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 USER MOD Single : A 10 HIS : no HE2:sc= 0.729 K(o=0.73,f=-6.6!) USER MOD Single : A 11 THR OG1 : rot -64:sc= 0.365 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 17 LYS NZ :NH3+ -138:sc= -0.0723 (180deg=-1.23!) USER MOD ----------------------------------------------------------------- ATOM 34 N CYS A 3 8.448 4.492 0.800 1.00 0.00 N ATOM 35 CA CYS A 3 7.315 4.098 -0.030 1.00 0.00 C ATOM 36 C CYS A 3 7.570 4.459 -1.490 1.00 0.00 C ATOM 37 O CYS A 3 7.848 5.614 -1.815 1.00 0.00 O ATOM 38 CB CYS A 3 6.050 4.799 0.455 1.00 0.00 C ATOM 39 SG CYS A 3 4.657 4.302 -0.586 1.00 0.00 S ATOM 0 HA CYS A 3 7.187 3.018 0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.853 4.540 1.495 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.181 5.880 0.415 1.00 0.00 H new ATOM 44 N ALA A 4 7.477 3.463 -2.367 1.00 0.00 N ATOM 45 CA ALA A 4 7.701 3.687 -3.793 1.00 0.00 C ATOM 46 C ALA A 4 7.877 2.354 -4.523 1.00 0.00 C ATOM 47 O ALA A 4 8.482 2.290 -5.596 1.00 0.00 O ATOM 48 CB ALA A 4 8.944 4.556 -3.996 1.00 0.00 C ATOM 0 H ALA A 4 7.250 2.500 -2.119 1.00 0.00 H new ATOM 0 HA ALA A 4 6.832 4.200 -4.205 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.104 4.718 -5.062 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.802 5.516 -3.500 1.00 0.00 H new ATOM 0 HB3 ALA A 4 9.813 4.053 -3.571 1.00 0.00 H new ATOM 54 N SER A 5 7.343 1.294 -3.933 1.00 0.00 N ATOM 55 CA SER A 5 7.449 -0.035 -4.525 1.00 0.00 C ATOM 56 C SER A 5 6.093 -0.733 -4.547 1.00 0.00 C ATOM 57 O SER A 5 5.270 -0.562 -3.641 1.00 0.00 O ATOM 58 CB SER A 5 8.448 -0.880 -3.732 1.00 0.00 C ATOM 59 OG SER A 5 8.516 -2.180 -4.301 1.00 0.00 O ATOM 0 H SER A 5 6.834 1.326 -3.050 1.00 0.00 H new ATOM 0 HA SER A 5 7.797 0.077 -5.552 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.432 -0.411 -3.748 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.141 -0.943 -2.688 1.00 0.00 H new ATOM 0 HG SER A 5 9.156 -2.725 -3.797 1.00 0.00 H new ATOM 65 N LEU A 6 5.866 -1.521 -5.593 1.00 0.00 N ATOM 66 CA LEU A 6 4.611 -2.244 -5.729 1.00 0.00 C ATOM 67 C LEU A 6 4.326 -3.044 -4.468 1.00 0.00 C ATOM 68 O LEU A 6 3.172 -3.221 -4.085 1.00 0.00 O ATOM 69 CB LEU A 6 4.675 -3.191 -6.932 1.00 0.00 C ATOM 70 CG LEU A 6 5.843 -4.165 -6.756 1.00 0.00 C ATOM 71 CD1 LEU A 6 5.304 -5.551 -6.400 1.00 0.00 C ATOM 72 CD2 LEU A 6 6.638 -4.246 -8.061 1.00 0.00 C ATOM 0 H LEU A 6 6.530 -1.673 -6.352 1.00 0.00 H new ATOM 0 HA LEU A 6 3.810 -1.521 -5.883 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.739 -3.742 -7.024 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.800 -2.619 -7.852 1.00 0.00 H new ATOM 0 HG LEU A 6 6.493 -3.813 -5.955 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.136 -6.244 -6.275 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.737 -5.493 -5.471 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.654 -5.905 -7.200 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.470 -4.939 -7.938 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.988 -4.598 -8.862 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.023 -3.258 -8.314 1.00 0.00 H new ATOM 84 N ARG A 7 5.380 -3.524 -3.824 1.00 0.00 N ATOM 85 CA ARG A 7 5.221 -4.309 -2.608 1.00 0.00 C ATOM 86 C ARG A 7 4.537 -3.479 -1.528 1.00 