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 X(o=0,f=-0.087) USER MOD Single : A 10 ASN : amide:sc= -0.0132 X(o=-0.013,f=-0.31) USER MOD Single : A 13 SER OG : rot 75:sc= -0.653 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.0605 X(o=-0.06,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -6.214 -3.556 7.890 1.00 0.00 N ATOM 54 CA LEU A 4 -4.788 -3.765 7.654 1.00 0.00 C ATOM 55 C LEU A 4 -4.439 -3.496 6.192 1.00 0.00 C ATOM 56 O LEU A 4 -3.273 -3.302 5.849 1.00 0.00 O ATOM 57 CB LEU A 4 -4.408 -5.206 8.016 1.00 0.00 C ATOM 58 CG LEU A 4 -2.899 -5.298 8.286 1.00 0.00 C ATOM 59 CD1 LEU A 4 -2.616 -4.978 9.756 1.00 0.00 C ATOM 60 CD2 LEU A 4 -2.410 -6.715 7.974 1.00 0.00 C ATOM 0 HA LEU A 4 -4.228 -3.071 8.281 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.964 -5.527 8.897 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.682 -5.879 7.203 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.377 -4.581 7.652 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.544 -5.044 9.943 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.962 -3.969 9.982 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.140 -5.692 10.391 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.339 -6.781 8.165 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.936 -7.429 8.607 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.606 -6.945 6.927 1.00 0.00 H new ATOM 72 N ILE A 5 -5.456 -3.489 5.337 1.00 0.00 N ATOM 73 CA ILE A 5 -5.245 -3.246 3.918 1.00 0.00 C ATOM 74 C ILE A 5 -4.873 -1.785 3.655 1.00 0.00 C ATOM 75 O ILE A 5 -4.054 -1.499 2.783 1.00 0.00 O ATOM 76 CB ILE A 5 -6.504 -3.611 3.125 1.00 0.00 C ATOM 77 CG1 ILE A 5 -7.138 -4.869 3.727 1.00 0.00 C ATOM 78 CG2 ILE A 5 -6.130 -3.877 1.666 1.00 0.00 C ATOM 79 CD1 ILE A 5 -8.288 -5.340 2.834 1.00 0.00 C ATOM 0 H ILE A 5 -6.428 -3.648 5.601 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.417 -3.875 3.591 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.215 -2.786 3.172 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.390 -5.657 3.820 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.506 -4.658 4.731 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.026 -4.137 1.102 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.678 -2.983 1.237 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.419 -4.702 1.617 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.739 -6.235 3.263 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.039 -4.554 2.763 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.906 -5.567 1.839 1.00 0.00 H new ATOM 91 N PRO A 6 -5.455 -0.863 4.382 1.00 0.00 N ATOM 92 CA PRO A 6 -5.170 0.594 4.206 1.00 0.00 C ATOM 93 C PRO A 6 -3.684 0.913 4.371 1.00 0.00 C ATOM 94 O PRO A 6 -3.172 1.854 3.767 1.00 0.00 O ATOM 95 CB PRO A 6 -6.005 1.273 5.301 1.00 0.00 C ATOM 96 CG PRO A 6 -7.064 0.282 5.660 1.00 0.00 C ATOM 97 CD PRO A 6 -6.444 -1.096 5.446 1.00 0.00 C ATOM 0 HA PRO A 6 -5.424 0.940 3.204 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.391 