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=-0.08) USER MOD Single : A 10 ASN : amide:sc= -1.27 K(o=-1.3,f=-4.1!) USER MOD Single : A 13 SER OG : rot -69:sc= 1.2 USER MOD Single : A 14 THR OG1 : rot 94:sc= 1.21 USER MOD Single : A 17 HIS : no HD1:sc= -0.322 X(o=-0.32,f=-0.64) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -5.954 -4.617 7.833 1.00 0.00 N ATOM 54 CA LEU A 4 -4.543 -4.260 7.702 1.00 0.00 C ATOM 55 C LEU A 4 -4.195 -3.989 6.241 1.00 0.00 C ATOM 56 O LEU A 4 -3.097 -3.529 5.929 1.00 0.00 O ATOM 57 CB LEU A 4 -3.668 -5.401 8.236 1.00 0.00 C ATOM 58 CG LEU A 4 -2.276 -4.866 8.606 1.00 0.00 C ATOM 59 CD1 LEU A 4 -2.284 -4.350 10.048 1.00 0.00 C ATOM 60 CD2 LEU A 4 -1.246 -5.993 8.481 1.00 0.00 C ATOM 0 HA LEU A 4 -4.357 -3.356 8.282 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.138 -5.852 9.110 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.578 -6.184 7.483 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.015 -4.051 7.931 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.294 -3.972 10.305 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.015 -3.547 10.143 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.548 -5.163 10.724 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.258 -5.614 8.743 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.513 -6.807 9.155 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.232 -6.361 7.455 1.00 0.00 H new ATOM 72 N ILE A 5 -5.138 -4.280 5.350 1.00 0.00 N ATOM 73 CA ILE A 5 -4.922 -4.069 3.927 1.00 0.00 C ATOM 74 C ILE A 5 -4.955 -2.580 3.575 1.00 0.00 C ATOM 75 O ILE A 5 -4.210 -2.129 2.705 1.00 0.00 O ATOM 76 CB ILE A 5 -5.987 -4.814 3.116 1.00 0.00 C ATOM 77 CG1 ILE A 5 -6.253 -6.182 3.753 1.00 0.00 C ATOM 78 CG2 ILE A 5 -5.494 -5.007 1.681 1.00 0.00 C ATOM 79 CD1 ILE A 5 -4.931 -6.927 3.950 1.00 0.00 C ATOM 0 H ILE A 5 -6.054 -4.661 5.589 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.935 -4.459 3.677 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.909 -4.232 3.108 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.756 -6.056 4.712 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.919 -6.766 3.118 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.252 -5.537 1.104 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.307 -4.034 1.227 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.572 -5.588 1.688 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.125 -7.899 4.403 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.445 -7.067 2.984 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.280 -6.346 4.603 1.00 0.00 H new ATOM 91 N PRO A 6 -5.799 -1.813 4.220 1.00 0.00 N ATOM 92 CA PRO A 6 -5.919 -0.348 3.949 1.00 0.00 C ATOM 93 C PRO A 6 -4.587 0.381 4.124 1.00 0.00 C ATOM 94 O PRO A 6 -4.272 1.303 3.372 1.00 0.00 O ATOM 95 CB PRO A 6 -6.953 0.137 4.975 1.00 0.00 C ATOM 96 CG PRO A 6 -7.713 -1.083 5.377 1.00 0.00 C ATOM 97 CD PRO A 6 -6.730 -2.246 5.274 1.00 0.00 C ATOM 0 HA PRO A 6 -6.216 -0.148 2.920 