USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 216 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 TRP N :NH3+ 159:sc= 0.649 (180deg=0.337) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0252 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HD1:sc= -7.06! C(o=-7.9!,f=-7.1!) USER MOD Single : A 32 GLN : amide:sc= -0.121 K(o=-0.12,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 0.420 10.668 -9.914 1.00 0.00 N ATOM 2 CA TRP A 1 1.413 9.617 -9.548 1.00 0.00 C ATOM 3 C TRP A 1 1.062 8.292 -10.225 1.00 0.00 C ATOM 4 O TRP A 1 0.080 8.187 -10.933 1.00 0.00 O ATOM 5 CB TRP A 1 1.310 9.484 -8.029 1.00 0.00 C ATOM 6 CG TRP A 1 1.573 10.811 -7.394 1.00 0.00 C ATOM 7 CD1 TRP A 1 0.737 11.442 -6.541 1.00 0.00 C ATOM 8 CD2 TRP A 1 2.736 11.676 -7.547 1.00 0.00 C ATOM 9 NE1 TRP A 1 1.309 12.644 -6.163 1.00 0.00 N ATOM 10 CE2 TRP A 1 2.543 12.832 -6.755 1.00 0.00 C ATOM 11 CE3 TRP A 1 3.926 11.569 -8.289 1.00 0.00 C ATOM 12 CZ2 TRP A 1 3.499 13.849 -6.703 1.00 0.00 C ATOM 13 CZ3 TRP A 1 4.888 12.589 -8.239 1.00 0.00 C ATOM 14 CH2 TRP A 1 4.676 13.726 -7.447 1.00 0.00 C ATOM 0 H1 TRP A 1 0.443 11.429 -9.206 1.00 0.00 H new ATOM 0 H2 TRP A 1 0.655 11.057 -10.849 1.00 0.00 H new ATOM 0 H3 TRP A 1 -0.532 10.251 -9.942 1.00 0.00 H new ATOM 0 HA TRP A 1 2.422 9.878 -9.868 1.00 0.00 H new ATOM 0 HB2 TRP A 1 0.319 9.126 -7.751 1.00 0.00 H new ATOM 0 HB3 TRP A 1 2.028 8.747 -7.668 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -0.221 11.070 -6.209 1.00 0.00 H new ATOM 0 HE1 TRP A 1 0.873 13.310 -5.525 1.00 0.00 H new ATOM 0 HE3 TRP A 1 4.100 10.696 -8.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 3.330 14.724 -6.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 5.797 12.498 -8.814 1.00 0.00 H new ATOM 0 HH2 TRP A 1 5.422 14.507 -7.412 1.00 0.00 H new ATOM 27 N LEU A 2 1.869 7.289 -10.010 1.00 0.00 N ATOM 28 CA LEU A 2 1.611 5.949 -10.636 1.00 0.00 C ATOM 29 C LEU A 2 0.108 5.670 -10.688 1.00 0.00 C ATOM 30 O LEU A 2 -0.491 5.592 -11.743 1.00 0.00 O ATOM 31 CB LEU A 2 2.287 4.900 -9.732 1.00 0.00 C ATOM 32 CG LEU A 2 3.611 5.425 -9.171 1.00 0.00 C ATOM 33 CD1 LEU A 2 3.378 5.986 -7.764 1.00 0.00 C ATOM 34 CD2 LEU A 2 4.624 4.280 -9.095 1.00 0.00 C ATOM 0 H LEU A 2 2.703 7.335 -9.425 1.00 0.00 H new ATOM 0 HA LEU A 2 2.001 5.918 -11.653 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.619 4.639 -8.911 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.466 3.987 -10.300 1.00 0.00 H new ATOM 0 HG LEU A 2 3.996 6.210 -9.822 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.319 6.361 -7.361 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.654 6.800 -7.812 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.995 5.197 -7.117 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.567 4.654 -8.696 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.239 3.496 -8.443 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.789 3.873 -10.093 1.00 0.00 H new ATOM 46 N GLY A 3 -0.495 5.517 -9.546 1.00 0.00 N ATOM 47 CA GLY A 3 -1.958 5.235 -9.492 1.00 0.00 C ATOM 48 C GLY A 3 -2.214 4.079 -8.520 1.00 0.00 C ATOM 49 O GLY A 3 -3.122 3.292 -8.702 1.00 0.00 O ATOM 0 H GLY A 3 -0.035 5.575 -8.638 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.500 6.124 -9.169 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.328 4.979 -10.485 1.00 0.00 H new ATOM 53 N CYS A 4 -1.419 3.973 -7.488 1.00 0.00 N ATOM 54 CA CYS A 4 -1.609 2.873 -6.498 1.00 0.00 C ATOM 55 C CYS A 4 -0.986 3.271 -5.157 1.00 0.00 C ATOM 56 O CYS A 4 -0.453 4.353 -5.007 1.00 0.00 O ATOM 57 CB CYS A 4 -0.886 1.659 -7.091 1.00 0.00 C ATOM 58 SG CYS A 4 0.744 2.155 -7.707 1.00 0.00 S ATOM 0 H CYS A 4 -0.643 4.604 -7.288 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.662 2.659 -6.315 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.778 0.883 -6.333 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.477 1.233 -7.902 1.00 0.00 H new ATOM 63 N ALA A 5 -1.046 2.410 -4.180 1.00 0.00 N ATOM 64 CA ALA A 5 -0.455 2.749 -2.854 1.00 0.00 C ATOM 65 C ALA A 5 1.072 2.661 -2.921 1.00 0.00 C ATOM 66 O ALA A 5 1.626 1.694 -3.403 1.00 0.00 O ATOM 67 CB ALA A 5 -1.013 1.700 -1.891 1.00 0.00 C ATOM 0 H ALA A 5 -1.478 1.488 -4.241 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.701 3.762 -2.537 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.623 1.882 -0.889 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.101 1.764 -1.874 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.713 0.706 -2.222 1.00 0.00 H new ATOM 73 N ARG A 6 1.756 3.662 -2.441 1.00 0.00 N ATOM 74 CA ARG A 6 3.246 3.631 -2.478 1.00 0.00 C ATOM 75 C ARG A 6 3.781 2.776 -1.327 1.00 0.00 C ATOM 76 O ARG A 6 3.097 1.914 -0.814 1.00 0.00 O ATOM 77 CB ARG A 6 3.674 5.088 -2.308 1.00 0.00 C ATOM 78 CG ARG A 6 3.130 5.917 -3.471 1.00 0.00 C ATOM 79 CD ARG A 6 2.629 7.265 -2.946 1.00 0.00 C ATOM 80 NE ARG A 6 2.110 7.976 -4.145 1.00 0.00 N ATOM 81 CZ ARG A 6 2.414 9.228 -4.342 1.00 0.00 C ATOM 82 NH1 ARG A 6 1.926 10.148 -3.557 1.00 0.00 N ATOM 83 NH2 ARG A 6 3.208 9.562 -5.322 1.00 0.00 N ATOM 0 H ARG A 6 1.349 4.500 -2.025 1.00 0.00 H new ATOM 0 HA ARG A 6 3.631 3.199 -3.402 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.301 5.480 -1.362 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.761 5.157 -2.275 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.909 6.072 -4.217 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.318 5.382 -3.964 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.848 7.131 -2.197 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.433 7.827 -2.471 1.00 0.00 H new ATOM 0 HE ARG A 6 1.516 7.484 -4.813 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.307 9.888 -2.789 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.164 11.128 -3.711 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.592 8.843 -5.935 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.445 10.542 -5.475 1.00 0.00 H new ATOM 97 N VAL A 7 4.997 3.009 -0.915 1.00 0.00 N ATOM 98 CA VAL A 7 5.568 2.208 0.206 1.00 0.00 C ATOM 99 C VAL A 7 5.249 2.872 1.551 1.00 0.00 C ATOM 100 O VAL A 7 5.421 2.285 2.600 1.00 0.00 O ATOM 101 CB VAL A 7 7.077 2.186 -0.051 1.00 0.00 C ATOM 102 CG1 VAL A 7 7.693 3.520 0.372 1.00 0.00 C ATOM 103 CG2 VAL A 7 7.709 1.050 0.755 1.00 0.00 C ATOM 0 H VAL A 7 5.619 3.717 -1.305 1.00 0.00 H new ATOM 0 HA VAL A 7 5.152 1.201 0.251 1.00 0.00 H new ATOM 0 HB VAL A 7 7.263 2.028 -1.113 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.767 3.500 0.187 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.241 4.328 -0.203 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.511 3.685 1.434 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.784 1.030 0.575 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.522 1.209 1.817 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.272 0.100 0.448 1.00 0.00 H