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 -42:sc= 0.646 USER MOD Single : A 8 ASN : amide:sc=-0.00964 K(o=-0.0096,f=-0.52) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.053 6.025 -2.880 1.00 0.00 N ATOM 2 CA CYS A 1 -4.415 6.586 -2.607 1.00 0.00 C ATOM 3 C CYS A 1 -5.677 5.722 -2.976 1.00 0.00 C ATOM 4 O CYS A 1 -6.800 6.212 -2.831 1.00 0.00 O ATOM 5 CB CYS A 1 -4.474 7.997 -3.234 1.00 0.00 C ATOM 6 SG CYS A 1 -5.535 8.997 -2.177 1.00 0.00 S ATOM 0 H3 CYS A 1 -2.329 6.710 -2.583 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.506 6.600 -1.521 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.477 8.431 -3.301 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.871 7.952 -4.248 1.00 0.00 H new ATOM 11 N LEU A 2 -5.547 4.460 -3.428 1.00 0.00 N ATOM 12 CA LEU A 2 -6.717 3.602 -3.798 1.00 0.00 C ATOM 13 C LEU A 2 -7.392 2.871 -2.579 1.00 0.00 C ATOM 14 O LEU A 2 -6.887 2.903 -1.455 1.00 0.00 O ATOM 15 CB LEU A 2 -6.288 2.721 -5.024 1.00 0.00 C ATOM 16 CG LEU A 2 -5.916 1.223 -4.847 1.00 0.00 C ATOM 17 CD1 LEU A 2 -5.540 0.622 -6.205 1.00 0.00 C ATOM 18 CD2 LEU A 2 -4.753 0.984 -3.883 1.00 0.00 C ATOM 0 H LEU A 2 -4.645 4.000 -3.550 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.560 4.212 -4.122 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.103 2.763 -5.747 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.429 3.210 -5.483 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.798 0.745 -4.421 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.279 -0.429 -6.078 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.386 0.706 -6.887 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.687 1.160 -6.617 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.553 -0.085 -3.812 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.864 1.496 -4.251 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.012 1.371 -2.897 1.00 0.00 H new ATOM 30 N GLY A 3 -8.527 2.189 -2.806 1.00 0.00 N ATOM 31 CA GLY A 3 -9.208 1.373 -1.746 1.00 0.00 C ATOM 32 C GLY A 3 -9.393 -0.130 -2.055 1.00 0.00 C ATOM 33 O GLY A 3 -10.504 -0.653 -1.997 1.00 0.00 O ATOM 0 H GLY A 3 -9.004 2.177 -3.708 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.636 1.465 -0.823 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.190 1.807 -1.557 1.00 0.00 H new ATOM 37 N ILE A 4 -8.284 -0.808 -2.368 1.00 0.00 N ATOM 38 CA ILE A 4 -8.235 -2.278 -2.647 1.00 0.00 C ATOM 39 C ILE A 4 -7.058 -2.922 -1.824 1.00 0.00 C ATOM 40 O ILE A 4 -7.271 -3.922 -1.135 1.00 0.00 O ATOM 41 CB ILE A 4 -8.170 -2.597 -4.193 1.00 0.00 C ATOM 42 CG1 ILE A 4 -9.370 -2.063 -5.038 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.068 -4.118 -4.461 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.134 -0.670 -5.642 1.00 0.00 C ATOM 0 H ILE A 4 -7.371 -0.359 -2.440 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.167 -2.735 -2.315 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.272 -2.067 -4.512 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.577 -2.768 -5.844 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.259 -2.029 -4.408 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.026 -4.296 -5.536 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.166 -4.510 -3.992 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.941 -4.620 -4.044 