USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 139 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 Single : A 5 SER OG : rot 180:sc= 0.0473 USER MOD Single : A 10 HIS : no HE2:sc= 0.602 K(o=0.6,f=-6.1!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -172:sc= -0.641 (180deg=-0.964) USER MOD ----------------------------------------------------------------- ATOM 34 N CYS A 3 6.367 4.432 -1.872 1.00 0.00 N ATOM 35 CA CYS A 3 5.680 3.576 -2.834 1.00 0.00 C ATOM 36 C CYS A 3 6.615 3.169 -3.966 1.00 0.00 C ATOM 37 O CYS A 3 6.175 2.633 -4.983 1.00 0.00 O ATOM 38 CB CYS A 3 4.463 4.296 -3.414 1.00 0.00 C ATOM 39 SG CYS A 3 3.206 4.476 -2.126 1.00 0.00 S ATOM 0 HA CYS A 3 5.353 2.679 -2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.753 5.275 -3.795 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.060 3.733 -4.256 1.00 0.00 H new ATOM 44 N ALA A 4 7.906 3.424 -3.785 1.00 0.00 N ATOM 45 CA ALA A 4 8.888 3.075 -4.805 1.00 0.00 C ATOM 46 C ALA A 4 8.866 1.573 -5.065 1.00 0.00 C ATOM 47 O ALA A 4 8.971 1.130 -6.207 1.00 0.00 O ATOM 48 CB ALA A 4 10.288 3.489 -4.348 1.00 0.00 C ATOM 0 H ALA A 4 8.294 3.866 -2.952 1.00 0.00 H new ATOM 0 HA ALA A 4 8.635 3.603 -5.725 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.015 3.224 -5.116 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.313 4.566 -4.181 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.536 2.972 -3.421 1.00 0.00 H new ATOM 54 N SER A 5 8.721 0.796 -3.997 1.00 0.00 N ATOM 55 CA SER A 5 8.683 -0.654 -4.124 1.00 0.00 C ATOM 56 C SER A 5 7.243 -1.156 -4.077 1.00 0.00 C ATOM 57 O SER A 5 6.504 -0.862 -3.137 1.00 0.00 O ATOM 58 CB SER A 5 9.488 -1.299 -2.995 1.00 0.00 C ATOM 59 OG SER A 5 9.338 -2.712 -3.056 1.00 0.00 O ATOM 0 H SER A 5 8.629 1.143 -3.042 1.00 0.00 H new ATOM 0 HA SER A 5 9.121 -0.929 -5.083 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.540 -1.030 -3.084 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.144 -0.927 -2.030 1.00 0.00 H new ATOM 0 HG SER A 5 9.854 -3.127 -2.334 1.00 0.00 H new ATOM 65 N LEU A 6 6.854 -1.910 -5.101 1.00 0.00 N ATOM 66 CA LEU A 6 5.499 -2.453 -5.177 1.00 0.00 C ATOM 67 C LEU A 6 5.156 -3.218 -3.906 1.00 0.00 C ATOM 68 O LEU A 6 3.993 -3.527 -3.648 1.00 0.00 O ATOM 69 CB LEU A 6 5.377 -3.389 -6.382 1.00 0.00 C ATOM 70 CG LEU A 6 6.416 -4.513 -6.273 1.00 0.00 C ATOM 71 CD1 LEU A 6 5.753 -5.795 -5.758 1.00 0.00 C ATOM 72 CD2 LEU A 6 7.020 -4.779 -7.655 1.00 0.00 C ATOM 0 H LEU A 6 7.454 -2.159 -5.887 1.00 0.00 H new ATOM 0 HA LEU A 6 4.803 -1.622 -5.288 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.373 -3.812 -6.426 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.528 -2.830 -7.305 1.00 0.00 H new ATOM 0 HG LEU A 6 7.198 -4.209 -5.577 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.499 -6.586 -5.684 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.321 -5.611 -4.774 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.967 -6.101 -6.448 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.759 -5.577 -7.582 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.231 -5.077 -8.346 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.501 -3.872 -8.023 1.00 0.00 H new ATOM 84 N ARG A 7 6.174 -3.528 -3.118 1.00 0.00 N ATOM 85 CA ARG A 7 5.974 -4.265 -1.879 