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= 0.182 USER MOD Single : A 8 ASN : amide:sc= 0.488 K(o=0.49,f=-2) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.291 5.818 -3.075 1.00 0.00 N ATOM 2 CA CYS A 1 -4.632 6.397 -2.751 1.00 0.00 C ATOM 3 C CYS A 1 -5.920 5.528 -2.998 1.00 0.00 C ATOM 4 O CYS A 1 -7.029 6.041 -2.822 1.00 0.00 O ATOM 5 CB CYS A 1 -4.717 7.773 -3.450 1.00 0.00 C ATOM 6 SG CYS A 1 -5.803 8.803 -2.449 1.00 0.00 S ATOM 0 H3 CYS A 1 -2.550 6.514 -2.856 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.662 6.462 -1.663 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.728 8.224 -3.536 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.109 7.668 -4.462 1.00 0.00 H new ATOM 11 N LEU A 2 -5.833 4.239 -3.377 1.00 0.00 N ATOM 12 CA LEU A 2 -7.035 3.385 -3.641 1.00 0.00 C ATOM 13 C LEU A 2 -7.651 2.708 -2.361 1.00 0.00 C ATOM 14 O LEU A 2 -7.051 2.691 -1.283 1.00 0.00 O ATOM 15 CB LEU A 2 -6.706 2.450 -4.854 1.00 0.00 C ATOM 16 CG LEU A 2 -6.344 0.955 -4.631 1.00 0.00 C ATOM 17 CD1 LEU A 2 -6.097 0.281 -5.983 1.00 0.00 C ATOM 18 CD2 LEU A 2 -5.107 0.746 -3.759 1.00 0.00 C ATOM 0 H LEU A 2 -4.946 3.754 -3.511 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.881 4.007 -3.934 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.568 2.475 -5.521 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.874 2.904 -5.392 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.192 0.513 -4.107 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.843 -0.767 -5.826 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.998 0.349 -6.593 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.274 0.781 -6.494 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.916 -0.321 -3.648 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.246 1.221 -4.229 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.275 1.189 -2.777 1.00 0.00 H new ATOM 30 N GLY A 3 -8.851 2.116 -2.491 1.00 0.00 N ATOM 31 CA GLY A 3 -9.516 1.386 -1.363 1.00 0.00 C ATOM 32 C GLY A 3 -9.666 -0.147 -1.507 1.00 0.00 C ATOM 33 O GLY A 3 -10.749 -0.682 -1.275 1.00 0.00 O ATOM 0 H GLY A 3 -9.390 2.121 -3.357 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.953 1.587 -0.452 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.510 1.812 -1.224 1.00 0.00 H new ATOM 37 N ILE A 4 -8.584 -0.843 -1.882 1.00 0.00 N ATOM 38 CA ILE A 4 -8.565 -2.328 -2.076 1.00 0.00 C ATOM 39 C ILE A 4 -7.331 -2.957 -1.330 1.00 0.00 C ATOM 40 O ILE A 4 -7.511 -3.895 -0.551 1.00 0.00 O ATOM 41 CB ILE A 4 -8.650 -2.735 -3.601 1.00 0.00 C ATOM 42 CG1 ILE A 4 -9.903 -2.210 -4.371 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.619 -4.273 -3.783 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.676 -0.865 -5.080 1.00 0.00 C ATOM 0 H ILE A 4 -7.682 -0.402 -2.065 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.464 -2.747 -1.624 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.771 -2.253 -4.028 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.202 -2.954 -5.110 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.731 -2.106 -3.670 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.679 -4.515 -4.844 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.690 -4.669 -3.373 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.466 -4.718 -3.261 