new ATOM 113 N LYS A 8 4.782 4.090 1.530 1.00 0.00 N ATOM 114 CA LYS A 8 4.452 4.778 2.791 1.00 0.00 C ATOM 115 C LYS A 8 2.936 4.931 2.930 1.00 0.00 C ATOM 116 O LYS A 8 2.445 5.529 3.866 1.00 0.00 O ATOM 117 CB LYS A 8 5.125 6.148 2.703 1.00 0.00 C ATOM 118 CG LYS A 8 4.494 6.959 1.568 1.00 0.00 C ATOM 119 CD LYS A 8 4.402 8.427 1.985 1.00 0.00 C ATOM 120 CE LYS A 8 2.991 8.950 1.706 1.00 0.00 C ATOM 121 NZ LYS A 8 3.182 10.079 0.753 1.00 0.00 N ATOM 0 H LYS A 8 4.617 4.634 0.683 1.00 0.00 H new ATOM 0 HA LYS A 8 4.797 4.218 3.660 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.015 6.680 3.648 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.194 6.028 2.527 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.092 6.864 0.662 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.502 6.572 1.337 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.637 8.530 3.044 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.135 9.018 1.437 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.359 8.173 1.276 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.505 9.285 2.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.258 10.491 0.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.782 10.806 1.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.640 9.729 -0.113 1.00 0.00 H new ATOM 135 N GLU A 9 2.191 4.396 2.001 1.00 0.00 N ATOM 136 CA GLU A 9 0.706 4.514 2.077 1.00 0.00 C ATOM 137 C GLU A 9 0.134 3.486 3.044 1.00 0.00 C ATOM 138 O GLU A 9 0.559 2.347 3.103 1.00 0.00 O ATOM 139 CB GLU A 9 0.211 4.259 0.654 1.00 0.00 C ATOM 140 CG GLU A 9 -1.251 4.699 0.538 1.00 0.00 C ATOM 141 CD GLU A 9 -1.452 5.469 -0.769 1.00 0.00 C ATOM 142 OE1 GLU A 9 -0.852 6.522 -0.911 1.00 0.00 O ATOM 143 OE2 GLU A 9 -2.204 4.994 -1.604 1.00 0.00 O ATOM 0 H GLU A 9 2.545 3.883 1.194 1.00 0.00 H new ATOM 0 HA GLU A 9 0.392 5.491 2.445 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.825 4.807 -0.060 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.305 3.201 0.409 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.907 3.829 0.564 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.521 5.327 1.387 1.00 0.00 H new ATOM 150 N ALA A 10 -0.829 3.900 3.810 1.00 0.00 N ATOM 151 CA ALA A 10 -1.459 2.992 4.796 1.00 0.00 C ATOM 152 C ALA A 10 -2.358 1.975 4.088 1.00 0.00 C ATOM 153 O ALA A 10 -3.550 2.174 3.947 1.00 0.00 O ATOM 154 CB ALA A 10 -2.276 3.933 5.673 1.00 0.00 C ATOM 0 H ALA A 10 -1.212 4.845 3.793 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.738 2.407 5.367 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.789 3.358 6.444 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.613 4.660 6.142 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.011 4.455 5.060 1.00 0.00 H new ATOM 160 N CYS A 11 -1.795 0.887 3.643 1.00 0.00 N ATOM 161 CA CYS A 11 -2.612 -0.144 2.944 1.00 0.00 C ATOM 162 C CYS A 11 -3.029 -1.240 3.927 1.00 0.00 C ATOM 163 O CYS A 11 -2.644 -1.233 5.080 1.00 0.00 O ATOM 164 CB CYS A 11 -1.694 -0.714 1.861 1.00 0.00 C ATOM 165 SG CYS A 11 -0.194 -1.381 2.627 1.00 0.00 S ATOM 0 H CYS A 11 -0.803 0.667 3.733 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.527 0.271 2.522 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.211 -1.497 1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.433 0.065 1.144 1.00 0.00 H new ATOM 170 N GLY A 12 -3.814 -2.180 3.479 1.00 0.00 N ATOM 171 CA GLY A 12 -4.261 -3.279 4.379 1.00 