USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 56:sc= 0.177 USER MOD Single : A 8 ASN : amide:sc= 0.26 K(o=0.26,f=-1.2) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.668 6.102 -2.927 1.00 0.00 N ATOM 2 CA CYS A 1 -3.973 6.827 -2.905 1.00 0.00 C ATOM 3 C CYS A 1 -5.311 6.024 -3.111 1.00 0.00 C ATOM 4 O CYS A 1 -6.377 6.639 -3.017 1.00 0.00 O ATOM 5 CB CYS A 1 -3.828 7.948 -3.978 1.00 0.00 C ATOM 6 SG CYS A 1 -3.284 9.514 -3.271 1.00 0.00 S ATOM 0 H3 CYS A 1 -1.893 6.778 -2.776 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.117 7.167 -1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.115 7.629 -4.738 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.785 8.092 -4.480 1.00 0.00 H new ATOM 11 N LEU A 2 -5.308 4.715 -3.419 1.00 0.00 N ATOM 12 CA LEU A 2 -6.544 3.950 -3.769 1.00 0.00 C ATOM 13 C LEU A 2 -7.177 3.112 -2.592 1.00 0.00 C ATOM 14 O LEU A 2 -6.955 3.415 -1.417 1.00 0.00 O ATOM 15 CB LEU A 2 -6.292 3.294 -5.169 1.00 0.00 C ATOM 16 CG LEU A 2 -5.480 1.979 -5.298 1.00 0.00 C ATOM 17 CD1 LEU A 2 -5.928 1.201 -6.540 1.00 0.00 C ATOM 18 CD2 LEU A 2 -3.968 2.225 -5.479 1.00 0.00 C ATOM 0 H LEU A 2 -4.459 4.149 -3.436 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.411 4.598 -3.897 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.269 3.112 -5.617 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.792 4.040 -5.786 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.660 1.432 -4.373 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.351 0.280 -6.620 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.987 0.959 -6.455 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.765 1.810 -7.429 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.451 1.269 -5.564 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.800 2.810 -6.384 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -3.582 2.771 -4.618 1.00 0.00 H new ATOM 30 N GLY A 3 -8.033 2.111 -2.874 1.00 0.00 N ATOM 31 CA GLY A 3 -8.749 1.337 -1.807 1.00 0.00 C ATOM 32 C GLY A 3 -9.073 -0.140 -2.092 1.00 0.00 C ATOM 33 O GLY A 3 -10.237 -0.536 -2.124 1.00 0.00 O ATOM 0 H GLY A 3 -8.254 1.810 -3.823 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.146 1.379 -0.900 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -9.686 1.851 -1.591 1.00 0.00 H new ATOM 37 N ILE A 4 -8.020 -0.949 -2.236 1.00 0.00 N ATOM 38 CA ILE A 4 -8.113 -2.437 -2.363 1.00 0.00 C ATOM 39 C ILE A 4 -7.058 -3.099 -1.400 1.00 0.00 C ATOM 40 O ILE A 4 -7.417 -3.975 -0.610 1.00 0.00 O ATOM 41 CB ILE A 4 -8.000 -2.943 -3.854 1.00 0.00 C ATOM 42 CG1 ILE A 4 -9.054 -2.356 -4.844 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.093 -4.485 -3.942 1.00 0.00 C ATOM 44 CD1 ILE A 4 -8.558 -1.103 -5.580 1.00 0.00 C ATOM 0 H ILE A 4 -7.061 -0.602 -2.270 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.110 -2.751 -2.055 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.020 -2.579 -4.162 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.320 -3.119 -5.576 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.963 -2.111 -4.294 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.011 -4.796 -4.984 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.283 -4.932 -3.365 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.050 -4.815 -3.539 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.337 -0.744 -6.253 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -8.319 -0.326 -4.854 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -7.666 -1.349 -6.156 1.00 0.00 H new ATOM 56 N GLY A 5 -5.764 -2.725 -1.494 1.00 0.00 N ATOM 57 CA GLY A 5 -4.686 -3.333 -0.667 1.00 0.00 C ATOM 58 C GLY A 5 -4.548 -2.938 0.820 1.00 0.00 C ATOM 59 O GLY A 5 -5.285 -2.115 1.363 1.00 0.00 O ATOM 0 H GLY A 5 -5.434 -2.003 -2.135 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.816 -4.414 -0.706 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.737 -3.109 -1.153 1.00 0.00 H new ATOM 63 N SER A 6 -3.557 -3.560 1.469 1.00 0.00 N ATOM 64 CA SER A 6 -3.287 -3.366 2.931 1.00 0.00 C ATOM 65 C SER A 6 -1.907 -2.691 3.262 1.00 0.00 C ATOM 66 O SER A 6 -1.113 -3.208 4.056 1.00 0.00 O ATOM 67 CB SER A 6 -3.482 -4.750 3.606 1.00 0.00 C ATOM 68 OG SER A 6 -2.407 -5.647 3.306 1.00 0.00 O ATOM 0 H SER A 6 -2.915 -4.210 1.016 1.00 0.00 H new ATOM 0 HA SER A 6 -3.991 -2.639 3.336 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.556 -4.620 4.686 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.423 -5.187 3.273 1.00 0.00 H new ATOM 0 HG SER A 6 -1.557 -5.239 3.571 1.00 0.00 H new ATOM 74 N CYS A 7 -1.624 -1.527 2.656 1.00 0.00 N ATOM 75 CA CYS A 7 -0.358 -0.761 2.853 1.00 0.00 C ATOM 76 C CYS A 7 -0.509 0.667 2.249 1.00 0.00 C ATOM 77 O CYS A 7 -1.029 0.826 1.142 1.00 0.00 O ATOM 78 CB CYS A 7 0.859 -1.503 2.259 1.00 0.00 C ATOM 79 SG CYS A 7 0.623 -1.948 0.528 1.00 0.00 S ATOM 0 H CYS A 7 -2.268 -1.076 2.006 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.172 -0.670 3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.744 -0.873 2.351 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.048 -2.406 2.840 1.00 0.00 H new ATOM 84 N ASN A 8 -0.085 1.715 2.968 1.00 0.00 N ATOM 85 CA ASN A 8 -0.310 3.127 2.544 1.00 0.00 C ATOM 86 C ASN A 8 0.505 3.592 1.282 1.00 0.00 C ATOM 87 O ASN A 8 1.723 3.401 1.193 1.00 0.00 O ATOM 88 CB ASN A 8 -0.114 4.010 3.806 1.00 0.00 C ATOM 89 CG ASN A 8 -0.408 5.502 3.651 1.00 0.00 C ATOM 90 OD1 ASN A 8 0.483 6.335 3.725 1.00 0.00 O ATOM 91 ND2 ASN A 8 -1.635 5.900 3.430 1.00 0.00 N ATOM 0 H ASN A 8 0.418 1.624 3.850 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.327 3.232 2.167 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.752 3.618 4.598 1.00 0.00 H new ATOM 0 HB3 ASN A 8 0.917 3.899 4.142 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.837 6.894 3.322 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.389 5.216 3.366 1.00 0.00 H new ATOM 98 N ASP A 9 -0.211 4.239 0.342 1.00 0.00 N ATOM 99 CA ASP A 9 0.381 4.831 -0.890 1.00 0.00 C ATOM 100 C ASP A 9 1.190 6.137 -0.624 1.00 0.00 C ATOM 101 O ASP A 9 2.406 6.139 -0.832 1.00 0.00 O ATOM 102 CB ASP A 9 -0.658 4.979 -2.054 1.00 0.00 C ATOM 103 CG ASP A 9 -1.980 5.759 -1.826 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.363 6.020 -0.688 1.00 0.00 O ATOM 0 H ASP A 9 -1.220 4.370 0.409 1.00 0.00 H new ATOM 0 HA ASP A 9 1.116 4.105 -1.236 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.143 5.454 -2.889 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.928 3.973 -2.376 1.00 0.00 H new ATOM 109 N PHE A 10 0.525 7.238 -0.222 1.00 0.00 N ATOM 110 CA PHE A 10 1.160 8.587 -0.122 1.00 0.00 C ATOM 111 C PHE A 10 