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.590 -0.565 -5.593 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.407 -0.107 -4.345 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.870 -0.968 -5.806 1.00 0.00 H new ATOM 56 N GLY A 5 -6.089 -2.493 -1.591 1.00 0.00 N ATOM 57 CA GLY A 5 -4.866 -3.057 -0.940 1.00 0.00 C ATOM 58 C GLY A 5 -4.697 -2.872 0.592 1.00 0.00 C ATOM 59 O GLY A 5 -5.463 -2.168 1.248 1.00 0.00 O ATOM 0 H GLY A 5 -5.898 -1.733 -2.244 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.840 -4.126 -1.151 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.996 -2.615 -1.426 1.00 0.00 H new ATOM 63 N SER A 6 -3.672 -3.517 1.164 1.00 0.00 N ATOM 64 CA SER A 6 -3.439 -3.510 2.644 1.00 0.00 C ATOM 65 C SER A 6 -2.128 -2.785 3.120 1.00 0.00 C ATOM 66 O SER A 6 -1.329 -3.373 3.857 1.00 0.00 O ATOM 67 CB SER A 6 -3.535 -4.993 3.099 1.00 0.00 C ATOM 68 OG SER A 6 -2.392 -5.752 2.693 1.00 0.00 O ATOM 0 H SER A 6 -2.982 -4.055 0.639 1.00 0.00 H new ATOM 0 HA SER A 6 -4.199 -2.897 3.128 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.631 -5.034 4.184 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.436 -5.443 2.682 1.00 0.00 H new ATOM 0 HG SER A 6 -1.578 -5.323 3.030 1.00 0.00 H new ATOM 74 N CYS A 7 -1.911 -1.511 2.729 1.00 0.00 N ATOM 75 CA CYS A 7 -0.742 -0.691 3.184 1.00 0.00 C ATOM 76 C CYS A 7 -0.960 0.829 2.847 1.00 0.00 C ATOM 77 O CYS A 7 -1.959 1.400 3.287 1.00 0.00 O ATOM 78 CB CYS A 7 0.622 -1.318 2.761 1.00 0.00 C ATOM 79 SG CYS A 7 0.735 -1.598 0.986 1.00 0.00 S ATOM 0 H CYS A 7 -2.532 -1.013 2.091 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.681 -0.715 4.272 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.433 -0.660 3.074 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.760 -2.264 3.284 1.00 0.00 H new ATOM 84 N ASN A 8 -0.060 1.512 2.110 1.00 0.00 N ATOM 85 CA ASN A 8 -0.202 2.958 1.772 1.00 0.00 C ATOM 86 C ASN A 8 0.420 3.290 0.374 1.00 0.00 C ATOM 87 O ASN A 8 1.493 2.793 0.006 1.00 0.00 O ATOM 88 CB ASN A 8 0.375 3.809 2.942 1.00 0.00 C ATOM 89 CG ASN A 8 0.126 5.321 2.901 1.00 0.00 C ATOM 90 OD1 ASN A 8 1.046 6.127 2.919 1.00 0.00 O ATOM 91 ND2 ASN A 8 -1.098 5.780 2.868 1.00 0.00 N ATOM 0 H ASN A 8 0.785 1.086 1.730 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.256 3.216 1.668 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.038 3.424 3.874 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.452 3.645 2.979 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.265 6.786 2.858 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.885 5.132 2.852 1.00 0.00 H new ATOM 98 N ASP A 9 -0.284 4.165 -0.364 1.00 0.00 N ATOM 99 CA ASP A 9 0.159 4.701 -1.681 1.00 0.00 C ATOM 100 C ASP A 9 1.142 5.889 -1.509 1.00 0.00 C ATOM 101 O ASP A 9 2.331 5.711 -1.793 1.00 0.00 O ATOM 102 CB ASP A 9 -1.023 4.974 -2.668 1.00 0.00 C ATOM 103 CG ASP A 9 -2.300 5.706 -2.174 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.391 6.116 -1.014 1.00 0.00 O ATOM 0 H ASP A 9 -1.189 4.530 -0.067 1.00 0.00 H new ATOM 0 HA ASP A 9 0.728 3.914 -2.175 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.622 5.551 -3.501 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.338 4.011 -3.070 1.00 0.00 H new ATOM 109 N PHE A 10 0.678 7.080 -1.067 1.00 0.00 N ATOM 110 CA PHE A 10 1.550 8.266 -0.898 1.00 