1.523 6.166 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.443 2.204 4.941 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.383 0.410 6.695 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.948 0.413 5.036 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.975 -1.471 6.356 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.191 -1.831 5.146 1.00 0.00 H new ATOM 105 N HIS A 7 -3.003 0.123 5.195 1.00 0.00 N ATOM 106 CA HIS A 7 -1.579 0.332 5.432 1.00 0.00 C ATOM 107 C HIS A 7 -0.751 -0.242 4.287 1.00 0.00 C ATOM 108 O HIS A 7 0.236 0.357 3.862 1.00 0.00 O ATOM 109 CB HIS A 7 -1.166 -0.336 6.746 1.00 0.00 C ATOM 110 CG HIS A 7 0.223 0.106 7.116 1.00 0.00 C ATOM 111 ND1 HIS A 7 1.346 -0.639 6.792 1.00 0.00 N ATOM 112 CD2 HIS A 7 0.686 1.214 7.779 1.00 0.00 C ATOM 113 CE1 HIS A 7 2.421 0.025 7.257 1.00 0.00 C ATOM 114 NE2 HIS A 7 2.074 1.161 7.868 1.00 0.00 N ATOM 0 H HIS A 7 -3.409 -0.661 5.706 1.00 0.00 H new ATOM 0 HA HIS A 7 -1.395 1.405 5.494 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -1.867 -0.071 7.538 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -1.199 -1.420 6.641 1.00 0.00 H new ATOM 0 HD2 HIS A 7 0.067 2.007 8.172 1.00 0.00 H new ATOM 0 HE1 HIS A 7 3.439 -0.319 7.149 1.00 0.00 H new ATOM 0 HE2 HIS A 7 2.693 1.843 8.306 1.00 0.00 H new ATOM 122 N ALA A 8 -1.160 -1.406 3.795 1.00 0.00 N ATOM 123 CA ALA A 8 -0.446 -2.054 2.699 1.00 0.00 C ATOM 124 C ALA A 8 -0.419 -1.158 1.466 1.00 0.00 C ATOM 125 O ALA A 8 0.638 -0.927 0.878 1.00 0.00 O ATOM 126 CB ALA A 8 -1.122 -3.381 2.350 1.00 0.00 C ATOM 0 H ALA A 8 -1.975 -1.917 4.133 1.00 0.00 H new ATOM 0 HA ALA A 8 0.579 -2.238 3.020 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.584 -3.859 1.531 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.112 -4.035 3.222 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.153 -3.196 2.048 1.00 0.00 H new ATOM 132 N ILE A 9 -1.587 -0.657 1.078 1.00 0.00 N ATOM 133 CA ILE A 9 -1.687 0.211 -0.091 1.00 0.00 C ATOM 134 C ILE A 9 -0.745 1.403 0.039 1.00 0.00 C ATOM 135 O ILE A 9 -0.077 1.786 -0.922 1.00 0.00 O ATOM 136 CB ILE A 9 -3.125 0.708 -0.248 1.00 0.00 C ATOM 137 CG1 ILE A 9 -4.067 -0.493 -0.372 1.00 0.00 C ATOM 138 CG2 ILE A 9 -3.233 1.573 -1.506 1.00 0.00 C ATOM 139 CD1 ILE A 9 -5.514 -0.026 -0.203 1.00 0.00 C ATOM 0 H ILE A 9 -2.473 -0.835 1.552 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.402 -0.364 -0.972 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.402 1.301 0.624 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.939 -0.970 -1.343 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.824 -1.239 0.384 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.258 1.927 -1.617 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.562 2.427 -1.419 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.956 0.982 -2.379 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.185 -0.881 -0.291 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.636 