0.694 9.362 1.158 1.00 0.00 C ATOM 112 O PHE A 10 -0.115 10.288 1.078 1.00 0.00 O ATOM 113 CB PHE A 10 0.885 9.395 -1.432 1.00 0.00 C ATOM 114 CG PHE A 10 1.473 8.847 -2.746 1.00 0.00 C ATOM 115 CD1 PHE A 10 2.844 8.948 -3.009 1.00 0.00 C ATOM 116 CD2 PHE A 10 0.637 8.240 -3.689 1.00 0.00 C ATOM 117 CE1 PHE A 10 3.370 8.447 -4.197 1.00 0.00 C ATOM 118 CE2 PHE A 10 1.165 7.741 -4.878 1.00 0.00 C ATOM 119 CZ PHE A 10 2.530 7.846 -5.132 1.00 0.00 C ATOM 0 H PHE A 10 -0.460 7.229 0.043 1.00 0.00 H new ATOM 0 HA PHE A 10 2.237 8.457 -0.016 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.195 9.476 -1.556 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.267 10.406 -1.289 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.497 9.417 -2.287 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.422 8.158 -3.495 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.429 8.524 -4.394 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.515 7.273 -5.603 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.938 7.461 -6.055 1.00 0.00 H new ATOM 129 N ALA A 11 1.234 8.987 2.336 1.00 0.00 N ATOM 130 CA ALA A 11 0.991 9.666 3.650 1.00 0.00 C ATOM 131 C ALA A 11 -0.474 10.131 3.993 1.00 0.00 C ATOM 132 O ALA A 11 -0.829 11.301 3.837 1.00 0.00 O ATOM 133 CB ALA A 11 2.050 10.782 3.780 1.00 0.00 C ATOM 0 H ALA A 11 1.865 8.190 2.415 1.00 0.00 H new ATOM 0 HA ALA A 11 1.102 8.906 4.423 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.912 11.306 4.726 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.047 10.343 3.751 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.940 11.486 2.955 1.00 0.00 H new ATOM 139 N GLY A 12 -1.339 9.198 4.427 1.00 0.00 N ATOM 140 CA GLY A 12 -2.786 9.503 4.667 1.00 0.00 C ATOM 141 C GLY A 12 -3.799 9.340 3.498 1.00 0.00 C ATOM 142 O GLY A 12 -4.985 9.174 3.773 1.00 0.00 O ATOM 0 H GLY A 12 -1.078 8.231 4.621 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.124 8.867 5.485 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.851 10.534 5.016 1.00 0.00 H new ATOM 146 N CYS A 13 -3.364 9.389 2.226 1.00 0.00 N ATOM 147 CA CYS A 13 -4.272 9.303 1.036 1.00 0.00 C ATOM 148 C CYS A 13 -5.176 8.019 0.900 1.00 0.00 C ATOM 149 O CYS A 13 -6.384 8.124 0.682 1.00 0.00 O ATOM 150 CB CYS A 13 -3.379 9.546 -0.210 1.00 0.00 C ATOM 151 SG CYS A 13 -4.370 9.960 -1.649 1.00 0.00 S ATOM 0 H CYS A 13 -2.379 9.489 1.980 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.042 10.065 1.157 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.676 10.353 -0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.788 8.654 -0.417 1.00 0.00 H new ATOM 156 N GLY A 14 -4.588 6.821 1.029 1.00 0.00 N ATOM 157 CA GLY A 14 -5.323 5.530 0.975 1.00 0.00 C ATOM 158 C GLY A 14 -4.376 4.315 1.014 1.00 0.00 C ATOM 159 O GLY A 14 -3.565 4.184 1.934 1.00 0.00 O ATOM 0 H GLY A 14 -3.585 6.710 1.175 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.017 5.474 1.814 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.921 5.493 0.064 1.00 0.00 H new ATOM 163 N TYR A 15 -4.499 3.416 0.032 1.00 0.00 N ATOM 164 CA TYR A 15 -3.765 2.120 0.001 1.00 0.00 C ATOM 165 C TYR A 15 -3.269 1.730 -1.421 1.00 0.00 C ATOM 166 O TYR A 15 -3.952 1.955 -2.420 1.00 0.00 O ATOM 167 CB TYR A 15 -4.643 0.944 0.526 1.00 0.00 C ATOM 168 CG TYR A 15 -5.299 1.161 1.890 1.00 