1.00 0.00 C ATOM 86 C ARG A 7 5.052 -3.486 -0.949 1.00 0.00 C ATOM 87 O ARG A 7 4.222 -4.064 -0.249 1.00 0.00 O ATOM 88 CB ARG A 7 7.317 -4.501 -1.190 1.00 0.00 C ATOM 89 CG ARG A 7 7.115 -5.402 0.029 1.00 0.00 C ATOM 90 CD ARG A 7 8.466 -5.667 0.696 1.00 0.00 C ATOM 91 NE ARG A 7 8.999 -4.434 1.263 1.00 0.00 N ATOM 92 CZ ARG A 7 10.227 -4.385 1.770 1.00 0.00 C ATOM 93 NH1 ARG A 7 10.979 -5.451 1.767 1.00 0.00 N ATOM 94 NH2 ARG A 7 10.678 -3.268 2.273 1.00 0.00 N ATOM 0 H ARG A 7 7.144 -3.282 -3.313 1.00 0.00 H new ATOM 0 HA ARG A 7 5.516 -5.226 -2.113 1.00 0.00 H new ATOM 0 HB2 ARG A 7 8.018 -4.964 -1.885 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.753 -3.550 -0.884 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.435 -4.928 0.736 1.00 0.00 H new ATOM 0 HG3 ARG A 7 6.656 -6.343 -0.273 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.352 -6.416 1.479 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.167 -6.073 -0.034 1.00 0.00 H new ATOM 0 HE ARG A 7 8.420 -3.595 1.271 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.625 -6.324 1.375 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.921 -5.412 2.156 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.089 -2.436 2.276 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.620 -3.228 2.663 1.00 0.00 H new ATOM 108 N ALA A 8 5.212 -2.168 -0.938 1.00 0.00 N ATOM 109 CA ALA A 8 4.390 -1.323 -0.080 1.00 0.00 C ATOM 110 C ALA A 8 2.911 -1.472 -0.424 1.00 0.00 C ATOM 111 O ALA A 8 2.062 -1.616 0.455 1.00 0.00 O ATOM 112 CB ALA A 8 4.805 0.140 -0.261 1.00 0.00 C ATOM 0 H ALA A 8 5.895 -1.666 -1.506 1.00 0.00 H new ATOM 0 HA ALA A 8 4.539 -1.632 0.955 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.192 0.774 0.379 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.854 0.257 0.010 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.665 0.432 -1.302 1.00 0.00 H new ATOM 118 N ARG A 9 2.604 -1.455 -1.705 1.00 0.00 N ATOM 119 CA ARG A 9 1.221 -1.589 -2.136 1.00 0.00 C ATOM 120 C ARG A 9 0.662 -2.930 -1.685 1.00 0.00 C ATOM 121 O ARG A 9 -0.491 -3.030 -1.268 1.00 0.00 O ATOM 122 CB ARG A 9 1.136 -1.467 -3.655 1.00 0.00 C ATOM 123 CG ARG A 9 1.469 -0.029 -4.056 1.00 0.00 C ATOM 124 CD ARG A 9 1.449 0.100 -5.577 1.00 0.00 C ATOM 125 NE ARG A 9 0.105 -0.143 -6.086 1.00 0.00 N ATOM 126 CZ ARG A 9 -0.814 0.817 -6.081 1.00 0.00 C ATOM 127 NH1 ARG A 9 -0.520 1.997 -5.608 1.00 0.00 N ATOM 128 NH2 ARG A 9 -2.008 0.582 -6.552 1.00 0.00 N ATOM 0 H ARG A 9 3.282 -1.351 -2.460 1.00 0.00 H new ATOM 0 HA ARG A 9 0.629 -0.793 -1.684 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.831 -2.161 -4.128 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.136 -1.732 -3.999 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.748 0.658 -3.614 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.450 0.248 -3.671 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.782 1.096 -5.869 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.147 -0.611 -6.019 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.134 -1.065 -6.452 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.414 2.182 -5.243 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.224 2.735 -5.604 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.237 -0.339 -6.925 