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.467 0.599 5.835 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.615 0.887 4.542 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.097 -0.986 6.392 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.572 -1.240 4.725 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.215 -2.421 6.218 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.234 -3.175 5.008 1.00 0.00 H new ATOM 105 N HIS A 7 -3.815 -0.036 5.121 1.00 0.00 N ATOM 106 CA HIS A 7 -2.523 0.586 5.386 1.00 0.00 C ATOM 107 C HIS A 7 -1.490 0.143 4.355 1.00 0.00 C ATOM 108 O HIS A 7 -0.512 0.845 4.101 1.00 0.00 O ATOM 109 CB HIS A 7 -2.041 0.210 6.789 1.00 0.00 C ATOM 110 CG HIS A 7 -0.884 1.090 7.176 1.00 0.00 C ATOM 111 ND1 HIS A 7 0.434 0.702 6.992 1.00 0.00 N ATOM 112 CD2 HIS A 7 -0.830 2.341 7.741 1.00 0.00 C ATOM 113 CE1 HIS A 7 1.218 1.700 7.437 1.00 0.00 C ATOM 114 NE2 HIS A 7 0.497 2.724 7.905 1.00 0.00 N ATOM 0 H HIS A 7 -4.059 -0.797 5.755 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.642 1.667 5.320 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.854 0.324 7.507 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -1.739 -0.837 6.813 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.688 2.937 8.016 1.00 0.00 H new ATOM 0 HE1 HIS A 7 2.298 1.677 7.419 1.00 0.00 H new ATOM 0 HE2 HIS A 7 0.845 3.598 8.298 1.00 0.00 H new ATOM 122 N ALA A 8 -1.713 -1.027 3.765 1.00 0.00 N ATOM 123 CA ALA A 8 -0.794 -1.554 2.764 1.00 0.00 C ATOM 124 C ALA A 8 -0.653 -0.583 1.597 1.00 0.00 C ATOM 125 O ALA A 8 0.457 -0.274 1.164 1.00 0.00 O ATOM 126 CB ALA A 8 -1.302 -2.902 2.249 1.00 0.00 C ATOM 0 H ALA A 8 -2.516 -1.624 3.961 1.00 0.00 H new ATOM 0 HA ALA A 8 0.183 -1.686 3.230 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.610 -3.290 1.501 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.372 -3.606 3.079 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.287 -2.772 1.800 1.00 0.00 H new ATOM 132 N ILE A 9 -1.785 -0.105 1.091 1.00 0.00 N ATOM 133 CA ILE A 9 -1.777 0.831 -0.028 1.00 0.00 C ATOM 134 C ILE A 9 -0.707 1.901 0.171 1.00 0.00 C ATOM 135 O ILE A 9 0.027 2.238 -0.757 1.00 0.00 O ATOM 136 CB ILE A 9 -3.148 1.496 -0.162 1.00 0.00 C ATOM 137 CG1 ILE A 9 -4.215 0.423 -0.385 1.00 0.00 C ATOM 138 CG2 ILE A 9 -3.136 2.456 -1.353 1.00 0.00 C ATOM 139 CD1 ILE A 9 -5.604 1.039 -0.202 1.00 0.00 C ATOM 0 H ILE A 9 -2.714 -0.348 1.435 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.551 0.275 -0.938 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.373 2.050 0.749 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.121 0.004 -1.387 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.074 -0.397 0.319 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.113 2.930 -1.448 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.376 3.221 -1.196 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.911 1.902 -2.264 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.365 0.275 -0.361 