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.011 -0.368 -6.214 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -8.958 0.049 -4.842 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.265 -0.701 -6.299 1.00 0.00 H new ATOM 56 N GLY A 5 -5.821 -2.385 -1.917 1.00 0.00 N ATOM 57 CA GLY A 5 -4.652 -2.913 -1.155 1.00 0.00 C ATOM 58 C GLY A 5 -4.662 -2.795 0.391 1.00 0.00 C ATOM 59 O GLY A 5 -5.528 -2.158 0.990 1.00 0.00 O ATOM 0 H GLY A 5 -5.600 -1.586 -2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.542 -3.968 -1.406 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.760 -2.403 -1.521 1.00 0.00 H new ATOM 63 N SER A 6 -3.663 -3.414 1.036 1.00 0.00 N ATOM 64 CA SER A 6 -3.565 -3.445 2.533 1.00 0.00 C ATOM 65 C SER A 6 -2.291 -2.746 3.135 1.00 0.00 C ATOM 66 O SER A 6 -1.625 -3.312 4.010 1.00 0.00 O ATOM 67 CB SER A 6 -3.723 -4.936 2.936 1.00 0.00 C ATOM 68 OG SER A 6 -3.662 -5.092 4.355 1.00 0.00 O ATOM 0 H SER A 6 -2.905 -3.904 0.561 1.00 0.00 H new ATOM 0 HA SER A 6 -4.356 -2.836 2.970 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.674 -5.318 2.565 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.937 -5.528 2.467 1.00 0.00 H new ATOM 0 HG SER A 6 -2.951 -4.522 4.716 1.00 0.00 H new ATOM 74 N CYS A 7 -1.970 -1.506 2.716 1.00 0.00 N ATOM 75 CA CYS A 7 -0.835 -0.713 3.281 1.00 0.00 C ATOM 76 C CYS A 7 -1.024 0.818 2.997 1.00 0.00 C ATOM 77 O CYS A 7 -2.040 1.381 3.411 1.00 0.00 O ATOM 78 CB CYS A 7 0.532 -1.352 2.897 1.00 0.00 C ATOM 79 SG CYS A 7 0.759 -1.478 1.116 1.00 0.00 S ATOM 0 H CYS A 7 -2.481 -1.018 1.980 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.833 -0.761 4.370 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.340 -0.756 3.322 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.602 -2.345 3.340 1.00 0.00 H new ATOM 84 N ASN A 8 -0.086 1.520 2.331 1.00 0.00 N ATOM 85 CA ASN A 8 -0.207 2.979 2.046 1.00 0.00 C ATOM 86 C ASN A 8 0.472 3.370 0.691 1.00 0.00 C ATOM 87 O ASN A 8 1.539 2.856 0.330 1.00 0.00 O ATOM 88 CB ASN A 8 0.338 3.768 3.274 1.00 0.00 C ATOM 89 CG ASN A 8 0.041 5.267 3.288 1.00 0.00 C ATOM 90 OD1 ASN A 8 0.929 6.098 3.165 1.00 0.00 O ATOM 91 ND2 ASN A 8 -1.196 5.673 3.424 1.00 0.00 N ATOM 0 H ASN A 8 0.774 1.103 1.974 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.254 3.248 1.908 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.078 3.326 4.179 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.418 3.631 3.320 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.408 6.671 3.426 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.948 4.992 3.528 1.00 0.00 H new ATOM 98 N ASP A 9 -0.178 4.308 -0.015 1.00 0.00 N ATOM 99 CA ASP A 9 0.311 4.890 -1.299 1.00 0.00 C ATOM 100 C ASP A 9 1.180 6.167 -1.106 1.00 0.00 C ATOM 101 O ASP A 9 2.348 6.150 -1.506 1.00 0.00 O ATOM 102 CB ASP A 9 -0.835 5.097 -2.344 1.00 0.00 C ATOM 103 CG ASP A 9 -2.144 5.813 -1.915 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.335 6.124 -0.738 1.00 0.00 O ATOM 0 H ASP A 9 -1.072 4.697 0.284 1.00 0.00 H new ATOM 0 HA ASP A 9 0.980 4.140 -1.721 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.416 5.657 -3.181 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.111 4.114 -2.725 1.00 0.00 H new ATOM 109 N PHE A 10 0.619 7.266 -0.556 1.00 0.00 N ATOM 110 CA PHE A 10 1.328 8.579 -0.462 