USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=3 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 USER MOD Single : A 10 HIS : no HD1:sc= -0.157 X(o=-0.16,f=0) USER MOD Single : A 11 THR OG1 : rot -140:sc= -2.22! USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 161:sc= -0.0293 (180deg=-0.477) USER MOD ----------------------------------------------------------------- ATOM 34 N CYS A 3 6.382 5.257 0.122 1.00 0.00 N ATOM 35 CA CYS A 3 6.097 4.423 -1.040 1.00 0.00 C ATOM 36 C CYS A 3 7.390 3.982 -1.719 1.00 0.00 C ATOM 37 O CYS A 3 8.377 4.718 -1.735 1.00 0.00 O ATOM 38 CB CYS A 3 5.233 5.197 -2.037 1.00 0.00 C ATOM 39 SG CYS A 3 3.578 5.424 -1.340 1.00 0.00 S ATOM 0 HA CYS A 3 5.560 3.537 -0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.685 6.165 -2.254 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.172 4.655 -2.981 1.00 0.00 H new ATOM 44 N ALA A 4 7.377 2.775 -2.275 1.00 0.00 N ATOM 45 CA ALA A 4 8.553 2.242 -2.950 1.00 0.00 C ATOM 46 C ALA A 4 8.160 1.526 -4.237 1.00 0.00 C ATOM 47 O ALA A 4 8.512 1.958 -5.334 1.00 0.00 O ATOM 48 CB ALA A 4 9.282 1.264 -2.027 1.00 0.00 C ATOM 0 H ALA A 4 6.570 2.151 -2.271 1.00 0.00 H new ATOM 0 HA ALA A 4 9.212 3.074 -3.199 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.160 0.869 -2.537 1.00 0.00 H new ATOM 0 HB2 ALA A 4 9.592 1.782 -1.120 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.614 0.443 -1.766 1.00 0.00 H new ATOM 54 N SER A 5 7.435 0.423 -4.090 1.00 0.00 N ATOM 55 CA SER A 5 7.006 -0.359 -5.243 1.00 0.00 C ATOM 56 C SER A 5 5.814 -1.239 -4.882 1.00 0.00 C ATOM 57 O SER A 5 5.298 -1.181 -3.761 1.00 0.00 O ATOM 58 CB SER A 5 8.157 -1.232 -5.743 1.00 0.00 C ATOM 59 OG SER A 5 8.411 -2.262 -4.795 1.00 0.00 O ATOM 0 H SER A 5 7.133 0.052 -3.189 1.00 0.00 H new ATOM 0 HA SER A 5 6.707 0.330 -6.033 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.906 -1.666 -6.711 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.052 -0.627 -5.888 1.00 0.00 H new ATOM 0 HG SER A 5 9.147 -2.825 -5.113 1.00 0.00 H new ATOM 65 N LEU A 6 5.376 -2.048 -5.843 1.00 0.00 N ATOM 66 CA LEU A 6 4.245 -2.940 -5.626 1.00 0.00 C ATOM 67 C LEU A 6 4.295 -3.529 -4.222 1.00 0.00 C ATOM 68 O LEU A 6 3.260 -3.800 -3.614 1.00 0.00 O ATOM 69 CB LEU A 6 4.267 -4.071 -6.657 1.00 0.00 C ATOM 70 CG LEU A 6 5.662 -4.685 -6.713 1.00 0.00 C ATOM 71 CD1 LEU A 6 5.552 -6.201 -6.581 1.00 0.00 C ATOM 72 CD2 LEU A 6 6.318 -4.338 -8.052 1.00 0.00 C ATOM 0 H LEU A 6 5.786 -2.103 -6.775 1.00 0.00 H new ATOM 0 HA LEU A 6 3.325 -2.367 -5.737 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.534 -4.833 -6.392 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.988 -3.688 -7.638 1.00 0.00 H new ATOM 0 HG LEU A 6 6.268 -4.290 -5.898 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.548 -6.643 -6.621 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.082 -6.450 -5.630 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.948 -6.594 -7.398 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.315 -4.776 -8.093 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.713 -4.735 -8.867 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.393 -3.255 -8.150 1.00 0.00 H new ATOM 84 N ARG A 7 5.506 -3.719 -3.709 1.00 0.00 N ATOM 85 CA ARG A 7 5.672 -4.275 -2.375 1.00 0.00 C