0.00 C ATOM 169 CD1 TYR A 15 -4.529 1.044 3.047 1.00 0.00 C ATOM 170 CD2 TYR A 15 -6.621 1.605 1.976 1.00 0.00 C ATOM 171 CE1 TYR A 15 -5.093 1.312 4.292 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.185 1.874 3.221 1.00 0.00 C ATOM 173 CZ TYR A 15 -6.423 1.720 4.379 1.00 0.00 C ATOM 174 OH TYR A 15 -6.967 2.000 5.602 1.00 0.00 O ATOM 0 H TYR A 15 -5.110 3.555 -0.773 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.904 2.278 0.651 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.426 0.746 -0.205 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.023 0.049 0.580 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.494 0.745 2.977 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.205 1.740 1.078 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.501 1.204 5.189 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.212 2.202 3.290 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.902 2.272 5.490 1.00 0.00 H new ATOM 184 N ALA A 16 -2.118 1.054 -1.496 1.00 0.00 N ATOM 185 CA ALA A 16 -1.572 0.505 -2.758 1.00 0.00 C ATOM 186 C ALA A 16 -1.657 -1.055 -2.784 1.00 0.00 C ATOM 187 O ALA A 16 -1.407 -1.732 -1.780 1.00 0.00 O ATOM 188 CB ALA A 16 -0.107 0.971 -2.852 1.00 0.00 C ATOM 0 H ALA A 16 -1.530 0.867 -0.684 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.152 0.862 -3.609 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.338 0.588 -3.770 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.071 2.060 -2.858 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.450 0.594 -1.994 1.00 0.00 H new ATOM 194 N VAL A 17 -1.947 -1.644 -3.956 1.00 0.00 N ATOM 195 CA VAL A 17 -1.859 -3.135 -4.148 1.00 0.00 C ATOM 196 C VAL A 17 -0.367 -3.652 -4.174 1.00 0.00 C ATOM 197 O VAL A 17 -0.055 -4.644 -3.510 1.00 0.00 O ATOM 198 CB VAL A 17 -2.740 -3.589 -5.369 1.00 0.00 C ATOM 199 CG1 VAL A 17 -2.690 -5.111 -5.642 1.00 0.00 C ATOM 200 CG2 VAL A 17 -4.240 -3.232 -5.226 1.00 0.00 C ATOM 0 H VAL A 17 -2.243 -1.133 -4.788 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.287 -3.626 -3.274 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.292 -3.035 -6.194 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.322 -5.348 -6.498 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.663 -5.409 -5.855 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.050 -5.650 -4.765 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.782 -3.577 -6.107 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.646 -3.716 -4.338 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.350 -2.152 -5.133 1.00 0.00 H new ATOM 210 N VAL A 18 0.554 -2.968 -4.880 1.00 0.00 N ATOM 211 CA VAL A 18 2.022 -3.243 -4.795 1.00 0.00 C ATOM 212 C VAL A 18 2.586 -2.319 -3.658 1.00 0.00 C ATOM 213 O VAL A 18 2.562 -1.089 -3.777 1.00 0.00 O ATOM 214 CB VAL A 18 2.715 -3.030 -6.188 1.00 0.00 C ATOM 215 CG1 VAL A 18 4.250 -3.222 -6.146 1.00 0.00 C ATOM 216 CG2 VAL A 18 2.189 -3.974 -7.295 1.00 0.00 C ATOM 0 H VAL A 18 0.316 -2.213 -5.523 1.00 0.00 H new ATOM 0 HA VAL A 18 2.229 -4.283 -4.543 1.00 0.00 H new ATOM 0 HB VAL A 18 2.465 -1.996 -6.424 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.664 -3.060 -7.141 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.687 -2.506 -5.450 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.481 -4.235 -5.817 