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.695 1.437 0.809 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.743 1.844 -0.923 1.00 0.00 H new ATOM 151 N ASN A 10 -0.626 2.430 1.387 1.00 0.00 N ATOM 152 CA ASN A 10 0.356 3.462 1.698 1.00 0.00 C ATOM 153 C ASN A 10 1.775 2.935 1.501 1.00 0.00 C ATOM 154 O ASN A 10 2.611 3.590 0.880 1.00 0.00 O ATOM 155 CB ASN A 10 0.182 3.931 3.144 1.00 0.00 C ATOM 156 CG ASN A 10 1.085 5.129 3.416 1.00 0.00 C ATOM 157 OD1 ASN A 10 2.127 5.280 2.779 1.00 0.00 O ATOM 158 ND2 ASN A 10 0.744 5.997 4.330 1.00 0.00 N ATOM 0 H ASN A 10 -1.224 2.163 2.169 1.00 0.00 H new ATOM 0 HA ASN A 10 0.196 4.301 1.021 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.858 4.201 3.325 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.424 3.119 3.830 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.342 6.802 4.517 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.120 5.870 4.857 1.00 0.00 H new ATOM 165 N ALA A 11 2.038 1.747 2.036 1.00 0.00 N ATOM 166 CA ALA A 11 3.359 1.141 1.917 1.00 0.00 C ATOM 167 C ALA A 11 3.853 1.202 0.475 1.00 0.00 C ATOM 168 O ALA A 11 4.894 1.793 0.189 1.00 0.00 O ATOM 169 CB ALA A 11 3.309 -0.316 2.379 1.00 0.00 C ATOM 0 H ALA A 11 1.359 1.188 2.553 1.00 0.00 H new ATOM 0 HA ALA A 11 4.050 1.700 2.548 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.300 -0.761 2.287 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.988 -0.357 3.420 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.603 -0.870 1.760 1.00 0.00 H new ATOM 175 N VAL A 12 3.100 0.585 -0.431 1.00 0.00 N ATOM 176 CA VAL A 12 3.473 0.573 -1.841 1.00 0.00 C ATOM 177 C VAL A 12 3.651 1.995 -2.363 1.00 0.00 C ATOM 178 O VAL A 12 4.630 2.299 -3.043 1.00 0.00 O ATOM 179 CB VAL A 12 2.397 -0.143 -2.658 1.00 0.00 C ATOM 180 CG1 VAL A 12 2.844 -0.240 -4.118 1.00 0.00 C ATOM 181 CG2 VAL A 12 2.184 -1.550 -2.095 1.00 0.00 C ATOM 0 H VAL A 12 2.234 0.090 -0.216 1.00 0.00 H new ATOM 0 HA VAL A 12 4.420 0.042 -1.942 1.00 0.00 H new ATOM 0 HB VAL A 12 1.464 0.417 -2.601 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.077 -0.750 -4.700 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.997 0.762 -4.519 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.777 -0.801 -4.176 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.417 -2.062 -2.676 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.117 -2.110 -2.152 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.866 -1.481 -1.055 1.00 0.00 H new ATOM 191 N SER A 13 2.696 2.862 -2.040 1.00 0.00 N ATOM 192 CA SER A 13 2.757 4.249 -2.483 1.00 0.00 C ATOM 193 C SER A 13 4.146 4.833 -2.241 1.00 0.00 C ATOM 194 O SER A 13 4.492 5.881 -2.787 1.00 0.00 O ATOM 195 CB SER A 13 1.712 5.078 -1.732 1.00 0.00 C ATOM 196 OG SER A 13 2.342 5.790 -0.675 1.00 0.00 O ATOM 0 H SER A 13 1.877 2.630 -1.478 1.00 0.00 H new ATOM 0 HA SER A 13 2.549 4.280 -3.552 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.226 5.775 -2.415 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.934 