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 HD1:sc= -2.24! C(o=-2.2!,f=-4.3!) USER MOD Single : A 10 ASN :FLIP amide:sc= -1.07 F(o=-2.1!,f=-1.1) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -78:sc= -0.518! USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 18 HIS : no HD1:sc= -0.0251 X(o=-0.025,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -7.026 -3.792 7.514 1.00 0.00 N ATOM 54 CA LEU A 4 -5.575 -3.972 7.533 1.00 0.00 C ATOM 55 C LEU A 4 -5.006 -3.881 6.120 1.00 0.00 C ATOM 56 O LEU A 4 -3.793 -3.776 5.935 1.00 0.00 O ATOM 57 CB LEU A 4 -5.232 -5.338 8.142 1.00 0.00 C ATOM 58 CG LEU A 4 -3.813 -5.310 8.727 1.00 0.00 C ATOM 59 CD1 LEU A 4 -3.851 -4.768 10.160 1.00 0.00 C ATOM 60 CD2 LEU A 4 -3.237 -6.729 8.741 1.00 0.00 C ATOM 0 HA LEU A 4 -5.133 -3.181 8.139 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.951 -5.589 8.922 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.305 -6.114 7.380 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.187 -4.664 8.112 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.841 -4.751 10.569 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.258 -3.757 10.156 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.481 -5.410 10.775 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.229 -6.709 9.156 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.869 -7.372 9.353 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.202 -7.118 7.723 1.00 0.00 H new ATOM 72 N ILE A 5 -5.888 -3.927 5.127 1.00 0.00 N ATOM 73 CA ILE A 5 -5.464 -3.854 3.738 1.00 0.00 C ATOM 74 C ILE A 5 -5.022 -2.437 3.363 1.00 0.00 C ATOM 75 O ILE A 5 -4.083 -2.263 2.587 1.00 0.00 O ATOM 76 CB ILE A 5 -6.602 -4.299 2.813 1.00 0.00 C ATOM 77 CG1 ILE A 5 -7.345 -5.476 3.451 1.00 0.00 C ATOM 78 CG2 ILE A 5 -6.024 -4.733 1.466 1.00 0.00 C ATOM 79 CD1 ILE A 5 -8.390 -6.011 2.469 1.00 0.00 C ATOM 0 H ILE A 5 -6.896 -4.014 5.259 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.612 -4.523 3.616 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.293 -3.470 2.662 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.641 -6.265 3.715 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.828 -5.158 4.375 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.833 -5.050 0.808 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.493 -3.897 1.012 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.333 -5.563 1.617 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.920 -6.849 2.922 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.101 -5.221 2.227 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.895 -6.345 1.557 1.00 0.00 H new ATOM 91 N PRO A 6 -5.676 -1.430 3.887 1.00 0.00 N ATOM 92 CA PRO A 6 -5.333 -0.006 3.584 1.00 0.00 C ATOM 93 C PRO A 6 -3.870 0.312 3.889 1.00 0.00 C ATOM 94 O PRO A 6 -3.196 0.981 3.106 1.00 0.00 O ATOM 95 CB PRO A 6 -6.275 0.802 4.487 1.00 0.00 C ATOM 96 CG PRO A 6 -7.404 -0.122 4.806 1.00 0.00 C ATOM 97 CD PRO A 6 -6.808 -1.526 4.823 1.00 0.00 C ATOM 0 HA PRO A 6 -5.455 