ATOM 86 C ARG A 7 5.036 -3.347 -1.346 1.00 0.00 C ATOM 87 O ARG A 7 4.330 -3.799 -0.444 1.00 0.00 O ATOM 88 CB ARG A 7 7.160 -4.442 -2.055 1.00 0.00 C ATOM 89 CG ARG A 7 7.336 -5.303 -0.801 1.00 0.00 C ATOM 90 CD ARG A 7 7.343 -6.788 -1.187 1.00 0.00 C ATOM 91 NE ARG A 7 7.463 -7.620 0.005 1.00 0.00 N ATOM 92 CZ ARG A 7 6.387 -8.004 0.687 1.00 0.00 C ATOM 93 NH1 ARG A 7 5.197 -7.631 0.299 1.00 0.00 N ATOM 94 NH2 ARG A 7 6.521 -8.756 1.745 1.00 0.00 N ATOM 0 H ARG A 7 6.377 -3.498 -4.192 1.00 0.00 H new ATOM 0 HA ARG A 7 5.185 -5.250 -2.338 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.671 -4.906 -2.899 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.619 -3.465 -1.902 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.268 -5.044 -0.299 1.00 0.00 H new ATOM 0 HG3 ARG A 7 6.528 -5.105 -0.096 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.426 -7.036 -1.721 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.172 -6.991 -1.865 1.00 0.00 H new ATOM 0 HE ARG A 7 8.388 -7.912 0.321 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.091 -7.044 -0.528 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.374 -7.927 0.823 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.450 -9.049 2.048 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.697 -9.051 2.269 1.00 0.00 H new ATOM 108 N ALA A 8 5.290 -2.046 -1.495 1.00 0.00 N ATOM 109 CA ALA A 8 4.734 -1.053 -0.583 1.00 0.00 C ATOM 110 C ALA A 8 3.212 -1.059 -0.654 1.00 0.00 C ATOM 111 O ALA A 8 2.523 -1.019 0.357 1.00 0.00 O ATOM 112 CB ALA A 8 5.251 0.338 -0.955 1.00 0.00 C ATOM 0 H ALA A 8 5.875 -1.659 -2.236 1.00 0.00 H new ATOM 0 HA ALA A 8 5.044 -1.302 0.432 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.833 1.077 -0.271 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.339 0.353 -0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.950 0.577 -1.975 1.00 0.00 H new ATOM 118 N ARG A 9 2.686 -1.128 -1.857 1.00 0.00 N ATOM 119 CA ARG A 9 1.238 -1.128 -2.022 1.00 0.00 C ATOM 120 C ARG A 9 0.618 -2.311 -1.286 1.00 0.00 C ATOM 121 O ARG A 9 -0.450 -2.186 -0.685 1.00 0.00 O ATOM 122 CB ARG A 9 0.872 -1.181 -3.511 1.00 0.00 C ATOM 123 CG ARG A 9 1.204 0.163 -4.172 1.00 0.00 C ATOM 124 CD ARG A 9 0.617 0.201 -5.586 1.00 0.00 C ATOM 125 NE ARG A 9 1.305 -0.751 -6.450 1.00 0.00 N ATOM 126 CZ ARG A 9 2.397 -0.405 -7.129 1.00 0.00 C ATOM 127 NH1 ARG A 9 2.878 0.804 -7.029 1.00 0.00 N ATOM 128 NH2 ARG A 9 2.989 -1.280 -7.896 1.00 0.00 N ATOM 0 H ARG A 9 3.221 -1.184 -2.723 1.00 0.00 H new ATOM 0 HA ARG A 9 0.842 -0.206 -1.596 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.421 -1.984 -4.002 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.189 -1.402 -3.627 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.799 0.982 -3.577 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.284 0.303 -4.212 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.447 -0.034 -5.551 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.708 1.206 -5.997 1.00 0.00 H new ATOM 0 HE ARG A 9 0.943 -1.701 -6.536 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.417 1.488 -6.429 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.715 1.065 -7.551 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.615 -2.226 -7.974 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.826 -1.018 -8.417 1.00 0.00 H new ATOM 142 N HIS A 10 1.288 -3.453 -1.333 1.00 0.00 N ATOM 143 CA HIS A 10 0.787 -4.645 -0.662 1.00 0.00 C ATOM 144 C HIS A 10 1.057 -4.604 0.843 1.00 0.00 C ATOM 145 O HIS A 10 0.132 -4.585 1.655 1.00 0.00 O ATOM 146 CB HIS A 10 1.479 -5.875 -1.236 1.00 0.00 C ATOM 147 CG HIS A 10 0.964 -7.109 -0.545 1.00 0.00 C ATOM 148 ND1 HIS A 10 -0.300 -7.621 -0.791 1.00 0.00 N ATOM 149 CD2 HIS A 10 1.531 -7.943 0.389 1.00 0.00 C ATOM 150 CE1 HIS A 10 -0.452 -8.715 -0.021 1.00 0.00 C ATOM 151 NE2 HIS A 10 0.634 -8.954 0.718 1.00 0.00 N ATOM 0 H HIS A 10 2.173 -3.580 -1.824 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.290 -4.687 -0.824 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.295 -5.942 -2.308 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.558 -5.794 -1.103 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.522 -7.831 0.804 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.343 -9.325 -0.003 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.776 -9.715 1.382 1.00 0.00 H new ATOM 160 N THR A 11 2.338 -4.605 1.200 1.00 0.00 N ATOM 161 CA THR A 11 2.749 -4.587 2.603 1.00 0.00 C ATOM 162 C THR A 11 2.411 -3.258 3.266 1.00 0.00 C ATOM 163 O THR A 11 2.023 -3.217 4.432 1.00 0.00 O ATOM 164 CB THR A 11 4.254 -4.842 2.713 1.00 0.00 C ATOM 165 OG1 THR A 11 4.557 -6.117 2.163 1.00 0.00 O ATOM 166 CG2 THR A 11 4.666 -4.807 4.185 1.00 0.00 C ATOM 0 H THR A 11 3.112 -4.618 0.536 1.00 0.00 H new ATOM 0 HA THR A 11 2.202 -5.377 3.118 1.00 0.00 H new ATOM 0 HB THR A 11 4.798 -4.073 2.165 1.00 0.00 H new ATOM 0 HG1 THR A 11 5.231 -6.561 2.718 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.738 -4.988 4.267 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.430 -3.830 4.606 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.124 -5.578 4.733 1.00 0.00 H new ATOM 174 N ILE A 12 2.596 -2.179 2.525 1.00 0.00 N ATOM 175 CA ILE A 12 2.346 -0.845 3.054 1.00 0.00 C ATOM 176 C ILE A 12 1.064 -0.280 2.432 1.00 0.00 C ATOM 177 O ILE A 12 1.133 0.509 1.489 1.00 0.00 O ATOM 178 CB ILE A 12 3.540 0.072 2.703 1.00 0.00 C ATOM 179 CG1 ILE A 12 4.880 -0.650 2.952 1.00 0.00 C ATOM 180 CG2 ILE A 12 3.504 1.341 3.547 1.00 0.00 C ATOM 181 CD1 ILE A 12 5.227 -0.649 4.446 1.00 0.00 C ATOM 0 H ILE A 12 2.918 -2.198 1.557 1.00 0.00 H new ATOM 0 HA ILE A 12 2.229 -0.895 4.137 1.00 0.00 H new ATOM 0 HB ILE A 12 3.458 0.329 1.647 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.819 -1.676 2.588 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.674 -0.159 2.389 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.352 1.975 3.287 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.576 1.879 3.355 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.559 1.077 4.603 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.176 -1.163 4.600 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.310 0.379 4.800 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.442 -1.162 5.002 1.00 0.00 H new ATOM 193 N PRO A 13 -0.101 -0.664 2.923 1.00 0.00 N ATOM 194 CA PRO A 13 -1.401 -0.173 2.363 1.00 0.00 C ATOM 195 C PRO A 13 -1.540 1.339 2.466 1.00 0.00 C ATOM 196 O PRO A 13 -2.347 1.944 1.768 1.00 0.00 O ATOM 197 CB PRO A 13 -2.470 -0.884 3.203 1.00 0.00 C ATOM 198 CG PRO A 