1.00 0.00 C ATOM 111 C PHE A 10 1.028 9.289 0.900 1.00 0.00 C ATOM 112 O PHE A 10 0.224 10.224 0.964 1.00 0.00 O ATOM 113 CB PHE A 10 0.963 9.481 -1.684 1.00 0.00 C ATOM 114 CG PHE A 10 1.376 8.984 -3.080 1.00 0.00 C ATOM 115 CD1 PHE A 10 2.702 9.096 -3.511 1.00 0.00 C ATOM 116 CD2 PHE A 10 0.429 8.388 -3.921 1.00 0.00 C ATOM 117 CE1 PHE A 10 3.076 8.613 -4.763 1.00 0.00 C ATOM 118 CE2 PHE A 10 0.806 7.904 -5.172 1.00 0.00 C ATOM 119 CZ PHE A 10 2.129 8.017 -5.592 1.00 0.00 C ATOM 0 H PHE A 10 -0.324 7.278 -0.167 1.00 0.00 H new ATOM 0 HA PHE A 10 2.402 8.396 -0.492 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.117 9.626 -1.684 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.416 10.460 -1.527 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.439 9.559 -2.871 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.598 8.303 -3.599 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.101 8.701 -5.091 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.073 7.441 -5.816 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.421 7.642 -6.562 1.00 0.00 H new ATOM 129 N ALA A 11 1.692 8.845 1.985 1.00 0.00 N ATOM 130 CA ALA A 11 1.600 9.444 3.356 1.00 0.00 C ATOM 131 C ALA A 11 0.200 9.953 3.867 1.00 0.00 C ATOM 132 O ALA A 11 -0.081 11.155 3.892 1.00 0.00 O ATOM 133 CB ALA A 11 2.728 10.494 3.451 1.00 0.00 C ATOM 0 H ALA A 11 2.323 8.045 1.946 1.00 0.00 H new ATOM 0 HA ALA A 11 1.731 8.630 4.069 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.706 10.963 4.435 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.692 10.007 3.302 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.583 11.254 2.683 1.00 0.00 H new ATOM 139 N GLY A 12 -0.692 9.023 4.245 1.00 0.00 N ATOM 140 CA GLY A 12 -2.093 9.369 4.643 1.00 0.00 C ATOM 141 C GLY A 12 -3.227 9.313 3.582 1.00 0.00 C ATOM 142 O GLY A 12 -4.389 9.240 3.980 1.00 0.00 O ATOM 0 H GLY A 12 -0.482 8.026 4.288 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.375 8.702 5.458 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.076 10.380 5.050 1.00 0.00 H new ATOM 146 N CYS A 13 -2.934 9.353 2.270 1.00 0.00 N ATOM 147 CA CYS A 13 -3.981 9.363 1.194 1.00 0.00 C ATOM 148 C CYS A 13 -4.950 8.120 1.099 1.00 0.00 C ATOM 149 O CYS A 13 -6.150 8.282 0.871 1.00 0.00 O ATOM 150 CB CYS A 13 -3.265 9.670 -0.150 1.00 0.00 C ATOM 151 SG CYS A 13 -4.398 10.410 -1.345 1.00 0.00 S ATOM 0 H CYS A 13 -1.979 9.379 1.912 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.693 10.142 1.467 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.429 10.346 0.028 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.850 8.750 -0.561 1.00 0.00 H new ATOM 156 N GLY A 14 -4.430 6.895 1.263 1.00 0.00 N ATOM 157 CA GLY A 14 -5.231 5.640 1.243 1.00 0.00 C ATOM 158 C GLY A 14 -4.334 4.392 1.269 1.00 0.00 C ATOM 159 O GLY A 14 -3.480 4.256 2.146 1.00 0.00 O ATOM 0 H GLY A 14 -3.434 6.735 1.415 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.903 5.623 2.101 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.855 5.621 0.350 1.00 0.00 H new ATOM 163 N TYR A 15 -4.548 3.469 0.328 1.00 0.00 N ATOM 164 CA TYR A 15 -3.862 2.147 0.313 1.00 0.00 C ATOM 165 C TYR A 15 -3.013 1.907 -0.978 1.00 0.00 C ATOM 166 O TYR A 15 -3.035 2.689 -1.930 1.00 0.00 O ATOM 167 CB TYR A 15 -4.955 1.052 0.511 1.00 0.00 C ATOM 168 CG