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.714 -3.769 -8.228 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.361 -5.010 -7.002 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.121 -3.810 -7.436 1.00 0.00 H new ATOM 226 N CYS A 19 3.062 -2.906 -2.549 1.00 0.00 N ATOM 227 CA CYS A 19 3.533 -2.137 -1.367 1.00 0.00 C ATOM 228 C CYS A 19 4.952 -1.487 -1.521 1.00 0.00 C ATOM 229 O CYS A 19 5.990 -2.124 -1.331 1.00 0.00 O ATOM 230 CB CYS A 19 3.432 -3.097 -0.171 1.00 0.00 C ATOM 231 SG CYS A 19 1.719 -3.579 0.138 1.00 0.00 S ATOM 0 H CYS A 19 3.135 -3.917 -2.438 1.00 0.00 H new ATOM 0 HA CYS A 19 2.902 -1.259 -1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.033 -3.986 -0.363 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.844 -2.619 0.718 1.00 0.00 H new ATOM 236 N PHE A 20 4.969 -0.192 -1.863 1.00 0.00 N ATOM 237 CA PHE A 20 6.221 0.596 -2.099 1.00 0.00 C ATOM 238 C PHE A 20 6.792 1.483 -0.937 1.00 0.00 C ATOM 239 O PHE A 20 7.943 1.922 -0.996 1.00 0.00 O ATOM 240 CB PHE A 20 6.041 1.394 -3.424 1.00 0.00 C ATOM 241 CG PHE A 20 4.964 2.502 -3.478 1.00 0.00 C ATOM 242 CD1 PHE A 20 5.256 3.797 -3.037 1.00 0.00 C ATOM 243 CD2 PHE A 20 3.690 2.223 -3.986 1.00 0.00 C ATOM 244 CE1 PHE A 20 4.286 4.795 -3.095 1.00 0.00 C ATOM 245 CE2 PHE A 20 2.720 3.222 -4.041 1.00 0.00 C ATOM 246 CZ PHE A 20 3.019 4.505 -3.595 1.00 0.00 C ATOM 0 H PHE A 20 4.118 0.356 -1.989 1.00 0.00 H new ATOM 0 HA PHE A 20 7.014 -0.149 -2.163 1.00 0.00 H new ATOM 0 HB2 PHE A 20 7.000 1.852 -3.668 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.819 0.677 -4.215 1.00 0.00 H new ATOM 0 HD1 PHE A 20 6.238 4.024 -2.650 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.458 1.228 -4.337 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.516 5.793 -2.752 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.737 3.000 -4.430 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.266 5.279 -3.637 1.00 0.00 H new ATOM 256 N TRP A 21 6.011 1.754 0.108 1.00 0.00 N ATOM 257 CA TRP A 21 6.394 2.640 1.248 1.00 0.00 C ATOM 258 C TRP A 21 7.541 2.147 2.199 1.00 0.00 C ATOM 259 O TRP A 21 7.475 2.159 3.427 1.00 0.00 O ATOM 260 CB TRP A 21 5.077 3.088 1.951 1.00 0.00 C ATOM 261 CG TRP A 21 4.337 2.208 2.991 1.00 0.00 C ATOM 262 CD1 TRP A 21 3.520 2.793 3.985 1.00 0.00 C ATOM 263 CD2 TRP A 21 4.292 0.835 3.254 1.00 0.00 C ATOM 264 NE1 TRP A 21 2.955 1.841 4.855 1.00 0.00 N ATOM 265 CE2 TRP A 21 3.459 0.641 4.394 1.00 0.00 C ATOM 266 CE3 TRP A 21 4.949 -0.280 2.663 1.00 0.00 C ATOM 267 CZ2 TRP A 21 3.290 -0.649 4.944 1.00 0.00 C ATOM 268 CZ3 TRP A 21 4.761 -1.544 3.223 1.00 0.00 C ATOM 269 CH2 TRP A 21 3.943 -1.727 4.343 1.00 0.00 C ATOM 270 OXT TRP A 21 8.658 1.748 1.516 1.00 0.00 O ATOM 0 H TRP A 21 5.073 1.365 0.204 1.00 0.00 H new ATOM 0 HA TRP A 21 6.912 3.507 0.837 1.00 0.00 H new ATOM 0 HB2 TRP A 21 5.296 4.034 2.445 1.00 0.00 H new ATOM 0 HB3 TRP A 21 4.360 3.301 1.159 1.00 0.00 H new ATOM 0 HD1 TRP A 21 3.348 3.856 4.068 1.00 0.00 H new ATOM 0 HE1 TRP A 21 2.323 2.000 5.640 1.00 0.00 H new ATOM 0 HE3 TRP A 21 5.581 -0.150 1.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 2.667 -0.799 5.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 5.256 -2.397 2.784 1.00 0.00 H new ATOM 0 HH2 TRP A 21 3.814 -2.719 4.750 1.00 0.00 H new TER 281 TRP A 21