4.427 -1.333 1.00 0.00 H new ATOM 0 HG SER A 13 2.637 5.159 0.014 1.00 0.00 H new ATOM 202 N THR A 14 4.938 4.149 -1.421 1.00 0.00 N ATOM 203 CA THR A 14 6.288 4.613 -1.118 1.00 0.00 C ATOM 204 C THR A 14 7.236 4.277 -2.255 1.00 0.00 C ATOM 205 O THR A 14 8.026 5.111 -2.694 1.00 0.00 O ATOM 206 CB THR A 14 6.788 3.964 0.173 1.00 0.00 C ATOM 207 OG1 THR A 14 5.748 3.967 1.139 1.00 0.00 O ATOM 208 CG2 THR A 14 7.990 4.744 0.708 1.00 0.00 C ATOM 0 H THR A 14 4.672 3.280 -0.958 1.00 0.00 H new ATOM 0 HA THR A 14 6.258 5.695 -0.992 1.00 0.00 H new ATOM 0 HB THR A 14 7.088 2.936 -0.031 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.266 3.114 1.103 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.345 4.280 1.628 1.00 0.00 H new ATOM 0 HG22 THR A 14 8.789 4.736 -0.034 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.695 5.773 0.911 1.00 0.00 H new ATOM 216 N LEU A 15 7.142 3.049 -2.726 1.00 0.00 N ATOM 217 CA LEU A 15 7.986 2.590 -3.819 1.00 0.00 C ATOM 218 C LEU A 15 7.865 3.545 -5.003 1.00 0.00 C ATOM 219 O LEU A 15 8.866 3.962 -5.584 1.00 0.00 O ATOM 220 CB LEU A 15 7.565 1.173 -4.239 1.00 0.00 C ATOM 221 CG LEU A 15 8.558 0.140 -3.687 1.00 0.00 C ATOM 222 CD1 LEU A 15 7.896 -1.238 -3.652 1.00 0.00 C ATOM 223 CD2 LEU A 15 9.796 0.082 -4.589 1.00 0.00 C ATOM 0 H LEU A 15 6.491 2.349 -2.371 1.00 0.00 H new ATOM 0 HA LEU A 15 9.024 2.569 -3.487 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.562 0.959 -3.869 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.525 1.105 -5.326 1.00 0.00 H new ATOM 0 HG LEU A 15 8.854 0.430 -2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.601 -1.971 -3.260 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.016 -1.203 -3.010 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.598 -1.524 -4.661 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.499 -0.652 -4.195 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.498 -0.206 -5.597 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.272 1.062 -4.617 1.00 0.00 H new ATOM 235 N VAL A 16 6.630 3.891 -5.347 1.00 0.00 N ATOM 236 CA VAL A 16 6.383 4.800 -6.455 1.00 0.00 C ATOM 237 C VAL A 16 6.960 6.180 -6.159 1.00 0.00 C ATOM 238 O VAL A 16 7.120 7.002 -7.060 1.00 0.00 O ATOM 239 CB VAL A 16 4.888 4.910 -6.714 1.00 0.00 C ATOM 240 CG1 VAL A 16 4.644 5.403 -8.143 1.00 0.00 C ATOM 241 CG2 VAL A 16 4.232 3.540 -6.526 1.00 0.00 C ATOM 0 H VAL A 16 5.789 3.557 -4.876 1.00 0.00 H new ATOM 0 HA VAL A 16 6.874 4.402 -7.343 1.00 0.00 H new ATOM 0 HB VAL A 16 4.454 5.620 -6.010 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.572 5.480 -8.323 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.105 6.382 -8.274 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.081 4.698 -8.851 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.161 3.621 -6.712 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.669 2.828 -7.226 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.398 3.194 -5.506 1.00 0.00 H new