 O ATOM 65 CB VAL A 4 -7.481 -2.574 -2.061 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.978 -2.749 -2.325 1.00 0.00 C ATOM 67 CG2 VAL A 4 -7.036 -1.140 -2.356 1.00 0.00 C ATOM 0 H VAL A 4 -7.435 -1.354 0.667 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.366 -4.033 -0.531 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.942 -3.238 -2.737 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.203 -2.458 -3.351 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.254 -3.793 -2.175 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.545 -2.121 -1.637 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.299 -0.881 -3.381 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.535 -0.456 -1.669 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.957 -1.060 -2.228 1.00 0.00 H new ATOM 77 N TYR A 5 -4.866 -3.803 -0.732 1.00 0.00 N ATOM 78 CA TYR A 5 -3.432 -3.783 -0.502 1.00 0.00 C ATOM 79 C TYR A 5 -2.692 -3.189 -1.702 1.00 0.00 C ATOM 80 O TYR A 5 -3.051 -3.452 -2.849 1.00 0.00 O ATOM 81 CB TYR A 5 -3.012 -5.244 -0.330 1.00 0.00 C ATOM 82 CG TYR A 5 -4.092 -6.133 0.291 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.932 -5.623 1.260 1.00 0.00 C ATOM 84 CD2 TYR A 5 -4.225 -7.444 -0.118 1.00 0.00 C ATOM 85 CE1 TYR A 5 -5.948 -6.459 1.845 1.00 0.00 C ATOM 86 CE2 TYR A 5 -5.241 -8.281 0.467 1.00 0.00 C ATOM 87 CZ TYR A 5 -6.052 -7.747 1.419 1.00 0.00 C ATOM 88 OH TYR A 5 -7.012 -8.537 1.971 1.00 0.00 O ATOM 0 H TYR A 5 -5.206 -4.625 -1.231 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.192 -3.174 0.369 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.738 -5.650 -1.304 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.120 -5.284 0.295 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.827 -4.597 1.580 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.568 -7.843 -0.877 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.612 -6.073 2.604 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.356 -9.309 0.157 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.970 -9.431 1.571 1.00 0.00 H new ATOM 98 N ALA A 6 -1.672 -2.401 -1.397 1.00 0.00 N ATOM 99 CA ALA A 6 -0.878 -1.768 -2.437 1.00 0.00 C ATOM 100 C ALA A 6 0.553 -1.574 -1.933 1.00 0.00 C ATOM 101 O ALA A 6 0.791 -1.538 -0.726 1.00 0.00 O ATOM 102 CB ALA A 6 -1.535 -0.449 -2.849 1.00 0.00 C ATOM 0 H ALA A 6 -1.377 -2.186 -0.445 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.832 -2.400 -3.324 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.940 0.026 -3.629 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.538 -0.645 -3.227 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.595 0.213 -1.985 1.00 0.00 H new ATOM 108 N TYR A 7 1.470 -1.454 -2.882 1.00 0.00 N ATOM 109 CA TYR A 7 2.872 -1.265 -2.549 1.00 0.00 C ATOM 110 C TYR A 7 3.402 0.046 -3.133 1.00 0.00 C ATOM 111 O TYR A 7 2.826 0.588 -4.076 1.00 0.00 O ATOM 112 CB TYR A 7 3.619 -2.435 -3.192 1.00 0.00 C ATOM 113 CG TYR A 7 2.944 -3.792 -2.988 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.129 -4.485 -1.809 1.00 0.00 C ATOM 115 CD2 TYR A 7 2.149 -4.324 -3.983 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.493 -5.763 -1.617 1.00 0.00 C ATOM 117 CE2 TYR A 7 1.513 -5.602 -3.792 1.00 0.00 C ATOM 118 CZ TYR A 7 1.717 -6.258 -2.618 1.00 0.00 C ATOM 119 OH TYR A 7 1.116 -7.465 -2.437 1.00 0.00 O ATOM 0 H TYR A 7 1.269 -1.484 -3.882 1.00 0.00 H new ATOM 0 HA TYR A 7 3.008 -1.225 -1.468 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.717 -2.247 -4.261 1.00 0.00 H new ATOM 0 HB3 TYR A 7 4.628 -2.478 -2.782 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.751 -4.069 -1.030 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.004 -3.782 -4.905 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.629 -6.315 -0.699 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.889 -6.029 -4.563 1.00 0.00 H new ATOM 0 HH TYR A 7 0.592 -7.692 -3.233 1.00 0.00 H new ATOM 129 N VAL A 8 4.493 0.519 -2.549 1.00 0.00 N ATOM 130 CA VAL A 8 5.107 1.756 -3.000 1.00 0.00 C ATOM 131 C VAL A 8 6.626 1.651 -2.848 1.00 0.00 C ATOM 132 O VAL A 8 7.120 0.866 -2.041 1.00 0.00 O ATOM 133 CB VAL A 8 4.511 2.943 -2.241 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.068 2.529 -0.836 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.499 4.109 -2.183 1.00 0.00 C ATOM 0 H VAL A 8 4.968 0.068 -1.767 1.00 0.00 H new ATOM 0 HA VAL A 8 4.897 1.924 -4.056 1.00 0.00 H new ATOM 0 HB VAL A 8 3.628 3.279 -2.785 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.648 3.391 -0.318 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.313 1.746 -0.908 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.927 2.154 -0.279 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.050 4.939 -1.638 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.409 3.790 -1.674 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.743 4.429 -3.196 1.00 0.00 H new ATOM 145 N ARG A 9 7.324 2.454 -3.637 1.00 0.00 N ATOM 146 CA ARG A 9 8.777 2.462 -3.600 1.00 0.00 C ATOM 147 C ARG A 9 9.278 3.540 -2.637 1.00 0.00 C ATOM 148 O ARG A 9 9.167 4.731 -2.921 1.00 0.00 O ATOM 149 CB ARG A 9 9.361 2.719 -4.991 1.00 0.00 C ATOM 150 CG ARG A 9 10.745 3.364 -4.893 1.00 0.00 C ATOM 151 CD ARG A 9 11.454 3.349 -6.248 1.00 0.00 C ATOM 152 NE ARG A 9 11.428 4.702 -6.849 1.00 0.00 N ATOM 153 CZ ARG A 9 12.301 5.132 -7.784 1.00 0.00 C ATOM 154 NH1 ARG A 9 13.279 4.317 -8.235 1.00 0.00 N ATOM 155 NH2 ARG A 9 12.184 6.361 -8.251 1.00 0.00 N ATOM 0 H ARG A 9 6.911 3.104 -4.306 1.00 0.00 H new ATOM 0 HA ARG A 9 9.106 1.482 -3.255 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.432 1.780 -5.539 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.692 3.368 -5.556 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.647 4.391 -4.541 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.347 2.831 -4.157 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.485 3.017 -6.125 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.967 2.637 -6.914 1.00 0.00 H new ATOM 0 HE ARG A 9 10.705 5.350 -6.537 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.362 3.369 -7.869 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.935 4.650 -8.942 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.442 6.970 -7.905 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.835 6.702 -8.958 1.00 0.00 H new ATOM 169 N ILE A 10 9.818 3.082 -1.517 1.00 0.00 N ATOM 170 CA ILE A 10 10.336 3.992 -0.510 1.00 0.00 C ATOM 171 C ILE A 10 11.691 3.480 -0.015 1.00 0.00 C ATOM 172 O ILE A 10 11.837 2.298 0.293 1.00 0.00 O ATOM 173 CB ILE A 10 9.311 4.195 0.607 1.00 0.00 C ATOM 174 CG1 ILE A 10 8.086 4.956 0.095 1.00 0.00 C ATOM 175 CG2 ILE A 10 9.947 4.882 1.817 1.00 0.00 C ATOM 176 CD1 ILE A 10 7.989 6.339 0.742 1.00 0.00 C ATOM 0 H ILE A 10 9.908 2.093 -1.285 1.00 0.00 H new ATOM 0 HA ILE A 10 10.505 4.979 -0.940 1.00 0.00 H new ATOM 0 HB ILE A 10 8.967 3.215 0.937 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.145 5.061 -0.988 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.183 4.385 0.311 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.197 5.014 2.596 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.762 4.266 2.198 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.337 5.856 1.520 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.110 6.858 0.361 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.905 6.230 1.823 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.883 6.916 0.504 1.00 0.00 H new ATOM 188 N ARG A 11 12.647 4.396 0.046 1.00 0.00 N ATOM 189 CA ARG A 11 13.984 4.052 0.499 1.00 0.00 C ATOM 190 C ARG A 11 14.613 3.021 -0.441 1.00 0.00 C ATOM 191 O ARG A 11 15.336 2.130 0.004 1.00 0.00 O ATOM 192 CB ARG A 11 13.957 3.487 1.920 1.00 0.00 C ATOM 193 CG ARG A 11 14.016 4.609 2.958 1.00 0.00 C ATOM 194 CD ARG A 11 15.075 4.317 4.022 1.00 0.00 C ATOM 195 NE ARG A 11 16.419 4.286 3.403 1.00 0.00 N ATOM 196 CZ ARG A 11 17.147 5.388 3.118 1.00 0.00 C ATOM 197 NH1 ARG A 11 16.665 6.618 3.395 1.00 0.00 N ATOM 198 NH2 ARG A 11 18.336 5.243 2.565 1.00 0.00 N ATOM 0 H ARG A 11 12.522 5.375 -0.211 1.00 