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.712 1.320 -6.547 1.00 0.00 H new ATOM 142 N HIS A 10 1.494 -3.957 -1.767 1.00 0.00 N ATOM 143 CA HIS A 10 1.088 -5.292 -1.359 1.00 0.00 C ATOM 144 C HIS A 10 0.746 -5.351 0.125 1.00 0.00 C ATOM 145 O HIS A 10 -0.229 -5.997 0.512 1.00 0.00 O ATOM 146 CB HIS A 10 2.216 -6.277 -1.644 1.00 0.00 C ATOM 147 CG HIS A 10 2.224 -6.629 -3.108 1.00 0.00 C ATOM 148 ND1 HIS A 10 2.713 -5.767 -4.076 1.00 0.00 N ATOM 149 CD2 HIS A 10 1.794 -7.745 -3.785 1.00 0.00 C ATOM 150 CE1 HIS A 10 2.565 -6.370 -5.269 1.00 0.00 C ATOM 151 NE2 HIS A 10 2.009 -7.577 -5.151 1.00 0.00 N ATOM 0 H HIS A 10 2.452 -3.892 -2.111 1.00 0.00 H new ATOM 0 HA HIS A 10 0.196 -5.554 -1.927 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.173 -5.841 -1.360 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.086 -7.178 -1.044 1.00 0.00 H new ATOM 0 HD1 HIS A 10 3.113 -4.843 -3.913 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.356 -8.620 -3.327 1.00 0.00 H new ATOM 0 HE1 HIS A 10 2.861 -5.930 -6.210 1.00 0.00 H new ATOM 160 N THR A 11 1.561 -4.699 0.954 1.00 0.00 N ATOM 161 CA THR A 11 1.337 -4.722 2.399 1.00 0.00 C ATOM 162 C THR A 11 1.038 -3.338 2.966 1.00 0.00 C ATOM 163 O THR A 11 0.014 -3.143 3.620 1.00 0.00 O ATOM 164 CB THR A 11 2.573 -5.283 3.104 1.00 0.00 C ATOM 165 OG1 THR A 11 2.934 -6.523 2.514 1.00 0.00 O ATOM 166 CG2 THR A 11 2.268 -5.496 4.590 1.00 0.00 C ATOM 0 H THR A 11 2.371 -4.156 0.656 1.00 0.00 H new ATOM 0 HA THR A 11 0.467 -5.354 2.576 1.00 0.00 H new ATOM 0 HB THR A 11 3.397 -4.577 3.002 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.727 -6.881 2.965 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.151 -5.896 5.089 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.994 -4.544 5.045 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.442 -6.200 4.695 1.00 0.00 H new ATOM 174 N ILE A 12 1.945 -2.393 2.748 1.00 0.00 N ATOM 175 CA ILE A 12 1.757 -1.052 3.293 1.00 0.00 C ATOM 176 C ILE A 12 0.455 -0.444 2.755 1.00 0.00 C ATOM 177 O ILE A 12 0.356 -0.169 1.559 1.00 0.00 O ATOM 178 CB ILE A 12 2.945 -0.165 2.873 1.00 0.00 C ATOM 179 CG1 ILE A 12 4.263 -0.779 3.369 1.00 0.00 C ATOM 180 CG2 ILE A 12 2.792 1.249 3.431 1.00 0.00 C ATOM 181 CD1 ILE A 12 4.498 -0.489 4.861 1.00 0.00 C ATOM 0 H ILE A 12 2.801 -2.524 2.209 1.00 0.00 H new ATOM 0 HA ILE A 12 1.701 -1.110 4.380 1.00 0.00 H new ATOM 0 HB ILE A 12 2.960 -0.109 1.785 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.247 -1.857 3.206 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.093 -0.380 2.785 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.642 1.856 3.121 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.872 1.693 3.051 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.753 1.208 4.520 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.440 -0.939 5.175 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.540 0.589 5.020 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.681 -0.911 5.447 1.00 0.00 H new ATOM 193 N PRO A 13 -0.545 -0.216 3.590 1.00 0.00 N ATOM 194 CA PRO A 13 -1.832 0.376 3.130 1.00 0.00 C ATOM 195 C PRO A 13 -1.725 1.882 2.940 1.00 0.00 C ATOM 196 O PRO A 13 -2.540 2.487 2.255 1.00 0.00 O ATOM 197 CB PRO A 13 -2.809 0.014 4.248 1.00 0.00 C ATOM 198 CG PRO