USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 141 hydrogens (2 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 1 ARG N :NH3+ 134:sc= -3.63! (180deg=-7.35!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 1.05 K(o=1,f=-0.35) USER MOD Single : A 12 LYS NZ :NH3+ -162:sc= -0.0795 (180deg=-0.787) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.030 -2.303 1.236 1.00 0.00 N ATOM 2 CA ARG A 1 8.879 -1.079 1.162 1.00 0.00 C ATOM 3 C ARG A 1 8.000 0.123 0.829 1.00 0.00 C ATOM 4 O ARG A 1 6.808 0.133 1.136 1.00 0.00 O ATOM 5 CB ARG A 1 9.953 -1.275 0.083 1.00 0.00 C ATOM 6 CG ARG A 1 11.214 -0.485 0.457 1.00 0.00 C ATOM 7 CD ARG A 1 12.012 -1.246 1.525 1.00 0.00 C ATOM 8 NE ARG A 1 12.452 -0.331 2.572 1.00 0.00 N ATOM 9 CZ ARG A 1 12.873 -0.785 3.747 1.00 0.00 C ATOM 10 NH1 ARG A 1 12.899 -2.069 3.980 1.00 0.00 N ATOM 11 NH2 ARG A 1 13.261 0.053 4.669 1.00 0.00 N ATOM 0 H1 ARG A 1 8.488 -3.075 0.711 1.00 0.00 H new ATOM 0 H2 ARG A 1 7.911 -2.583 2.230 1.00 0.00 H new ATOM 0 H3 ARG A 1 7.098 -2.105 0.818 1.00 0.00 H new ATOM 0 HA ARG A 1 9.369 -0.903 2.120 1.00 0.00 H new ATOM 0 HB2 ARG A 1 10.192 -2.334 -0.017 1.00 0.00 H new ATOM 0 HB3 ARG A 1 9.576 -0.940 -0.884 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.831 -0.329 -0.428 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.938 0.501 0.831 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.396 -2.035 1.957 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.875 -1.730 1.068 1.00 0.00 H new ATOM 0 HE ARG A 1 12.436 0.674 2.399 1.00 0.00 H new ATOM 0 HH11 ARG A 1 12.596 -2.724 3.260 1.00 0.00 H new ATOM 0 HH12 ARG A 1 13.222 -2.417 4.883 1.00 0.00 H new ATOM 0 HH21 ARG A 1 13.241 1.056 4.487 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.584 -0.295 5.571 1.00 0.00 H new ATOM 27 N LEU A 2 8.593 1.136 0.206 1.00 0.00 N ATOM 28 CA LEU A 2 7.844 2.335 -0.152 1.00 0.00 C ATOM 29 C LEU A 2 6.520 1.969 -0.786 1.00 0.00 C ATOM 30 O LEU A 2 5.595 2.778 -0.821 1.00 0.00 O ATOM 31 CB LEU A 2 8.689 3.237 -1.072 1.00 0.00 C ATOM 32 CG LEU A 2 8.681 2.777 -2.527 1.00 0.00 C ATOM 33 CD1 LEU A 2 9.092 1.307 -2.610 1.00 0.00 C ATOM 34 CD2 LEU A 2 7.292 3.000 -3.134 1.00 0.00 C ATOM 0 H LEU A 2 9.578 1.152 -0.059 1.00 0.00 H new ATOM 0 HA LEU A 2 7.624 2.898 0.755 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.312 4.258 -1.017 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.716 3.257 -0.708 1.00 0.00 H new ATOM 0 HG LEU A 2 9.401 3.363 -3.099 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.084 0.985 -3.651 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.095 1.186 -2.200 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.391 0.700 -2.037 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.292 2.670 -4.173 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.553 2.429 -2.572 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.042 4.060 -3.090 1.00 0.00 H new ATOM 46 N PHE A 3 6.430 0.748 -1.290 1.00 0.00 N ATOM 47 CA PHE A 3 5.210 0.291 -1.925 1.00 0.00 C ATOM 48 C PHE A 3 4.245 -0.283 -0.899 1.00 0.00 C ATOM 49 O PHE A 3 3.030 -0.227 -1.085 1.00 0.00 O ATOM 50 CB PHE A 3 5.542 -0.739 -2.997 1.00 0.00 C ATOM 51 CG PHE A 3 6.219 -0.040 -4.154 1.00 0.00 C ATOM 52 CD1 PHE A 3 5.525 0.931 -4.892 1.00 0.00 C ATOM 53 CD2 PHE A 3 7.536 -0.369 -4.499 1.00 0.00 C ATOM 54 CE1 PHE A 3 6.149 1.570 -5.970 1.00 0.00 C ATOM 55 CE2 PHE A 3 8.155 0.265 -5.583 1.00 0.00 C ATOM 56 CZ PHE A 3 7.462 1.234 -6.319 1.00 0.00 C ATOM 0 H PHE A 3 7.184 0.061 -1.271 1.00 0.00 H new ATOM 0 HA PHE A 3 4.719 1.142 -2.397 1.00 0.00 H new ATOM 0 HB2 PHE A 3 6.194 -1.511 -2.589 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.633 -1.236 -3.336 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.509 1.185 -4.628 1.00 0.00 H new ATOM 0 HD2 PHE A 3 8.074 -1.112 -3.929 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.617 2.323 -6.533 1.00 0.00 H new ATOM 0 HE2 PHE A 3 9.168 0.006 -5.852 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.940 