0.00 C ATOM 87 O ARG A 7 3.675 -3.975 -0.803 1.00 0.00 O ATOM 88 CB ARG A 7 6.590 -4.775 -2.101 1.00 0.00 C ATOM 89 CG ARG A 7 6.416 -5.847 -1.017 1.00 0.00 C ATOM 90 CD ARG A 7 6.326 -7.231 -1.667 1.00 0.00 C ATOM 91 NE ARG A 7 7.604 -7.583 -2.273 1.00 0.00 N ATOM 92 CZ ARG A 7 7.736 -8.685 -3.000 1.00 0.00 C ATOM 93 NH1 ARG A 7 6.712 -9.470 -3.186 1.00 0.00 N ATOM 94 NH2 ARG A 7 8.890 -8.981 -3.534 1.00 0.00 N ATOM 0 H ARG A 7 6.346 -3.386 -4.119 1.00 0.00 H new ATOM 0 HA ARG A 7 4.604 -5.178 -2.836 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.175 -5.176 -2.929 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.145 -3.927 -1.699 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.256 -5.815 -0.323 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.515 -5.648 -0.437 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.052 -7.975 -0.920 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.542 -7.236 -2.424 1.00 0.00 H new ATOM 0 HE ARG A 7 8.410 -6.973 -2.136 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.809 -9.237 -2.773 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.814 -10.317 -3.745 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.691 -8.365 -3.392 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.991 -9.828 -4.093 1.00 0.00 H new ATOM 108 N ALA A 8 4.927 -2.214 -1.418 1.00 0.00 N ATOM 109 CA ALA A 8 4.334 -1.330 -0.420 1.00 0.00 C ATOM 110 C ALA A 8 2.840 -1.173 -0.671 1.00 0.00 C ATOM 111 O ALA A 8 2.025 -1.203 0.248 1.00 0.00 O ATOM 112 CB ALA A 8 5.015 0.042 -0.480 1.00 0.00 C ATOM 0 H ALA A 8 5.643 -1.781 -2.000 1.00 0.00 H new ATOM 0 HA ALA A 8 4.479 -1.767 0.568 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.571 0.701 0.266 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.080 -0.071 -0.277 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.879 0.473 -1.472 1.00 0.00 H new ATOM 118 N ARG A 9 2.486 -1.021 -1.929 1.00 0.00 N ATOM 119 CA ARG A 9 1.080 -0.854 -2.291 1.00 0.00 C ATOM 120 C ARG A 9 0.296 -2.138 -2.026 1.00 0.00 C ATOM 121 O ARG A 9 -0.900 -2.213 -2.306 1.00 0.00 O ATOM 122 CB ARG A 9 0.952 -0.472 -3.762 1.00 0.00 C ATOM 123 CG ARG A 9 1.535 0.926 -3.974 1.00 0.00 C ATOM 124 CD ARG A 9 1.558 1.245 -5.470 1.00 0.00 C ATOM 125 NE ARG A 9 0.201 1.269 -6.001 1.00 0.00 N ATOM 126 CZ ARG A 9 -0.024 1.311 -7.311 1.00 0.00 C ATOM 127 NH1 ARG A 9 0.980 1.329 -8.144 1.00 0.00 N ATOM 128 NH2 ARG A 9 -1.247 1.332 -7.762 1.00 0.00 N ATOM 0 H ARG A 9 3.136 -1.008 -2.715 1.00 0.00 H new ATOM 0 HA ARG A 9 0.666 -0.056 -1.675 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.478 -1.196 -4.385 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.095 -0.492 -4.065 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.937 1.666 -3.442 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.544 0.977 -3.564 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.038 2.209 -5.636 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.150 0.498 -5.999 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.590 1.253 -5.357 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.937 1.311 -7.790 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.808 1.361 -9.149 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.031 1.316 -7.110 