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+ 164:sc= 0.019 (180deg=8.85e-05) USER MOD Single : A 6 SER OG : rot -41:sc= 0.646 USER MOD Single : A 8 ASN : amide:sc= 0.217 K(o=0.22,f=-1) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.170 6.236 -2.957 1.00 0.00 N ATOM 2 CA CYS A 1 -4.532 6.785 -2.703 1.00 0.00 C ATOM 3 C CYS A 1 -5.784 5.843 -2.878 1.00 0.00 C ATOM 4 O CYS A 1 -6.907 6.326 -2.703 1.00 0.00 O ATOM 5 CB CYS A 1 -4.633 7.997 -3.671 1.00 0.00 C ATOM 6 SG CYS A 1 -3.729 9.444 -3.097 1.00 0.00 S ATOM 0 H3 CYS A 1 -2.495 7.019 -3.066 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.597 7.004 -1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.253 7.704 -4.650 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.682 8.261 -3.803 1.00 0.00 H new ATOM 11 N LEU A 2 -5.661 4.552 -3.237 1.00 0.00 N ATOM 12 CA LEU A 2 -6.839 3.684 -3.562 1.00 0.00 C ATOM 13 C LEU A 2 -7.483 2.924 -2.344 1.00 0.00 C ATOM 14 O LEU A 2 -6.935 2.883 -1.241 1.00 0.00 O ATOM 15 CB LEU A 2 -6.461 2.827 -4.822 1.00 0.00 C ATOM 16 CG LEU A 2 -6.058 1.336 -4.674 1.00 0.00 C ATOM 17 CD1 LEU A 2 -5.714 0.752 -6.047 1.00 0.00 C ATOM 18 CD2 LEU A 2 -4.861 1.124 -3.751 1.00 0.00 C ATOM 0 H LEU A 2 -4.763 4.074 -3.313 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.694 4.307 -3.823 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.312 2.863 -5.502 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.635 3.335 -5.319 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.916 0.831 -4.230 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.432 -0.295 -5.937 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.582 0.827 -6.702 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.883 1.308 -6.481 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.632 0.060 -3.691 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.998 1.660 -4.146 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.098 1.500 -2.756 1.00 0.00 H new ATOM 30 N GLY A 3 -8.647 2.290 -2.565 1.00 0.00 N ATOM 31 CA GLY A 3 -9.335 1.468 -1.516 1.00 0.00 C ATOM 32 C GLY A 3 -9.456 -0.052 -1.790 1.00 0.00 C ATOM 33 O GLY A 3 -10.544 -0.613 -1.675 1.00 0.00 O ATOM 0 H GLY A 3 -9.143 2.322 -3.456 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.802 1.602 -0.575 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.339 1.869 -1.374 1.00 0.00 H new ATOM 37 N ILE A 4 -8.342 -0.704 -2.148 1.00 0.00 N ATOM 38 CA ILE A 4 -8.285 -2.171 -2.451 1.00 0.00 C ATOM 39 C ILE A 4 -7.088 -2.838 -1.680 1.00 0.00 C ATOM 40 O ILE A 4 -7.293 -3.840 -0.993 1.00 0.00 O ATOM 41 CB ILE A 4 -8.273 -2.461 -4.004 1.00 0.00 C ATOM 42 CG1 ILE A 4 -9.504 -1.921 -4.797 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.171 -3.977 -4.306 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.291 -0.520 -5.390 1.00 0.00 C ATOM 0 H ILE A 4 -7.439 -0.239 -2.241 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.201 -2.636 -2.087 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.390 -1.918 -4.342 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.738 -2.615 -5.604 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.370 -1.898 -4.135 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.166 -4.134 -5.385 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.250 -4.372 -3.877 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.025 -4.493 -3.869 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.188 -0.212 -5.926 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.087 0.188 -4.587 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.446 -0.541 -6.078 1.00 0.00 H new ATOM 56 N GLY A 5 -5.843 -2.329 -1.821 1.00 0.00 N ATOM 57 CA GLY A 5 -4.656 -2.910 -1.122 1.00 0.00 C ATOM 58 C GLY A 5 -4.601 -2.821 0.428 1.00 0.00 C ATOM 59 O GLY A 5 -5.460 -2.221 1.072 1.00 0.00 O ATOM 0 H GLY A 5 -5.627 -1.522 -2.407 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.589 -3.962 -1.398 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.765 -2.420 -1.516 1.00 0.00 H new ATOM 63 N SER A 6 -3.567 -3.425 1.027 1.00 0.00 N ATOM 64 CA SER A 6 -3.425 -3.490 2.521 1.00 0.00 C ATOM 65 C SER A 6 -2.168 -2.749 3.111 1.00 0.00 C ATOM 66 O SER A 6 -1.467 -3.306 3.962 1.00 0.00 O ATOM 67 CB SER A 6 -3.505 -4.997 2.885 1.00 0.00 C ATOM 68 OG SER A 6 -3.396 -5.189 4.296 1.00 0.00 O ATOM 0 H SER A 6 -2.809 -3.880 0.518 1.00 0.00 H new ATOM 0 HA SER A 6 -4.229 -2.927 2.996 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.449 -5.411 2.530 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.708 -5.540 2.378 1.00 0.00 H new ATOM 0 HG SER A 6 -2.705 -4.594 4.655 1.00 0.00 H new ATOM 74 N CYS A 7 -1.895 -1.488 2.707 1.00 0.00 N ATOM 75 CA CYS A 7 -0.761 -0.676 3.253 1.00 0.00 C ATOM 76 C CYS A 7 -0.946 0.852 2.939 1.00 0.00 C ATOM 77 O CYS A 7 -1.937 1.429 3.390 1.00 0.00 O ATOM 78 CB CYS A 7 0.613 -1.312 2.896 1.00 0.00 C ATOM 79 SG CYS A 7 0.815 -1.546 1.121 1.00 0.00 S ATOM 0 H CYS A 7 -2.444 -0.999 2.000 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.773 -0.706 4.343 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.414 -0.675 3.270 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.708 -2.273 3.401 1.00 0.00 H new ATOM 84 N ASN A 8 -0.035 1.539 2.214 1.00 0.00 N ATOM 85 CA ASN A 8 -0.159 3.000 1.923 1.00 0.00 C ATOM 86 C ASN A 8 0.455 3.402 0.538 1.00 0.00 C ATOM 87 O ASN A 8 1.547 2.958 0.156 1.00 0.00 O ATOM 88 CB ASN A 8 0.436 3.804 3.117 1.00 0.00 C ATOM 89 CG ASN A 8 0.160 5.311 3.134 1.00 0.00 C ATOM 90 OD1 ASN A 8 1.064 6.135 3.099 1.00 0.00 O ATOM 91 ND2 ASN A 8 -1.077 5.737 3.191 1.00 0.00 N ATOM 0 H ASN A 8 0.800 1.110 1.815 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.215 3.252 1.827 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.050 3.376 4.042 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.516 3.655 3.124 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.271 6.738 3.205 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.846 5.068 3.221 1.00 0.00 H new ATOM 98 N ASP A 9 -0.277 4.289 -0.161 1.00 0.00 N ATOM 99 CA ASP A 9 0.158 4.914 -1.439 1.00 0.00 C ATOM 100 C ASP A 9 1.074 6.148 -1.200 1.00 0.00 C ATOM 101 O ASP A 9 2.254 6.095 -1.560 1.00 0.00 O ATOM 102 CB ASP A 9 -1.003 5.193 -2.453 1.00 0.00 C ATOM 103 CG ASP A 9 -2.324 5.855 -1.985 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.587 5.966 -0.787 1.00 0.00 O ATOM 0 H ASP A 9 -1.199 4.600 0.143 1.00 0.00 H new ATOM 0 HA ASP A 9 0.766 4.160 -1.939 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.593 5.821 -3.244 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.267 4.238 -2.908 1.00 0.00 H new ATOM 109 N PHE A 10 0.531 7.254 -0.650 1.00 0.00 N