1.722 -7.155 1.00 0.00 H new ATOM 66 N ASP A 4 4.781 -0.814 0.197 1.00 0.00 N ATOM 67 CA ASP A 4 3.928 -1.357 1.238 1.00 0.00 C ATOM 68 C ASP A 4 2.876 -0.317 1.589 1.00 0.00 C ATOM 69 O ASP A 4 1.820 -0.629 2.139 1.00 0.00 O ATOM 70 CB ASP A 4 4.761 -1.698 2.474 1.00 0.00 C ATOM 71 CG ASP A 4 5.595 -2.947 2.212 1.00 0.00 C ATOM 72 OD1 ASP A 4 5.732 -3.313 1.056 1.00 0.00 O ATOM 73 OD2 ASP A 4 6.084 -3.521 3.172 1.00 0.00 O ATOM 0 H ASP A 4 5.782 -0.877 0.381 1.00 0.00 H new ATOM 0 HA ASP A 4 3.447 -2.269 0.886 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.413 -0.861 2.725 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.107 -1.861 3.330 1.00 0.00 H new ATOM 78 N LYS A 5 3.184 0.927 1.233 1.00 0.00 N ATOM 79 CA LYS A 5 2.284 2.043 1.472 1.00 0.00 C ATOM 80 C LYS A 5 1.318 2.178 0.297 1.00 0.00 C ATOM 81 O LYS A 5 0.189 2.642 0.456 1.00 0.00 O ATOM 82 CB LYS A 5 3.103 3.330 1.642 1.00 0.00 C ATOM 83 CG LYS A 5 2.176 4.551 1.666 1.00 0.00 C ATOM 84 CD LYS A 5 3.014 5.829 1.757 1.00 0.00 C ATOM 85 CE LYS A 5 3.826 5.830 3.055 1.00 0.00 C ATOM 86 NZ LYS A 5 4.152 7.233 3.435 1.00 0.00 N ATOM 0 H LYS A 5 4.058 1.185 0.775 1.00 0.00 H new ATOM 0 HA LYS A 5 1.709 1.867 2.381 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.678 3.284 2.567 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.819 3.424 0.825 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.560 4.571 0.767 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.497 4.488 2.516 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.683 5.897 0.899 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.364 6.703 1.724 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.259 5.348 3.852 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.743 5.255 2.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.704 7.235 4.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.709 7.677 2.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.271 7.768 3.577 1.00 0.00 H new ATOM 100 N ILE A 6 1.775 1.759 -0.883 1.00 0.00 N ATOM 101 CA ILE A 6 0.948 1.826 -2.084 1.00 0.00 C ATOM 102 C ILE A 6 0.032 0.607 -2.160 1.00 0.00 C ATOM 103 O ILE A 6 -1.031 0.658 -2.773 1.00 0.00 O ATOM 104 CB ILE A 6 1.835 1.893 -3.338 1.00 0.00 C ATOM 105 CG1 ILE A 6 2.348 3.326 -3.527 1.00 0.00 C ATOM 106 CG2 ILE A 6 1.020 1.487 -4.569 1.00 0.00 C ATOM 107 CD1 ILE A 6 2.953 3.837 -2.217 1.00 0.00 C ATOM 0 H ILE A 6 2.707 1.372 -1.031 1.00 0.00 H new ATOM 0 HA ILE A 6 0.336 2.727 -2.036 1.00 0.00 H new ATOM 0 HB ILE A 6 2.678 1.212 -3.217 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.097 3.353 -4.319 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.531 3.976 -3.839 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.652 1.536 -5.456 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.651 0.469 -4.442 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.176 2.167 -4.687 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.316 4.855 -2.357 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.192 3.827 -1.436 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.782 3.193 -1.924 1.00 0.00 H new ATOM 119 N ARG A 7 0.456 -0.488 -1.536 1.00 0.00 N ATOM 120 CA ARG A 7 -0.338 -1.713 -1.529 1.00 0.00 C ATOM 121 C ARG A 7 -1.389 -1.664 -0.425 1.00 0.00 C ATOM 122 O ARG A 7 -2.575 -1.884 -0.669 1.00 0.00 O ATOM 123 CB ARG A 7 0.573 -2.926 -1.322 1.00 0.00 C ATOM 124 CG ARG A 7 -0.232 -4.213 -1.525 1.00 0.00 C ATOM 125 CD ARG A 7 0.660 -5.431 -1.245 1.00 0.00 C ATOM 126 NE ARG A 7 0.430 -6.482 -2.239 1.00 0.00 N ATOM 127 CZ ARG A 7 -0.793 -6.813 -2.649 1.00 0.00 C ATOM 128 NH1 ARG A 7 -1.844 -6.248 -2.120 1.00 0.00 N ATOM 129 NH2 ARG A 7 -0.943 -7.724 -3.571 1.00 0.00 N ATOM 0 H ARG A 7 1.340 -0.553 -1.031 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.844 -1.802 -2.490 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.406 -2.892 -2.024 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.000 -2.906 -0.319 