ATOM 251 N HIS A 17 7.270 6.429 -4.889 1.00 0.00 N ATOM 252 CA HIS A 17 7.827 7.715 -4.492 1.00 0.00 C ATOM 253 C HIS A 17 9.181 7.941 -5.158 1.00 0.00 C ATOM 254 O HIS A 17 9.384 8.935 -5.855 1.00 0.00 O ATOM 255 CB HIS A 17 7.986 7.771 -2.970 1.00 0.00 C ATOM 256 CG HIS A 17 8.053 9.205 -2.521 1.00 0.00 C ATOM 257 ND1 HIS A 17 7.273 10.197 -3.095 1.00 0.00 N ATOM 258 CD2 HIS A 17 8.802 9.831 -1.554 1.00 0.00 C ATOM 259 CE1 HIS A 17 7.567 11.355 -2.476 1.00 0.00 C ATOM 260 NE2 HIS A 17 8.494 11.187 -1.528 1.00 0.00 N ATOM 0 H HIS A 17 7.146 5.764 -4.126 1.00 0.00 H new ATOM 0 HA HIS A 17 7.142 8.500 -4.812 1.00 0.00 H new ATOM 0 HB2 HIS A 17 7.148 7.268 -2.488 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.891 7.243 -2.669 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.521 9.344 -0.912 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.110 12.304 -2.716 1.00 0.00 H new ATOM 0 HE2 HIS A 17 8.891 11.900 -0.916 1.00 0.00 H new ATOM 268 N HIS A 18 10.105 7.010 -4.937 1.00 0.00 N ATOM 269 CA HIS A 18 11.437 7.112 -5.516 1.00 0.00 C ATOM 270 C HIS A 18 11.441 6.581 -6.949 1.00 0.00 C ATOM 271 O HIS A 18 11.870 7.270 -7.874 1.00 0.00 O ATOM 272 CB HIS A 18 12.425 6.313 -4.662 1.00 0.00 C ATOM 273 CG HIS A 18 12.971 7.185 -3.564 1.00 0.00 C ATOM 274 ND1 HIS A 18 14.240 7.742 -3.622 1.00 0.00 N ATOM 275 CD2 HIS A 18 12.432 7.607 -2.373 1.00 0.00 C ATOM 276 CE1 HIS A 18 14.420 8.460 -2.499 1.00 0.00 C ATOM 277 NE2 HIS A 18 13.349 8.411 -1.702 1.00 0.00 N ATOM 0 H HIS A 18 9.955 6.180 -4.363 1.00 0.00 H new ATOM 0 HA HIS A 18 11.735 8.160 -5.536 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.929 5.442 -4.234 1.00 0.00 H new ATOM 0 HB3 HIS A 18 13.240 5.942 -5.284 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.446 7.353 -2.012 1.00 0.00 H new ATOM 0 HE1 HIS A 18 15.321 9.009 -2.269 1.00 0.00 H new ATOM 0 HE2 HIS A 18 13.229 8.865 -0.797 1.00 0.00 H new ATOM 285 N PHE A 19 10.962 5.353 -7.121 1.00 0.00 N ATOM 286 CA PHE A 19 10.917 4.741 -8.442 1.00 0.00 C ATOM 287 C PHE A 19 9.939 5.485 -9.345 1.00 0.00 C ATOM 288 O PHE A 19 10.353 6.256 -10.211 1.00 0.00 O ATOM 289 CB PHE A 19 10.488 3.279 -8.312 1.00 0.00 C ATOM 290 CG PHE A 19 11.626 2.468 -7.738 1.00 0.00 C ATOM 291 CD1 PHE A 19 11.863 2.474 -6.357 1.00 0.00 C ATOM 292 CD2 PHE A 19 12.443 1.711 -8.585 1.00 0.00 C ATOM 293 CE1 PHE A 19 12.918 1.722 -5.826 1.00 0.00 C ATOM 294 CE2 PHE A 19 13.497 0.959 -8.053 1.00 0.00 C ATOM 295 CZ PHE A 19 13.735 0.965 -6.673 1.00 0.00 C ATOM 0 H PHE A 19 10.602 4.767 -6.368 1.00 0.00 H new ATOM 0 HA PHE A 19 11.910 4.795 -8.888 1.00 0.00 H new ATOM 0 HB2 PHE A 19 9.612 3.202 -7.668 1.00 0.00 H new ATOM 0 HB3 PHE A 19 10.202 2.885 -9.287 1.00 0.00 H new ATOM 0 HD1 PHE A 19 11.233 3.058 -5.703 1.00 0.00 H new ATOM 0 HD2 PHE A 19 12.260 1.707 -9.649 1.00 0.00 H new ATOM 0 HE1 PHE A 19 13.101 1.726 -4.762 1.00 0.00 H new ATOM 0 HE2 PHE A 19 14.127 0.374 -8.707 1.00 0.00 H new ATOM 0 HZ PHE A 19 14.549 0.386 -6.263 1.00 0.00 H new