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+ 154:sc= -0.212 (180deg=-1.05) USER MOD Single : A 5 LYS NZ :NH3+ -155:sc= -0.043 (180deg=-0.529) USER MOD Single : A 8 GLN : amide:sc= -0.398 X(o=-0.4,f=-0.21) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 10.644 -0.327 0.877 1.00 0.00 N ATOM 2 CA ARG A 1 9.269 -0.895 0.793 1.00 0.00 C ATOM 3 C ARG A 1 8.267 0.239 0.609 1.00 0.00 C ATOM 4 O ARG A 1 7.109 0.133 1.011 1.00 0.00 O ATOM 5 CB ARG A 1 8.960 -1.668 2.079 1.00 0.00 C ATOM 6 CG ARG A 1 8.851 -0.689 3.251 1.00 0.00 C ATOM 7 CD ARG A 1 8.900 -1.461 4.570 1.00 0.00 C ATOM 8 NE ARG A 1 8.499 -0.599 5.675 1.00 0.00 N ATOM 9 CZ ARG A 1 8.159 -1.105 6.855 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.181 -2.396 7.043 1.00 0.00 N ATOM 11 NH2 ARG A 1 7.803 -0.311 7.827 1.00 0.00 N ATOM 0 H1 ARG A 1 11.254 -0.972 1.418 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.030 -0.209 -0.081 1.00 0.00 H new ATOM 0 H3 ARG A 1 10.609 0.597 1.353 1.00 0.00 H new ATOM 0 HA ARG A 1 9.199 -1.575 -0.056 1.00 0.00 H new ATOM 0 HB2 ARG A 1 8.028 -2.223 1.967 1.00 0.00 H new ATOM 0 HB3 ARG A 1 9.745 -2.399 2.274 1.00 0.00 H new ATOM 0 HG2 ARG A 1 9.665 0.034 3.211 1.00 0.00 H new ATOM 0 HG3 ARG A 1 7.921 -0.125 3.182 1.00 0.00 H new ATOM 0 HD2 ARG A 1 8.240 -2.327 4.517 1.00 0.00 H new ATOM 0 HD3 ARG A 1 9.908 -1.838 4.741 1.00 0.00 H new ATOM 0 HE ARG A 1 8.479 0.412 5.539 1.00 0.00 H new ATOM 0 HH11 ARG A 1 8.459 -3.017 6.283 1.00 0.00 H new ATOM 0 HH12 ARG A 1 7.920 -2.784 7.949 1.00 0.00 H new ATOM 0 HH21 ARG A 1 7.786 0.698 7.681 1.00 0.00 H new ATOM 0 HH22 ARG A 1 7.542 -0.700 8.733 1.00 0.00 H new ATOM 27 N LEU A 2 8.725 1.322 -0.003 1.00 0.00 N ATOM 28 CA LEU A 2 7.868 2.477 -0.240 1.00 0.00 C ATOM 29 C LEU A 2 6.538 2.056 -0.827 1.00 0.00 C ATOM 30 O LEU A 2 5.575 2.820 -0.810 1.00 0.00 O ATOM 31 CB LEU A 2 8.589 3.488 -1.149 1.00 0.00 C ATOM 32 CG LEU A 2 8.585 3.064 -2.614 1.00 0.00 C ATOM 33 CD1 LEU A 2 9.112 1.633 -2.742 1.00 0.00 C ATOM 34 CD2 LEU A 2 7.171 3.182 -3.182 1.00 0.00 C ATOM 0 H LEU A 2 9.681 1.426 -0.343 1.00 0.00 H new ATOM 0 HA LEU A 2 7.660 2.961 0.714 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.110 4.462 -1.055 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.619 3.605 -0.811 1.00 0.00 H new ATOM 0 HG LEU A 2 9.240 3.721 -3.186 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.107 1.336 -3.791 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.130 1.584 -2.356 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.475 0.958 -2.170 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.173 2.878 -4.229 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.497 2.537 -2.618 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.833 4.215 -3.105 1.00 0.00 H new ATOM 46 N PHE A 3 6.489 0.846 -1.358 1.00 0.00 N ATOM 47 CA PHE A 3 5.268 0.347 -1.963 1.00 0.00 C ATOM 48 C PHE A 3 4.351 -0.287 -0.927 1.00 0.00 C ATOM 49 O PHE A 3 3.130 -0.258 -1.076 1.00 0.00 O ATOM 50 CB PHE A 3 5.611 -0.648 -3.061 1.00 0.00 C ATOM 51 CG PHE A 3 6.243 0.098 -4.215 1.00 0.00 C ATOM 52 CD1 PHE A 3 5.494 1.038 -4.937 1.00 0.00 C ATOM 53 CD2 PHE A 3 7.572 -0.160 -4.574 1.00 0.00 C ATOM 54 CE1 PHE A 3 6.073 1.717 -6.015 1.00 0.00 C ATOM 55 CE2 PHE A 3 8.148 0.515 -5.659 1.00 0.00 C ATOM 56 CZ PHE A 3 7.399 1.452 -6.378 1.00 0.00 C ATOM 0 H PHE A 3 7.275 0.196 -1.382 1.00 0.00 H new ATOM 0 HA PHE A 3 4.730 1.189 -2.398 1.00 0.00 H new ATOM 0 HB2 PHE A 3 6.296 -1.407 -2.682 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.712 -1.167 -3.394 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.469 1.238 -4.661 1.00 0.00 H new ATOM 0 HD2 PHE A 3 8.153 -0.879 -4.015 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.497 2.445 -6.567 1.00 0.00 H new ATOM 0 HE2 PHE A 3 9.171 0.311 -5.940 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.844 1.972 -7.214 1.00 0.00 H new ATOM 66 N ASP A 4 4.929 -0.843 0.132 1.00 0.00 N ATOM 67 CA