USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=2 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 HD1:sc= -0.1 X(o=-0.1,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.806 K(o=-0.81,f=-2.6!) USER MOD Single : A 13 SER OG : rot -96:sc= 1.12 USER MOD Single : A 14 THR OG1 : rot -90:sc= 0.877 USER MOD Single : A 17 HIS : no HD1:sc= -0.637 K(o=-0.64,f=-2.5!) USER MOD Single : A 18 HIS : no HD1:sc= -0.536 K(o=-0.54,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -6.255 -5.852 6.167 1.00 0.00 N ATOM 54 CA LEU A 4 -5.357 -4.723 6.391 1.00 0.00 C ATOM 55 C LEU A 4 -4.728 -4.265 5.078 1.00 0.00 C ATOM 56 O LEU A 4 -3.544 -3.931 5.031 1.00 0.00 O ATOM 57 CB LEU A 4 -4.254 -5.124 7.377 1.00 0.00 C ATOM 58 CG LEU A 4 -3.606 -3.866 7.975 1.00 0.00 C ATOM 59 CD1 LEU A 4 -4.385 -3.423 9.217 1.00 0.00 C ATOM 60 CD2 LEU A 4 -2.159 -4.175 8.371 1.00 0.00 C ATOM 0 HA LEU A 4 -5.936 -3.899 6.807 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.672 -5.742 8.172 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.500 -5.725 6.869 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.622 -3.068 7.233 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.922 -2.531 9.638 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.416 -3.201 8.940 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.373 -4.222 9.958 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.699 -3.282 8.795 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.147 -4.976 9.111 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.599 -4.487 7.489 1.00 0.00 H new ATOM 72 N ILE A 5 -5.526 -4.251 4.014 1.00 0.00 N ATOM 73 CA ILE A 5 -5.035 -3.833 2.711 1.00 0.00 C ATOM 74 C ILE A 5 -4.921 -2.309 2.620 1.00 0.00 C ATOM 75 O ILE A 5 -4.029 -1.793 1.948 1.00 0.00 O ATOM 76 CB ILE A 5 -5.957 -4.350 1.603 1.00 0.00 C ATOM 77 CG1 ILE A 5 -6.124 -5.865 1.742 1.00 0.00 C ATOM 78 CG2 ILE A 5 -5.340 -4.033 0.239 1.00 0.00 C ATOM 79 CD1 ILE A 5 -7.274 -6.335 0.849 1.00 0.00 C ATOM 0 H ILE A 5 -6.509 -4.523 4.031 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.040 -4.259 2.581 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.930 -3.867 1.687 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.200 -6.371 1.460 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.326 -6.126 2.781 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.995 -4.400 -0.551 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.218 -2.955 0.137 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.367 -4.518 0.158 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.394 -7.414 0.947 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.196 -5.839 1.152 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.053 -6.088 -0.189 1.00 0.00 H new ATOM 91 N PRO A 6 -5.799 -1.581 3.270 1.00 0.00 N ATOM 92 CA PRO A 6 -5.775 -0.087 3.240 1.00 0.00 C ATOM 93 C PRO A 6 -4.436 0.477 3.711 1.00 0.00 C ATOM 94 O PRO A 6 -3.804 1.269 3.013 1.00 0.00 O ATOM 95 CB PRO A 6 -6.910 0.324 4.188 1.00 0.00 C ATOM 96 CG PRO A 6 -7.806 -0.867 4.271 1.00 0.00 C ATOM 97 CD PRO A 6 -6.905 -2.087 4.100 1.00 0.00 C ATOM 0 HA PRO A 6 -5.904 0.300 2.229 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.523 0.594 5.171 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.446 1.193 3.806 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.326 -0.898 5.229 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.570 -0.835 3.494 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.549 -2.461 5.060 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.430 -2.909 3.613 1.00 0.00 H new ATOM 105 N HIS A 7 -4.011 0.063 4.901 1.00 0.00 N ATOM 106 CA HIS A 7 -2.748 0.533 5.457 1.00 0.00 C ATOM 107 C HIS A 7 -1.573 0.019 4.631 1.00 0.00 C ATOM 108 O HIS A 7 -0.525 0.661 4.559 1.00 0.00 O ATOM 109 CB HIS A 7 -2.606 0.054 6.904 1.00 0.00 C ATOM 110 CG HIS A 7 -1.540 0.858 7.598 1.00 0.00 C ATOM 111 ND1 HIS A 7 -1.844 1.895 8.467 1.00 0.00 N ATOM 112 CD2 HIS A 7 -0.169 0.790 7.562 1.00 0.00 C ATOM 113 CE1 HIS A 7 -0.682 2.404 8.914 1.00 0.00 C ATOM 114 NE2 HIS A 7 0.370 1.767 8.394 1.00 0.00 N ATOM 0 H HIS A 7 -4.519 -0.592 5.495 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.744 1.623 5.432 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.556 0.161 7.428 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.348 -1.005 6.924 1.00 0.00 H new ATOM 0 HD2 HIS A 7 0.404 0.086 6.977 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -0.609 3.228 9.609 1.00 0.00 H new ATOM 0 HE2 HIS A 7 1.357 1.956 8.569 1.00 0.00 H new ATOM 122 N ALA A 8 -1.754 -1.142 4.010 1.00 0.00 N ATOM 123 CA ALA A 8 -0.702 -1.733 3.193 1.00 0.00 C ATOM 124 C ALA A 8 -0.354 -0.819 2.022 1.00 0.00 C ATOM 125 O ALA A 8 0.807 -0.461 1.826 1.00 0.00 O ATOM 126 CB ALA A 8 -1.156 -3.094 2.664 1.00 0.00 C ATOM 0 H ALA A 8 -2.614 -1.689 4.057 1.00 0.00 H new ATOM 0 HA ALA A 8 0.185 -1.862 3.813 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.365 -3.530 2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.374 -3.756 3.502 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.053 -2.968 2.058 1.00 0.00 H new ATOM 132 N ILE A 9 -1.367 -0.447 1.246 1.00 0.00 N ATOM 133 CA ILE A 9 -1.155 0.424 0.095 1.00 0.00 C ATOM 134 C ILE A 9 -0.307 1.630 0.484 1.00 0.00 C ATOM 135 O ILE A 9 0.693 1.934 -0.167 1.00 0.00 O ATOM 136 CB ILE A 9 -2.501 0.901 -0.454 1.00 0.00 C ATOM 137 CG1 ILE A 9 -3.316 -0.308 -0.920 1.00 0.00 C ATOM 138 CG2 ILE A 9 -2.265 1.842 -1.636 1.00 0.00 C ATOM 139 CD1 ILE A 9 -4.774 0.108 -1.125 1.00 0.00 C ATOM 0 H ILE A 9 -2.336 -0.732 1.391 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.629 -0.143 -0.673 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.047 1.430 0.328 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.905 -0.701 -1.850 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.255 -1.108 -0.182 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.224 2.182 -2.027 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.682 2.702 -1.306 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.720 