0.226 2.526 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.766 1.129 5.394 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.632 1.699 3.981 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.849 0.124 5.770 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.195 -0.043 4.060 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.479 -1.810 5.823 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.533 -2.274 4.501 1.00 0.00 H new ATOM 105 N HIS A 7 -3.389 -0.172 5.028 1.00 0.00 N ATOM 106 CA HIS A 7 -2.005 0.069 5.424 1.00 0.00 C ATOM 107 C HIS A 7 -1.046 -0.407 4.337 1.00 0.00 C ATOM 108 O HIS A 7 -0.046 0.249 4.046 1.00 0.00 O ATOM 109 CB HIS A 7 -1.700 -0.663 6.732 1.00 0.00 C ATOM 110 CG HIS A 7 -0.295 -0.348 7.168 1.00 0.00 C ATOM 111 ND1 HIS A 7 0.810 -0.681 6.401 1.00 0.00 N ATOM 112 CD2 HIS A 7 0.200 0.266 8.292 1.00 0.00 C ATOM 113 CE1 HIS A 7 1.904 -0.269 7.065 1.00 0.00 C ATOM 114 NE2 HIS A 7 1.589 0.316 8.224 1.00 0.00 N ATOM 0 H HIS A 7 -3.930 -0.729 5.689 1.00 0.00 H new ATOM 0 HA HIS A 7 -1.870 1.141 5.568 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.408 -0.361 7.504 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -1.817 -1.738 6.595 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -0.398 0.651 9.105 1.00 0.00 H new ATOM 0 HE1 HIS A 7 2.914 -0.396 6.705 1.00 0.00 H new ATOM 0 HE2 HIS A 7 2.229 0.714 8.911 1.00 0.00 H new ATOM 122 N ALA A 8 -1.358 -1.555 3.741 1.00 0.00 N ATOM 123 CA ALA A 8 -0.516 -2.111 2.689 1.00 0.00 C ATOM 124 C ALA A 8 -0.389 -1.132 1.526 1.00 0.00 C ATOM 125 O ALA A 8 0.695 -0.949 0.972 1.00 0.00 O ATOM 126 CB ALA A 8 -1.110 -3.428 2.186 1.00 0.00 C ATOM 0 H ALA A 8 -2.181 -2.113 3.967 1.00 0.00 H new ATOM 0 HA ALA A 8 0.475 -2.293 3.104 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.475 -3.837 1.400 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.170 -4.138 3.010 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.109 -3.248 1.788 1.00 0.00 H new ATOM 132 N ILE A 9 -1.502 -0.505 1.161 1.00 0.00 N ATOM 133 CA ILE A 9 -1.501 0.453 0.062 1.00 0.00 C ATOM 134 C ILE A 9 -0.505 1.578 0.330 1.00 0.00 C ATOM 135 O ILE A 9 0.450 1.767 -0.424 1.00 0.00 O ATOM 136 CB ILE A 9 -2.901 1.039 -0.120 1.00 0.00 C ATOM 137 CG1 ILE A 9 -3.935 -0.094 -0.101 1.00 0.00 C ATOM 138 CG2 ILE A 9 -2.978 1.780 -1.455 1.00 0.00 C ATOM 139 CD1 ILE A 9 -3.534 -1.181 -1.104 1.00 0.00 C ATOM 0 H ILE A 9 -2.410 -0.641 1.606 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.204 -0.068 -0.849 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.110 1.736 0.691 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.004 -0.518 0.901 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.921 0.297 -0.350 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.977 2.197 -1.583 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.244 2.586 -1.467 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.768 1.086 -2.269 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.272 -1.983 -1.086 