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= -0.594 K(o=-0.59,f=-1.7) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.066) USER MOD Single : A 13 SER OG : rot 180:sc= -0.42 USER MOD Single : A 14 THR OG1 : rot 50:sc= -0.348 USER MOD Single : A 17 HIS : no HD1:sc= -0.0987 X(o=-0.099,f=-0.22) USER MOD Single : A 18 HIS : no HD1:sc= -0.0814 X(o=-0.081,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -6.370 -2.852 8.456 1.00 0.00 N ATOM 54 CA LEU A 4 -4.949 -3.157 8.307 1.00 0.00 C ATOM 55 C LEU A 4 -4.557 -3.171 6.832 1.00 0.00 C ATOM 56 O LEU A 4 -3.378 -3.066 6.493 1.00 0.00 O ATOM 57 CB LEU A 4 -4.642 -4.522 8.933 1.00 0.00 C ATOM 58 CG LEU A 4 -3.138 -4.640 9.218 1.00 0.00 C ATOM 59 CD1 LEU A 4 -2.825 -4.067 10.603 1.00 0.00 C ATOM 60 CD2 LEU A 4 -2.724 -6.114 9.176 1.00 0.00 C ATOM 0 HA LEU A 4 -4.373 -2.385 8.817 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.207 -4.643 9.857 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.957 -5.320 8.260 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.586 -4.081 8.462 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.756 -4.154 10.800 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.116 -3.017 10.637 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.379 -4.622 11.360 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.656 -6.198 9.378 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.281 -6.670 9.930 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.940 -6.525 8.190 1.00 0.00 H new ATOM 72 N ILE A 5 -5.553 -3.305 5.961 1.00 0.00 N ATOM 73 CA ILE A 5 -5.300 -3.334 4.529 1.00 0.00 C ATOM 74 C ILE A 5 -4.919 -1.949 4.004 1.00 0.00 C ATOM 75 O ILE A 5 -4.075 -1.830 3.117 1.00 0.00 O ATOM 76 CB ILE A 5 -6.538 -3.847 3.783 1.00 0.00 C ATOM 77 CG1 ILE A 5 -7.202 -4.959 4.600 1.00 0.00 C ATOM 78 CG2 ILE A 5 -6.121 -4.397 2.419 1.00 0.00 C ATOM 79 CD1 ILE A 5 -8.343 -5.576 3.788 1.00 0.00 C ATOM 0 H ILE A 5 -6.535 -3.394 6.222 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.463 -4.010 4.352 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.243 -3.027 3.644 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.469 -5.724 4.857 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.585 -4.557 5.538 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.001 -4.761 1.889 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.649 -3.606 1.837 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.416 -5.216 2.557 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.816 -6.368 4.369 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.080 -4.808 3.554 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.947 -5.993 2.862 1.00 0.00 H new ATOM 91 N PRO A 6 -5.520 -0.907 4.525 1.00 0.00 N ATOM 92 CA PRO A 6 -5.228 0.490 4.083 1.00 0.00 C ATOM 93 C PRO A 6 -3.745 0.832 4.206 1.00 0.00 C ATOM 94 O PRO A 6 -3.242 1.718 3.514 1.00 0.00 O ATOM 95 CB PRO A 6 -6.076 1.362 5.020 1.00 0.00 C ATOM 96 CG PRO A 6 -7.150 0.460 5.533 1.00 0.00 C ATOM 97 CD PRO A 6 -6.539 -0.938 5.587 1.00 0.00 C ATOM 0 HA PRO A 6 -5.466 0.643 3.030 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.475 1.762 5.837 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.499 2.215 4.488 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.486 0.777 6.520 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.021 0.480 4.878 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.097 -1.146 6.562 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.286 -1.710 5.404 1.00 0.00 H new ATOM 105 N HIS A 7 -3.050 0.125 5.091 1.00 0.00 N ATOM 106 CA HIS A 7 -1.626 0.361 5.296 1.00 0.00 C ATOM 107 C HIS A 7 -0.814 -0.249 4.157 1.00 0.00 C ATOM 108 O HIS A 7 0.198 0.309 3.735 1.00 0.00 O ATOM 109 CB HIS A 7 -1.181 -0.248 6.626 1.00 0.00 C ATOM 110 CG HIS A 7 0.188 0.266 6.982 1.00 0.00 C ATOM 111 ND1 HIS A 7 1.324 -0.122 6.291 1.00 0.00 N ATOM 112 CD2 HIS A 7 0.618 1.136 7.953 1.00 0.00 C ATOM 113 CE1 HIS A 7 2.374 0.507 6.850 1.00 0.00 C ATOM 114 NE2 HIS A 7 1.998 1.286 7.867 1.00 0.00 N ATOM 0 H HIS A 7 -3.447 -0.612 5.674 1.00 0.00 H new ATOM 0 HA HIS A 7 -1.454 1.437 5.315 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -1.892 0.008 7.411 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -1.165 -1.335 6.553 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -0.018 1.629 8.674 1.00 0.00 H new ATOM 0 HE1 HIS A 7 3.395 0.395 6.517 1.00 0.00 H new ATOM 0 HE2 HIS A 7 2.595 1.867 8.455 1.00 0.00 H new ATOM 122 N ALA A 8 -1.267 -1.398 3.666 1.00 0.00 N ATOM 123 CA ALA A 8 -0.576 -2.077 2.578 1.00 0.00 C ATOM 124 C ALA A 8 -0.500 -1.178 1.346 1.00 0.00 C ATOM 125 O ALA A 8 0.551 -1.057 0.718 1.00 0.00 O ATOM 126 CB ALA A 8 -1.308 -3.371 2.221 1.00 0.00 C ATOM 0 H ALA A 8 -2.104 -1.875 4.002 1.00 0.00 H new ATOM 0 HA ALA A 8 0.437 -2.311 2.907 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.785 -3.872 1.407 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.336 -4.026 3.092 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.326 -3.139 1.909 1.00 0.00 H new ATOM 132 N ILE A 9 -1.621 -0.549 1.010 1.00 0.00 N ATOM 133 CA ILE A 9 -1.669 0.337 -0.147 1.00 0.00 C ATOM 134 C ILE A 9 -0.608 1.426 -0.032 1.00 0.00 C ATOM 135 O ILE A 9 0.060 1.761 -1.008 1.00 0.00 O ATOM 136 CB ILE A 9 -3.053 0.978 -0.258 1.00 0.00 C ATOM 137 CG1 ILE A 9 -4.132 -0.096 -0.076 1.00 0.00 C ATOM 138 CG2 ILE A 9 -3.208 1.630 -1.634 1.00 0.00 C ATOM 139 CD1 ILE A 9 -3.860 -1.271 -1.021 1.00 0.00 C ATOM 0 H ILE A 9 -2.502 -0.635 1.518 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.471 -0.254 -1.042 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.162 1.737 0.517 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.142 -0.443 0.957 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.116 0.326 -0.280 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.195 2.086 -1.711 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.443 2.396 -1.762 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.097 0.873 -2.410 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.630 -2.031 -0.887 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.873 -0.919 -2.052 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.884 -1.700 -0.796 1.00 0.00 H new ATOM 151 N ASN A 10 -0.458 1.974 1.171 1.00 0.00 N ATOM 152 CA ASN A 10 0.526 3.025 1.402 1.00 0.00 C ATOM 153 C ASN A 10 1.929 2.528 1.072 1.00 0.00 C ATOM 154 O ASN A 10 2.687 3.200 0.372 1.00 0.00 O ATOM 155 CB ASN A 10 0.473 3.476 2.864 1.00 0.00 C ATOM 156 CG ASN A 10 1.500 4.577 3.107 1.00 0.00 C ATOM 157 OD1 ASN A 10 1.523 5.576 2.387 1.00 0.00 O ATOM 158 ND2 ASN A 10 2.356 4.455 4.084 1.00 0.00 N ATOM 0 H ASN A 10 -1.000 1.710 1.994 1.00 0.00 H new ATOM 0 HA ASN A 10 0.290 3.868 0.752 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.526 3.839 3.105 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.672 2.630 3.522 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.045 5.188 4.252 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.336 3.627 4.679 1.00 0.00 H new ATOM 165 N ALA A 11 2.269 1.349 1.583 1.00 0.00 N ATOM 166 CA ALA A 11 3.586 0.773 1.335 1.00 0.00 C ATOM 167 C ALA A 11 3.907 0.791 -0.156 1.00 0.00 C ATOM 168 O ALA A 11 5.060 0.959 -0.551 1.00 0.00 O ATOM 169 CB ALA A 11 3.631 -0.667 1.853 1.00 0.00 C ATOM 0 H ALA A 11 1.657 0.778 2.166 1.00 0.00 H new ATOM 0 HA ALA A 11 4.330 1.372 1.861 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.617 -1.091 1.664 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.432 -0.675 2.925 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.876 -1.262 1.339 1.00 0.00 H new ATOM 175 N VAL A 12 2.879 0.614 -0.978 1.00 0.00 N ATOM 176 CA VAL A 12 3.061 0.608 -2.421 1.00 0.00 C ATOM 177 C VAL A 12 3.225 2.031 -2.950 1.00 0.00 C ATOM 178 O VAL A 12 4.165 2.323 -3.688 1.00 0.00 O ATOM 179 CB VAL A 12 1.859 -0.055 -3.095 1.00 0.00 C ATOM 180 CG1 VAL A 12 2.106 -0.151 -4.602 1.00 0.00 C ATOM 181 CG2 VAL A 12 1.664 -1.460 -2.521 1.00 0.00 C ATOM 0 H VAL A 12 1.917 0.474 -0.670 1.00 0.00 H new ATOM 0 HA VAL A 12 3.964 0.043 -2.651 1.00 0.00 H new ATOM 0 HB VAL A 12 0.965 0.541 -2.911 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.249 -0.624 -5.082 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.246 0.849 -5.012 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.000 -0.747 -4.787 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.807 -1.933 -3.001 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.558 -2.056 -2.705 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.487 -1.393 -1.447 1.00 0.00 H new ATOM 191 N SER A 13 2.302 2.909 -2.570 1.00 0.00 N ATOM 192 CA SER A 13 2.351 4.297 -3.015 1.00 0.00 C ATOM 193 C SER A 13 3.679 4.943 -2.627 1.00 0.00 C ATOM 194 O SER A 13 4.096 5.934 -3.226 1.00 0.00 O ATOM 195 CB SER A 13 1.187 5.078 -2.396 1.00 0.00 C ATOM 196 OG SER A 13 0.209 4.161 -1.922 1.00 0.00 O ATOM 0 H SER A 13 1.516 2.686 -1.959 1.00 0.00 H new ATOM 0 HA SER A 13 2.265 4.318 -4.101 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.546 5.701 -1.577 