USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 130 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -176:sc= 0 (180deg=-0.0225) USER MOD Single : A 6 SER OG : rot 57:sc= 0.166 USER MOD Single : A 8 ASN : amide:sc= 0.0589 X(o=0.059,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.612 5.374 -3.402 1.00 0.00 N ATOM 2 CA CYS A 1 -3.860 6.194 -3.500 1.00 0.00 C ATOM 3 C CYS A 1 -5.268 5.516 -3.699 1.00 0.00 C ATOM 4 O CYS A 1 -6.255 6.240 -3.858 1.00 0.00 O ATOM 5 CB CYS A 1 -3.526 7.258 -4.583 1.00 0.00 C ATOM 6 SG CYS A 1 -4.622 8.692 -4.529 1.00 0.00 S ATOM 0 H3 CYS A 1 -1.802 5.996 -3.206 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.064 6.581 -2.502 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.496 7.590 -4.452 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.589 6.797 -5.569 1.00 0.00 H new ATOM 11 N LEU A 2 -5.414 4.181 -3.654 1.00 0.00 N ATOM 12 CA LEU A 2 -6.735 3.482 -3.772 1.00 0.00 C ATOM 13 C LEU A 2 -7.304 2.960 -2.397 1.00 0.00 C ATOM 14 O LEU A 2 -6.635 2.999 -1.364 1.00 0.00 O ATOM 15 CB LEU A 2 -6.607 2.441 -4.937 1.00 0.00 C ATOM 16 CG LEU A 2 -6.419 0.928 -4.642 1.00 0.00 C ATOM 17 CD1 LEU A 2 -6.380 0.159 -5.965 1.00 0.00 C ATOM 18 CD2 LEU A 2 -5.151 0.601 -3.853 1.00 0.00 C ATOM 0 H LEU A 2 -4.628 3.542 -3.535 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.528 4.178 -4.045 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.503 2.537 -5.551 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.763 2.753 -5.553 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.265 0.631 -4.022 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.248 -0.904 -5.764 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.315 0.313 -6.503 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.549 0.520 -6.571 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.093 -0.475 -3.688 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.277 0.930 -4.416 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.178 1.115 -2.892 1.00 0.00 H new ATOM 30 N GLY A 3 -8.545 2.440 -2.375 1.00 0.00 N ATOM 31 CA GLY A 3 -9.152 1.856 -1.132 1.00 0.00 C ATOM 32 C GLY A 3 -9.455 0.341 -1.135 1.00 0.00 C ATOM 33 O GLY A 3 -10.569 -0.062 -0.805 1.00 0.00 O ATOM 0 H GLY A 3 -9.156 2.405 -3.191 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.480 2.064 -0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.083 2.386 -0.931 1.00 0.00 H new ATOM 37 N ILE A 4 -8.466 -0.489 -1.497 1.00 0.00 N ATOM 38 CA ILE A 4 -8.602 -1.980 -1.548 1.00 0.00 C ATOM 39 C ILE A 4 -7.382 -2.669 -0.834 1.00 0.00 C ATOM 40 O ILE A 4 -7.592 -3.498 0.053 1.00 0.00 O ATOM 41 CB ILE A 4 -8.857 -2.513 -3.015 1.00 0.00 C ATOM 42 CG1 ILE A 4 -10.131 -1.954 -3.726 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.958 -4.058 -3.060 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.868 -0.702 -4.576 1.00 0.00 C ATOM 0 H ILE A 4 -7.539 -0.159 -1.767 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.496 -2.259 -0.991 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.983 -2.145 -3.553 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.551 -2.732 -4.363 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.882 -1.719 -2.972 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.133 -4.381 -4.086 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.028 -4.494 -2.696 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.784 -4.387 -2.430 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.799 -0.373 -5.037 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.477 0.093 -3.941 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -9.141 -0.936 -5.353 1.00 0.00 H new ATOM 56 N GLY A 5 -6.128 -2.397 -1.256 1.00 0.00 N ATOM 57 CA GLY A 5 -4.927 -3.098 -0.705 1.00 0.00 C ATOM 58 C GLY A 5 -4.510 -2.845 0.767 1.00 0.00 C ATOM 59 O GLY A 5 -5.002 -1.940 1.439 1.00 0.00 O ATOM 0 H GLY A 5 -5.912 -1.703 -1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.092 -4.169 -0.819 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.077 -2.837 -1.336 1.00 0.00 H new ATOM 63 N SER A 6 -3.588 -3.678 1.270 1.00 0.00 N ATOM 64 CA SER A 6 -3.163 -3.644 2.708 1.00 0.00 C ATOM 65 C SER A 6 -1.745 -3.029 2.997 1.00 0.00 C ATOM 66 O SER A 6 -0.895 -3.657 3.634 1.00 0.00 O ATOM 67 CB SER A 6 -3.335 -5.091 3.244 1.00 0.00 C ATOM 68 OG SER A 6 -2.325 -5.970 2.740 1.00 0.00 O ATOM 0 H SER A 6 -3.112 -4.390 0.715 1.00 0.00 H new ATOM 0 HA SER A 6 -3.798 -2.939 3.245 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.297 -5.082 4.333 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.318 -5.468 2.962 1.00 0.00 H new ATOM 0 HG SER A 6 -1.440 -5.614 2.965 1.00 0.00 H new ATOM 74 N CYS A 7 -1.510 -1.789 2.541 1.00 0.00 N ATOM 75 CA CYS A 7 -0.234 -1.032 2.731 1.00 0.00 C ATOM 76 C CYS A 7 -0.377 0.386 2.095 1.00 0.00 C ATOM 77 O CYS A 7 -0.973 0.522 1.029 1.00 0.00 O ATOM 78 CB CYS A 7 1.003 -1.754 2.142 1.00 0.00 C ATOM 79 SG CYS A 7 0.772 -2.165 0.400 1.00 0.00 S ATOM 0 H CYS A 7 -2.208 -1.261 2.017 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.063 -0.957 3.805 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.882 -1.118 2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.196 -2.665 2.708 1.00 0.00 H new ATOM 84 N ASN A 8 0.152 1.451 2.715 1.00 0.00 N ATOM 85 CA ASN A 8 -0.041 2.852 2.215 1.00 0.00 C ATOM 86 C ASN A 8 0.691 3.219 0.873 1.00 0.00 C ATOM 87 O ASN A 8 1.875 2.906 0.700 1.00 0.00 O ATOM 88 CB ASN A 8 0.314 3.848 3.353 1.00 0.00 C ATOM 89 CG ASN A 8 -0.640 3.861 4.550 1.00 0.00 C ATOM 90 OD1 ASN A 8 -0.342 3.347 5.619 1.00 0.00 O ATOM 91 ND2 ASN A 8 -1.810 4.430 4.414 1.00 0.00 N ATOM 0 H ASN A 8 0.717 1.387 3.562 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.094 2.928 1.943 1.00 0.00 H new ATOM 0 HB2 ASN A 8 1.316 3.616 3.714 1.00 0.00 H new ATOM 0 HB3 ASN A 8 0.352 4.853 2.932 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.465 4.442 5.196 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.067 4.861 3.526 1.00 0.00 H new ATOM 98 N ASP A 9 -0.022 3.924 -0.039 1.00 0.00 N ATOM 99 CA ASP A 9 0.563 4.438 -1.316 1.00 0.00 C ATOM 100 C ASP A 9 1.414 5.727 -1.095 1.00 0.00 C ATOM 101 O ASP A 9 2.629 5.709 -1.312 1.00 0.00 O ATOM 102 CB ASP A 9 -0.478 4.541 -2.483 1.00 0.00 C ATOM 103 CG ASP A 9 -1.780 5.385 -2.338 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.013 6.029 -1.314 1.00 0.00 O ATOM 0 H ASP A 9 -1.008 4.154 0.081 1.00 0.00 H new ATOM 0 HA ASP A 9 1.267 3.681 -1.662 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.056 4.928 -3.351 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.785 3.523 -2.725 1.00 0.00 H new ATOM 109 N PHE A 10 0.776 6.820 -0.646 1.00 0.00 N ATOM 110 CA PHE A 10 