0.00 C ATOM 172 C GLY A 12 -5.457 -3.994 3.747 1.00 0.00 C ATOM 173 O GLY A 12 -5.792 -3.747 2.605 1.00 0.00 O ATOM 0 H GLY A 12 -4.167 -2.234 2.523 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.446 -3.984 4.543 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.536 -2.877 5.354 1.00 0.00 H new ATOM 177 N PRO A 13 -6.063 -4.859 4.515 1.00 0.00 N ATOM 178 CA PRO A 13 -7.235 -5.620 4.023 1.00 0.00 C ATOM 179 C PRO A 13 -8.494 -4.743 4.027 1.00 0.00 C ATOM 180 O PRO A 13 -9.587 -5.213 3.781 1.00 0.00 O ATOM 181 CB PRO A 13 -7.368 -6.760 5.026 1.00 0.00 C ATOM 182 CG PRO A 13 -6.730 -6.256 6.285 1.00 0.00 C ATOM 183 CD PRO A 13 -5.714 -5.211 5.895 1.00 0.00 C ATOM 0 HA PRO A 13 -7.114 -5.969 2.997 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.414 -7.018 5.191 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.870 -7.661 4.666 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.481 -5.830 6.951 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.251 -7.073 6.825 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.765 -4.342 6.552 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.698 -5.601 5.961 1.00 0.00 H new ATOM 191 N TRP A 14 -8.352 -3.474 4.301 1.00 0.00 N ATOM 192 CA TRP A 14 -9.547 -2.582 4.314 1.00 0.00 C ATOM 193 C TRP A 14 -9.404 -1.489 3.251 1.00 0.00 C ATOM 194 O TRP A 14 -10.271 -0.654 3.088 1.00 0.00 O ATOM 195 CB TRP A 14 -9.573 -1.959 5.711 1.00 0.00 C ATOM 196 CG TRP A 14 -9.380 -3.020 6.746 1.00 0.00 C ATOM 197 CD1 TRP A 14 -10.228 -4.048 6.976 1.00 0.00 C ATOM 198 CD2 TRP A 14 -8.288 -3.168 7.697 1.00 0.00 C ATOM 199 NE1 TRP A 14 -9.723 -4.819 8.008 1.00 0.00 N ATOM 200 CE2 TRP A 14 -8.529 -4.317 8.486 1.00 0.00 C ATOM 201 CE3 TRP A 14 -7.124 -2.423 7.945 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -7.643 -4.712 9.490 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -6.229 -2.817 8.954 1.00 0.00 C ATOM 204 CH2 TRP A 14 -6.489 -3.958 9.725 1.00 0.00 C ATOM 0 H TRP A 14 -7.465 -3.018 4.515 1.00 0.00 H new ATOM 0 HA TRP A 14 -10.464 -3.128 4.094 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -8.788 -1.207 5.798 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -10.523 -1.449 5.873 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -11.148 -4.236 6.442 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.178 -5.657 8.372 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -6.915 -1.542 7.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.847 -5.593 10.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.336 -2.237 9.136 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -5.798 -4.255 10.500 1.00 0.00 H new ATOM 215 N GLU A 15 -8.313 -1.480 2.531 1.00 0.00 N ATOM 216 CA GLU A 15 -8.117 -0.432 1.488 1.00 0.00 C ATOM 217 C GLU A 15 -7.639 -1.058 0.172 1.00 0.00 C ATOM 218 O GLU A 15 -7.756 -2.248 -0.041 1.00 0.00 O ATOM 219 CB GLU A 15 -7.043 0.495 2.062 1.00 0.00 C ATOM 220 CG GLU A 15 -7.623 1.898 2.252 1.00 0.00 C ATOM 221 CD GLU A 15 -6.916 2.876 1.311 1.00 0.00 C ATOM 222 OE1 GLU A 15 -6.238 2.414 0.409 1.00 0.00 O ATOM 223 OE2 GLU A 15 -7.064 4.070 1.509 1.00 0.00 O ATOM 0 H GLU A 15 -7.551 -2.152 2.620 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.042 0.098 1.261 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.685 0.107 3.015 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.185 0.533 1.391 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.694 1.891 2.048 