ASP A 4 4.115 -1.447 1.174 1.00 0.00 C ATOM 68 C ASP A 4 3.024 -0.460 1.567 1.00 0.00 C ATOM 69 O ASP A 4 1.986 -0.835 2.111 1.00 0.00 O ATOM 70 CB ASP A 4 4.980 -1.792 2.388 1.00 0.00 C ATOM 71 CG ASP A 4 5.628 -3.159 2.199 1.00 0.00 C ATOM 72 OD1 ASP A 4 6.172 -3.391 1.132 1.00 0.00 O ATOM 73 OD2 ASP A 4 5.572 -3.954 3.122 1.00 0.00 O ATOM 0 H ASP A 4 5.936 -0.887 0.288 1.00 0.00 H new ATOM 0 HA ASP A 4 3.665 -2.369 0.806 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.749 -1.032 2.524 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.369 -1.792 3.291 1.00 0.00 H new ATOM 78 N LYS A 5 3.280 0.808 1.262 1.00 0.00 N ATOM 79 CA LYS A 5 2.335 1.875 1.553 1.00 0.00 C ATOM 80 C LYS A 5 1.351 2.027 0.393 1.00 0.00 C ATOM 81 O LYS A 5 0.201 2.419 0.589 1.00 0.00 O ATOM 82 CB LYS A 5 3.096 3.187 1.777 1.00 0.00 C ATOM 83 CG LYS A 5 2.116 4.364 1.770 1.00 0.00 C ATOM 84 CD LYS A 5 2.800 5.601 2.358 1.00 0.00 C ATOM 85 CE LYS A 5 1.962 6.841 2.051 1.00 0.00 C ATOM 86 NZ LYS A 5 2.038 7.144 0.593 1.00 0.00 N ATOM 0 H LYS A 5 4.140 1.121 0.811 1.00 0.00 H new ATOM 0 HA LYS A 5 1.777 1.629 2.456 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.629 3.151 2.727 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.845 3.321 0.997 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.784 4.568 0.752 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.228 4.115 2.351 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.918 5.487 3.436 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.800 5.711 1.938 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.926 6.675 2.345 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.325 7.691 2.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.854 8.156 0.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.986 6.907 0.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.327 6.581 0.084 1.00 0.00 H new ATOM 100 N ILE A 6 1.813 1.704 -0.814 1.00 0.00 N ATOM 101 CA ILE A 6 0.965 1.799 -1.998 1.00 0.00 C ATOM 102 C ILE A 6 0.030 0.594 -2.074 1.00 0.00 C ATOM 103 O ILE A 6 -1.035 0.665 -2.683 1.00 0.00 O ATOM 104 CB ILE A 6 1.827 1.872 -3.272 1.00 0.00 C ATOM 105 CG1 ILE A 6 2.329 3.308 -3.475 1.00 0.00 C ATOM 106 CG2 ILE A 6 0.984 1.465 -4.486 1.00 0.00 C ATOM 107 CD1 ILE A 6 2.935 3.836 -2.174 1.00 0.00 C ATOM 0 H ILE A 6 2.762 1.377 -0.996 1.00 0.00 H new ATOM 0 HA ILE A 6 0.369 2.709 -1.924 1.00 0.00 H new ATOM 0 HB ILE A 6 2.676 1.196 -3.167 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.074 3.333 -4.270 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.506 3.949 -3.790 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.595 1.517 -5.387 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.621 0.446 -4.352 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.136 2.142 -4.583 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.289 4.856 -2.325 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.178 3.827 -1.390 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.771 3.202 -1.878 1.00 0.00 H new ATOM 119 N ARG A 7 0.438 -0.508 -1.454 1.00 0.00 N ATOM 120 CA ARG A 7 -0.378 -1.720 -1.448 1.00 0.00 C ATOM 121 C ARG A 7 -1.422 -1.655 -0.337 1.00 0.00 C ATOM 122 O ARG A 7 -2.610 -1.870 -0.572 1.00 0.00 O ATOM 123 CB ARG A 7 0.512 -2.950 -1.249 1.00 0.00 C ATOM 124 CG ARG A 7 -0.250 -4.215 -1.665 1.00 0.00 C ATOM 125 CD ARG A 7 -0.422 -4.253 -3.190 1.00 0.00 C ATOM 126 NE ARG A 7 -0.436 -5.633 -3.660 1.00 0.00 N ATOM 127 CZ ARG A 7 -0.875 -5.942 -4.876 1.00 0.00 C ATOM 128 NH1 ARG A 7 -1.304 -5.001 -5.674 1.00 0.00 N ATOM 129 NH2 ARG A 7 -0.878 -7.185 -5.272 1.00 0.00 N ATOM 0 H ARG A 7 1.322 -0.589 -0.952 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.890 -1.797 -2.407 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.422 -2.851 -1.841 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.817 -3.025 -0.205 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.291 -5.100 -1.331 