1.409 8.101 -0.297 1.00 0.00 C ATOM 111 C PHE A 10 0.528 8.675 0.864 1.00 0.00 C ATOM 112 O PHE A 10 -0.691 8.838 0.727 1.00 0.00 O ATOM 113 CB PHE A 10 1.465 9.012 -1.553 1.00 0.00 C ATOM 114 CG PHE A 10 2.223 10.323 -1.323 1.00 0.00 C ATOM 115 CD1 PHE A 10 1.547 11.450 -0.843 1.00 0.00 C ATOM 116 CD2 PHE A 10 3.601 10.384 -1.540 1.00 0.00 C ATOM 117 CE1 PHE A 10 2.246 12.627 -0.586 1.00 0.00 C ATOM 118 CE2 PHE A 10 4.298 11.565 -1.288 1.00 0.00 C ATOM 119 CZ PHE A 10 3.620 12.686 -0.812 1.00 0.00 C ATOM 0 H PHE A 10 -0.235 6.835 -0.511 1.00 0.00 H new ATOM 0 HA PHE A 10 2.444 8.012 0.033 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.939 8.465 -2.368 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.448 9.241 -1.872 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.482 11.407 -0.671 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.128 9.514 -1.904 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.723 13.494 -0.211 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.363 11.611 -1.462 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.160 13.601 -0.618 1.00 0.00 H new ATOM 129 N ALA A 11 1.173 8.973 1.999 1.00 0.00 N ATOM 130 CA ALA A 11 0.529 9.548 3.217 1.00 0.00 C ATOM 131 C ALA A 11 -0.477 10.734 2.982 1.00 0.00 C ATOM 132 O ALA A 11 -0.090 11.851 2.624 1.00 0.00 O ATOM 133 CB ALA A 11 1.695 9.942 4.145 1.00 0.00 C ATOM 0 H ALA A 11 2.176 8.824 2.112 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.130 8.797 3.654 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.299 10.374 5.064 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.285 9.057 4.384 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.328 10.675 3.644 1.00 0.00 H new ATOM 139 N GLY A 12 -1.778 10.434 3.116 1.00 0.00 N ATOM 140 CA GLY A 12 -2.871 11.361 2.705 1.00 0.00 C ATOM 141 C GLY A 12 -3.982 10.729 1.827 1.00 0.00 C ATOM 142 O GLY A 12 -5.157 10.963 2.112 1.00 0.00 O ATOM 0 H GLY A 12 -2.111 9.553 3.507 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.331 11.774 3.603 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.431 12.196 2.160 1.00 0.00 H new ATOM 146 N CYS A 13 -3.645 9.963 0.770 1.00 0.00 N ATOM 147 CA CYS A 13 -4.660 9.349 -0.131 1.00 0.00 C ATOM 148 C CYS A 13 -5.242 7.960 0.312 1.00 0.00 C ATOM 149 O CYS A 13 -6.456 7.849 0.502 1.00 0.00 O ATOM 150 CB CYS A 13 -4.070 9.329 -1.558 1.00 0.00 C ATOM 151 SG CYS A 13 -5.395 8.899 -2.701 1.00 0.00 S ATOM 0 H CYS A 13 -2.681 9.751 0.514 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.552 9.974 -0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.650 10.302 -1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.259 8.604 -1.625 1.00 0.00 H new ATOM 156 N GLY A 14 -4.424 6.895 0.432 1.00 0.00 N ATOM 157 CA GLY A 14 -4.942 5.540 0.763 1.00 0.00 C ATOM 158 C GLY A 14 -3.886 4.425 0.700 1.00 0.00 C ATOM 159 O GLY A 14 -2.921 4.443 1.467 1.00 0.00 O ATOM 0 H GLY A 14 -3.413 6.939 0.307 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.370 5.563 1.765 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.752 5.296 0.076 1.00 0.00 H new ATOM 163 N TYR A 15 -4.115 3.431 -0.167 1.00 0.00 N ATOM 164 CA TYR A 15 -3.351 2.154 -0.185 1.00 0.00 C ATOM 165 C TYR A 15 -2.727 1.762 -1.572 1.00 0.00 C ATOM 166 O TYR A 15 -2.999 2.362 -2.611 1.00 0.00 O ATOM 167 CB TYR A 15 -4.310 1.026 0.322 1.00 