1.314 -2.419 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.355 -0.753 -1.457 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.182 0.480 -0.185 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.826 0.893 -1.879 1.00 0.00 H new ATOM 151 N ASN A 10 -0.711 2.314 1.550 1.00 0.00 N ATOM 152 CA ASN A 10 0.021 3.486 2.016 1.00 0.00 C ATOM 153 C ASN A 10 1.520 3.207 2.041 1.00 0.00 C ATOM 154 O ASN A 10 2.321 4.026 1.590 1.00 0.00 O ATOM 155 CB ASN A 10 -0.451 3.872 3.419 1.00 0.00 C ATOM 156 CG ASN A 10 0.129 5.227 3.810 1.00 0.00 C ATOM 157 OD1 ASN A 10 1.342 5.426 3.745 1.00 0.00 O ATOM 158 ND2 ASN A 10 -0.670 6.177 4.214 1.00 0.00 N ATOM 0 H ASN A 10 -1.535 2.079 2.104 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.172 4.309 1.328 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.540 3.911 3.447 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.141 3.113 4.138 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.289 7.086 4.476 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.675 6.010 4.267 1.00 0.00 H new ATOM 165 N ALA A 11 1.892 2.048 2.573 1.00 0.00 N ATOM 166 CA ALA A 11 3.297 1.671 2.654 1.00 0.00 C ATOM 167 C ALA A 11 3.913 1.588 1.261 1.00 0.00 C ATOM 168 O ALA A 11 4.847 2.322 0.941 1.00 0.00 O ATOM 169 CB ALA A 11 3.435 0.319 3.356 1.00 0.00 C ATOM 0 H ALA A 11 1.244 1.357 2.952 1.00 0.00 H new ATOM 0 HA ALA A 11 3.825 2.434 3.226 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.488 0.044 3.413 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.023 0.388 4.363 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.892 -0.440 2.793 1.00 0.00 H new ATOM 175 N VAL A 12 3.383 0.689 0.438 1.00 0.00 N ATOM 176 CA VAL A 12 3.890 0.517 -0.919 1.00 0.00 C ATOM 177 C VAL A 12 4.006 1.863 -1.626 1.00 0.00 C ATOM 178 O VAL A 12 4.892 2.064 -2.457 1.00 0.00 O ATOM 179 CB VAL A 12 2.956 -0.399 -1.711 1.00 0.00 C ATOM 180 CG1 VAL A 12 3.625 -0.794 -3.029 1.00 0.00 C ATOM 181 CG2 VAL A 12 2.664 -1.659 -0.892 1.00 0.00 C ATOM 0 H VAL A 12 2.609 0.073 0.684 1.00 0.00 H new ATOM 0 HA VAL A 12 4.881 0.066 -0.861 1.00 0.00 H new ATOM 0 HB VAL A 12 2.023 0.126 -1.919 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.959 -1.447 -3.594 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.836 0.102 -3.613 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.557 -1.319 -2.821 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.998 -2.313 -1.455 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.597 -2.183 -0.685 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.188 -1.380 0.048 1.00 0.00 H new ATOM 191 N SER A 13 3.106 2.783 -1.292 1.00 0.00 N ATOM 192 CA SER A 13 3.118 4.106 -1.903 1.00 0.00 C ATOM 193 C SER A 13 4.533 4.676 -1.923 1.00 0.00 C ATOM 194 O SER A 13 4.814 5.638 -2.638 1.00 0.00 O ATOM 195 CB SER A 13 2.193 5.043 -1.123 1.00 0.00 C ATOM 196 OG SER A 13 2.966 5.842 -0.237 1.00 0.00 O ATOM 0 H SER A 13 2.365 2.638 -0.607 1.00 0.00 H new ATOM 0 HA SER A 13 2.765 4.018 -2.930 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.637 