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.488 -0.753 -2.105 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.557 -1.581 -0.835 1.00 0.00 H new ATOM 151 N ASN A 10 -0.736 2.323 1.407 1.00 0.00 N ATOM 152 CA ASN A 10 0.147 3.427 1.763 1.00 0.00 C ATOM 153 C ASN A 10 1.610 3.002 1.663 1.00 0.00 C ATOM 154 O ASN A 10 2.468 3.787 1.262 1.00 0.00 O ATOM 155 CB ASN A 10 -0.150 3.898 3.188 1.00 0.00 C ATOM 156 CG ASN A 10 0.535 5.235 3.449 1.00 0.00 C ATOM 157 OD1 ASN A 10 1.793 5.385 3.136 1.00 0.00 O flip ATOM 158 ND2 ASN A 10 -0.092 6.167 3.951 1.00 0.00 N flip ATOM 0 H ASN A 10 -1.521 2.184 2.043 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.031 4.245 1.065 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.226 3.998 3.330 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.199 3.155 3.905 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.075 6.047 4.195 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.371 7.059 4.123 1.00 0.00 H new ATOM 165 N ALA A 11 1.886 1.756 2.031 1.00 0.00 N ATOM 166 CA ALA A 11 3.248 1.241 1.980 1.00 0.00 C ATOM 167 C ALA A 11 3.788 1.293 0.554 1.00 0.00 C ATOM 168 O ALA A 11 4.987 1.469 0.340 1.00 0.00 O ATOM 169 CB ALA A 11 3.283 -0.201 2.489 1.00 0.00 C ATOM 0 H ALA A 11 1.191 1.089 2.365 1.00 0.00 H new ATOM 0 HA ALA A 11 3.875 1.865 2.617 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.305 -0.577 2.447 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.927 -0.232 3.519 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.642 -0.823 1.864 1.00 0.00 H new ATOM 175 N VAL A 12 2.897 1.131 -0.418 1.00 0.00 N ATOM 176 CA VAL A 12 3.292 1.154 -1.816 1.00 0.00 C ATOM 177 C VAL A 12 3.508 2.587 -2.298 1.00 0.00 C ATOM 178 O VAL A 12 4.362 2.844 -3.145 1.00 0.00 O ATOM 179 CB VAL A 12 2.215 0.485 -2.671 1.00 0.00 C ATOM 180 CG1 VAL A 12 2.673 0.443 -4.130 1.00 0.00 C ATOM 181 CG2 VAL A 12 1.981 -0.942 -2.170 1.00 0.00 C ATOM 0 H VAL A 12 1.900 0.983 -0.261 1.00 0.00 H new ATOM 0 HA VAL A 12 4.231 0.609 -1.914 1.00 0.00 H new ATOM 0 HB VAL A 12 1.288 1.054 -2.598 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.905 -0.034 -4.739 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.841 1.459 -4.488 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.600 -0.126 -4.204 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.213 -1.420 -2.779 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.908 -1.510 -2.243 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.654 -0.914 -1.131 1.00 0.00 H new ATOM 191 N SER A 13 2.724 3.514 -1.757 1.00 0.00 N ATOM 192 CA SER A 13 2.831 4.916 -2.145 1.00 0.00 C ATOM 193 C SER A 13 4.280 5.393 -2.067 1.00 0.00 C ATOM 194 O SER A 13 4.648 6.389 -2.689 1.00 0.00 O ATOM 195 CB SER A 13 1.944 5.775 -1.238 1.00 0.00 C ATOM 196 OG SER A 13 0.818 6.227 -1.978 1.00 0.00 O ATOM 0 H SER A 13 2.012 3.322 -1.053 1.00 0.00 H new ATOM 0 HA SER A 13 2.495 5.016 -3.177 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.618 5.196 -0.374 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.509 