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.748 5.747 -3.136 1.00 0.00 H new ATOM 0 HG SER A 13 -0.537 4.656 -1.523 1.00 0.00 H new ATOM 202 N THR A 14 4.337 4.373 -1.624 1.00 0.00 N ATOM 203 CA THR A 14 5.618 4.903 -1.169 1.00 0.00 C ATOM 204 C THR A 14 6.726 4.506 -2.131 1.00 0.00 C ATOM 205 O THR A 14 7.659 5.269 -2.380 1.00 0.00 O ATOM 206 CB THR A 14 5.938 4.377 0.237 1.00 0.00 C ATOM 207 OG1 THR A 14 5.385 3.077 0.388 1.00 0.00 O ATOM 208 CG2 THR A 14 5.337 5.312 1.289 1.00 0.00 C ATOM 0 H THR A 14 4.010 3.552 -1.114 1.00 0.00 H new ATOM 0 HA THR A 14 5.551 5.990 -1.137 1.00 0.00 H new ATOM 0 HB THR A 14 7.019 4.335 0.371 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.644 2.521 -0.376 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.567 4.934 2.285 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.760 6.310 1.173 1.00 0.00 H new ATOM 0 HG23 THR A 14 4.256 5.359 1.159 1.00 0.00 H new ATOM 216 N LEU A 15 6.610 3.305 -2.667 1.00 0.00 N ATOM 217 CA LEU A 15 7.594 2.794 -3.609 1.00 0.00 C ATOM 218 C LEU A 15 7.616 3.659 -4.867 1.00 0.00 C ATOM 219 O LEU A 15 8.678 4.079 -5.327 1.00 0.00 O ATOM 220 CB LEU A 15 7.253 1.342 -3.976 1.00 0.00 C ATOM 221 CG LEU A 15 8.098 0.373 -3.137 1.00 0.00 C ATOM 222 CD1 LEU A 15 7.400 -0.987 -3.066 1.00 0.00 C ATOM 223 CD2 LEU A 15 9.476 0.199 -3.783 1.00 0.00 C ATOM 0 H LEU A 15 5.843 2.663 -2.467 1.00 0.00 H new ATOM 0 HA LEU A 15 8.580 2.825 -3.146 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.193 1.155 -3.804 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.439 1.174 -5.037 1.00 0.00 H new ATOM 0 HG LEU A 15 8.215 0.778 -2.132 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.001 -1.674 -2.470 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.419 -0.869 -2.605 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.282 -1.388 -4.073 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.074 -0.489 -3.185 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.358 -0.203 -4.789 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.978 1.165 -3.835 1.00 0.00 H new ATOM 235 N VAL A 16 6.434 3.923 -5.416 1.00 0.00 N ATOM 236 CA VAL A 16 6.325 4.739 -6.617 1.00 0.00 C ATOM 237 C VAL A 16 6.825 6.156 -6.355 1.00 0.00 C ATOM 238 O VAL A 16 7.106 6.907 -7.289 1.00 0.00 O ATOM 239 CB VAL A 16 4.878 4.784 -7.084 1.00 0.00 C ATOM 240 CG1 VAL A 16 4.821 5.174 -8.564 1.00 0.00 C ATOM 241 CG2 VAL A 16 4.235 3.408 -6.893 1.00 0.00 C ATOM 0 H VAL A 16 5.544 3.585 -5.050 1.00 0.00 H new ATOM 0 HA VAL A 16 6.943 4.290 -7.394 1.00 0.00 H new ATOM 0 HB VAL A 16 4.335 5.524 -6.497 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.782 5.204 -8.892 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.273 6.157 -8.699 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.367 4.439 -9.155 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.198 3.441 -7.228 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.781 2.667 -7.477 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.267 3.135 -5.838 1.00 0.00 H new ATOM 251 N HIS A 17 6.934 6.515 -5.081 1.00 0.00 N ATOM 252 CA HIS A 17 7.399 7.846 -4.709 1.00 0.00 C ATOM 253 C HIS A 17 8.829 8.067 -5.193 1.00 0.00 C ATOM 254 O HIS A 17 9.068 8.855 -6.110 1.00 0.00 O ATOM 255 CB HIS A 17 7.341 8.015 -3.188 1.00 0.00 C ATOM 256 CG HIS A 17 7.378 9.478 -2.842 1.00 0.00 C ATOM 257 ND1 HIS A 17 6.499 10.393 -3.399 1.00 0.00 N ATOM 258 CD2 HIS A 17 8.184 10.200 -1.996 1.00 0.00 C ATOM 259 CE1 HIS A 17 6.793 11.602 -2.887 1.00 0.00 C ATOM 260 NE2 HIS A 17 7.812 11.541 -2.026 1.00 0.00 N ATOM 0 H HIS A 17 6.708 5.908 -4.293 1.00 0.00 H new ATOM 0 HA HIS A 17 6.749 8.583 -5.181 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.431 7.561 -2.796 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.181 7.499 -2.722 1.00 0.00 H new ATOM 0 HD2 HIS A 17 8.985 9.790 -1.398 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.269 12.511 -3.141 1.00 0.00 H new ATOM 0 HE2 HIS A 17 8.228 12.311 -1.503 1.00 0.00 H new ATOM 268 N HIS A 18 9.775 7.369 -4.574 1.00 0.00 N ATOM 269 CA HIS A 18 11.176 7.495 -4.947 1.00 0.00 C ATOM 270 C HIS A 18 11.491 6.604 -6.147 1.00 0.00 C ATOM 271 O HIS A 18 11.864 7.093 -7.214 1.00 0.00 O ATOM 272 CB HIS A 18 12.061 7.101 -3.758 1.00 0.00 C ATOM 273 CG HIS A 18 12.379 8.321 -2.936 1.00 0.00 C ATOM 274 ND1 HIS A 18 11.541 9.424 -2.895 1.00 0.00 N ATOM 275 CD2 HIS A 18 13.440 8.626 -2.119 1.00 0.00 C ATOM 276 CE1 HIS A 18 12.106 10.333 -2.081 1.00 0.00 C ATOM 277 NE2 HIS A 18 13.265 9.897 -1.581 1.00 0.00 N ATOM 0 H HIS A 18 9.596 6.712 -3.814 1.00 0.00 H new ATOM 0 HA HIS A 18 11.376 8.531 -5.222 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.551 6.359 -3.143 1.00 0.00 H new ATOM 0 HB3 HIS A 18 12.982 6.641 -4.115 1.00 0.00 H new ATOM 0 HD2 HIS A 18 14.282 7.978 -1.924 1.00 0.00 H new ATOM 0 HE1 HIS A 18 11.675 11.298 -1.859 1.00 0.00 H new ATOM 0 HE2 HIS A 18 13.888 10.390 -0.942 1.00 0.00 H new ATOM 285 N PHE A 19 11.335 5.297 -5.964 1.00 0.00 N ATOM 286 CA PHE A 19 11.604 4.349 -7.035 1.00 0.00 C ATOM 287 C PHE A 19 10.624 4.553 -8.187 1.00 0.00 C ATOM 288 O PHE A 19 10.829 4.030 -9.283 1.00 0.00 O ATOM 289 CB PHE A 19 11.481 2.920 -6.502 1.00 0.00 C ATOM 290 CG PHE A 19 12.732 2.552 -5.737 1.00 0.00 C ATOM 291 CD1 PHE A 19 12.971 3.111 -4.475 1.00 0.00 C ATOM 292 CD2 PHE A 19 13.653 1.654 -6.291 1.00 0.00 C ATOM 293 CE1 PHE A 19 14.130 2.771 -3.768 1.00 0.00 C ATOM 294 CE2 PHE A 19 14.812 1.314 -5.583 1.00 0.00 C ATOM 295 CZ PHE A 19 15.050 1.873 -4.321 1.00 0.00 C ATOM 0 H PHE A 19 11.026 4.874 -5.089 1.00 0.00 H new ATOM 0 HA PHE A 19 12.617 4.515 -7.403 1.00 0.00 H new ATOM 0 HB2 PHE A 19 10.609 2.837 -5.853 1.00 0.00 H new ATOM 0 HB3 PHE A 19 11.331 2.225 -7.328 1.00 0.00 H new ATOM 0 HD1 PHE A 19 12.261 3.804 -4.048 1.00 0.00 H new ATOM 0 HD2 PHE A 19 13.469 1.224 -7.264 1.00 0.00 H new ATOM 0 HE1 PHE A 19 14.315 3.202 -2.795 1.00 0.00 H new ATOM 0 HE2 PHE A 19 15.522 0.621 -6.010 1.00 0.00 H new ATOM 0 HZ PHE A 19 15.944 1.611 -3.774 1.00 0.00 H new