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.420 1.364 -8.767 1.00 0.00 H new ATOM 142 N HIS A 10 0.984 -3.144 -1.491 1.00 0.00 N ATOM 143 CA HIS A 10 0.350 -4.428 -1.189 1.00 0.00 C ATOM 144 C HIS A 10 0.442 -4.761 0.295 1.00 0.00 C ATOM 145 O HIS A 10 -0.541 -5.165 0.914 1.00 0.00 O ATOM 146 CB HIS A 10 1.040 -5.526 -1.987 1.00 0.00 C ATOM 147 CG HIS A 10 0.594 -5.455 -3.424 1.00 0.00 C ATOM 148 ND1 HIS A 10 1.037 -4.467 -4.289 1.00 0.00 N ATOM 149 CD2 HIS A 10 -0.257 -6.242 -4.162 1.00 0.00 C ATOM 150 CE1 HIS A 10 0.460 -4.686 -5.486 1.00 0.00 C ATOM 151 NE2 HIS A 10 -0.338 -5.756 -5.464 1.00 0.00 N ATOM 0 H HIS A 10 1.976 -3.097 -1.258 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.704 -4.359 -1.460 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.122 -5.411 -1.924 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.798 -6.503 -1.567 1.00 0.00 H new ATOM 0 HD1 HIS A 10 1.683 -3.711 -4.061 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.784 -7.107 -3.788 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.623 -4.070 -6.358 1.00 0.00 H new ATOM 160 N THR A 11 1.631 -4.589 0.859 1.00 0.00 N ATOM 161 CA THR A 11 1.839 -4.880 2.270 1.00 0.00 C ATOM 162 C THR A 11 1.816 -3.604 3.091 1.00 0.00 C ATOM 163 O THR A 11 1.595 -3.648 4.301 1.00 0.00 O ATOM 164 CB THR A 11 3.191 -5.565 2.463 1.00 0.00 C ATOM 165 OG1 THR A 11 4.219 -4.711 1.981 1.00 0.00 O ATOM 166 CG2 THR A 11 3.213 -6.885 1.700 1.00 0.00 C ATOM 0 H THR A 11 2.458 -4.253 0.366 1.00 0.00 H new ATOM 0 HA THR A 11 1.035 -5.536 2.604 1.00 0.00 H new ATOM 0 HB THR A 11 3.352 -5.766 3.522 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.113 -4.585 1.015 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.179 -7.370 1.840 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.422 -7.535 2.075 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.053 -6.694 0.639 1.00 0.00 H new ATOM 174 N ILE A 12 2.038 -2.469 2.431 1.00 0.00 N ATOM 175 CA ILE A 12 2.041 -1.199 3.141 1.00 0.00 C ATOM 176 C ILE A 12 0.781 -0.391 2.795 1.00 0.00 C ATOM 177 O ILE A 12 0.670 0.144 1.689 1.00 0.00 O ATOM 178 CB ILE A 12 3.293 -0.395 2.788 1.00 0.00 C ATOM 179 CG1 ILE A 12 4.541 -1.223 3.088 1.00 0.00 C ATOM 180 CG2 ILE A 12 3.336 0.882 3.625 1.00 0.00 C ATOM 181 CD1 ILE A 12 4.902 -1.145 4.583 1.00 0.00 C ATOM 0 H ILE A 12 2.214 -2.405 1.428 1.00 0.00 H new ATOM 0 HA ILE A 12 2.045 -1.402 4.212 1.00 0.00 H new ATOM 0 HB ILE A 12 3.264 -0.143 1.728 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.371 -2.262 2.804 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.376 -0.861 2.488 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.229 1.453 3.372 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.450 1.483 3.418 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.359 0.623 4.683 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.794 -1.742 4.774 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.094 -0.108 4.857 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.074 -1.530 5.178 1.00 0.00 H new ATOM 193 N PRO A 13 -0.170 -0.291 3.700 1.00 0.00 N ATOM 194 CA PRO A 13 -1.435 0.455 3.446 1.00 0.00 C ATOM 195 C PRO A 13 -1.220 1.962 3.393 1.00 0.00 C ATOM 196 O PRO A 13 -2.059 2.697 2.881 1.00 0.00 O ATOM 197 CB PRO A 13 -2.333 0.050 4.617 1.00 0.00 C ATOM 