0.00 H new ATOM 0 HA ARG A 11 14.580 4.964 0.495 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.050 2.900 2.065 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.800 2.811 2.062 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.242 5.554 2.464 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.041 4.722 3.432 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.041 5.080 4.800 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.865 3.362 4.503 1.00 0.00 H new ATOM 0 HE ARG A 11 16.821 3.376 3.177 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.745 6.721 3.823 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.221 7.445 3.177 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.692 4.310 2.359 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.899 6.064 2.343 1.00 0.00 H new ATOM 212 N GLY A 12 14.316 3.177 -1.723 1.00 0.00 N ATOM 213 CA GLY A 12 14.844 2.271 -2.729 1.00 0.00 C ATOM 214 C GLY A 12 14.368 0.838 -2.479 1.00 0.00 C ATOM 215 O GLY A 12 14.936 -0.111 -3.018 1.00 0.00 O ATOM 0 H GLY A 12 13.717 3.917 -2.088 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.526 2.596 -3.720 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.933 2.304 -2.717 1.00 0.00 H new ATOM 218 N VAL A 13 13.330 0.726 -1.663 1.00 0.00 N ATOM 219 CA VAL A 13 12.772 -0.575 -1.336 1.00 0.00 C ATOM 220 C VAL A 13 11.261 -0.551 -1.576 1.00 0.00 C ATOM 221 O VAL A 13 10.652 0.517 -1.620 1.00 0.00 O ATOM 222 CB VAL A 13 13.144 -0.958 0.097 1.00 0.00 C ATOM 223 CG1 VAL A 13 12.980 -2.463 0.322 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.565 -0.505 0.435 1.00 0.00 C ATOM 0 H VAL A 13 12.861 1.515 -1.219 1.00 0.00 H new ATOM 0 HA VAL A 13 13.192 -1.345 -1.983 1.00 0.00 H new ATOM 0 HB VAL A 13 12.460 -0.442 0.770 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.251 -2.709 1.349 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.943 -2.747 0.142 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.629 -3.006 -0.365 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.804 -0.790 1.460 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.270 -0.980 -0.247 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.635 0.578 0.334 1.00 0.00 H new ATOM 234 N LEU A 14 10.699 -1.742 -1.725 1.00 0.00 N ATOM 235 CA LEU A 14 9.271 -1.871 -1.959 1.00 0.00 C ATOM 236 C LEU A 14 8.569 -2.191 -0.638 1.00 0.00 C ATOM 237 O LEU A 14 8.774 -3.260 -0.065 1.00 0.00 O ATOM 238 CB LEU A 14 8.999 -2.895 -3.063 1.00 0.00 C ATOM 239 CG LEU A 14 7.705 -2.700 -3.855 1.00 0.00 C ATOM 240 CD1 LEU A 14 6.948 -1.461 -3.372 1.00 0.00 C ATOM 241 CD2 LEU A 14 7.984 -2.652 -5.358 1.00 0.00 C ATOM 0 H LEU A 14 11.207 -2.626 -1.688 1.00 0.00 H new ATOM 0 HA LEU A 14 8.858 -0.929 -2.320 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.835 -2.877 -3.762 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.980 -3.888 -2.614 1.00 0.00 H new ATOM 0 HG LEU A 14 7.061 -3.561 -3.675 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.032 -1.345 -3.951 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.698 -1.576 -2.317 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.574 -0.578 -3.503 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.047 -2.513 -5.898 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.656 -1.822 -5.577 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.448 -3.587 -5.672 1.00 0.00 H new ATOM 253 N VAL A 15 7.755 -1.245 -0.193 1.00 0.00 N ATOM 254 CA VAL A 15 7.021 -1.412 1.050 1.00 0.00 C ATOM 255 C VAL A 15 5.555 -1.715 0.735 1.00 0.00 C ATOM 256 O VAL A 15 4.996 -1.173 -0.217 1.00 0.00 O ATOM 257 CB VAL A 15 7.199 -0.176 1.934 1.00 0.00 C ATOM 258 CG1 VAL A 15 7.123 -0.546 3.416 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.513 0.541 1.615 1.00 0.00 C ATOM 0 H VAL A 15 7.588 -0.360 -0.671 1.00 0.00 H new ATOM 0 HA VAL A 15 7.414 -2.258 1.614 1.00 0.00 H new ATOM 0 HB VAL A 15 6.381 0.511 1.718 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.253 0.351 4.022 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.152 -0.992 3.630 