ATOM 110 CA PHE A 10 1.267 8.547 -0.523 1.00 0.00 C ATOM 111 C PHE A 10 0.891 9.311 0.791 1.00 0.00 C ATOM 112 O PHE A 10 0.091 10.248 0.777 1.00 0.00 O ATOM 113 CB PHE A 10 1.034 9.414 -1.804 1.00 0.00 C ATOM 114 CG PHE A 10 1.795 8.957 -3.062 1.00 0.00 C ATOM 115 CD1 PHE A 10 3.163 9.219 -3.190 1.00 0.00 C ATOM 116 CD2 PHE A 10 1.144 8.214 -4.052 1.00 0.00 C ATOM 117 CE1 PHE A 10 3.874 8.723 -4.280 1.00 0.00 C ATOM 118 CE2 PHE A 10 1.856 7.717 -5.141 1.00 0.00 C ATOM 119 CZ PHE A 10 3.222 7.968 -5.253 1.00 0.00 C ATOM 0 H PHE A 10 -0.420 7.285 -0.282 1.00 0.00 H new ATOM 0 HA PHE A 10 2.333 8.334 -0.445 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.033 9.420 -2.028 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.319 10.442 -1.582 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.670 9.808 -2.440 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.084 8.025 -3.972 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.931 8.924 -4.371 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.349 7.137 -5.898 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.776 7.577 -6.094 1.00 0.00 H new ATOM 129 N ALA A 11 1.509 8.922 1.924 1.00 0.00 N ATOM 130 CA ALA A 11 1.374 9.604 3.250 1.00 0.00 C ATOM 131 C ALA A 11 -0.073 9.958 3.754 1.00 0.00 C ATOM 132 O ALA A 11 -0.524 11.102 3.659 1.00 0.00 O ATOM 133 CB ALA A 11 2.347 10.807 3.257 1.00 0.00 C ATOM 0 H ALA A 11 2.129 8.113 1.956 1.00 0.00 H new ATOM 0 HA ALA A 11 1.645 8.867 4.006 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.274 11.328 4.212 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.367 10.451 3.115 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.086 11.491 2.449 1.00 0.00 H new ATOM 139 N GLY A 12 -0.814 8.964 4.271 1.00 0.00 N ATOM 140 CA GLY A 12 -2.231 9.179 4.711 1.00 0.00 C ATOM 141 C GLY A 12 -3.382 9.142 3.664 1.00 0.00 C ATOM 142 O GLY A 12 -4.535 9.008 4.070 1.00 0.00 O ATOM 0 H GLY A 12 -0.475 8.011 4.400 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.454 8.425 5.466 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.274 10.149 5.206 1.00 0.00 H new ATOM 146 N CYS A 13 -3.097 9.257 2.356 1.00 0.00 N ATOM 147 CA CYS A 13 -4.137 9.267 1.274 1.00 0.00 C ATOM 148 C CYS A 13 -5.114 8.029 1.192 1.00 0.00 C ATOM 149 O CYS A 13 -6.329 8.186 1.068 1.00 0.00 O ATOM 150 CB CYS A 13 -3.371 9.508 -0.053 1.00 0.00 C ATOM 151 SG CYS A 13 -4.483 10.057 -1.350 1.00 0.00 S ATOM 0 H CYS A 13 -2.144 9.346 2.003 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.847 10.061 1.507 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.593 10.255 0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.873 8.589 -0.361 1.00 0.00 H new ATOM 156 N GLY A 14 -4.563 6.812 1.261 1.00 0.00 N ATOM 157 CA GLY A 14 -5.329 5.539 1.269 1.00 0.00 C ATOM 158 C GLY A 14 -4.370 4.339 1.298 1.00 0.00 C ATOM 159 O GLY A 14 -3.467 4.268 2.136 1.00 0.00 O ATOM 0 H GLY A 14 -3.554 6.671 1.314 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.987 5.508 2.137 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.965 5.484 0.385 1.00 0.00 H new ATOM 163 N TYR A 15 -4.581 3.387 0.393 1.00 0.00 N ATOM 164 CA TYR A 15 -3.818 2.110 0.359 1.00 0.00 C ATOM 165 C TYR A 15 -3.000 1.919 -0.960 1.00 0.00 C ATOM 166 O TYR A 15 -3.033 2.745 -1.875 1.00 0.00 O ATOM 167 CB TYR A 15 -4.851 0.964 