USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 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 7 HIS : no HE2:sc= -1.13! C(o=-1.1!,f=-5.8!) USER MOD Single : A 10 ASN : amide:sc= -0.513 X(o=-0.51,f=-0.92!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 99:sc= 1.28 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.427 K(o=-0.43,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -6.232 -3.851 7.658 1.00 0.00 N ATOM 54 CA LEU A 4 -5.020 -4.625 7.400 1.00 0.00 C ATOM 55 C LEU A 4 -4.502 -4.368 5.986 1.00 0.00 C ATOM 56 O LEU A 4 -3.360 -3.947 5.802 1.00 0.00 O ATOM 57 CB LEU A 4 -5.312 -6.119 7.572 1.00 0.00 C ATOM 58 CG LEU A 4 -3.995 -6.895 7.724 1.00 0.00 C ATOM 59 CD1 LEU A 4 -3.506 -6.822 9.175 1.00 0.00 C ATOM 60 CD2 LEU A 4 -4.222 -8.361 7.345 1.00 0.00 C ATOM 0 HA LEU A 4 -4.257 -4.314 8.114 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.941 -6.277 8.448 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.866 -6.492 6.711 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.245 -6.453 7.068 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.572 -7.375 9.272 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.342 -5.781 9.452 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.256 -7.258 9.834 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.288 -8.913 7.452 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.977 -8.794 8.001 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.562 -8.421 6.311 1.00 0.00 H new ATOM 72 N ILE A 5 -5.343 -4.635 4.991 1.00 0.00 N ATOM 73 CA ILE A 5 -4.952 -4.440 3.601 1.00 0.00 C ATOM 74 C ILE A 5 -4.851 -2.955 3.245 1.00 0.00 C ATOM 75 O ILE A 5 -3.969 -2.556 2.485 1.00 0.00 O ATOM 76 CB ILE A 5 -5.956 -5.128 2.666 1.00 0.00 C ATOM 77 CG1 ILE A 5 -6.393 -6.463 3.278 1.00 0.00 C ATOM 78 CG2 ILE A 5 -5.303 -5.380 1.306 1.00 0.00 C ATOM 79 CD1 ILE A 5 -5.161 -7.300 3.632 1.00 0.00 C ATOM 0 H ILE A 5 -6.292 -4.984 5.121 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.966 -4.887 3.472 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.826 -4.485 2.535 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.992 -6.285 4.171 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.023 -7.007 2.575 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.018 -5.869 0.644 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.994 -4.430 0.869 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.431 -6.021 1.434 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.478 -8.248 4.067 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.579 -7.491 2.730 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.547 -6.758 4.352 1.00 0.00 H new ATOM 91 N PRO A 6 -5.728 -2.134 3.767 1.00 0.00 N ATOM 92 CA PRO A 6 -5.723 -0.667 3.481 1.00 0.00 C ATOM 93 C PRO A 6 -4.393 -0.012 3.852 1.00 0.00 C ATOM 94 O PRO A 6 -3.865 0.811 3.104 1.00 0.00 O ATOM 95 CB PRO A 6 -6.868 -0.114 4.343 1.00 0.00 C ATOM 96 CG PRO A 6 -7.742 -1.288 4.637 1.00 0.00 C ATOM 97 CD PRO A 6 -6.818 -2.501 4.685 