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.498 2.218 3.287 1.00 0.00 H new ATOM 230 N TRP A 16 -7.107 -0.257 -0.712 1.00 0.00 N ATOM 231 CA TRP A 16 -6.622 -0.793 -2.019 1.00 0.00 C ATOM 232 C TRP A 16 -5.297 -1.540 -1.825 1.00 0.00 C ATOM 233 O TRP A 16 -4.671 -1.430 -0.790 1.00 0.00 O ATOM 234 CB TRP A 16 -6.412 0.443 -2.902 1.00 0.00 C ATOM 235 CG TRP A 16 -7.556 1.394 -2.735 1.00 0.00 C ATOM 236 CD1 TRP A 16 -7.431 2.726 -2.531 1.00 0.00 C ATOM 237 CD2 TRP A 16 -8.987 1.116 -2.758 1.00 0.00 C ATOM 238 NE1 TRP A 16 -8.694 3.283 -2.426 1.00 0.00 N ATOM 239 CE2 TRP A 16 -9.685 2.331 -2.558 1.00 0.00 C ATOM 240 CE3 TRP A 16 -9.739 -0.060 -2.929 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -11.079 2.378 -2.531 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -11.144 -0.015 -2.902 1.00 0.00 C ATOM 243 CH2 TRP A 16 -11.811 1.201 -2.702 1.00 0.00 C ATOM 0 H TRP A 16 -6.987 0.748 -0.586 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.326 -1.498 -2.462 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -5.477 0.936 -2.635 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -6.327 0.143 -3.947 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -6.498 3.266 -2.461 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.871 4.275 -2.270 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -9.235 -1.003 -3.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -11.589 3.318 -2.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -11.713 -0.923 -3.036 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -12.890 1.228 -2.680 1.00 0.00 H new ATOM 254 N PRO A 17 -4.913 -2.276 -2.837 1.00 0.00 N ATOM 255 CA PRO A 17 -3.648 -3.051 -2.776 1.00 0.00 C ATOM 256 C PRO A 17 -2.442 -2.109 -2.876 1.00 0.00 C ATOM 257 O PRO A 17 -2.542 -0.929 -2.606 1.00 0.00 O ATOM 258 CB PRO A 17 -3.730 -3.969 -3.994 1.00 0.00 C ATOM 259 CG PRO A 17 -4.648 -3.270 -4.945 1.00 0.00 C ATOM 260 CD PRO A 17 -5.611 -2.460 -4.115 1.00 0.00 C ATOM 0 HA PRO A 17 -3.525 -3.603 -1.844 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.747 -4.125 -4.438 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.117 -4.951 -3.722 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.085 -2.626 -5.621 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.184 -3.990 -5.563 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.838 -1.504 -4.587 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.558 -2.982 -3.981 1.00 0.00 H new ATOM 268 N CYS A 18 -1.304 -2.619 -3.258 1.00 0.00 N ATOM 269 CA CYS A 18 -0.098 -1.749 -3.366 1.00 0.00 C ATOM 270 C CYS A 18 0.441 -1.761 -4.799 1.00 0.00 C ATOM 271 O CYS A 18 0.076 -2.596 -5.603 1.00 0.00 O ATOM 272 CB CYS A 18 0.920 -2.366 -2.407 1.00 0.00 C ATOM 273 SG CYS A 18 2.077 -1.091 -1.849 1.00 0.00 S ATOM 0 H CYS A 18 -1.156 -3.599 -3.500 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.316 -0.710 -3.119 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.408 -2.807 -1.551 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.462 -3.171 -2.904 1.00 0.00 H new ATOM 278 N CYS A 19 1.307 -0.840 -5.121 1.00 0.00 N ATOM 279 CA CYS A 19 1.876 -0.791 -6.499 1.00 0.00 C ATOM 280 C CYS A 19 2.606 -2.101 -6.815 1.00 0.00 C ATOM 281 O CYS A 19 2.464 -3.085 -6.118 1.00 0.00 O ATOM 282 CB CYS A 19 2.863 0.376 -6.475 1.00 0.00 C ATOM 283 SG CYS A 19 1.971 1.912 -6.119 1.00 0.00 S ATOM 0 H CYS A 19 1.647 -0.116 -4.487 1.00 0.00 H new ATOM 0 HA