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.911 -1.261 3.653 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.615 1.416 2.257 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.349 -0.137 1.789 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.512 0.855 0.571 1.00 0.00 H new ATOM 269 N ARG A 16 4.974 -2.581 1.553 1.00 0.00 N ATOM 270 CA ARG A 16 3.583 -2.963 1.373 1.00 0.00 C ATOM 271 C ARG A 16 2.695 -2.215 2.369 1.00 0.00 C ATOM 272 O ARG A 16 3.089 -1.994 3.513 1.00 0.00 O ATOM 273 CB ARG A 16 3.397 -4.469 1.565 1.00 0.00 C ATOM 274 CG ARG A 16 4.662 -5.233 1.168 1.00 0.00 C ATOM 275 CD ARG A 16 4.356 -6.713 0.929 1.00 0.00 C ATOM 276 NE ARG A 16 5.185 -7.552 1.823 1.00 0.00 N ATOM 277 CZ ARG A 16 4.937 -8.853 2.086 1.00 0.00 C ATOM 278 NH1 ARG A 16 3.879 -9.476 1.523 1.00 0.00 N ATOM 279 NH2 ARG A 16 5.743 -9.507 2.901 1.00 0.00 N ATOM 0 H ARG A 16 5.441 -3.029 2.342 1.00 0.00 H new ATOM 0 HA ARG A 16 3.295 -2.700 0.355 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.153 -4.679 2.606 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.556 -4.815 0.964 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.087 -4.795 0.265 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.412 -5.135 1.953 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.299 -6.908 1.110 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.554 -6.970 -0.112 1.00 0.00 H new ATOM 0 HE ARG A 16 5.995 -7.120 2.269 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.261 -8.963 0.894 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.698 -10.459 1.727 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.540 -9.029 3.322 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.569 -10.490 3.110 1.00 0.00 H new ATOM 293 N TYR A 17 1.513 -1.847 1.898 1.00 0.00 N ATOM 294 CA TYR A 17 0.565 -1.129 2.734 1.00 0.00 C ATOM 295 C TYR A 17 -0.875 -1.441 2.322 1.00 0.00 C ATOM 296 O TYR A 17 -1.106 -2.101 1.310 1.00 0.00 O ATOM 297 CB TYR A 17 0.838 0.358 2.499 1.00 0.00 C ATOM 298 CG TYR A 17 0.346 0.876 1.146 1.00 0.00 C ATOM 299 CD1 TYR A 17 -0.940 1.360 1.019 1.00 0.00 C ATOM 300 CD2 TYR A 17 1.187 0.857 0.052 1.00 0.00 C ATOM 301 CE1 TYR A 17 -1.404 1.847 -0.255 1.00 0.00 C ATOM 302 CE2 TYR A 17 0.724 1.344 -1.221 1.00 0.00 C ATOM 303 CZ TYR A 17 -0.549 1.815 -1.312 1.00 0.00 C ATOM 304 OH TYR A 17 -0.987 2.275 -2.515 1.00 0.00 O ATOM 0 H TYR A 17 1.190 -2.032 0.949 1.00 0.00 H new ATOM 0 HA TYR A 17 0.681 -1.416 3.779 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.361 0.934 3.292 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.911 0.536 2.576 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.599 1.374 1.875 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.193 0.477 0.151 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.408 2.229 -0.368 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.373 1.336 -2.084 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.270 2.192 -3.178 1.00 0.00 H new ATOM 314 N ARG A 18 -1.806 -0.953 3.129 1.00 0.00 N ATOM 315 CA ARG A 18 -3.218 -1.172 2.861 1.00 0.00 C ATOM 316 C ARG A 18 -4.007 0.119 3.083 1.00 0.00 C ATOM 317 O ARG A 18 -3.882 0.755 4.129 1.00 0.00 O ATOM 318 CB ARG A 18 -3.785 -2.270 3.763 1.00 0.00 C ATOM 319 CG ARG A 18 -2.962 -3.555 3.648 1.00 0.00 C ATOM 320 CD ARG A 18 -3.383 -4.573 4.709 1.00 0.00 C ATOM 321 NE ARG A 18 -3.642 -3.887 5.995 1.00 0.00 N ATOM 322 CZ ARG A 18 -2.695 -3.644 6.926 1.00 0.00 C ATOM 323 NH1 ARG A 18 -1.417 -4.029 6.722 1.00 0.00 N ATOM 324 NH2 ARG A 18 -3.037 -3.023 8.040 1.00 0.00 N ATOM 0 H ARG A 18 -1.611 -0.407 3.968 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.314 -1.486 1.821 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.790 -1.929 4.798 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.821 -2.472 3.489 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.090 -3.985 2.655 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.903 -3.324 3.761 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.279 -5.101 4.383 