0.587 1.00 0.00 C ATOM 168 CG TYR A 15 -5.800 1.007 1.803 1.00 0.00 C ATOM 169 CD1 TYR A 15 -5.386 1.466 3.059 1.00 0.00 C ATOM 170 CD2 TYR A 15 -7.123 0.597 1.628 1.00 0.00 C ATOM 171 CE1 TYR A 15 -6.280 1.491 4.129 1.00 0.00 C ATOM 172 CE2 TYR A 15 -8.015 0.617 2.698 1.00 0.00 C ATOM 173 CZ TYR A 15 -7.592 1.061 3.946 1.00 0.00 C ATOM 174 OH TYR A 15 -8.475 1.090 4.990 1.00 0.00 O ATOM 0 H TYR A 15 -5.282 3.464 -0.344 1.00 0.00 H new ATOM 0 HA TYR A 15 -3.060 2.109 1.143 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.473 0.906 -0.307 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.291 0.031 0.647 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.369 1.802 3.200 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.457 0.262 0.657 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.956 1.843 5.097 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.034 0.288 2.558 1.00 0.00 H new ATOM 0 HH TYR A 15 -9.347 0.757 4.691 1.00 0.00 H new ATOM 184 N ALA A 16 -2.271 0.798 -1.084 1.00 0.00 N ATOM 185 CA ALA A 16 -1.531 0.441 -2.325 1.00 0.00 C ATOM 186 C ALA A 16 -1.222 -1.085 -2.411 1.00 0.00 C ATOM 187 O ALA A 16 -0.966 -1.751 -1.403 1.00 0.00 O ATOM 188 CB ALA A 16 -0.225 1.255 -2.399 1.00 0.00 C ATOM 0 H ALA A 16 -2.172 0.111 -0.336 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.169 0.686 -3.174 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.316 0.993 -3.308 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.460 2.319 -2.411 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.394 1.030 -1.531 1.00 0.00 H new ATOM 194 N VAL A 17 -1.169 -1.626 -3.639 1.00 0.00 N ATOM 195 CA VAL A 17 -0.588 -2.983 -3.896 1.00 0.00 C ATOM 196 C VAL A 17 0.984 -3.029 -3.732 1.00 0.00 C ATOM 197 O VAL A 17 1.507 -3.942 -3.092 1.00 0.00 O ATOM 198 CB VAL A 17 -1.115 -3.588 -5.238 1.00 0.00 C ATOM 199 CG1 VAL A 17 -2.623 -3.929 -5.212 1.00 0.00 C ATOM 200 CG2 VAL A 17 -0.812 -2.772 -6.511 1.00 0.00 C ATOM 0 H VAL A 17 -1.516 -1.158 -4.476 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.952 -3.644 -3.109 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.532 -4.506 -5.304 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.919 -4.344 -6.175 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.817 -4.660 -4.427 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.197 -3.024 -5.015 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.224 -3.286 -7.379 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.264 -1.784 -6.426 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.267 -2.668 -6.629 1.00 0.00 H new ATOM 210 N VAL A 18 1.721 -2.020 -4.243 1.00 0.00 N ATOM 211 CA VAL A 18 3.173 -1.814 -3.944 1.00 0.00 C ATOM 212 C VAL A 18 3.250 -0.866 -2.693 1.00 0.00 C ATOM 213 O VAL A 18 2.814 0.288 -2.747 1.00 0.00 O ATOM 214 CB VAL A 18 3.926 -1.246 -5.200 1.00 0.00 C ATOM 215 CG1 VAL A 18 5.413 -0.909 -4.931 1.00 0.00 C ATOM 216 CG2 VAL A 18 3.908 -2.198 -6.421 1.00 0.00 C ATOM 0 H VAL A 18 1.335 -1.319 -4.876 1.00 0.00 H new ATOM 0 HA VAL A 18 3.675 -2.754 -3.713 1.00 0.00 H new ATOM 0 HB VAL A 18 3.364 -0.338 -5.421 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.869 -0.522 -5.842 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.479 -0.157 -4.145 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.939 -1.810 -4.616 