13 -1.775 -1.329 4.441 1.00 0.00 C ATOM 199 CD PRO A 13 -0.329 -1.600 4.049 1.00 0.00 C ATOM 0 HA PRO A 13 -1.487 -0.391 1.298 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.296 -0.212 3.437 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.892 -1.732 2.664 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.831 -0.563 5.214 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.242 -2.226 4.847 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.355 -1.409 4.876 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.182 -2.637 3.747 1.00 0.00 H new ATOM 207 N GLN A 14 -0.743 1.944 3.330 1.00 0.00 N ATOM 208 CA GLN A 14 -0.783 3.388 3.506 1.00 0.00 C ATOM 209 C GLN A 14 -0.423 4.083 2.195 1.00 0.00 C ATOM 210 O GLN A 14 -0.925 5.167 1.895 1.00 0.00 O ATOM 211 CB GLN A 14 0.189 3.803 4.609 1.00 0.00 C ATOM 212 CG GLN A 14 -0.331 3.286 5.951 1.00 0.00 C ATOM 213 CD GLN A 14 0.619 3.689 7.073 1.00 0.00 C ATOM 214 OE1 GLN A 14 0.890 4.873 7.264 1.00 0.00 O ATOM 215 NE2 GLN A 14 1.147 2.764 7.827 1.00 0.00 N ATOM 0 H GLN A 14 -0.063 1.462 3.918 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.791 3.685 3.795 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.181 3.398 4.408 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.287 4.888 4.636 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.325 3.689 6.144 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.428 2.201 5.918 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.920 1.783 7.665 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.787 3.022 8.578 1.00 0.00 H new ATOM 224 N CYS A 15 0.448 3.446 1.421 1.00 0.00 N ATOM 225 CA CYS A 15 0.879 3.992 0.138 1.00 0.00 C ATOM 226 C CYS A 15 -0.312 4.194 -0.793 1.00 0.00 C ATOM 227 O CYS A 15 -0.237 4.965 -1.750 1.00 0.00 O ATOM 228 CB CYS A 15 1.882 3.045 -0.527 1.00 0.00 C ATOM 229 SG CYS A 15 2.544 3.828 -2.019 1.00 0.00 S ATOM 0 H CYS A 15 0.871 2.549 1.660 1.00 0.00 H new ATOM 0 HA CYS A 15 1.351 4.957 0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.691 2.810 0.164 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.397 2.103 -0.781 1.00 0.00 H new ATOM 234 N ARG A 16 -1.401 3.480 -0.528 1.00 0.00 N ATOM 235 CA ARG A 16 -2.581 3.582 -1.373 1.00 0.00 C ATOM 236 C ARG A 16 -3.012 5.039 -1.520 1.00 0.00 C ATOM 237 O ARG A 16 -3.478 5.450 -2.584 1.00 0.00 O ATOM 238 CB ARG A 16 -3.730 2.775 -0.760 1.00 0.00 C ATOM 239 CG ARG A 16 -4.297 3.518 0.457 1.00 0.00 C ATOM 240 CD ARG A 16 -5.199 2.578 1.264 1.00 0.00 C ATOM 241 NE ARG A 16 -6.386 2.230 0.493 1.00 0.00 N ATOM 242 CZ ARG A 16 -7.271 1.355 0.958 1.00 0.00 C ATOM 243 NH1 ARG A 16 -7.087 0.796 2.123 1.00 0.00 N ATOM 244 NH2 ARG A 16 -8.325 1.053 0.250 1.00 0.00 N ATOM 0 H ARG A 16 -1.490 2.833 0.255 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.335 3.184 -2.357 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.514 2.621 -1.501 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.375 1.788 -0.462 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.483 3.883 1.084 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.864 4.390 0.131 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.650 1.674 1.527 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.492 3.057 2.198 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.539 