TYR A 15 -5.796 1.147 1.798 1.00 0.00 C ATOM 169 CD1 TYR A 15 -5.285 0.644 2.993 1.00 0.00 C ATOM 170 CD2 TYR A 15 -7.031 1.806 1.800 1.00 0.00 C ATOM 171 CE1 TYR A 15 -6.015 0.758 4.174 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.761 1.921 2.982 1.00 0.00 C ATOM 173 CZ TYR A 15 -7.254 1.391 4.167 1.00 0.00 C ATOM 174 OH TYR A 15 -7.960 1.513 5.331 1.00 0.00 O ATOM 0 H TYR A 15 -5.196 3.603 -0.448 1.00 0.00 H new ATOM 0 HA TYR A 15 -3.134 2.109 1.124 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.632 1.087 -0.343 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.469 0.077 0.492 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.318 0.163 3.004 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.419 2.226 0.884 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.619 0.355 5.095 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.719 2.420 2.979 1.00 0.00 H new ATOM 0 HH TYR A 15 -8.803 1.980 5.155 1.00 0.00 H new ATOM 184 N ALA A 16 -2.262 0.792 -1.030 1.00 0.00 N ATOM 185 CA ALA A 16 -1.451 0.417 -2.219 1.00 0.00 C ATOM 186 C ALA A 16 -1.225 -1.121 -2.335 1.00 0.00 C ATOM 187 O ALA A 16 -1.054 -1.828 -1.336 1.00 0.00 O ATOM 188 CB ALA A 16 -0.092 1.141 -2.136 1.00 0.00 C ATOM 0 H ALA A 16 -2.195 0.126 -0.260 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.001 0.720 -3.110 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.515 0.876 -3.002 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.254 2.219 -2.123 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.425 0.841 -1.225 1.00 0.00 H new ATOM 194 N VAL A 17 -1.142 -1.626 -3.575 1.00 0.00 N ATOM 195 CA VAL A 17 -0.620 -3.002 -3.854 1.00 0.00 C ATOM 196 C VAL A 17 0.946 -3.119 -3.687 1.00 0.00 C ATOM 197 O VAL A 17 1.425 -4.077 -3.078 1.00 0.00 O ATOM 198 CB VAL A 17 -1.168 -3.561 -5.208 1.00 0.00 C ATOM 199 CG1 VAL A 17 -2.689 -3.836 -5.190 1.00 0.00 C ATOM 200 CG2 VAL A 17 -0.827 -2.734 -6.465 1.00 0.00 C ATOM 0 H VAL A 17 -1.426 -1.114 -4.410 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.015 -3.659 -3.080 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.625 -4.503 -5.290 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.001 -4.222 -6.161 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.917 -4.571 -4.418 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.224 -2.910 -4.979 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.257 -3.214 -7.344 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.238 -1.730 -6.362 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.255 -2.673 -6.578 1.00 0.00 H new ATOM 210 N VAL A 18 1.732 -2.130 -4.163 1.00 0.00 N ATOM 211 CA VAL A 18 3.196 -2.026 -3.880 1.00 0.00 C ATOM 212 C VAL A 18 3.370 -1.136 -2.598 1.00 0.00 C ATOM 213 O VAL A 18 3.123 0.075 -2.621 1.00 0.00 O ATOM 214 CB VAL A 18 3.972 -1.473 -5.129 1.00 0.00 C ATOM 215 CG1 VAL A 18 5.476 -1.219 -4.858 1.00 0.00 C ATOM 216 CG2 VAL A 18 3.897 -2.401 -6.365 1.00 0.00 C ATOM 0 H VAL A 18 1.379 -1.378 -4.754 1.00 0.00 H new ATOM 0 HA VAL A 18 3.629 -3.007 -3.686 1.00 0.00 H new ATOM 0 HB VAL A 18 3.460 -0.532 -5.333 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.950 -0.838 -5.763 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.583 -0.487 -4.057 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.955 -2.152 -4.563 