198 CG PRO A 13 -1.405 -0.325 5.717 1.00 0.00 C ATOM 199 CD PRO A 13 -0.146 -0.858 5.066 1.00 0.00 C ATOM 0 HA PRO A 13 -1.869 0.214 2.476 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.984 0.872 4.915 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.979 -0.785 4.346 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.180 0.538 6.344 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.855 -1.079 6.362 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.745 -0.546 5.610 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.141 -1.948 5.044 1.00 0.00 H new ATOM 207 N GLN A 14 -0.091 2.415 3.917 1.00 0.00 N ATOM 208 CA GLN A 14 0.220 3.837 3.917 1.00 0.00 C ATOM 209 C GLN A 14 0.526 4.313 2.502 1.00 0.00 C ATOM 210 O GLN A 14 0.477 5.510 2.216 1.00 0.00 O ATOM 211 CB GLN A 14 1.415 4.112 4.829 1.00 0.00 C ATOM 212 CG GLN A 14 1.021 3.834 6.281 1.00 0.00 C ATOM 213 CD GLN A 14 2.212 4.090 7.200 1.00 0.00 C ATOM 214 OE1 GLN A 14 2.918 5.087 7.037 1.00 0.00 O ATOM 215 NE2 GLN A 14 2.482 3.246 8.155 1.00 0.00 N ATOM 0 H GLN A 14 0.621 1.823 4.345 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.646 4.383 4.291 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.258 3.483 4.542 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.739 5.147 4.720 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.185 4.471 6.569 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.686 2.802 6.385 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.896 2.422 8.288 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.279 3.410 8.770 1.00 0.00 H new ATOM 224 N CYS A 15 0.844 3.369 1.621 1.00 0.00 N ATOM 225 CA CYS A 15 1.156 3.710 0.238 1.00 0.00 C ATOM 226 C CYS A 15 -0.110 3.755 -0.612 1.00 0.00 C ATOM 227 O CYS A 15 -0.057 4.024 -1.813 1.00 0.00 O ATOM 228 CB CYS A 15 2.131 2.680 -0.336 1.00 0.00 C ATOM 229 SG CYS A 15 3.731 2.862 0.484 1.00 0.00 S ATOM 0 H CYS A 15 0.892 2.373 1.837 1.00 0.00 H new ATOM 0 HA CYS A 15 1.614 4.699 0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.744 1.672 -0.187 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.241 2.824 -1.411 1.00 0.00 H new ATOM 234 N ARG A 16 -1.252 3.490 0.013 1.00 0.00 N ATOM 235 CA ARG A 16 -2.518 3.505 -0.704 1.00 0.00 C ATOM 236 C ARG A 16 -2.824 4.906 -1.216 1.00 0.00 C ATOM 237 O ARG A 16 -3.440 5.074 -2.270 1.00 0.00 O ATOM 238 CB ARG A 16 -3.646 3.047 0.230 1.00 0.00 C ATOM 239 CG ARG A 16 -3.939 4.134 1.273 1.00 0.00 C ATOM 240 CD ARG A 16 -4.891 3.580 2.332 1.00 0.00 C ATOM 241 NE ARG A 16 -5.238 4.627 3.286 1.00 0.00 N ATOM 242 CZ ARG A 16 -6.024 4.376 4.327 1.00 0.00 C ATOM 243 NH1 ARG A 16 -6.497 3.175 4.509 1.00 0.00 N ATOM 244 NH2 ARG A 16 -6.322 5.331 5.163 1.00 0.00 N ATOM 0 H ARG A 16 -1.326 3.264 1.005 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.445 2.826 -1.554 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.545 2.835 -0.349 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.362 2.120 0.729 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.011 4.465 1.740 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.382 5.006 0.791 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.794 3.196 1.857 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.424 2.743 2.851 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.871 