A 13 -1.976 -0.047 5.484 1.00 0.00 C ATOM 199 CD PRO A 13 -0.574 -0.483 5.048 1.00 0.00 C ATOM 0 HA PRO A 13 -2.146 -0.002 2.157 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.598 0.761 4.340 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.296 -0.941 4.053 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.943 0.925 5.977 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.396 -0.754 6.200 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.199 0.080 5.571 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.400 -1.537 5.263 1.00 0.00 H new ATOM 207 N GLN A 14 -0.704 2.473 3.543 1.00 0.00 N ATOM 208 CA GLN A 14 -0.482 3.911 3.435 1.00 0.00 C ATOM 209 C GLN A 14 -0.281 4.316 1.980 1.00 0.00 C ATOM 210 O GLN A 14 -0.714 5.394 1.548 1.00 0.00 O ATOM 211 CB GLN A 14 0.739 4.314 4.262 1.00 0.00 C ATOM 212 CG GLN A 14 0.985 5.811 4.102 1.00 0.00 C ATOM 213 CD GLN A 14 1.986 6.291 5.146 1.00 0.00 C ATOM 214 OE1 GLN A 14 1.626 7.037 6.057 1.00 0.00 O ATOM 215 NE2 GLN A 14 3.229 5.899 5.074 1.00 0.00 N ATOM 0 H GLN A 14 -0.015 1.981 4.112 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.362 4.427 3.819 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.578 4.071 5.312 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.615 3.753 3.936 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.363 6.021 3.101 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.047 6.355 4.209 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.526 5.281 4.319 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.903 6.211 5.773 1.00 0.00 H new ATOM 224 N CYS A 15 0.380 3.447 1.229 1.00 0.00 N ATOM 225 CA CYS A 15 0.649 3.707 -0.175 1.00 0.00 C ATOM 226 C CYS A 15 -0.643 4.044 -0.903 1.00 0.00 C ATOM 227 O CYS A 15 -0.629 4.748 -1.912 1.00 0.00 O ATOM 228 CB CYS A 15 1.306 2.483 -0.821 1.00 0.00 C ATOM 229 SG CYS A 15 1.947 2.929 -2.458 1.00 0.00 S ATOM 0 H CYS A 15 0.740 2.556 1.570 1.00 0.00 H new ATOM 0 HA CYS A 15 1.329 4.556 -0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.116 2.117 -0.190 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.581 1.674 -0.911 1.00 0.00 H new ATOM 234 N ARG A 16 -1.759 3.528 -0.397 1.00 0.00 N ATOM 235 CA ARG A 16 -3.043 3.779 -1.028 1.00 0.00 C ATOM 236 C ARG A 16 -3.304 5.282 -1.125 1.00 0.00 C ATOM 237 O ARG A 16 -3.771 5.779 -2.151 1.00 0.00 O ATOM 238 CB ARG A 16 -4.163 3.109 -0.222 1.00 0.00 C ATOM 239 CG ARG A 16 -4.545 3.977 0.986 1.00 0.00 C ATOM 240 CD ARG A 16 -5.390 3.160 1.969 1.00 0.00 C ATOM 241 NE ARG A 16 -6.669 2.811 1.367 1.00 0.00 N ATOM 242 CZ ARG A 16 -7.511 1.987 1.982 1.00 0.00 C ATOM 243 NH1 ARG A 16 -7.197 1.480 3.142 1.00 0.00 N ATOM 244 NH2 ARG A 16 -8.651 1.684 1.425 1.00 0.00 N ATOM 0 H ARG A 16 -1.798 2.942 0.437 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.024 3.360 -2.034 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.035 2.955 -0.858 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.838 2.125 0.117 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.645 4.341 1.482 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.103 4.853 0.654 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.855 2.254 2.253 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.554 3.733 2.882 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.922 