6.626 -0.857 1.00 0.00 H new ATOM 0 HG SER A 13 0.246 6.776 -1.401 1.00 0.00 H new ATOM 202 N THR A 14 5.095 4.677 -1.301 1.00 0.00 N ATOM 203 CA THR A 14 6.501 5.043 -1.156 1.00 0.00 C ATOM 204 C THR A 14 7.305 4.546 -2.346 1.00 0.00 C ATOM 205 O THR A 14 8.161 5.253 -2.878 1.00 0.00 O ATOM 206 CB THR A 14 7.070 4.445 0.133 1.00 0.00 C ATOM 207 OG1 THR A 14 6.627 3.103 0.265 1.00 0.00 O ATOM 208 CG2 THR A 14 6.594 5.264 1.335 1.00 0.00 C ATOM 0 H THR A 14 4.812 3.849 -0.776 1.00 0.00 H new ATOM 0 HA THR A 14 6.571 6.130 -1.111 1.00 0.00 H new ATOM 0 HB THR A 14 8.159 4.467 0.093 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.702 3.094 0.590 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.001 4.836 2.251 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.937 6.294 1.232 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.505 5.247 1.379 1.00 0.00 H new ATOM 216 N LEU A 15 7.013 3.327 -2.754 1.00 0.00 N ATOM 217 CA LEU A 15 7.698 2.718 -3.886 1.00 0.00 C ATOM 218 C LEU A 15 7.526 3.583 -5.132 1.00 0.00 C ATOM 219 O LEU A 15 8.494 3.881 -5.832 1.00 0.00 O ATOM 220 CB LEU A 15 7.128 1.314 -4.140 1.00 0.00 C ATOM 221 CG LEU A 15 8.044 0.252 -3.514 1.00 0.00 C ATOM 222 CD1 LEU A 15 7.248 -1.033 -3.273 1.00 0.00 C ATOM 223 CD2 LEU A 15 9.209 -0.049 -4.464 1.00 0.00 C ATOM 0 H LEU A 15 6.305 2.734 -2.320 1.00 0.00 H new ATOM 0 HA LEU A 15 8.761 2.639 -3.658 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.127 1.237 -3.716 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.035 1.139 -5.212 1.00 0.00 H new ATOM 0 HG LEU A 15 8.432 0.627 -2.567 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.899 -1.786 -2.829 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.418 -0.826 -2.597 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.859 -1.403 -4.222 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.857 -0.803 -4.017 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.819 -0.421 -5.411 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.780 0.863 -4.640 1.00 0.00 H new ATOM 235 N VAL A 16 6.288 3.982 -5.403 1.00 0.00 N ATOM 236 CA VAL A 16 6.000 4.812 -6.563 1.00 0.00 C ATOM 237 C VAL A 16 6.694 6.164 -6.444 1.00 0.00 C ATOM 238 O VAL A 16 6.961 6.828 -7.446 1.00 0.00 O ATOM 239 CB VAL A 16 4.499 5.013 -6.701 1.00 0.00 C ATOM 240 CG1 VAL A 16 4.161 5.443 -8.130 1.00 0.00 C ATOM 241 CG2 VAL A 16 3.775 3.705 -6.375 1.00 0.00 C ATOM 0 H VAL A 16 5.473 3.745 -4.837 1.00 0.00 H new ATOM 0 HA VAL A 16 6.378 4.304 -7.451 1.00 0.00 H new ATOM 0 HB VAL A 16 4.177 5.790 -6.008 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.084 5.585 -8.222 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.672 6.378 -8.359 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.486 4.672 -8.828 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.699 3.850 -6.474 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.101 2.927 -7.065 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.008 3.405 -5.353 1.00 0.00 H new