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.601 -5.321 4.838 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.595 -3.579 6.190 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.160 -4.508 5.859 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.708 -3.841 7.431 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.004 -2.735 8.187 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.334 -2.832 8.754 1.00 0.00 H new ATOM 338 N ARG A 19 -4.801 0.469 2.083 1.00 0.00 N ATOM 339 CA ARG A 19 -5.611 1.674 2.155 1.00 0.00 C ATOM 340 C ARG A 19 -7.053 1.370 1.744 1.00 0.00 C ATOM 341 O ARG A 19 -7.316 0.363 1.089 1.00 0.00 O ATOM 342 CB ARG A 19 -5.049 2.770 1.249 1.00 0.00 C ATOM 343 CG ARG A 19 -3.774 3.373 1.841 1.00 0.00 C ATOM 344 CD ARG A 19 -3.643 4.852 1.472 1.00 0.00 C ATOM 345 NE ARG A 19 -4.722 5.632 2.117 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.641 6.952 2.392 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.529 7.650 2.078 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.666 7.548 2.971 1.00 0.00 N ATOM 0 H ARG A 19 -4.901 -0.061 1.217 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.591 2.026 3.186 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.836 2.357 0.263 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.796 3.552 1.113 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.786 3.265 2.926 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.905 2.825 1.476 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.671 5.230 1.789 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.694 4.971 0.390 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.580 5.143 2.370 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.742 7.181 1.630 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.476 8.647 2.289 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.502 7.013 3.204 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.622 8.544 3.186 1.00 0.00 H new ATOM 362 N CYS A 20 -7.949 2.260 2.146 1.00 0.00 N ATOM 363 CA CYS A 20 -9.357 2.099 1.827 1.00 0.00 C ATOM 364 C CYS A 20 -9.853 3.392 1.175 1.00 0.00 C ATOM 365 O CYS A 20 -9.627 4.482 1.699 1.00 0.00 O ATOM 366 CB CYS A 20 -10.179 1.733 3.064 1.00 0.00 C ATOM 367 SG CYS A 20 -9.328 0.632 4.253 1.00 0.00 S ATOM 0 H CYS A 20 -7.727 3.094 2.689 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.482 1.270 1.130 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -10.463 2.651 3.579 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -11.102 1.251 2.740 1.00 0.00 H new ATOM 372 N TRP A 21 -10.519 3.228 0.042 1.00 0.00 N ATOM 373 CA TRP A 21 -11.048 4.369 -0.686 1.00 0.00 C ATOM 374 C TRP A 21 -12.561 4.185 -0.818 1.00 0.00 C ATOM 375 O TRP A 21 -13.118 3.183 -0.374 1.00 0.00 O ATOM 376 CB TRP A 21 -10.346 4.530 -2.036 1.00 0.00 C ATOM 377 CG TRP A 21 -11.023 3.779 -3.184 1.00 0.00 C ATOM 378 CD1 TRP A 21 -12.047 4.186 -3.947 1.00 0.00 C ATOM 379 CD2 TRP A 21 -10.681 2.464 -3.671 1.00 0.00 C ATOM 380 NE1 TRP A 21 -12.388 3.234 -4.886 1.00 0.00 N ATOM 381 CE2 TRP A 21 -11.531 2.154 -4.713 1.00 0.00 C ATOM 382 CE3 TRP A 21 -9.686 1.567 -3.245 1.00 0.00 C ATOM 383 CZ2 TRP A 21 -11.472 0.944 -5.416 1.00 0.00 C ATOM 384 CZ3 TRP A 21 -9.640 0.362 -3.958 1.00 0.00 C ATOM 385 CH2 TRP A 21 -10.488 0.035 -5.009 1.00 0.00 C ATOM 386 OXT TRP A 21 -13.246 5.041 -1.371 1.00 0.00 O ATOM 0 H TRP A 21 -10.705 2.323 -0.390 1.00 0.00 H new ATOM 0 HA TRP A 21 -10.856 5.295 -0.145 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -10.301 5.590 -2.286 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -9.318 4.180 -1.943 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.543 5.139 -3.840 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -13.132 3.309 -5.579 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -9.010 1.789 -2.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -12.149 0.724 -6.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.893 -0.363 -3.671 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -10.388 -0.917 -5.510 1.00 0.00 H new TER 397 TRP A 21