0.00 C ATOM 111 C PHE A 10 1.111 9.139 0.326 1.00 0.00 C ATOM 112 O PHE A 10 0.375 10.119 0.189 1.00 0.00 O ATOM 113 CB PHE A 10 1.593 9.027 -2.255 1.00 0.00 C ATOM 114 CG PHE A 10 2.767 10.004 -2.352 1.00 0.00 C ATOM 115 CD1 PHE A 10 4.037 9.531 -2.694 1.00 0.00 C ATOM 116 CD2 PHE A 10 2.591 11.355 -2.042 1.00 0.00 C ATOM 117 CE1 PHE A 10 5.121 10.406 -2.737 1.00 0.00 C ATOM 118 CE2 PHE A 10 3.675 12.229 -2.086 1.00 0.00 C ATOM 119 CZ PHE A 10 4.939 11.755 -2.435 1.00 0.00 C ATOM 0 H PHE A 10 -0.298 7.246 -0.820 1.00 0.00 H new ATOM 0 HA PHE A 10 2.569 7.968 -0.650 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.659 8.305 -3.069 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.660 9.574 -2.389 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.179 8.486 -2.925 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.613 11.722 -1.768 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.101 10.039 -3.004 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.536 13.274 -1.850 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.778 12.434 -2.471 1.00 0.00 H new ATOM 129 N ALA A 11 1.609 8.777 1.522 1.00 0.00 N ATOM 130 CA ALA A 11 1.441 9.544 2.791 1.00 0.00 C ATOM 131 C ALA A 11 -0.011 9.982 3.202 1.00 0.00 C ATOM 132 O ALA A 11 -0.430 11.118 2.968 1.00 0.00 O ATOM 133 CB ALA A 11 2.470 10.698 2.780 1.00 0.00 C ATOM 0 H ALA A 11 2.154 7.924 1.647 1.00 0.00 H new ATOM 0 HA ALA A 11 1.640 8.846 3.604 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.374 11.280 3.696 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.477 10.287 2.716 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.285 11.342 1.920 1.00 0.00 H new ATOM 139 N GLY A 12 -0.787 9.071 3.815 1.00 0.00 N ATOM 140 CA GLY A 12 -2.190 9.383 4.244 1.00 0.00 C ATOM 141 C GLY A 12 -3.362 9.276 3.230 1.00 0.00 C ATOM 142 O GLY A 12 -4.502 9.140 3.670 1.00 0.00 O ATOM 0 H GLY A 12 -0.485 8.121 4.029 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.426 8.725 5.080 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.190 10.402 4.631 1.00 0.00 H new ATOM 146 N CYS A 13 -3.116 9.343 1.911 1.00 0.00 N ATOM 147 CA CYS A 13 -4.193 9.303 0.867 1.00 0.00 C ATOM 148 C CYS A 13 -5.124 8.029 0.822 1.00 0.00 C ATOM 149 O CYS A 13 -6.330 8.142 0.595 1.00 0.00 O ATOM 150 CB CYS A 13 -3.516 9.600 -0.497 1.00 0.00 C ATOM 151 SG CYS A 13 -4.693 10.274 -1.687 1.00 0.00 S ATOM 0 H CYS A 13 -2.176 9.426 1.524 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.923 10.065 1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.698 10.306 -0.352 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.079 8.684 -0.895 1.00 0.00 H new ATOM 156 N GLY A 14 -4.560 6.829 1.028 1.00 0.00 N ATOM 157 CA GLY A 14 -5.314 5.547 1.058 1.00 0.00 C ATOM 158 C GLY A 14 -4.362 4.342 1.079 1.00 0.00 C ATOM 159 O GLY A 14 -3.424 4.297 1.879 1.00 0.00 O ATOM 0 H GLY A 14 -3.559 6.710 1.181 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.957 5.521 1.938 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.965 5.484 0.186 1.00 0.00 H new ATOM 163 N TYR A 15 -4.622 3.347 0.231 1.00 0.00 N ATOM 164 CA TYR A 15 -3.878 2.058 0.238 1.00 0.00 C ATOM 165 C TYR A 15 -3.103 1.779 -1.093 1.00 0.00 C ATOM 166 O TYR A 15 -3.169 2.539 -2.062 1.00 0.00 O ATOM 167 CB TYR A 15 -4.909 0.936 0.565 1.00 0.00 C ATOM 