2.665 -0.417 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.263 1.031 2.677 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.767 0.124 2.479 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.470 1.489 -0.661 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.004 0.381 0.607 1.00 0.00 H new ATOM 258 N LYS A 17 -2.858 5.812 -0.451 1.00 0.00 N ATOM 259 CA LYS A 17 -3.243 7.220 -0.483 1.00 0.00 C ATOM 260 C LYS A 17 -2.398 7.987 -1.496 1.00 0.00 C ATOM 261 O LYS A 17 -2.918 8.795 -2.266 1.00 0.00 O ATOM 262 CB LYS A 17 -3.056 7.837 0.904 1.00 0.00 C ATOM 263 CG LYS A 17 -4.092 7.255 1.868 1.00 0.00 C ATOM 264 CD LYS A 17 -3.893 7.867 3.257 1.00 0.00 C ATOM 265 CE LYS A 17 -4.958 7.326 4.213 1.00 0.00 C ATOM 266 NZ LYS A 17 -4.799 5.850 4.349 1.00 0.00 N ATOM 0 H LYS A 17 -2.474 5.494 0.439 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.290 7.285 -0.778 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.049 7.635 1.270 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.164 8.920 0.849 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.099 7.464 1.507 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.990 6.171 1.918 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.898 7.628 3.632 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.959 8.953 3.200 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.864 7.804 5.188 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.953 7.562 3.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.283 5.527 5.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.215 5.378 3.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.788 5.614 4.410 1.00 0.00 H new ATOM 280 N PHE A 18 -1.095 7.722 -1.495 1.00 0.00 N ATOM 281 CA PHE A 18 -0.187 8.387 -2.424 1.00 0.00 C ATOM 282 C PHE A 18 -0.385 7.861 -3.839 1.00 0.00 C ATOM 283 O PHE A 18 -0.294 8.610 -4.813 1.00 0.00 O ATOM 284 CB PHE A 18 1.260 8.165 -1.990 1.00 0.00 C ATOM 285 CG PHE A 18 1.531 8.994 -0.762 1.00 0.00 C ATOM 286 CD1 PHE A 18 1.338 8.444 0.510 1.00 0.00 C ATOM 287 CD2 PHE A 18 1.963 10.318 -0.895 1.00 0.00 C ATOM 288 CE1 PHE A 18 1.576 9.219 1.648 1.00 0.00 C ATOM 289 CE2 PHE A 18 2.204 11.091 0.244 1.00 0.00 C ATOM 290 CZ PHE A 18 2.011 10.543 1.515 1.00 0.00 C ATOM 0 H PHE A 18 -0.646 7.056 -0.866 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.407 9.454 -2.414 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.433 7.110 -1.779 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.942 8.445 -2.793 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.005 7.422 0.612 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.110 10.742 -1.877 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.424 8.797 2.630 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.540 12.112 0.142 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.197 11.141 2.395 1.00 0.00 H new ATOM 300 N GLY A 19 -0.644 6.562 -3.941 1.00 0.00 N ATOM 301 CA GLY A 19 -0.843 5.926 -5.239 1.00 0.00 C ATOM 302 C GLY A 19 -2.034 6.526 -5.974 1.00 0.00 C ATOM 303 O GLY A 19 -1.982 6.742 -7.184 1.00 0.00 O ATOM 0 H GLY A 19 -0.721 5.930 -3.144 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.056 6.042 -5.844 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.999 4.856 -5.102 1.00 0.00 H new