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.226 -4.236 -1.181 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.350 -3.756 -3.471 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.390 -3.706 -3.669 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.103 -6.375 -3.044 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.302 -4.029 -5.364 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.641 -5.238 -6.607 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.544 -7.920 -4.649 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.215 -7.422 -6.205 1.00 0.00 H new ATOM 143 N GLN A 8 -0.962 -1.361 0.876 1.00 0.00 N ATOM 144 CA GLN A 8 -1.850 -1.273 2.025 1.00 0.00 C ATOM 145 C GLN A 8 -3.071 -0.421 1.701 1.00 0.00 C ATOM 146 O GLN A 8 -4.202 -0.803 1.999 1.00 0.00 O ATOM 147 CB GLN A 8 -1.095 -0.665 3.210 1.00 0.00 C ATOM 148 CG GLN A 8 -0.204 -1.731 3.852 1.00 0.00 C ATOM 149 CD GLN A 8 -1.059 -2.721 4.634 1.00 0.00 C ATOM 150 OE1 GLN A 8 -0.948 -3.931 4.435 1.00 0.00 O ATOM 151 NE2 GLN A 8 -1.912 -2.279 5.518 1.00 0.00 N ATOM 0 H GLN A 8 0.020 -1.180 1.086 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.189 -2.277 2.281 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -0.489 0.177 2.875 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -1.801 -0.277 3.944 1.00 0.00 H new ATOM 0 HG2 GLN A 8 0.362 -2.255 3.082 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.521 -1.260 4.516 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.003 -1.276 5.682 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.487 -2.936 6.045 1.00 0.00 H new ATOM 160 N VAL A 9 -2.839 0.735 1.092 1.00 0.00 N ATOM 161 CA VAL A 9 -3.934 1.630 0.738 1.00 0.00 C ATOM 162 C VAL A 9 -5.015 0.881 -0.036 1.00 0.00 C ATOM 163 O VAL A 9 -6.198 0.967 0.292 1.00 0.00 O ATOM 164 CB VAL A 9 -3.412 2.781 -0.121 1.00 0.00 C ATOM 165 CG1 VAL A 9 -2.776 2.217 -1.391 1.00 0.00 C ATOM 166 CG2 VAL A 9 -4.579 3.696 -0.493 1.00 0.00 C ATOM 0 H VAL A 9 -1.912 1.073 0.835 1.00 0.00 H new ATOM 0 HA VAL A 9 -4.363 2.022 1.660 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.665 3.349 0.434 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -2.403 3.036 -2.006 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.950 1.559 -1.123 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.521 1.653 -1.952 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.214 4.520 -1.106 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.322 3.128 -1.053 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.034 4.093 0.415 1.00 0.00 H new ATOM 176 N ILE A 10 -4.601 0.151 -1.068 1.00 0.00 N ATOM 177 CA ILE A 10 -5.544 -0.604 -1.885 1.00 0.00 C ATOM 178 C ILE A 10 -6.540 -1.342 -1.005 1.00 0.00 C ATOM 179 O ILE A 10 -7.711 -1.478 -1.356 1.00 0.00 O ATOM 180 CB ILE A 10 -4.793 -1.614 -2.759 1.00 0.00 C ATOM 181 CG1 ILE A 10 -3.718 -0.891 -3.582 1.00 0.00 C ATOM 182 CG2 ILE A 10 -5.773 -2.323 -3.697 1.00 0.00 C ATOM 183 CD1 ILE A 10 -4.358 0.166 -4.488 1.00 0.00 C ATOM 0 H ILE A 10 -3.626 0.067 -1.356 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.083 0.098 -2.522 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.316 -2.354 -2.117 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.997 -0.419 -2.915 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.168 -1.612 -4.187 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.232 -3.039 -4.315 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.525 -2.848 -3.108 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.261 -1.588 -4.337 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.582 0.669 -5.065 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.061 -0.315 -5.168 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.887 0.897 -3.877 1.00 0.00 H new ATOM 195 N ARG A 11 -6.072 -1.805 0.145 1.00 0.00 N ATOM 196 CA ARG A 11 -6.949 -2.514 1.065 1.00 0.00 C ATOM 197 C ARG A 11 -8.153 -1.638 1.352 1.00 0.00 C ATOM 198 O ARG A 11 -9.280 -2.119 1.468 1.00 0.00 O ATOM 199 CB ARG A 11 -6.214 -2.843 2.368 1.00 0.00 C ATOM 200 CG ARG A 11 -7.110 -3.701 3.270 1.00 0.00 C ATOM 201 CD ARG A 11 -7.401 -5.048 2.595 1.00 0.00 C ATOM 202 NE ARG A 11 -7.654 -6.072 3.600 1.00 0.00 N ATOM 203 CZ ARG A 11 -8.240 -7.221 3.277 1.00 0.00 C ATOM 204 NH1 ARG A 11 -8.602 -7.443 2.042 1.00 0.00 N ATOM 205 NH2 ARG A 11 -8.455 -8.125 4.192 1.00 0.00 N ATOM 0 H ARG A 11 -5.107 -1.705 0.460 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.268 -3.454 0.614 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.288 -3.374 2.149 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.939 -1.923 2.883 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.622 -3.865 4.231 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.044 -3.177 3.472 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.264 -4.954 1.937 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.556 -5.341 1.972 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.377 -5.905 4.567 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.435 -6.735 1.327 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.052 -8.324 1.793 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.174 -7.951 5.157 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.905 -9.006 3.943 1.00 0.00 H new ATOM 219 N LYS A 12 -7.898 -0.339 1.428 1.00 0.00 N ATOM 220 CA LYS A 12 -8.957 0.626 1.657 1.00 0.00 C ATOM 221 C LYS A 12 -9.562 1.011 0.315 1.00 0.00 C ATOM 222 O LYS A 12 -10.743 1.349 0.229 1.00 0.00 O ATOM 223 CB LYS A 12 -8.403 1.866 2.361 1.00 0.00 C ATOM 224 CG LYS A 12 -9.560 2.790 2.757 1.00 0.00 C ATOM 225 CD LYS A 12 -9.071 3.847 3.756 1.00 0.00 C ATOM 226 CE LYS A 12 -7.729 4.423 3.298 1.00 0.00 C ATOM 227 NZ LYS A 12 -7.445 5.677 4.050 1.00 0.00 N ATOM 0 H LYS A 12 -6.967 0.068 1.334 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.723 0.187 2.296 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.839 1.573 3.246 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.712 2.393 1.703 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.967 3.277 1.871 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.367 2.206 3.199 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.808 4.646 3.842 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.966 3.402 4.746 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.933 3.697 3.466 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.754 4.626 2.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.533 6.069 3.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.200 6.369 3.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.404 5.469 5.068 1.00 0.00 H new ATOM 241 N PHE A 13 -8.743 0.928 -0.740 1.00 0.00 N ATOM 242 CA PHE A 13 -9.209 1.244 -2.082 1.00 0.00 C ATOM 243 C PHE A 13 -8.139 0.956 -3.125 1.00 0.00 C ATOM 244 O PHE A 13 -7.296 1.803 -3.411 1.00 0.00 O ATOM 245 CB PHE A 13 -9.661 2.700 -2.167 1.00 0.00 C ATOM 246 CG PHE A 13 -8.508 3.678 -2.037 1.00 0.00 C ATOM 247 CD1 PHE A 13 -8.133 4.151 -0.773 1.00 0.00 C ATOM 248 CD2 PHE A 13 -7.846 4.149 -3.179 1.00 0.00 C ATOM 249 CE1 PHE A 13 -7.097 5.084 -0.651 1.00 0.00 C ATOM 250 CE2 PHE A 13 -6.813 5.086 -3.056 1.00 0.00 C ATOM 251 CZ PHE A 13 -6.439 5.552 -1.793 1.00 0.00 C ATOM 0 H PHE A 13 -7.764 0.647 -0.685 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.063 0.601 -2.295 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -10.167 2.865 -3.119 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.390 2.897 -1.381 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.644 3.795 0.109 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.133 3.788 -4.156 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.806 5.443 0.325 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.305 5.449 -3.937 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.641 6.274 -1.699 1.00 0.00 H new HETATM 261 N NH2 A 14 -8.126 -0.205 -3.720 1.00 0.00 N TER 264 NH2 A 14