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.447 -1.738 -7.249 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.387 -3.140 -6.155 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.877 -2.387 -6.720 1.00 0.00 H new ATOM 226 N CYS A 19 3.778 -1.359 -1.563 1.00 0.00 N ATOM 227 CA CYS A 19 3.817 -0.589 -0.293 1.00 0.00 C ATOM 228 C CYS A 19 4.947 0.492 -0.203 1.00 0.00 C ATOM 229 O CYS A 19 6.126 0.176 -0.010 1.00 0.00 O ATOM 230 CB CYS A 19 3.900 -1.643 0.827 1.00 0.00 C ATOM 231 SG CYS A 19 2.430 -2.689 0.824 1.00 0.00 S ATOM 0 H CYS A 19 4.188 -2.291 -1.494 1.00 0.00 H new ATOM 0 HA CYS A 19 2.920 0.025 -0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.790 -2.257 0.691 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.999 -1.148 1.793 1.00 0.00 H new ATOM 236 N PHE A 20 4.570 1.775 -0.312 1.00 0.00 N ATOM 237 CA PHE A 20 5.529 2.912 -0.216 1.00 0.00 C ATOM 238 C PHE A 20 5.483 3.503 1.231 1.00 0.00 C ATOM 239 O PHE A 20 4.542 4.213 1.599 1.00 0.00 O ATOM 240 CB PHE A 20 5.244 4.019 -1.271 1.00 0.00 C ATOM 241 CG PHE A 20 5.052 3.600 -2.739 1.00 0.00 C ATOM 242 CD1 PHE A 20 6.155 3.366 -3.565 1.00 0.00 C ATOM 243 CD2 PHE A 20 3.762 3.443 -3.253 1.00 0.00 C ATOM 244 CE1 PHE A 20 5.967 2.979 -4.891 1.00 0.00 C ATOM 245 CE2 PHE A 20 3.576 3.055 -4.579 1.00 0.00 C ATOM 246 CZ PHE A 20 4.679 2.824 -5.396 1.00 0.00 C ATOM 0 H PHE A 20 3.604 2.063 -0.468 1.00 0.00 H new ATOM 0 HA PHE A 20 6.528 2.531 -0.429 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.346 4.552 -0.958 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.068 4.732 -1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 20 7.155 3.485 -3.175 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.905 3.623 -2.620 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.821 2.799 -5.527 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.577 2.934 -4.972 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.535 2.524 -6.424 1.00 0.00 H new ATOM 256 N TRP A 21 6.500 3.197 2.051 1.00 0.00 N ATOM 257 CA TRP A 21 6.637 3.687 3.469 1.00 0.00 C ATOM 258 C TRP A 21 5.484 3.389 4.489 1.00 0.00 C ATOM 259 O TRP A 21 5.681 2.846 5.573 1.00 0.00 O ATOM 260 CB TRP A 21 7.210 5.135 3.545 1.00 0.00 C ATOM 261 CG TRP A 21 6.319 6.300 3.080 1.00 0.00 C ATOM 262 CD1 TRP A 21 5.311 6.926 3.844 1.00 0.00 C ATOM 263 CD2 TRP A 21 6.308 6.944 1.852 1.00 0.00 C ATOM 264 NE1 TRP A 21 4.663 7.945 3.118 1.00 0.00 N ATOM 265 CE2 TRP A 21 5.293 7.932 1.886 1.00 0.00 C ATOM 266 CE3 TRP A 21 7.079 6.747 0.677 1.00 0.00 C ATOM 267 CZ2 TRP A 21 5.044 8.733 0.747 1.00 0.00 C ATOM 268 CZ3 TRP A 21 6.809 7.544 -0.438 1.00 0.00 C ATOM 269 CH2 TRP A 21 5.808 8.522 -0.403 1.00 0.00 C ATOM 270 OXT TRP A 21 4.252 3.816 4.074 1.00 0.00 O ATOM 0 H TRP A 21 7.271 2.595 1.762 1.00 0.00 H new ATOM 0 HA TRP A 21 7.391 3.008 3.867 1.00 0.00 H new ATOM 0 HB2 TRP A 21 7.493 5.326 4.580 1.00 0.00 H new ATOM 0 HB3 TRP A 21 8.126 5.161 2.954 1.00 0.00 H new ATOM 0 HD1 TRP A 21 5.066 6.657 4.861 1.00 0.00 H new ATOM 0 HE1 TRP A 21 3.905 8.552 3.429 1.00 0.00 H new ATOM 0 HE3 TRP A 21 7.857 5.998 0.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.277 9.494 0.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 7.382 7.403 -1.342 1.00 0.00 H new ATOM 0 HH2 TRP A 21 5.623 9.124 -1.281 1.00 0.00 H new TER 281 TRP A 21