CYS A 19 1.107 -0.662 -7.261 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.629 0.204 -5.719 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.375 0.454 -7.434 1.00 0.00 H new ATOM 288 N SER A 20 3.388 -2.120 -7.862 1.00 0.00 N ATOM 289 CA SER A 20 4.128 -3.365 -8.219 1.00 0.00 C ATOM 290 C SER A 20 5.501 -3.382 -7.538 1.00 0.00 C ATOM 291 O SER A 20 6.306 -2.489 -7.718 1.00 0.00 O ATOM 292 CB SER A 20 4.287 -3.311 -9.737 1.00 0.00 C ATOM 293 OG SER A 20 3.303 -2.443 -10.279 1.00 0.00 O ATOM 0 H SER A 20 3.546 -1.328 -8.485 1.00 0.00 H new ATOM 0 HA SER A 20 3.601 -4.263 -7.895 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.284 -2.957 -9.998 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.182 -4.309 -10.161 1.00 0.00 H new ATOM 0 HG SER A 20 3.402 -2.404 -11.253 1.00 0.00 H new ATOM 299 N GLY A 21 5.776 -4.395 -6.762 1.00 0.00 N ATOM 300 CA GLY A 21 7.098 -4.466 -6.076 1.00 0.00 C ATOM 301 C GLY A 21 6.936 -4.071 -4.607 1.00 0.00 C ATOM 302 O GLY A 21 7.901 -3.839 -3.907 1.00 0.00 O ATOM 0 H GLY A 21 5.145 -5.174 -6.574 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.503 -5.475 -6.149 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.809 -3.801 -6.566 1.00 0.00 H new ATOM 306 N LEU A 22 5.722 -3.993 -4.135 1.00 0.00 N ATOM 307 CA LEU A 22 5.501 -3.613 -2.709 1.00 0.00 C ATOM 308 C LEU A 22 4.480 -4.554 -2.063 1.00 0.00 C ATOM 309 O LEU A 22 3.467 -4.879 -2.648 1.00 0.00 O ATOM 310 CB LEU A 22 4.957 -2.185 -2.758 1.00 0.00 C ATOM 311 CG LEU A 22 6.105 -1.207 -3.010 1.00 0.00 C ATOM 312 CD1 LEU A 22 5.542 0.138 -3.469 1.00 0.00 C ATOM 313 CD2 LEU A 22 6.899 -1.010 -1.717 1.00 0.00 C ATOM 0 H LEU A 22 4.875 -4.175 -4.673 1.00 0.00 H new ATOM 0 HA LEU A 22 6.414 -3.681 -2.118 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.211 -2.096 -3.547 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.459 -1.943 -1.819 1.00 0.00 H new ATOM 0 HG LEU A 22 6.759 -1.609 -3.783 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.362 0.834 -3.648 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.975 0.000 -4.390 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.887 0.541 -2.697 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.718 -0.313 -1.895 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.243 -0.609 -0.945 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.303 -1.968 -1.389 1.00 0.00 H new ATOM 325 N LYS A 23 4.739 -4.994 -0.862 1.00 0.00 N ATOM 326 CA LYS A 23 3.783 -5.914 -0.184 1.00 0.00 C ATOM 327 C LYS A 23 3.293 -5.291 1.125 1.00 0.00 C ATOM 328 O LYS A 23 4.039 -5.145 2.073 1.00 0.00 O ATOM 329 CB LYS A 23 4.585 -7.187 0.094 1.00 0.00 C ATOM 330 CG LYS A 23 5.919 -6.818 0.748 1.00 0.00 C ATOM 331 CD LYS A 23 6.190 -7.753 1.929 1.00 0.00 C ATOM 332 CE LYS A 23 7.672 -7.680 2.305 1.00 0.00 C ATOM 333 NZ LYS A 23 7.759 -8.298 3.659 1.00 0.00 N ATOM 0 H LYS A 23 5.571 -4.756 -0.321 1.00 0.00 H new ATOM 0 HA LYS A 23 2.901 -6.115 -0.791 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.019 -7.851 0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.761 -7.729 -0.835 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.726 -6.894 0.019 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.894 -5.783 1.089 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.573 -7.469 2.781 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.920 -8.776 1.667 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.288 -8.219 1.585 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.025 -6.649 2.