1.00 0.00 C ATOM 0 HA PRO A 6 -5.853 -0.461 2.419 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.488 0.333 5.262 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.419 0.664 3.814 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.264 -1.158 5.585 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.504 -1.409 3.867 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.449 -2.686 5.694 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.328 -3.408 4.361 1.00 0.00 H new ATOM 105 N HIS A 7 -3.861 -0.384 5.012 1.00 0.00 N ATOM 106 CA HIS A 7 -2.594 0.174 5.474 1.00 0.00 C ATOM 107 C HIS A 7 -1.477 -0.126 4.479 1.00 0.00 C ATOM 108 O HIS A 7 -0.547 0.666 4.320 1.00 0.00 O ATOM 109 CB HIS A 7 -2.236 -0.415 6.840 1.00 0.00 C ATOM 110 CG HIS A 7 -1.110 0.374 7.448 1.00 0.00 C ATOM 111 ND1 HIS A 7 0.064 0.640 6.760 1.00 0.00 N ATOM 112 CD2 HIS A 7 -0.962 0.964 8.680 1.00 0.00 C ATOM 113 CE1 HIS A 7 0.857 1.359 7.573 1.00 0.00 C ATOM 114 NE2 HIS A 7 0.280 1.585 8.757 1.00 0.00 N ATOM 0 H HIS A 7 -4.283 -1.064 5.645 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.704 1.255 5.559 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.106 -0.392 7.497 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -1.945 -1.460 6.732 1.00 0.00 H new ATOM 0 HD1 HIS A 7 0.286 0.344 5.809 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.699 0.948 9.469 1.00 0.00 H new ATOM 0 HE1 HIS A 7 1.841 1.711 7.302 1.00 0.00 H new ATOM 122 N ALA A 8 -1.572 -1.273 3.816 1.00 0.00 N ATOM 123 CA ALA A 8 -0.560 -1.668 2.842 1.00 0.00 C ATOM 124 C ALA A 8 -0.463 -0.641 1.718 1.00 0.00 C ATOM 125 O ALA A 8 0.632 -0.239 1.324 1.00 0.00 O ATOM 126 CB ALA A 8 -0.907 -3.037 2.254 1.00 0.00 C ATOM 0 H ALA A 8 -2.333 -1.942 3.933 1.00 0.00 H new ATOM 0 HA ALA A 8 0.402 -1.723 3.351 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.147 -3.324 1.528 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.944 -3.777 3.053 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.878 -2.986 1.762 1.00 0.00 H new ATOM 132 N ILE A 9 -1.615 -0.223 1.204 1.00 0.00 N ATOM 133 CA ILE A 9 -1.648 0.756 0.123 1.00 0.00 C ATOM 134 C ILE A 9 -0.734 1.937 0.439 1.00 0.00 C ATOM 135 O ILE A 9 0.088 2.336 -0.387 1.00 0.00 O ATOM 136 CB ILE A 9 -3.079 1.255 -0.086 1.00 0.00 C ATOM 137 CG1 ILE A 9 -4.040 0.061 -0.125 1.00 0.00 C ATOM 138 CG2 ILE A 9 -3.167 2.023 -1.406 1.00 0.00 C ATOM 139 CD1 ILE A 9 -3.534 -0.985 -1.123 1.00 0.00 C ATOM 0 H ILE A 9 -2.532 -0.544 1.515 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.295 0.274 -0.789 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.354 1.915 0.737 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.124 -0.382 0.868 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.037 0.395 -0.410 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.187 2.378 -1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.487 2.875 -1.377 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.889 1.365 -2.229 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.222 -1.830 -1.145 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.473 -0.541 -2.116 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.546 -1.330 -0.819 1.00 0.00 H new ATOM 151 N ASN A 10 -0.883 2.492 1.637 1.00 0.00 N ATOM 152 CA ASN A 10 -0.066 3.628 2.049 1.00 0.00 C ATOM 153 C ASN A 10 1.419 3.306 1.905 1.00 0.00 C ATOM 154 O ASN A 10 2.221 4.173 1.561 1.00 0.00 O ATOM 155 CB ASN A 10 -0.373 3.989 3.505 1.00 0.00 C ATOM 156 CG ASN A 10 0.160 5.382 3.821 1.00 0.00 C ATOM 157 OD1 ASN A 10 1.334 5.667 3.583 1.00 0.00 O ATOM 158 ND2 ASN A 10 -0.638 6.271 4.347 1.00 0.00 N ATOM 0 H ASN A 10 -1.556 2.177 2.335 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.304 4.474 1.405 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.449 3.955 3.678 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.081 3.257 4.173 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.290 7.205 4.562 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.610 6.031 4.543 1.00 0.00 H new ATOM 165 N ALA A 11 1.778 2.055 2.174 1.00 0.00 N ATOM 166 CA ALA A 11 3.168 1.631 2.075 1.00 0.00 C ATOM 167 C ALA A 11 3.657 1.709 0.631 1.00 0.00 C ATOM 168 O ALA A 11 4.724 2.258 0.355 1.00 0.00 O ATOM 169 CB ALA A 11 3.313 0.195 2.584 1.00 0.00 C ATOM 0 H ALA A 11 1.129 1.322 2.460 1.00 0.00 H new ATOM 0 HA ALA A 11 3.773 2.300 2.687 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.355 -0.115 2.507 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.996 0.144 3.626 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.692 -0.469 1.983 1.00 0.00 H new ATOM 175 N VAL A 12 2.870 1.155 -0.287 1.00 0.00 N ATOM 176 CA VAL A 12 3.235 1.166 -1.699 1.00 0.00 C ATOM 177 C VAL A 12 3.541 2.585 -2.168 1.00 0.00 C ATOM 178 O VAL A 12 4.490 2.809 -2.920 1.00 0.00 O ATOM 179 CB VAL A 12 2.095 0.585 -2.537 1.00 0.00 C ATOM 180 CG1 VAL A 12 2.560 0.414 -3.984 1.00 0.00 C ATOM 181 CG2 VAL A 12 1.690 -0.776 -1.969 1.00 0.00 C ATOM 0 H VAL A 12 1.983 0.696 -0.080 1.00 0.00 H new ATOM 0 HA VAL A 12 4.129 0.556 -1.826 1.00 0.00 H new ATOM 0 HB VAL A 12 1.241 1.262 -2.508 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.747 -0.000 -4.581 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.851 1.383 -4.390 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.414 -0.263 -4.014 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.878 -1.192 -2.565 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.545 -1.452 -1.999 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.359 -0.656 -0.938 1.00 0.00 H new ATOM 191 N SER A 13 2.733 3.540 -1.720 1.00 0.00 N ATOM 192 CA SER A 13 2.930 4.933 -2.103 1.00 0.00 C ATOM 193 C SER A 13 4.399 5.323 -1.966 1.00 0.00 C ATOM 194 O SER A 13 4.837 6.334 -2.516 1.00 0.00 O ATOM 195 CB SER A 13 2.061 5.841 -1.227 1.00 0.00 C ATOM 196 OG SER A 13 1.026 6.405 -2.020 1.00 0.00 O ATOM 0 H SER A 13 1.942 3.377 -1.097 1.00 0.00 H new ATOM 0 HA SER A 13 2.636 5.054 -3.146 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.634 5.270 -0.403 