168 CG TYR A 15 -5.830 1.058 1.797 1.00 0.00 C ATOM 169 CD1 TYR A 15 -5.384 1.584 3.015 1.00 0.00 C ATOM 170 CD2 TYR A 15 -7.155 0.634 1.680 1.00 0.00 C ATOM 171 CE1 TYR A 15 -6.249 1.663 4.105 1.00 0.00 C ATOM 172 CE2 TYR A 15 -8.019 0.708 2.771 1.00 0.00 C ATOM 173 CZ TYR A 15 -7.562 1.218 3.984 1.00 0.00 C ATOM 174 OH TYR A 15 -8.407 1.297 5.056 1.00 0.00 O ATOM 0 H TYR A 15 -5.349 3.397 -0.483 1.00 0.00 H new ATOM 0 HA TYR A 15 -3.095 2.096 0.996 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.552 0.824 -0.308 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.351 0.006 0.671 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.365 1.930 3.111 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.513 0.246 0.738 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.900 2.069 5.043 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.041 0.371 2.676 1.00 0.00 H new ATOM 0 HH TYR A 15 -9.287 0.946 4.805 1.00 0.00 H new ATOM 184 N ALA A 16 -2.376 0.649 -1.163 1.00 0.00 N ATOM 185 CA ALA A 16 -1.670 0.216 -2.398 1.00 0.00 C ATOM 186 C ALA A 16 -1.426 -1.323 -2.440 1.00 0.00 C ATOM 187 O ALA A 16 -1.145 -1.960 -1.421 1.00 0.00 O ATOM 188 CB ALA A 16 -0.334 0.980 -2.509 1.00 0.00 C ATOM 0 H ALA A 16 -2.258 0.011 -0.376 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.308 0.450 -3.250 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.190 0.668 -3.413 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.530 2.051 -2.555 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.284 0.761 -1.638 1.00 0.00 H new ATOM 194 N VAL A 17 -1.468 -1.915 -3.647 1.00 0.00 N ATOM 195 CA VAL A 17 -0.978 -3.310 -3.879 1.00 0.00 C ATOM 196 C VAL A 17 0.590 -3.456 -3.757 1.00 0.00 C ATOM 197 O VAL A 17 1.076 -4.349 -3.060 1.00 0.00 O ATOM 198 CB VAL A 17 -1.643 -3.858 -5.182 1.00 0.00 C ATOM 199 CG1 VAL A 17 -1.146 -3.233 -6.501 1.00 0.00 C ATOM 200 CG2 VAL A 17 -1.522 -5.387 -5.295 1.00 0.00 C ATOM 0 H VAL A 17 -1.833 -1.460 -4.484 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.300 -3.967 -3.071 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.684 -3.558 -5.063 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.674 -3.686 -7.340 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.336 -2.160 -6.490 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.076 -3.410 -6.607 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.998 -5.723 -6.216 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.469 -5.669 -5.307 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.013 -5.855 -4.442 1.00 0.00 H new ATOM 210 N VAL A 18 1.366 -2.543 -4.373 1.00 0.00 N ATOM 211 CA VAL A 18 2.839 -2.425 -4.154 1.00 0.00 C ATOM 212 C VAL A 18 3.057 -1.400 -2.984 1.00 0.00 C ATOM 213 O VAL A 18 2.779 -0.204 -3.121 1.00 0.00 O ATOM 214 CB VAL A 18 3.574 -2.019 -5.482 1.00 0.00 C ATOM 215 CG1 VAL A 18 5.091 -1.767 -5.296 1.00 0.00 C ATOM 216 CG2 VAL A 18 3.440 -3.067 -6.612 1.00 0.00 C ATOM 0 H VAL A 18 0.999 -1.862 -5.038 1.00 0.00 H new ATOM 0 HA VAL A 18 3.276 -3.382 -3.870 1.00 0.00 H new ATOM 0 HB VAL A 18 3.067 -1.096 -5.762 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.534 -1.491 -6.253 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.240 -0.959 -4.580 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.568 -2.674 -4.924 