5.679 -1.812 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.460 4.464 -0.562 1.00 0.00 H new ATOM 0 HG SER A 13 2.975 5.430 0.652 1.00 0.00 H new ATOM 202 N THR A 14 5.419 4.077 -1.135 1.00 0.00 N ATOM 203 CA THR A 14 6.802 4.534 -1.071 1.00 0.00 C ATOM 204 C THR A 14 7.524 4.232 -2.375 1.00 0.00 C ATOM 205 O THR A 14 8.333 5.025 -2.855 1.00 0.00 O ATOM 206 CB THR A 14 7.527 3.844 0.089 1.00 0.00 C ATOM 207 OG1 THR A 14 7.075 2.501 0.193 1.00 0.00 O ATOM 208 CG2 THR A 14 7.234 4.584 1.396 1.00 0.00 C ATOM 0 H THR A 14 5.206 3.280 -0.536 1.00 0.00 H new ATOM 0 HA THR A 14 6.803 5.612 -0.909 1.00 0.00 H new ATOM 0 HB THR A 14 8.601 3.856 -0.097 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.308 2.460 0.802 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.752 4.090 2.218 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.581 5.614 1.316 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.161 4.576 1.586 1.00 0.00 H new ATOM 216 N LEU A 15 7.218 3.078 -2.936 1.00 0.00 N ATOM 217 CA LEU A 15 7.830 2.654 -4.188 1.00 0.00 C ATOM 218 C LEU A 15 7.553 3.677 -5.288 1.00 0.00 C ATOM 219 O LEU A 15 8.467 4.114 -5.986 1.00 0.00 O ATOM 220 CB LEU A 15 7.272 1.282 -4.596 1.00 0.00 C ATOM 221 CG LEU A 15 8.260 0.174 -4.206 1.00 0.00 C ATOM 222 CD1 LEU A 15 7.516 -1.159 -4.092 1.00 0.00 C ATOM 223 CD2 LEU A 15 9.348 0.054 -5.279 1.00 0.00 C ATOM 0 H LEU A 15 6.549 2.414 -2.547 1.00 0.00 H new ATOM 0 HA LEU A 15 8.908 2.578 -4.047 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.312 1.112 -4.109 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.093 1.259 -5.671 1.00 0.00 H new ATOM 0 HG LEU A 15 8.717 0.421 -3.248 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.218 -1.945 -3.815 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.741 -1.079 -3.329 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.058 -1.403 -5.050 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.049 -0.733 -5.000 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.889 -0.191 -6.237 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.881 1.001 -5.364 1.00 0.00 H new ATOM 235 N VAL A 16 6.287 4.051 -5.437 1.00 0.00 N ATOM 236 CA VAL A 16 5.902 5.019 -6.456 1.00 0.00 C ATOM 237 C VAL A 16 6.616 6.349 -6.241 1.00 0.00 C ATOM 238 O VAL A 16 6.760 7.145 -7.168 1.00 0.00 O ATOM 239 CB VAL A 16 4.399 5.232 -6.425 1.00 0.00 C ATOM 240 CG1 VAL A 16 4.015 6.372 -7.372 1.00 0.00 C ATOM 241 CG2 VAL A 16 3.692 3.946 -6.860 1.00 0.00 C ATOM 0 H VAL A 16 5.515 3.701 -4.869 1.00 0.00 H new ATOM 0 HA VAL A 16 6.193 4.625 -7.430 1.00 0.00 H new ATOM 0 HB VAL A 16 4.095 5.491 -5.411 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.935 6.519 -7.345 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.514 7.289 -7.059 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.321 6.120 -8.387 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.613 4.099 -6.838 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.001 3.686 -7.872 