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.455 -1.956 -7.189 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.327 -3.371 -6.118 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.856 -2.530 -6.660 1.00 0.00 H new ATOM 226 N CYS A 19 3.801 -1.742 -1.484 1.00 0.00 N ATOM 227 CA CYS A 19 4.019 -1.025 -0.202 1.00 0.00 C ATOM 228 C CYS A 19 5.431 -0.349 -0.119 1.00 0.00 C ATOM 229 O CYS A 19 6.458 -1.026 -0.244 1.00 0.00 O ATOM 230 CB CYS A 19 3.811 -2.090 0.893 1.00 0.00 C ATOM 231 SG CYS A 19 2.173 -2.849 0.771 1.00 0.00 S ATOM 0 H CYS A 19 4.010 -2.739 -1.437 1.00 0.00 H new ATOM 0 HA CYS A 19 3.325 -0.192 -0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.578 -2.859 0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.930 -1.633 1.875 1.00 0.00 H new ATOM 236 N PHE A 20 5.494 0.978 0.103 1.00 0.00 N ATOM 237 CA PHE A 20 6.789 1.719 0.207 1.00 0.00 C ATOM 238 C PHE A 20 7.565 1.460 1.551 1.00 0.00 C ATOM 239 O PHE A 20 7.313 2.061 2.599 1.00 0.00 O ATOM 240 CB PHE A 20 6.599 3.215 -0.182 1.00 0.00 C ATOM 241 CG PHE A 20 5.796 4.154 0.745 1.00 0.00 C ATOM 242 CD1 PHE A 20 4.417 4.313 0.572 1.00 0.00 C ATOM 243 CD2 PHE A 20 6.448 4.897 1.736 1.00 0.00 C ATOM 244 CE1 PHE A 20 3.700 5.177 1.397 1.00 0.00 C ATOM 245 CE2 PHE A 20 5.728 5.758 2.562 1.00 0.00 C ATOM 246 CZ PHE A 20 4.353 5.896 2.393 1.00 0.00 C ATOM 0 H PHE A 20 4.670 1.568 0.215 1.00 0.00 H new ATOM 0 HA PHE A 20 7.473 1.303 -0.533 1.00 0.00 H new ATOM 0 HB2 PHE A 20 7.592 3.648 -0.302 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.121 3.238 -1.161 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.906 3.764 -0.205 1.00 0.00 H new ATOM 0 HD2 PHE A 20 7.517 4.802 1.861 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.634 5.289 1.263 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.236 6.318 3.333 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.794 6.561 3.035 1.00 0.00 H new ATOM 256 N TRP A 21 8.546 0.547 1.520 1.00 0.00 N ATOM 257 CA TRP A 21 9.345 0.143 2.715 1.00 0.00 C ATOM 258 C TRP A 21 10.430 1.185 3.138 1.00 0.00 C ATOM 259 O TRP A 21 11.627 0.939 3.257 1.00 0.00 O ATOM 260 CB TRP A 21 9.828 -1.328 2.533 1.00 0.00 C ATOM 261 CG TRP A 21 10.649 -1.701 1.280 1.00 0.00 C ATOM 262 CD1 TRP A 21 10.101 -2.061 0.027 1.00 0.00 C ATOM 263 CD2 TRP A 21 12.021 -1.829 1.131 1.00 0.00 C ATOM 264 NE1 TRP A 21 11.099 -2.387 -0.911 1.00 0.00 N ATOM 265 CE2 TRP A 21 12.280 -2.242 -0.202 1.00 0.00 C ATOM 266 CE3 TRP A 21 13.092 -1.650 2.046 1.00 0.00 C ATOM 267 CZ2 TRP A 21 13.608 -2.474 -0.629 1.00 0.00 C ATOM 268 CZ3 TRP A 21 14.395 -1.880 1.599 1.00 0.00 C ATOM 269 CH2 TRP A 21 14.649 -2.286 0.282 1.00 0.00 C ATOM 270 OXT TRP A 21 9.884 2.413 3.411 1.00 0.00 O ATOM 0 H TRP A 21 8.819 0.058 0.667 1.00 0.00 H new ATOM 0 HA TRP A 21 8.705 0.151 3.597 1.00 0.00 H new ATOM 0 HB2 TRP A 21 10.426 -1.587 3.406 1.00 0.00 H new ATOM 0 HB3 TRP A 21 8.946 -1.968 2.550 1.00 0.00 H new ATOM 0 HD1 TRP A 21 9.042 -2.083 -0.185 1.00 0.00 H new ATOM 0 HE1 TRP A 21 10.980 -2.665 -1.885 1.00 0.00 H new ATOM 0 HE3 TRP A 21 12.903 -1.343 3.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 13.813 -2.791 -1.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 15.222 -1.743 2.280 1.00 0.00 H new ATOM 0 HH2 TRP A 21 15.668 -2.456 -0.034 1.00 0.00 H new TER 281 TRP A 21