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.972 -2.718 -7.497 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.866 -4.014 -6.282 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.387 -3.208 -6.854 1.00 0.00 H new ATOM 226 N CYS A 19 3.556 -1.875 -1.833 1.00 0.00 N ATOM 227 CA CYS A 19 3.803 -1.023 -0.641 1.00 0.00 C ATOM 228 C CYS A 19 5.117 -0.176 -0.747 1.00 0.00 C ATOM 229 O CYS A 19 6.222 -0.727 -0.797 1.00 0.00 O ATOM 230 CB CYS A 19 3.801 -1.995 0.555 1.00 0.00 C ATOM 231 SG CYS A 19 2.231 -2.887 0.662 1.00 0.00 S ATOM 0 H CYS A 19 3.802 -2.855 -1.694 1.00 0.00 H new ATOM 0 HA CYS A 19 3.032 -0.260 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.621 -2.706 0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.973 -1.442 1.478 1.00 0.00 H new ATOM 236 N PHE A 20 5.000 1.163 -0.794 1.00 0.00 N ATOM 237 CA PHE A 20 6.177 2.072 -0.929 1.00 0.00 C ATOM 238 C PHE A 20 7.084 2.171 0.355 1.00 0.00 C ATOM 239 O PHE A 20 6.590 2.311 1.478 1.00 0.00 O ATOM 240 CB PHE A 20 5.701 3.442 -1.514 1.00 0.00 C ATOM 241 CG PHE A 20 5.228 4.584 -0.577 1.00 0.00 C ATOM 242 CD1 PHE A 20 4.341 4.352 0.481 1.00 0.00 C ATOM 243 CD2 PHE A 20 5.702 5.885 -0.791 1.00 0.00 C ATOM 244 CE1 PHE A 20 3.969 5.390 1.332 1.00 0.00 C ATOM 245 CE2 PHE A 20 5.323 6.925 0.054 1.00 0.00 C ATOM 246 CZ PHE A 20 4.466 6.674 1.122 1.00 0.00 C ATOM 0 H PHE A 20 4.106 1.650 -0.741 1.00 0.00 H new ATOM 0 HA PHE A 20 6.871 1.629 -1.643 1.00 0.00 H new ATOM 0 HB2 PHE A 20 6.522 3.838 -2.112 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.881 3.230 -2.200 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.942 3.361 0.639 1.00 0.00 H new ATOM 0 HD2 PHE A 20 6.367 6.083 -1.619 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.295 5.199 2.154 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.693 7.925 -0.119 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.186 7.476 1.789 1.00 0.00 H new ATOM 256 N TRP A 21 8.414 2.092 0.184 1.00 0.00 N ATOM 257 CA TRP A 21 9.387 2.149 1.314 1.00 0.00 C ATOM 258 C TRP A 21 10.705 2.890 0.936 1.00 0.00 C ATOM 259 O TRP A 21 11.161 2.993 -0.202 1.00 0.00 O ATOM 260 CB TRP A 21 9.608 0.725 1.903 1.00 0.00 C ATOM 261 CG TRP A 21 10.333 -0.314 1.027 1.00 0.00 C ATOM 262 CD1 TRP A 21 9.719 -1.184 0.099 1.00 0.00 C ATOM 263 CD2 TRP A 21 11.684 -0.612 0.978 1.00 0.00 C ATOM 264 NE1 TRP A 21 10.660 -2.018 -0.538 1.00 0.00 N ATOM 265 CE2 TRP A 21 11.870 -1.645 0.025 1.00 0.00 C ATOM 266 CE3 TRP A 21 12.794 -0.079 1.685 1.00 0.00 C ATOM 267 CZ2 TRP A 21 13.165 -2.151 -0.230 1.00 0.00 C ATOM 268 CZ3 TRP A 21 14.064 -0.594 1.416 1.00 0.00 C ATOM 269 CH2 TRP A 21 14.246 -1.614 0.473 1.00 0.00 C ATOM 270 OXT TRP A 21 11.334 3.420 2.023 1.00 0.00 O ATOM 0 H TRP A 21 8.854 1.987 -0.730 1.00 0.00 H new ATOM 0 HA TRP A 21 8.958 2.759 2.109 1.00 0.00 H new ATOM 0 HB2 TRP A 21 10.170 0.831 2.831 1.00 0.00 H new ATOM 0 HB3 TRP A 21 8.632 0.317 2.167 1.00 0.00 H new ATOM 0 HD1 TRP A 21 8.657 -1.207 -0.098 1.00 0.00 H new ATOM 0 HE1 TRP A 21 10.490 -2.730 -1.248 1.00 0.00 H new ATOM 0 HE3 TRP A 21 12.659 0.706 2.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 13.316 -2.938 -0.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 14.920 -0.199 1.944 1.00 0.00 H new ATOM 0 HH2 TRP A 21 15.240 -1.992 0.286 1.00 0.00 H new TER 281 TRP A 21