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.747 -8.284 3.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.168 -7.760 4.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.423 -9.281 3.614 1.00 0.00 H new ATOM 347 N CYS A 24 2.043 -4.923 1.189 1.00 0.00 N ATOM 348 CA CYS A 24 1.512 -4.315 2.442 1.00 0.00 C ATOM 349 C CYS A 24 1.973 -5.129 3.653 1.00 0.00 C ATOM 350 O CYS A 24 1.635 -6.288 3.798 1.00 0.00 O ATOM 351 CB CYS A 24 -0.009 -4.380 2.299 1.00 0.00 C ATOM 352 SG CYS A 24 -0.774 -3.157 3.392 1.00 0.00 S ATOM 0 H CYS A 24 1.368 -5.017 0.430 1.00 0.00 H new ATOM 0 HA CYS A 24 1.863 -3.294 2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.296 -4.188 1.265 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.366 -5.379 2.549 1.00 0.00 H new ATOM 357 N ASP A 25 2.746 -4.540 4.523 1.00 0.00 N ATOM 358 CA ASP A 25 3.225 -5.292 5.719 1.00 0.00 C ATOM 359 C ASP A 25 2.171 -5.264 6.832 1.00 0.00 C ATOM 360 O ASP A 25 2.464 -5.535 7.981 1.00 0.00 O ATOM 361 CB ASP A 25 4.495 -4.569 6.165 1.00 0.00 C ATOM 362 CG ASP A 25 5.213 -5.411 7.223 1.00 0.00 C ATOM 363 OD1 ASP A 25 4.646 -6.407 7.643 1.00 0.00 O ATOM 364 OD2 ASP A 25 6.315 -5.045 7.594 1.00 0.00 O ATOM 0 H ASP A 25 3.066 -3.574 4.459 1.00 0.00 H new ATOM 0 HA ASP A 25 3.412 -6.341 5.491 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.151 -4.402 5.311 1.00 0.00 H new ATOM 0 HB3 ASP A 25 4.245 -3.589 6.572 1.00 0.00 H new ATOM 369 N GLY A 26 0.948 -4.944 6.504 1.00 0.00 N ATOM 370 CA GLY A 26 -0.116 -4.905 7.546 1.00 0.00 C ATOM 371 C GLY A 26 -0.665 -3.483 7.676 1.00 0.00 C ATOM 372 O GLY A 26 -1.859 -3.273 7.740 1.00 0.00 O ATOM 0 H GLY A 26 0.641 -4.708 5.560 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.920 -5.592 7.283 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.287 -5.237 8.503 1.00 0.00 H new ATOM 376 N SER A 27 0.198 -2.506 7.715 1.00 0.00 N ATOM 377 CA SER A 27 -0.278 -1.099 7.843 1.00 0.00 C ATOM 378 C SER A 27 0.310 -0.239 6.725 1.00 0.00 C ATOM 379 O SER A 27 -0.403 0.425 5.996 1.00 0.00 O ATOM 380 CB SER A 27 0.230 -0.630 9.206 1.00 0.00 C ATOM 381 OG SER A 27 1.523 -1.175 9.443 1.00 0.00 O ATOM 0 H SER A 27 1.210 -2.620 7.664 1.00 0.00 H new ATOM 0 HA SER A 27 -1.362 -1.021 7.765 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.271 0.459 9.236 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.458 -0.944 9.991 1.00 0.00 H new ATOM 0 HG SER A 27 1.850 -0.873 10.316 1.00 0.00 H new ATOM 387 N GLU A 28 1.603 -0.247 6.584 1.00 0.00 N ATOM 388 CA GLU A 28 2.242 0.568 5.511 1.00 0.00 C ATOM 389 C GLU A 28 2.873 -0.348 4.460 1.00 0.00 C ATOM 390 O GLU A 28 3.456 -1.365 4.779 1.00 0.00 O ATOM 391 CB GLU A 28 3.319 1.388 6.225 1.00 0.00 C ATOM 392 CG GLU A 28 4.263 2.006 5.191 1.00 0.00 C ATOM 393 CD GLU A 28 5.275 2.907 5.901 1.00 0.00 C ATOM 394 OE1 GLU A 28 4.946 3.413 6.962 1.00 0.00 O ATOM 395 OE2 GLU A 28 6.362 3.074 5.374 1.00 0.00 O ATOM 0 H GLU A 28 2.248 -0.782 7.165 1.00 0.00 H new ATOM 0 HA GLU A 28 1.525 1.203 4.991 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.856 2.172 6.824 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.880 0.752 6.910 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.782 1.221 4.641 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.694 2.583 4.462 1.00 0.00 H new ATOM 402 N CYS A 29 2.761 0.004 3.208 1.00 