ATOM 251 N HIS A 17 6.980 6.564 -5.212 1.00 0.00 N ATOM 252 CA HIS A 17 7.640 7.837 -4.965 1.00 0.00 C ATOM 253 C HIS A 17 9.116 7.760 -5.342 1.00 0.00 C ATOM 254 O HIS A 17 9.623 8.604 -6.082 1.00 0.00 O ATOM 255 CB HIS A 17 7.506 8.216 -3.488 1.00 0.00 C ATOM 256 CG HIS A 17 7.802 9.681 -3.315 1.00 0.00 C ATOM 257 ND1 HIS A 17 6.957 10.668 -3.798 1.00 0.00 N ATOM 258 CD2 HIS A 17 8.844 10.342 -2.714 1.00 0.00 C ATOM 259 CE1 HIS A 17 7.501 11.858 -3.483 1.00 0.00 C ATOM 260 NE2 HIS A 17 8.652 11.716 -2.822 1.00 0.00 N ATOM 0 H HIS A 17 6.766 6.027 -4.372 1.00 0.00 H new ATOM 0 HA HIS A 17 7.161 8.598 -5.581 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.499 7.994 -3.135 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.193 7.622 -2.886 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.685 9.868 -2.231 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.060 12.811 -3.734 1.00 0.00 H new ATOM 0 HE2 HIS A 17 9.260 12.456 -2.471 1.00 0.00 H new ATOM 268 N HIS A 18 9.800 6.743 -4.828 1.00 0.00 N ATOM 269 CA HIS A 18 11.215 6.563 -5.112 1.00 0.00 C ATOM 270 C HIS A 18 11.411 6.041 -6.534 1.00 0.00 C ATOM 271 O HIS A 18 11.963 6.734 -7.389 1.00 0.00 O ATOM 272 CB HIS A 18 11.815 5.572 -4.110 1.00 0.00 C ATOM 273 CG HIS A 18 12.262 6.307 -2.874 1.00 0.00 C ATOM 274 ND1 HIS A 18 13.271 7.256 -2.904 1.00 0.00 N ATOM 275 CD2 HIS A 18 11.849 6.240 -1.567 1.00 0.00 C ATOM 276 CE1 HIS A 18 13.430 7.720 -1.651 1.00 0.00 C ATOM 277 NE2 HIS A 18 12.587 7.134 -0.796 1.00 0.00 N ATOM 0 H HIS A 18 9.397 6.034 -4.215 1.00 0.00 H new ATOM 0 HA HIS A 18 11.719 7.525 -5.021 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.077 4.814 -3.847 1.00 0.00 H new ATOM 0 HB3 HIS A 18 12.660 5.051 -4.561 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.070 5.592 -1.193 1.00 0.00 H new ATOM 0 HE1 HIS A 18 14.151 8.474 -1.371 1.00 0.00 H new ATOM 0 HE2 HIS A 18 12.502 7.305 0.206 1.00 0.00 H new ATOM 285 N PHE A 19 10.955 4.817 -6.778 1.00 0.00 N ATOM 286 CA PHE A 19 11.083 4.212 -8.095 1.00 0.00 C ATOM 287 C PHE A 19 10.175 4.916 -9.099 1.00 0.00 C ATOM 288 O PHE A 19 9.720 4.304 -10.066 1.00 0.00 O ATOM 289 CB PHE A 19 10.713 2.730 -8.018 1.00 0.00 C ATOM 290 CG PHE A 19 11.844 1.959 -7.376 1.00 0.00 C ATOM 291 CD1 PHE A 19 12.067 2.063 -5.998 1.00 0.00 C ATOM 292 CD2 PHE A 19 12.667 1.140 -8.158 1.00 0.00 C ATOM 293 CE1 PHE A 19 13.113 1.348 -5.402 1.00 0.00 C ATOM 294 CE2 PHE A 19 13.713 0.425 -7.563 1.00 0.00 C ATOM 295 CZ PHE A 19 13.936 0.529 -6.185 1.00 0.00 C ATOM 0 H PHE A 19 10.496 4.228 -6.083 1.00 0.00 H new ATOM 0 HA PHE A 19 12.116 4.314 -8.427 1.00 0.00 H new ATOM 0 HB2 PHE A 19 9.798 2.603 -7.440 1.00 0.00 H new ATOM 0 HB3 PHE A 19 10.515 2.341 -9.017 1.00 0.00 H new ATOM 0 HD1 PHE A 19 11.432 2.695 -5.394 1.00 0.00 H new ATOM 0 HD2 PHE A 19 12.495 1.060 -9.221 1.00 0.00 H new ATOM 0 HE1 PHE A 19 13.285 1.428 -4.339 1.00 0.00 H new ATOM 0 HE2 PHE A 19 14.348 -0.207 -8.167 1.00 0.00 H new ATOM 0 HZ PHE A 19 14.743 -0.023 -5.726 1.00 0.00 H new