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.096 -4.222 -0.860 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.615 -4.257 -2.545 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.708 -5.132 -1.261 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.454 -5.817 -0.247 1.00 0.00 H new ATOM 0 HE ARG A 7 1.232 -6.976 -2.630 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.732 -5.547 -1.387 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.777 -6.507 -2.440 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.125 -8.180 -3.975 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.878 -7.980 -3.888 1.00 0.00 H new ATOM 143 N GLN A 8 -0.938 -1.377 0.794 1.00 0.00 N ATOM 144 CA GLN A 8 -1.836 -1.305 1.940 1.00 0.00 C ATOM 145 C GLN A 8 -3.048 -0.434 1.627 1.00 0.00 C ATOM 146 O GLN A 8 -4.183 -0.810 1.912 1.00 0.00 O ATOM 147 CB GLN A 8 -1.086 -0.731 3.144 1.00 0.00 C ATOM 148 CG GLN A 8 -0.262 -1.833 3.814 1.00 0.00 C ATOM 149 CD GLN A 8 0.538 -1.254 4.975 1.00 0.00 C ATOM 150 OE1 GLN A 8 0.252 -1.547 6.136 1.00 0.00 O ATOM 151 NE2 GLN A 8 1.530 -0.442 4.731 1.00 0.00 N ATOM 0 H GLN A 8 0.041 -1.191 1.012 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.185 -2.312 2.170 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -0.433 0.081 2.824 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -1.794 -0.308 3.857 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -0.921 -2.623 4.174 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.412 -2.287 3.088 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.766 -0.200 3.769 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.069 -0.049 5.503 1.00 0.00 H new ATOM 160 N VAL A 9 -2.801 0.733 1.042 1.00 0.00 N ATOM 161 CA VAL A 9 -3.886 1.645 0.705 1.00 0.00 C ATOM 162 C VAL A 9 -4.984 0.910 -0.057 1.00 0.00 C ATOM 163 O VAL A 9 -6.165 1.026 0.273 1.00 0.00 O ATOM 164 CB VAL A 9 -3.352 2.793 -0.152 1.00 0.00 C ATOM 165 CG1 VAL A 9 -2.783 2.231 -1.454 1.00 0.00 C ATOM 166 CG2 VAL A 9 -4.490 3.767 -0.464 1.00 0.00 C ATOM 0 H VAL A 9 -1.870 1.067 0.794 1.00 0.00 H new ATOM 0 HA VAL A 9 -4.303 2.043 1.630 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.565 3.319 0.389 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -2.402 3.048 -2.067 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.973 1.538 -1.228 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.568 1.706 -1.998 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.111 4.586 -1.075 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.278 3.244 -1.006 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -4.893 4.165 0.467 1.00 0.00 H new ATOM 176 N ILE A 10 -4.590 0.157 -1.079 1.00 0.00 N ATOM 177 CA ILE A 10 -5.555 -0.586 -1.881 1.00 0.00 C ATOM 178 C ILE A 10 -6.533 -1.327 -0.983 1.00 0.00 C ATOM 179 O ILE A 10 -7.730 -1.383 -1.266 1.00 0.00 O ATOM 180 CB ILE A 10 -4.833 -1.594 -2.781 1.00 0.00 C ATOM 181 CG1 ILE A 10 -3.734 -0.886 -3.584 1.00 0.00 C ATOM 182 CG2 ILE A 10 -5.835 -2.249 -3.734 1.00 0.00 C ATOM 183 CD1 ILE A 10 -4.341 0.186 -4.497 1.00 0.00 C ATOM 0 H ILE A 10 -3.619 0.046 -1.369 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.103 0.125 -2.500 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.377 -2.364 -2.159 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.016 -0.428 -2.904 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.187 -1.614 -4.182 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.316 -2.965 -4.372 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.602 -2.766 -3.157 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.302 -1.483 -4.353 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.547 0.678 -5.059 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.041 -0.280 -5.190 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.868 0.924 -3.892 1.00 0.00 H new ATOM 195 N ARG A 11 -6.024 -1.882 0.107 1.00 0.00 N ATOM 196 CA ARG A 11 -6.882 -2.599 1.039 1.00 0.00 C ATOM 197 C ARG A 11 -8.026 -1.686 1.428 