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.669 6.631 -0.786 1.00 0.00 H new ATOM 0 HG SER A 13 0.466 6.985 -1.463 1.00 0.00 H new ATOM 202 N THR A 14 5.157 4.513 -1.233 1.00 0.00 N ATOM 203 CA THR A 14 6.577 4.785 -1.036 1.00 0.00 C ATOM 204 C THR A 14 7.373 4.341 -2.251 1.00 0.00 C ATOM 205 O THR A 14 8.258 5.052 -2.728 1.00 0.00 O ATOM 206 CB THR A 14 7.086 4.050 0.204 1.00 0.00 C ATOM 207 OG1 THR A 14 6.135 4.175 1.252 1.00 0.00 O ATOM 208 CG2 THR A 14 8.421 4.652 0.647 1.00 0.00 C ATOM 0 H THR A 14 4.816 3.671 -0.770 1.00 0.00 H new ATOM 0 HA THR A 14 6.707 5.858 -0.898 1.00 0.00 H new ATOM 0 HB THR A 14 7.228 2.996 -0.033 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.593 3.360 1.301 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.782 4.126 1.531 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.150 4.552 -0.157 1.00 0.00 H new ATOM 0 HG23 THR A 14 8.284 5.707 0.883 1.00 0.00 H new ATOM 216 N LEU A 15 7.042 3.165 -2.746 1.00 0.00 N ATOM 217 CA LEU A 15 7.715 2.619 -3.912 1.00 0.00 C ATOM 218 C LEU A 15 7.629 3.613 -5.064 1.00 0.00 C ATOM 219 O LEU A 15 8.606 3.847 -5.774 1.00 0.00 O ATOM 220 CB LEU A 15 7.061 1.289 -4.313 1.00 0.00 C ATOM 221 CG LEU A 15 7.877 0.113 -3.761 1.00 0.00 C ATOM 222 CD1 LEU A 15 6.984 -1.125 -3.651 1.00 0.00 C ATOM 223 CD2 LEU A 15 9.047 -0.189 -4.703 1.00 0.00 C ATOM 0 H LEU A 15 6.311 2.567 -2.360 1.00 0.00 H new ATOM 0 HA LEU A 15 8.763 2.440 -3.674 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.041 1.246 -3.930 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.997 1.219 -5.399 1.00 0.00 H new ATOM 0 HG LEU A 15 8.261 0.375 -2.775 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.565 -1.959 -3.259 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.152 -0.915 -2.979 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.598 -1.384 -4.637 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.625 -1.025 -4.309 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.662 -0.447 -5.690 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.687 0.690 -4.782 1.00 0.00 H new ATOM 235 N VAL A 16 6.450 4.201 -5.232 1.00 0.00 N ATOM 236 CA VAL A 16 6.237 5.176 -6.289 1.00 0.00 C ATOM 237 C VAL A 16 7.082 6.421 -6.047 1.00 0.00 C ATOM 238 O VAL A 16 7.323 7.207 -6.964 1.00 0.00 O ATOM 239 CB VAL A 16 4.764 5.555 -6.358 1.00 0.00 C ATOM 240 CG1 VAL A 16 4.425 6.068 -7.759 1.00 0.00 C ATOM 241 CG2 VAL A 16 3.904 4.330 -6.039 1.00 0.00 C ATOM 0 H VAL A 16 5.632 4.019 -4.651 1.00 0.00 H new ATOM 0 HA VAL A 16 6.538 4.730 -7.237 1.00 0.00 H new ATOM 0 HB VAL A 16 4.562 6.341 -5.630 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.370 6.338 -7.802 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.033 6.945 -7.982 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.630 5.288 -8.492 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.850 4.603 -6.089 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.110 3.542 -6.764 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.139 3.971 -5.037 1.00 0.00 H new ATOM 251 N HIS A 17 7.530 6.594 -4.807 1.00 0.00 N ATOM 252 CA HIS A 17 8.348 7.747 -4.458 1.00 0.00 C ATOM 253 C HIS A 17 9.698 7.679 -5.168 1.00 0.00 C ATOM 254 O HIS A 17 10.202 8.686 -5.663 1.00 0.00 O ATOM 255 CB HIS A 17 8.567 7.798 -2.943 1.00 0.00 C ATOM 256 CG HIS A 17 8.971 9.189 -2.538 1.00 0.00 C ATOM 257 ND1 HIS A 17 8.040 10.171 -2.238 1.00 0.00 N ATOM 258 CD2 HIS A 17 10.202 9.777 -2.379 1.00 0.00 C ATOM 259 CE1 HIS A 17 8.719 11.288 -1.918 1.00 0.00 C ATOM 260 NE2 HIS A 17 10.040 11.102 -1.988 1.00 0.00 N ATOM 0 H HIS A 17 7.342 5.956 -4.034 1.00 0.00 H new ATOM 0 HA HIS A 17 7.825 8.649 -4.777 1.00 0.00 H new ATOM 0 HB2 HIS A 17 7.654 7.508 -2.423 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.339 7.085 -2.653 1.00 0.00 H new ATOM 0 HD2 HIS A 17 11.151 9.285 -2.534 1.00 0.00 H new ATOM 0 HE1 HIS A 17 8.253 12.221 -1.639 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.773 11.785 -1.796 1.00 0.00 H new ATOM 268 N HIS A 18 10.275 6.482 -5.212 1.00 0.00 N ATOM 269 CA HIS A 18 11.567 6.285 -5.863 1.00 0.00 C ATOM 270 C HIS A 18 11.374 5.862 -7.315 1.00 0.00 C ATOM 271 O HIS A 18 11.793 6.560 -8.238 1.00 0.00 O ATOM 272 CB HIS A 18 12.364 5.209 -5.122 1.00 0.00 C ATOM 273 CG HIS A 18 13.819 5.317 -5.487 1.00 0.00 C ATOM 274 ND1 HIS A 18 14.275 5.104 -6.779 1.00 0.00 N ATOM 275 CD2 HIS A 18 14.932 5.614 -4.741 1.00 0.00 C ATOM 276 CE1 HIS A 18 15.610 5.274 -6.771 1.00 0.00 C ATOM 277 NE2 HIS A 18 16.062 5.586 -5.554 1.00 0.00 N ATOM 0 H HIS A 18 9.871 5.637 -4.807 1.00 0.00 H new ATOM 0 HA HIS A 18 12.114 7.228 -5.838 1.00 0.00 H new ATOM 0 HB2 HIS A 18 12.239 5.326 -4.046 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.986 4.220 -5.381 1.00 0.00 H new ATOM 0 HD2 HIS A 18 14.931 5.836 -3.684 1.00 0.00 H new ATOM 0 HE1 HIS A 18 16.239 5.171 -7.643 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.028 5.765 -5.279 1.00 0.00 H new ATOM 285 N PHE A 19 10.738 4.711 -7.507 1.00 0.00 N ATOM 286 CA PHE A 19 10.492 4.196 -8.846 1.00 0.00 C ATOM 287 C PHE A 19 9.960 5.301 -9.754 1.00 0.00 C ATOM 288 O PHE A 19 10.595 5.654 -10.748 1.00 0.00 O ATOM 289 CB PHE A 19 9.479 3.050 -8.776 1.00 0.00 C ATOM 290 CG PHE A 19 10.187 1.764 -8.414 1.00 0.00 C ATOM 291 CD1 PHE A 19 10.877 1.663 -7.200 1.00 0.00 C ATOM 292 CD2 PHE A 19 10.154 0.674 -9.293 1.00 0.00 C ATOM 293 CE1 PHE A 19 11.533 0.472 -6.865 1.00 0.00 C ATOM 294 CE2 PHE A 19 10.810 -0.517 -8.957 1.00 0.00 C ATOM 295 CZ PHE A 19 11.499 -0.617 -7.743 1.00 0.00 C ATOM 0 H PHE A 19 10.385 4.120 -6.754 1.00 0.00 H new ATOM 0 HA PHE A 19 11.431 3.828 -9.260 1.00 0.00 H new ATOM 0 HB2 PHE A 19 8.712 3.275 -8.035 1.00 0.00 H new ATOM 0 HB3 PHE A 19 8.973 2.940 -9.735 1.00 0.00 H new ATOM 0 HD1 PHE A 19 10.903 2.503 -6.522 1.00 0.00 H new ATOM 0 HD2 PHE A 19 9.623 0.752 -10.230 1.00 0.00 H new ATOM 0 HE1 PHE A 19 12.065 0.394 -5.929 1.00 0.00 H new ATOM 0 HE2 PHE A 19 10.784 -1.358 -9.634 1.00 0.00 H new ATOM 0 HZ PHE A 19 12.005 -1.535 -7.484 1.00 0.00 H new