0.00 C ATOM 168 CG TYR A 15 -5.022 1.216 1.674 1.00 0.00 C ATOM 169 CD1 TYR A 15 -4.287 1.495 2.829 1.00 0.00 C ATOM 170 CD2 TYR A 15 -6.414 1.128 1.747 1.00 0.00 C ATOM 171 CE1 TYR A 15 -4.936 1.672 4.048 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.065 1.301 2.969 1.00 0.00 C ATOM 173 CZ TYR A 15 -6.323 1.571 4.117 1.00 0.00 C ATOM 174 OH TYR A 15 -6.955 1.746 5.318 1.00 0.00 O ATOM 0 H TYR A 15 -4.838 3.480 -0.885 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.486 2.287 0.464 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.077 0.877 -0.438 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.734 0.102 0.378 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.211 1.574 2.776 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -6.988 0.925 0.855 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.364 1.887 4.939 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.141 1.226 3.025 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.922 1.645 5.197 1.00 0.00 H new ATOM 184 N ALA A 16 -1.911 0.701 -1.599 1.00 0.00 N ATOM 185 CA ALA A 16 -1.332 0.122 -2.833 1.00 0.00 C ATOM 186 C ALA A 16 -1.546 -1.426 -2.875 1.00 0.00 C ATOM 187 O ALA A 16 -1.404 -2.129 -1.867 1.00 0.00 O ATOM 188 CB ALA A 16 0.171 0.472 -2.845 1.00 0.00 C ATOM 0 H ALA A 16 -1.625 0.207 -0.753 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.824 0.533 -3.714 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.633 0.061 -3.742 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.292 1.555 -2.838 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.650 0.048 -1.963 1.00 0.00 H new ATOM 194 N VAL A 17 -1.837 -1.974 -4.065 1.00 0.00 N ATOM 195 CA VAL A 17 -1.888 -3.463 -4.278 1.00 0.00 C ATOM 196 C VAL A 17 -0.455 -4.127 -4.273 1.00 0.00 C ATOM 197 O VAL A 17 -0.278 -5.183 -3.663 1.00 0.00 O ATOM 198 CB VAL A 17 -2.765 -3.813 -5.534 1.00 0.00 C ATOM 199 CG1 VAL A 17 -2.872 -5.330 -5.820 1.00 0.00 C ATOM 200 CG2 VAL A 17 -4.223 -3.294 -5.448 1.00 0.00 C ATOM 0 H VAL A 17 -2.042 -1.428 -4.902 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.389 -3.916 -3.422 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.225 -3.308 -6.335 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.493 -5.491 -6.701 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.877 -5.738 -5.998 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.322 -5.831 -4.963 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.763 -3.575 -6.352 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.715 -3.733 -4.580 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.218 -2.208 -5.352 1.00 0.00 H new ATOM 210 N VAL A 18 0.561 -3.511 -4.909 1.00 0.00 N ATOM 211 CA VAL A 18 1.979 -3.977 -4.825 1.00 0.00 C ATOM 212 C VAL A 18 2.643 -3.242 -3.608 1.00 0.00 C ATOM 213 O VAL A 18 2.906 -2.035 -3.659 1.00 0.00 O ATOM 214 CB VAL A 18 2.736 -3.752 -6.183 1.00 0.00 C ATOM 215 CG1 VAL A 18 4.216 -4.201 -6.133 1.00 0.00 C ATOM 216 CG2 VAL A 18 2.100 -4.485 -7.389 1.00 0.00 C ATOM 0 H VAL A 18 0.435 -2.684 -5.492 1.00 0.00 H new ATOM 0 HA VAL A 18 2.030 -5.053 -4.656 1.00 0.00 H new ATOM 0 HB VAL A 18 2.660 -2.674 -6.323 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.684 -4.020 -7.101 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.742 -3.635 -5.364 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.266 -5.264 -5.899 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.681 -4.279 -8.288 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.093 -5.558 -7.200 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.078 -4.135 -7.530 1.00 0.00 H new ATOM 226 N CYS A 19 2.904 -3.972 -2.511 1.00 0.00 N ATOM 227 CA CYS A 19 3.541 -3.399 -1.299 1.00 0.00 C ATOM 228 C CYS A 19 5.102 -3.343 -1.422 1.00 0.00 C ATOM 229 O CYS A 19 5.797 -4.361 -1.332 1.00 0.00 O ATOM 230 CB CYS A 19 3.049 -4.236 -0.104 1.00 0.00 C ATOM 231 SG CYS A 19 1.259 -4.085 0.106 1.00 0.00 S ATOM 0 H CYS A 19 2.685 -4.965 -2.432 1.00 0.00 H new ATOM 0 HA CYS A 19 3.252 -2.357 -1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.313 -5.283 -0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.554 -3.909 0.805 1.00 0.00 H new ATOM 236 N PHE A 20 5.648 -2.138 -1.640 1.00 0.00 N ATOM 237 CA PHE A 20 7.110 -1.937 -1.871 1.00 0.00 C ATOM 238 C PHE A 20 7.911 -1.801 -0.530 1.00 0.00 C ATOM 239 O PHE A 20 7.989 -0.731 0.081 1.00 0.00 O ATOM 240 CB PHE A 20 7.356 -0.716 -2.797 1.00 0.00 C ATOM 241 CG PHE A 20 6.747 -0.772 -4.212 1.00 0.00 C ATOM 242 CD1 PHE A 20 7.418 -1.439 -5.244 1.00 0.00 C ATOM 243 CD2 PHE A 20 5.518 -0.159 -4.477 1.00 0.00 C ATOM 244 CE1 PHE A 20 6.865 -1.488 -6.522 1.00 0.00 C ATOM 245 CE2 PHE A 20 4.965 -0.215 -5.754 1.00 0.00 C ATOM 246 CZ PHE A 20 5.640 -0.877 -6.776 1.00 0.00 C ATOM 0 H PHE A 20 5.106 -1.274 -1.664 1.00 0.00 H new ATOM 0 HA PHE A 20 7.484 -2.831 -2.371 1.00 0.00 H new ATOM 0 HB2 PHE A 20 6.968 0.171 -2.297 1.00 0.00 H new ATOM 0 HB3 PHE A 20 8.433 -0.580 -2.898 1.00 0.00 H new ATOM 0 HD1 PHE A 20 8.367 -1.917 -5.049 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.995 0.360 -3.687 1.00 0.00 H new ATOM 0 HE1 PHE A 20 7.387 -2.000 -7.316 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.013 0.255 -5.951 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.213 -0.917 -7.767 1.00 0.00 H new ATOM 256 N TRP A 21 8.507 -2.912 -0.086 1.00 0.00 N ATOM 257 CA TRP A 21 9.319 -2.971 1.164 1.00 0.00 C ATOM 258 C TRP A 21 10.509 -3.965 1.042 1.00 0.00 C ATOM 259 O TRP A 21 11.685 -3.616 1.113 1.00 0.00 O ATOM 260 CB TRP A 21 8.413 -3.173 2.415 1.00 0.00 C ATOM 261 CG TRP A 21 7.654 -4.504 2.563 1.00 0.00 C ATOM 262 CD1 TRP A 21 6.412 -4.810 1.971 1.00 0.00 C ATOM 263 CD2 TRP A 21 8.026 -5.643 3.257 1.00 0.00 C ATOM 264 NE1 TRP A 21 6.004 -6.126 2.264 1.00 0.00 N ATOM 265 CE2 TRP A 21 7.018 -6.621 3.065 1.00 0.00 C ATOM 266 CE3 TRP A 21 9.181 -5.944 4.027 1.00 0.00 C ATOM 267 CZ2 TRP A 21 7.154 -7.903 3.642 1.00 0.00 C ATOM 268 CZ3 TRP A 21 9.292 -7.216 4.589 1.00 0.00 C ATOM 269 CH2 TRP A 21 8.294 -8.181 4.400 1.00 0.00 C ATOM 270 OXT TRP A 21 10.114 -5.264 0.845 1.00 0.00 O ATOM 0 H TRP A 21 8.448 -3.805 -0.574 1.00 0.00 H new ATOM 0 HA TRP A 21 9.798 -2.003 1.314 1.00 0.00 H new ATOM 0 HB2 TRP A 21 9.036 -3.046 3.300 1.00 0.00 H new ATOM 0 HB3 TRP A 21 7.677 -2.369 2.425 1.00 0.00 H new ATOM 0 HD1 TRP A 21 5.843 -4.120 1.366 1.00 0.00 H new ATOM 0 HE1 TRP A 21 5.157 -6.604 1.957 1.00 0.00 H new ATOM 0 HE3 TRP A 21 9.955 -5.205 4.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 6.391 -8.654 3.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 10.162 -7.461 5.180 1.00 0.00 H new ATOM 0 HH2 TRP A 21 8.408 -9.157 4.848 1.00 0.00 H new TER 281 TRP A 21