1.00 0.00 C ATOM 198 O ARG A 11 -9.158 -2.125 1.632 1.00 0.00 O ATOM 199 CB ARG A 11 -6.098 -3.024 2.285 1.00 0.00 C ATOM 200 CG ARG A 11 -6.979 -3.915 3.170 1.00 0.00 C ATOM 201 CD ARG A 11 -6.096 -4.764 4.091 1.00 0.00 C ATOM 202 NE ARG A 11 -5.644 -5.961 3.393 1.00 0.00 N ATOM 203 CZ ARG A 11 -4.632 -6.686 3.858 1.00 0.00 C ATOM 204 NH1 ARG A 11 -4.022 -6.328 4.954 1.00 0.00 N ATOM 205 NH2 ARG A 11 -4.248 -7.756 3.217 1.00 0.00 N ATOM 0 H ARG A 11 -5.038 -1.851 0.366 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.264 -3.503 0.564 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.196 -3.562 1.993 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.777 -2.144 2.843 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.654 -3.299 3.764 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.600 -4.561 2.549 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.237 -4.181 4.422 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.654 -5.044 4.985 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.112 -6.247 2.533 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.322 -5.491 5.454 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.245 -6.885 5.311 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.725 -8.035 2.360 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.471 -8.313 3.573 1.00 0.00 H new ATOM 219 N LYS A 12 -7.716 -0.398 1.486 1.00 0.00 N ATOM 220 CA LYS A 12 -8.712 0.607 1.801 1.00 0.00 C ATOM 221 C LYS A 12 -9.394 1.028 0.507 1.00 0.00 C ATOM 222 O LYS A 12 -10.567 1.398 0.502 1.00 0.00 O ATOM 223 CB LYS A 12 -8.049 1.813 2.472 1.00 0.00 C ATOM 224 CG LYS A 12 -9.127 2.750 3.022 1.00 0.00 C ATOM 225 CD LYS A 12 -8.489 4.082 3.423 1.00 0.00 C ATOM 226 CE LYS A 12 -9.462 4.872 4.300 1.00 0.00 C ATOM 227 NZ LYS A 12 -10.853 4.672 3.803 1.00 0.00 N ATOM 0 H LYS A 12 -6.780 -0.028 1.318 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.450 0.200 2.492 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.396 1.480 3.279 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.423 2.343 1.754 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.898 2.916 2.270 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.615 2.294 3.884 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.559 3.904 3.963 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.235 4.658 2.533 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.384 4.543 5.336 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.207 5.932 4.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.468 5.420 4.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.859 4.711 2.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.204 3.744 4.116 1.00 0.00 H new ATOM 241 N PHE A 13 -8.646 0.933 -0.599 1.00 0.00 N ATOM 242 CA PHE A 13 -9.180 1.274 -1.910 1.00 0.00 C ATOM 243 C PHE A 13 -8.157 1.027 -3.010 1.00 0.00 C ATOM 244 O PHE A 13 -7.325 1.884 -3.297 1.00 0.00 O ATOM 245 CB PHE A 13 -9.649 2.723 -1.943 1.00 0.00 C ATOM 246 CG PHE A 13 -8.514 3.703 -1.729 1.00 0.00 C ATOM 247 CD1 PHE A 13 -8.166 4.094 -0.430 1.00 0.00 C ATOM 248 CD2 PHE A 13 -7.837 4.254 -2.827 1.00 0.00 C ATOM 249 CE1 PHE A 13 -7.143 5.026 -0.229 1.00 0.00 C ATOM 250 CE2 PHE A 13 -6.818 5.190 -2.624 1.00 0.00 C ATOM 251 CZ PHE A 13 -6.470 5.576 -1.326 1.00 0.00 C ATOM 0 H PHE A 13 -7.674 0.624 -0.606 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.036 0.624 -2.093 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -10.125 2.926 -2.902 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.406 2.875 -1.174 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.688 3.675 0.417 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.103 3.955 -3.830 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.872 5.322 0.774 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.299 5.615 -3.471 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.682 6.298 -1.170 1.00 0.00 H new HETATM 261 N NH2 A 14 -8.172 -0.109 -3.652 1.00 0.00 N TER 264 NH2 A 14