3.204 0.461 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.305 1.716 3.577 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.843 0.848 3.614 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.896 2.080 0.517 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.297 1.052 1.897 1.00 0.00 H new ATOM 258 N LYS A 17 -2.982 6.001 -0.056 1.00 0.00 N ATOM 259 CA LYS A 17 -3.167 7.446 -0.029 1.00 0.00 C ATOM 260 C LYS A 17 -2.183 8.111 -0.976 1.00 0.00 C ATOM 261 O LYS A 17 -2.515 9.073 -1.668 1.00 0.00 O ATOM 262 CB LYS A 17 -2.965 7.975 1.392 1.00 0.00 C ATOM 263 CG LYS A 17 -4.132 7.507 2.273 1.00 0.00 C ATOM 264 CD LYS A 17 -4.088 8.199 3.642 1.00 0.00 C ATOM 265 CE LYS A 17 -2.936 7.650 4.494 1.00 0.00 C ATOM 266 NZ LYS A 17 -3.094 6.177 4.666 1.00 0.00 N ATOM 0 H LYS A 17 -2.593 5.608 0.801 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.182 7.679 -0.350 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.020 7.614 1.797 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.913 9.064 1.384 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.078 7.727 1.779 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.085 6.426 2.404 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.966 9.274 3.507 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.034 8.048 4.161 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.981 7.869 4.016 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.925 8.140 5.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.393 5.830 5.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.052 5.969 5.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.948 5.703 3.752 1.00 0.00 H new ATOM 280 N PHE A 18 -0.968 7.578 -1.000 1.00 0.00 N ATOM 281 CA PHE A 18 0.070 8.112 -1.869 1.00 0.00 C ATOM 282 C PHE A 18 -0.367 8.047 -3.328 1.00 0.00 C ATOM 283 O PHE A 18 -0.228 9.019 -4.069 1.00 0.00 O ATOM 284 CB PHE A 18 1.366 7.332 -1.676 1.00 0.00 C ATOM 285 CG PHE A 18 2.386 7.868 -2.635 1.00 0.00 C ATOM 286 CD1 PHE A 18 2.707 7.144 -3.783 1.00 0.00 C ATOM 287 CD2 PHE A 18 2.992 9.100 -2.384 1.00 0.00 C ATOM 288 CE1 PHE A 18 3.643 7.655 -4.687 1.00 0.00 C ATOM 289 CE2 PHE A 18 3.928 9.612 -3.283 1.00 0.00 C ATOM 290 CZ PHE A 18 4.253 8.890 -4.435 1.00 0.00 C ATOM 0 H PHE A 18 -0.679 6.782 -0.431 1.00 0.00 H new ATOM 0 HA PHE A 18 0.240 9.156 -1.605 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.720 7.432 -0.650 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.200 6.269 -1.853 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.234 6.192 -3.973 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.737 9.657 -1.494 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.895 7.099 -5.578 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.400 10.564 -3.089 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.976 9.286 -5.132 1.00 0.00 H new ATOM 300 N GLY A 19 -0.902 6.899 -3.738 1.00 0.00 N ATOM 301 CA GLY A 19 -1.358 6.729 -5.112 1.00 0.00 C ATOM 302 C GLY A 19 -2.853 7.001 -5.216 1.00 0.00 C ATOM 303 O GLY A 19 -3.401 7.810 -4.468 1.00 0.00 O ATOM 0 H GLY A 19 -1.029 6.080 -3.143 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.813 7.407 -5.769 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.143 5.715 -5.450 1.00 0.00 H new