0.432 0.779 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.753 0.704 -0.976 1.00 0.00 H new ATOM 151 N ASN A 10 -0.701 1.990 1.230 1.00 0.00 N ATOM 152 CA ASN A 10 0.159 3.143 1.472 1.00 0.00 C ATOM 153 C ASN A 10 1.621 2.794 1.211 1.00 0.00 C ATOM 154 O ASN A 10 2.306 3.478 0.450 1.00 0.00 O ATOM 155 CB ASN A 10 -0.002 3.618 2.918 1.00 0.00 C ATOM 156 CG ASN A 10 0.808 4.890 3.143 1.00 0.00 C ATOM 157 OD1 ASN A 10 2.005 4.825 3.419 1.00 0.00 O ATOM 158 ND2 ASN A 10 0.221 6.052 3.041 1.00 0.00 N ATOM 0 H ASN A 10 -1.246 1.689 2.038 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.137 3.939 0.789 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.054 3.804 3.133 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.331 2.839 3.604 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.755 6.908 3.190 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.772 6.104 2.812 1.00 0.00 H new ATOM 165 N ALA A 11 2.094 1.729 1.850 1.00 0.00 N ATOM 166 CA ALA A 11 3.479 1.301 1.683 1.00 0.00 C ATOM 167 C ALA A 11 3.854 1.236 0.205 1.00 0.00 C ATOM 168 O ALA A 11 4.917 1.708 -0.195 1.00 0.00 O ATOM 169 CB ALA A 11 3.682 -0.074 2.323 1.00 0.00 C ATOM 0 H ALA A 11 1.544 1.150 2.484 1.00 0.00 H new ATOM 0 HA ALA A 11 4.122 2.031 2.174 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.718 -0.386 2.194 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.450 -0.018 3.386 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.023 -0.799 1.845 1.00 0.00 H new ATOM 175 N VAL A 12 2.978 0.645 -0.601 1.00 0.00 N ATOM 176 CA VAL A 12 3.234 0.521 -2.031 1.00 0.00 C ATOM 177 C VAL A 12 3.379 1.897 -2.674 1.00 0.00 C ATOM 178 O VAL A 12 4.365 2.170 -3.359 1.00 0.00 O ATOM 179 CB VAL A 12 2.090 -0.242 -2.703 1.00 0.00 C ATOM 180 CG1 VAL A 12 2.317 -0.278 -4.215 1.00 0.00 C ATOM 181 CG2 VAL A 12 2.048 -1.672 -2.160 1.00 0.00 C ATOM 0 H VAL A 12 2.091 0.247 -0.291 1.00 0.00 H new ATOM 0 HA VAL A 12 4.166 -0.028 -2.166 1.00 0.00 H new ATOM 0 HB VAL A 12 1.145 0.258 -2.491 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.502 -0.822 -4.692 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.350 0.740 -4.602 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.261 -0.778 -4.429 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.234 -2.218 -2.637 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.994 -2.170 -2.374 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.886 -1.647 -1.082 1.00 0.00 H new ATOM 191 N SER A 13 2.393 2.758 -2.451 1.00 0.00 N ATOM 192 CA SER A 13 2.423 4.102 -3.015 1.00 0.00 C ATOM 193 C SER A 13 3.769 4.769 -2.745 1.00 0.00 C ATOM 194 O SER A 13 4.114 5.767 -3.377 1.00 0.00 O ATOM 195 CB SER A 13 1.292 4.940 -2.412 1.00 0.00 C ATOM 196 OG SER A 13 0.307 4.072 -1.868 1.00 0.00 O ATOM 0 H SER A 13 1.568 2.552 -1.888 1.00 0.00 H new ATOM 0 HA SER A 13 2.285 4.032 -4.094 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.684 5.597 -1.635 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.849 5.579 -3.176 1.00 0.00 H new ATOM 0 HG SER A 13 0.633 3.695 -1.024 1.00 0.00 H new ATOM 202 N THR A 14 4.524 4.213 -1.804 1.00 0.00 N ATOM 203 CA THR A 14 5.830 4.767 -1.465 1.00 0.00 C ATOM 204 C THR A 14 6.868 4.344 -2.491 1.00 0.00 C ATOM 205 O THR A 14 7.751 5.117 -2.859 1.00 0.00 O ATOM 206 CB THR A 14 6.261 4.292 -0.076 1.00 0.00 C ATOM 207 OG1 THR A 14 5.143 4.326 0.801 1.00 0.00 O ATOM 208 CG2 THR A 14 7.364 5.205 0.462 1.00 0.00 C ATOM 0 H THR A 14 4.258 3.388 -1.267 1.00 0.00 H new ATOM 0 HA THR A 14 5.752 5.854 -1.465 1.00 0.00 H new ATOM 0 HB THR A 14 6.641 3.273 -0.143 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.416 4.020 1.691 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.668 4.864 1.451 1.00 0.00 H new ATOM 0 HG22 THR A 14 8.221 5.176 -0.211 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.990 6.227 0.530 1.00 0.00 H new ATOM 216 N LEU A 15 6.743 3.113 -2.952 1.00 0.00 N ATOM 217 CA LEU A 15 7.664 2.586 -3.947 1.00 0.00 C ATOM 218 C LEU A 15 7.612 3.455 -5.198 1.00 0.00 C ATOM 219 O LEU A 15 8.639 3.760 -5.801 1.00 0.00 O ATOM 220 CB LEU A 15 7.282 1.138 -4.295 1.00 0.00 C ATOM 221 CG LEU A 15 8.218 0.159 -3.573 1.00 0.00 C ATOM 222 CD1 LEU A 15 7.558 -1.220 -3.500 1.00 0.00 C ATOM 223 CD2 LEU A 15 9.542 0.045 -4.339 1.00 0.00 C ATOM 0 H LEU A 15 6.017 2.461 -2.656 1.00 0.00 H new ATOM 0 HA LEU A 15 8.677 2.596 -3.545 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.249 0.946 -4.005 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.345 0.986 -5.373 1.00 0.00 H new ATOM 0 HG LEU A 15 8.412 0.528 -2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.223 -1.915 -2.987 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.619 -1.145 -2.952 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.362 -1.583 -4.509 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.203 -0.651 -3.822 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.348 -0.320 -5.348 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.017 1.025 -4.392 1.00 0.00 H new ATOM 235 N VAL A 16 6.403 3.855 -5.573 1.00 0.00 N ATOM 236 CA VAL A 16 6.216 4.694 -6.742 1.00 0.00 C ATOM 237 C VAL A 16 6.702 6.113 -6.468 1.00 0.00 C ATOM 238 O VAL A 16 6.955 6.883 -7.394 1.00 0.00 O ATOM 239 CB VAL A 16 4.746 4.715 -7.134 1.00 0.00 C ATOM 240 CG1 VAL A 16 4.608 5.108 -8.608 1.00 0.00 C ATOM 241 CG2 VAL A 16 4.137 3.328 -6.915 1.00 0.00 C ATOM 0 H VAL A 16 5.542 3.611 -5.084 1.00 0.00 H new ATOM 0 HA VAL A 16 6.801 4.281 -7.563 1.00 0.00 H new ATOM 0 HB VAL A 16 4.221 5.444 -6.517 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.554 5.122 -8.884 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.036 6.098 -8.762 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.136 4.384 -9.229 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.084 3.344 -7.196 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.665 2.598 -7.528 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.228 3.053 -5.864 1.00 0.00 H new ATOM 251 N HIS A 17 