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.958 3.137 -6.180 1.00 0.00 H new ATOM 251 N HIS A 17 7.059 6.583 -5.012 1.00 0.00 N ATOM 252 CA HIS A 17 7.755 7.821 -4.684 1.00 0.00 C ATOM 253 C HIS A 17 9.084 7.905 -5.428 1.00 0.00 C ATOM 254 O HIS A 17 9.341 8.867 -6.152 1.00 0.00 O ATOM 255 CB HIS A 17 8.004 7.897 -3.175 1.00 0.00 C ATOM 256 CG HIS A 17 8.261 9.326 -2.778 1.00 0.00 C ATOM 257 ND1 HIS A 17 9.040 10.178 -3.545 1.00 0.00 N ATOM 258 CD2 HIS A 17 7.848 10.066 -1.697 1.00 0.00 C ATOM 259 CE1 HIS A 17 9.071 11.370 -2.922 1.00 0.00 C ATOM 260 NE2 HIS A 17 8.361 11.356 -1.790 1.00 0.00 N ATOM 0 H HIS A 17 6.950 5.937 -4.231 1.00 0.00 H new ATOM 0 HA HIS A 17 7.129 8.659 -4.991 1.00 0.00 H new ATOM 0 HB2 HIS A 17 7.142 7.508 -2.634 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.857 7.275 -2.905 1.00 0.00 H new ATOM 0 HD2 HIS A 17 7.221 9.702 -0.897 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.605 12.233 -3.292 1.00 0.00 H new ATOM 0 HE2 HIS A 17 8.224 12.126 -1.135 1.00 0.00 H new ATOM 268 N HIS A 18 9.926 6.893 -5.243 1.00 0.00 N ATOM 269 CA HIS A 18 11.228 6.864 -5.900 1.00 0.00 C ATOM 270 C HIS A 18 11.096 6.363 -7.335 1.00 0.00 C ATOM 271 O HIS A 18 11.359 7.099 -8.286 1.00 0.00 O ATOM 272 CB HIS A 18 12.184 5.954 -5.123 1.00 0.00 C ATOM 273 CG HIS A 18 13.606 6.305 -5.465 1.00 0.00 C ATOM 274 ND1 HIS A 18 14.014 6.554 -6.766 1.00 0.00 N ATOM 275 CD2 HIS A 18 14.727 6.454 -4.686 1.00 0.00 C ATOM 276 CE1 HIS A 18 15.329 6.838 -6.733 1.00 0.00 C ATOM 277 NE2 HIS A 18 15.813 6.791 -5.489 1.00 0.00 N ATOM 0 H HIS A 18 9.732 6.088 -4.648 1.00 0.00 H new ATOM 0 HA HIS A 18 11.627 7.878 -5.919 1.00 0.00 H new ATOM 0 HB2 HIS A 18 12.019 6.067 -4.052 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.988 4.910 -5.368 1.00 0.00 H new ATOM 0 HD2 HIS A 18 14.761 6.329 -3.614 1.00 0.00 H new ATOM 0 HE1 HIS A 18 15.920 7.075 -7.605 1.00 0.00 H new ATOM 0 HE2 HIS A 18 16.773 6.965 -5.191 1.00 0.00 H new ATOM 285 N PHE A 19 10.686 5.107 -7.484 1.00 0.00 N ATOM 286 CA PHE A 19 10.522 4.519 -8.807 1.00 0.00 C ATOM 287 C PHE A 19 9.509 5.316 -9.624 1.00 0.00 C ATOM 288 O PHE A 19 9.320 5.054 -10.812 1.00 0.00 O ATOM 289 CB PHE A 19 10.051 3.068 -8.673 1.00 0.00 C ATOM 290 CG PHE A 19 11.236 2.171 -8.397 1.00 0.00 C ATOM 291 CD1 PHE A 19 11.854 2.194 -7.140 1.00 0.00 C ATOM 292 CD2 PHE A 19 11.717 1.317 -9.397 1.00 0.00 C ATOM 293 CE1 PHE A 19 12.951 1.363 -6.884 1.00 0.00 C ATOM 294 CE2 PHE A 19 12.815 0.486 -9.141 1.00 0.00 C ATOM 295 CZ PHE A 19 13.431 0.509 -7.885 1.00 0.00 C ATOM 0 H PHE A 19 10.463 4.481 -6.710 1.00 0.00 H new ATOM 0 HA PHE A 19 11.483 4.543 -9.322 1.00 0.00 H new ATOM 0 HB2 PHE A 19 9.324 2.985 -7.865 1.00 0.00 H new ATOM 0 HB3 PHE A 19 9.549 2.753 -9.588 1.00 0.00 H new ATOM 0 HD1 PHE A 19 11.484 2.853 -6.368 1.00 0.00 H new ATOM 0 HD2 PHE A 19 11.241 1.299 -10.366 1.00 0.00 H new ATOM 0 HE1 PHE A 19 13.427 1.380 -5.915 1.00 0.00 H new ATOM 0 HE2 PHE A 19 13.186 -0.172 -9.913 1.00 0.00 H new ATOM 0 HZ PHE A 19 14.277 -0.132 -7.687 1.00 0.00 H new