0.00 N ATOM 403 CA CYS A 29 3.357 -0.848 2.138 1.00 0.00 C ATOM 404 C CYS A 29 4.864 -0.987 2.356 1.00 0.00 C ATOM 405 O CYS A 29 5.550 -0.026 2.630 1.00 0.00 O ATOM 406 CB CYS A 29 3.070 -0.104 0.835 1.00 0.00 C ATOM 407 SG CYS A 29 1.566 -0.770 0.079 1.00 0.00 S ATOM 0 H CYS A 29 2.283 0.843 2.880 1.00 0.00 H new ATOM 0 HA CYS A 29 2.942 -1.856 2.131 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.950 0.962 1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.912 -0.210 0.150 1.00 0.00 H new ATOM 412 N HIS A 30 5.388 -2.177 2.242 1.00 0.00 N ATOM 413 CA HIS A 30 6.852 -2.359 2.450 1.00 0.00 C ATOM 414 C HIS A 30 7.528 -2.784 1.144 1.00 0.00 C ATOM 415 O HIS A 30 6.872 -3.210 0.215 1.00 0.00 O ATOM 416 CB HIS A 30 6.966 -3.457 3.506 1.00 0.00 C ATOM 417 CG HIS A 30 6.824 -2.842 4.870 1.00 0.00 C ATOM 418 ND1 HIS A 30 6.154 -1.725 5.306 1.00 0.00 N flip ATOM 419 CD2 HIS A 30 7.426 -3.384 5.995 1.00 0.00 C flip ATOM 420 CE1 HIS A 30 6.337 -1.573 6.677 1.00 0.00 C flip ATOM 421 NE2 HIS A 30 7.111 -2.599 7.042 1.00 0.00 N flip ATOM 0 H HIS A 30 4.869 -3.026 2.015 1.00 0.00 H new ATOM 0 HA HIS A 30 7.343 -1.439 2.767 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.194 -4.210 3.351 1.00 0.00 H new ATOM 0 HB3 HIS A 30 7.927 -3.964 3.420 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.037 -4.274 6.026 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.939 -0.793 7.310 1.00 0.00 H new ATOM 0 HE2 HIS A 30 7.425 -2.767 7.998 1.00 0.00 H new ATOM 429 N PRO A 31 8.825 -2.648 1.118 1.00 0.00 N ATOM 430 CA PRO A 31 9.607 -3.017 -0.086 1.00 0.00 C ATOM 431 C PRO A 31 9.633 -4.537 -0.255 1.00 0.00 C ATOM 432 O PRO A 31 9.857 -5.273 0.686 1.00 0.00 O ATOM 433 CB PRO A 31 11.002 -2.473 0.209 1.00 0.00 C ATOM 434 CG PRO A 31 11.079 -2.404 1.699 1.00 0.00 C ATOM 435 CD PRO A 31 9.680 -2.144 2.197 1.00 0.00 C ATOM 0 HA PRO A 31 9.190 -2.616 -1.010 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.775 -3.126 -0.197 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.146 -1.490 -0.240 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.468 -3.336 2.109 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.755 -1.610 2.015 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.487 -2.663 3.136 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.511 -1.083 2.379 1.00 0.00 H new ATOM 443 N GLN A 32 9.399 -5.012 -1.446 1.00 0.00 N ATOM 444 CA GLN A 32 9.404 -6.486 -1.676 1.00 0.00 C ATOM 445 C GLN A 32 10.819 -6.970 -2.004 1.00 0.00 C ATOM 446 O GLN A 32 11.426 -7.588 -1.145 1.00 0.00 O ATOM 447 CB GLN A 32 8.471 -6.701 -2.869 1.00 0.00 C ATOM 448 CG GLN A 32 7.887 -8.114 -2.815 1.00 0.00 C ATOM 449 CD GLN A 32 6.567 -8.152 -3.587 1.00 0.00 C ATOM 450 OE1 GLN A 32 6.159 -7.164 -4.166 1.00 0.00 O ATOM 451 NE2 GLN A 32 5.875 -9.259 -3.621 1.00 0.00 N ATOM 452 OXT GLN A 32 11.270 -6.715 -3.109 1.00 0.00 O ATOM 0 H GLN A 32 9.204 -4.445 -2.271 1.00 0.00 H new ATOM 0 HA GLN A 32 9.079 -7.042 -0.797 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.668 -5.964 -2.853 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.017 -6.558 -3.801 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.592 -8.827 -3.244 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.723 -8.412 -1.779 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.216 -10.089 -3.136 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.993 -9.294 -4.133 1.00 0.00 H new TER 461 GLN A 32