6.830 6.453 -5.188 1.00 0.00 N ATOM 252 CA HIS A 17 7.284 7.781 -4.804 1.00 0.00 C ATOM 253 C HIS A 17 8.791 7.913 -5.001 1.00 0.00 C ATOM 254 O HIS A 17 9.257 8.774 -5.748 1.00 0.00 O ATOM 255 CB HIS A 17 6.934 8.056 -3.341 1.00 0.00 C ATOM 256 CG HIS A 17 7.230 9.495 -3.017 1.00 0.00 C ATOM 257 ND1 HIS A 17 6.409 10.531 -3.432 1.00 0.00 N ATOM 258 CD2 HIS A 17 8.256 10.085 -2.320 1.00 0.00 C ATOM 259 CE1 HIS A 17 6.948 11.680 -2.985 1.00 0.00 C ATOM 260 NE2 HIS A 17 8.075 11.466 -2.301 1.00 0.00 N ATOM 0 H HIS A 17 6.627 5.830 -4.406 1.00 0.00 H new ATOM 0 HA HIS A 17 6.780 8.509 -5.439 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.881 7.841 -3.161 1.00 0.00 H new ATOM 0 HB3 HIS A 17 7.509 7.399 -2.689 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.078 9.559 -1.857 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.521 12.657 -3.158 1.00 0.00 H new ATOM 0 HE2 HIS A 17 8.674 12.164 -1.860 1.00 0.00 H new ATOM 268 N HIS A 18 9.548 7.055 -4.323 1.00 0.00 N ATOM 269 CA HIS A 18 11.003 7.085 -4.428 1.00 0.00 C ATOM 270 C HIS A 18 11.454 6.600 -5.801 1.00 0.00 C ATOM 271 O HIS A 18 11.983 7.372 -6.601 1.00 0.00 O ATOM 272 CB HIS A 18 11.622 6.200 -3.345 1.00 0.00 C ATOM 273 CG HIS A 18 13.079 6.540 -3.187 1.00 0.00 C ATOM 274 ND1 HIS A 18 14.070 5.572 -3.193 1.00 0.00 N ATOM 275 CD2 HIS A 18 13.728 7.739 -3.016 1.00 0.00 C ATOM 276 CE1 HIS A 18 15.250 6.197 -3.032 1.00 0.00 C ATOM 277 NE2 HIS A 18 15.099 7.520 -2.919 1.00 0.00 N ATOM 0 H HIS A 18 9.181 6.336 -3.700 1.00 0.00 H new ATOM 0 HA HIS A 18 11.336 8.114 -4.293 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.100 6.346 -2.400 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.510 5.149 -3.612 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.247 8.705 -2.965 1.00 0.00 H new ATOM 0 HE1 HIS A 18 16.204 5.691 -2.998 1.00 0.00 H new ATOM 0 HE2 HIS A 18 15.831 8.219 -2.790 1.00 0.00 H new ATOM 285 N PHE A 19 11.241 5.315 -6.070 1.00 0.00 N ATOM 286 CA PHE A 19 11.629 4.738 -7.349 1.00 0.00 C ATOM 287 C PHE A 19 10.747 5.278 -8.470 1.00 0.00 C ATOM 288 O PHE A 19 11.237 5.932 -9.390 1.00 0.00 O ATOM 289 CB PHE A 19 11.505 3.215 -7.285 1.00 0.00 C ATOM 290 CG PHE A 19 12.653 2.645 -6.487 1.00 0.00 C ATOM 291 CD1 PHE A 19 12.565 2.564 -5.092 1.00 0.00 C ATOM 292 CD2 PHE A 19 13.806 2.197 -7.141 1.00 0.00 C ATOM 293 CE1 PHE A 19 13.629 2.035 -4.352 1.00 0.00 C ATOM 294 CE2 PHE A 19 14.871 1.669 -6.402 1.00 0.00 C ATOM 295 CZ PHE A 19 14.783 1.587 -5.008 1.00 0.00 C ATOM 0 H PHE A 19 10.804 4.659 -5.423 1.00 0.00 H new ATOM 0 HA PHE A 19 12.663 5.012 -7.556 1.00 0.00 H new ATOM 0 HB2 PHE A 19 10.556 2.937 -6.826 1.00 0.00 H new ATOM 0 HB3 PHE A 19 11.506 2.798 -8.292 1.00 0.00 H new ATOM 0 HD1 PHE A 19 11.676 2.910 -4.586 1.00 0.00 H new ATOM 0 HD2 PHE A 19 13.874 2.259 -8.217 1.00 0.00 H new ATOM 0 HE1 PHE A 19 13.560 1.972 -3.276 1.00 0.00 H new ATOM 0 HE2 PHE A 19 15.761 1.325 -6.908 1.00 0.00 H new ATOM 0 HZ PHE A 19 15.604 1.179 -4.438 1.00 0.00 H new