5.569 3.151 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.263 2.430 3.853 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.101 2.980 5.308 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.952 6.270 5.017 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.926 5.139 5.963 1.00 0.00 H new ATOM 258 N LYS A 17 -2.393 5.912 -0.463 1.00 0.00 N ATOM 259 CA LYS A 17 -2.633 7.296 -0.847 1.00 0.00 C ATOM 260 C LYS A 17 -1.927 7.617 -2.159 1.00 0.00 C ATOM 261 O LYS A 17 -2.472 8.315 -3.012 1.00 0.00 O ATOM 262 CB LYS A 17 -2.124 8.237 0.242 1.00 0.00 C ATOM 263 CG LYS A 17 -3.029 8.136 1.477 1.00 0.00 C ATOM 264 CD LYS A 17 -2.666 9.223 2.504 1.00 0.00 C ATOM 265 CE LYS A 17 -1.333 8.896 3.183 1.00 0.00 C ATOM 266 NZ LYS A 17 -1.423 7.542 3.801 1.00 0.00 N ATOM 0 H LYS A 17 -1.879 5.796 0.411 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.706 7.434 -0.977 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.099 7.980 0.508 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.110 9.262 -0.127 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.072 8.243 1.180 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.926 7.150 1.931 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.601 10.192 2.009 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.453 9.301 3.254 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.522 8.924 2.455 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.105 9.643 3.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.976 7.559 4.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.422 7.270 3.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.933 6.851 3.197 1.00 0.00 H new ATOM 280 N PHE A 18 -0.713 7.101 -2.311 1.00 0.00 N ATOM 281 CA PHE A 18 0.054 7.334 -3.528 1.00 0.00 C ATOM 282 C PHE A 18 -0.600 6.635 -4.716 1.00 0.00 C ATOM 283 O PHE A 18 -0.610 7.157 -5.829 1.00 0.00 O ATOM 284 CB PHE A 18 1.482 6.823 -3.354 1.00 0.00 C ATOM 285 CG PHE A 18 2.269 7.815 -2.533 1.00 0.00 C ATOM 286 CD1 PHE A 18 2.185 7.793 -1.136 1.00 0.00 C ATOM 287 CD2 PHE A 18 3.084 8.756 -3.171 1.00 0.00 C ATOM 288 CE1 PHE A 18 2.913 8.717 -0.378 1.00 0.00 C ATOM 289 CE2 PHE A 18 3.813 9.679 -2.414 1.00 0.00 C ATOM 290 CZ PHE A 18 3.729 9.657 -1.018 1.00 0.00 C ATOM 0 H PHE A 18 -0.242 6.524 -1.614 1.00 0.00 H new ATOM 0 HA PHE A 18 0.076 8.407 -3.720 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.475 5.850 -2.862 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.952 6.685 -4.328 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.559 7.064 -0.644 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.150 8.770 -4.249 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.845 8.705 0.700 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.440 10.408 -2.907 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.295 10.367 -0.433 1.00 0.00 H new ATOM 300 N GLY A 19 -1.143 5.446 -4.466 1.00 0.00 N ATOM 301 CA GLY A 19 -1.793 4.676 -5.521 1.00 0.00 C ATOM 302 C GLY A 19 -2.977 5.436 -6.107 1.00 0.00 C ATOM 303 O GLY A 19 -3.185 5.433 -7.321 1.00 0.00 O ATOM 0 H GLY A 19 -1.146 4.998 -3.549 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.074 4.454 -6.309 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.132 3.720 -5.121 1.00 0.00 H new