USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=1 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+ 180:sc= -4.78! (180deg=-4.78!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -150:sc= -0.199 (180deg=-1.19) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.933 -1.964 0.329 1.00 0.00 N ATOM 2 CA ARG A 1 9.546 -0.641 0.020 1.00 0.00 C ATOM 3 C ARG A 1 8.468 0.437 0.077 1.00 0.00 C ATOM 4 O ARG A 1 7.355 0.192 0.542 1.00 0.00 O ATOM 5 CB ARG A 1 10.172 -0.676 -1.381 1.00 0.00 C ATOM 6 CG ARG A 1 10.708 -2.078 -1.682 1.00 0.00 C ATOM 7 CD ARG A 1 11.791 -2.446 -0.666 1.00 0.00 C ATOM 8 NE ARG A 1 12.351 -3.753 -0.982 1.00 0.00 N ATOM 9 CZ ARG A 1 13.499 -4.156 -0.450 1.00 0.00 C ATOM 10 NH1 ARG A 1 14.144 -3.376 0.374 1.00 0.00 N ATOM 11 NH2 ARG A 1 13.981 -5.330 -0.750 1.00 0.00 N ATOM 0 H1 ARG A 1 9.664 -2.703 0.291 1.00 0.00 H new ATOM 0 H2 ARG A 1 8.515 -1.939 1.281 1.00 0.00 H new ATOM 0 H3 ARG A 1 8.192 -2.175 -0.369 1.00 0.00 H new ATOM 0 HA ARG A 1 10.323 -0.418 0.751 1.00 0.00 H new ATOM 0 HB2 ARG A 1 9.429 -0.394 -2.127 1.00 0.00 H new ATOM 0 HB3 ARG A 1 10.980 0.052 -1.445 1.00 0.00 H new ATOM 0 HG2 ARG A 1 9.896 -2.804 -1.642 1.00 0.00 H new ATOM 0 HG3 ARG A 1 11.117 -2.112 -2.692 1.00 0.00 H new ATOM 0 HD2 ARG A 1 12.579 -1.693 -0.674 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.369 -2.456 0.339 1.00 0.00 H new ATOM 0 HE ARG A 1 11.852 -4.370 -1.623 1.00 0.00 H new ATOM 0 HH11 ARG A 1 13.766 -2.458 0.609 1.00 0.00 H new ATOM 0 HH12 ARG A 1 15.026 -3.684 0.783 1.00 0.00 H new ATOM 0 HH21 ARG A 1 13.476 -5.939 -1.394 1.00 0.00 H new ATOM 0 HH22 ARG A 1 14.863 -5.639 -0.341 1.00 0.00 H new ATOM 27 N LEU A 2 8.805 1.628 -0.407 1.00 0.00 N ATOM 28 CA LEU A 2 7.857 2.734 -0.416 1.00 0.00 C ATOM 29 C LEU A 2 6.511 2.276 -0.929 1.00 0.00 C ATOM 30 O LEU A 2 5.498 2.947 -0.735 1.00 0.00 O ATOM 31 CB LEU A 2 8.412 3.898 -1.254 1.00 0.00 C ATOM 32 CG LEU A 2 8.306 3.639 -2.753 1.00 0.00 C ATOM 33 CD1 LEU A 2 8.931 2.283 -3.091 1.00 0.00 C ATOM 34 CD2 LEU A 2 6.839 3.692 -3.184 1.00 0.00 C ATOM 0 H LEU A 2 9.721 1.850 -0.796 1.00 0.00 H new ATOM 0 HA LEU A 2 7.716 3.089 0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.870 4.811 -1.007 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.456 4.066 -0.990 1.00 0.00 H new ATOM 0 HG LEU A 2 8.851 4.410 -3.297 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.852 2.103 -4.163 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.981 2.284 -2.799 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.405 1.495 -2.552 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.768 3.506 -4.256 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.274 2.931 -2.646 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.429 4.676 -2.958 1.00 0.00 H new ATOM 46 N PHE A 3 6.505 1.133 -1.594 1.00 0.00 N ATOM 47 CA PHE A 3 5.280 0.596 -2.145 1.00 0.00 C ATOM 48 C PHE A 3 4.525 -0.217 -1.104 1.00 0.00 C ATOM 49 O PHE A 3 3.296 -0.284 -1.134 1.00 0.00 O ATOM 50 CB PHE A 3 5.602 -0.250 -3.369 1.00 0.00 C ATOM 51 CG PHE A 3 6.067 0.662 -4.482 1.00 0.00 C ATOM 52 CD1 PHE A 3 5.187 1.606 -5.027 1.00 0.00 C ATOM 53 CD2 PHE A 3 7.372 0.557 -4.980 1.00 0.00 C ATOM 54 CE1 PHE A 3 5.611 2.443 -6.066 1.00 0.00 C ATOM 55 CE2 PHE A 3 7.793 1.389 -6.025 1.00 0.00 C ATOM 56 CZ PHE A 3 6.911 2.330 -6.569 1.00 0.00 C ATOM 0 H PHE A 3 7.334 0.563 -1.763 1.00 0.00 H new ATOM 0 HA PHE A 3 4.635 1.422 -2.445 1.00 0.00 H new ATOM 0 HB2 PHE A 3 6.376 -0.980 -3.131 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.721 -0.810 -3.683 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.180 1.688 -4.645 1.00 0.00 H new ATOM 0 HD2 PHE A 3 8.054 -0.166 -4.558 1.00 0.00 H new ATOM 0 HE1 PHE A 3 4.934 3.176 -6.479 1.00 0.00 H new ATOM 0 HE2 PHE A 3 8.798 1.305 -6.411 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.235 2.969 -7.377 1.00 0.00 H new ATOM 66 N ASP A 4 5.254 -0.816 -0.168 1.00 0.00 N ATOM 67 CA ASP A 4 4.615 -1.589 0.880 1.00 0.00 C ATOM 68 C ASP A 4 3.465 -0.775 1.456 1.00 0.00 C ATOM 69 O ASP A 4 2.521 -1.315 2.032 1.00 0.00 O ATOM 70 CB ASP A 4 5.628 -1.915 1.978 1.00 0.00 C ATOM 71 CG ASP A 4 6.554 -3.038 1.519 1.00 0.00 C ATOM 72 OD1 ASP A 4 6.484 -3.398 0.355 1.00 0.00 O ATOM 73 OD2 ASP A 4 7.320 -3.520 2.338 1.00 0.00 O ATOM 0 H ASP A 4 6.272 -0.780 -0.117 1.00 0.00 H new ATOM 0 HA ASP A 4 4.234 -2.525 0.470 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.212 -1.027 2.220 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.107 -2.212 2.888 1.00 0.00 H new ATOM 78 N LYS A 5 3.561 0.539 1.273 1.00 0.00 N ATOM 79 CA LYS A 5 2.538 1.458 1.745 1.00 0.00 C ATOM 80 C LYS A 5 1.450 1.613 0.683 1.00 0.00 C ATOM 81 O LYS A 5 0.271 1.759 1.003 1.00 0.00 O ATOM 82 CB LYS A 5 3.176 2.820 2.057 1.00 0.00 C ATOM 83 CG LYS A 5 2.094 3.906 2.107 1.00 0.00 C ATOM 84 CD LYS A 5 2.649 5.166 2.784 1.00 0.00 C ATOM 85 CE LYS A 5 2.464 5.067 4.301 1.00 0.00 C ATOM 86 NZ LYS A 5 2.935 6.328 4.939 1.00 0.00 N ATOM 0 H LYS A 5 4.343 0.990 0.798 1.00 0.00 H new ATOM 0 HA LYS A 5 2.085 1.062 2.654 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.702 2.775 3.011 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.916 3.067 1.296 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.758 4.143 1.098 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.225 3.541 2.655 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.706 5.282 2.545 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.137 6.050 2.403 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.415 4.895 4.540 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.023 4.217 4.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.810 6.263 5.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.941 6.473 4.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.382 7.130 4.573 1.00 0.00 H new ATOM 100 N ILE A 6 1.860 1.568 -0.584 1.00 0.00 N ATOM 101 CA ILE A 6 0.917 1.692 -1.692 1.00 0.00 C ATOM 102 C ILE A 6 0.008 0.467 -1.745 1.00 0.00 C ATOM 103 O ILE A 6 -1.034 0.490 -2.392 1.00 0.00 O ATOM 104 CB ILE A 6 1.671 1.860 -3.025 1.00 0.00 C ATOM 105 CG1 ILE A 6 2.048 3.335 -3.221 1.00 0.00 C ATOM 106 CG2 ILE A 6 0.778 1.422 -4.191 1.00 0.00 C ATOM 107 CD1 ILE A 6 2.730 3.874 -1.960 1.00 0.00 C ATOM 0 H ILE A 6 2.833 1.447 -0.867 1.00 0.00 H new ATOM 0 HA ILE A 6 0.303 2.578 -1.531 1.00 0.00 H new ATOM 0 HB ILE A 6 2.570 1.244 -3.000 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.715 3.438 -4.077 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.155 3.921 -3.440 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.319 1.544 -5.129 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.502 0.375 -4.065 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.123 2.035 -4.209 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.994 4.921 -2.108 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.049 3.788 -1.113 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.633 3.297 -1.760 1.00 0.00 H new ATOM 119 N ARG A 7 0.414 -0.600 -1.064 1.00 0.00 N ATOM 120 CA ARG A 7 -0.377 -1.829 -1.037 1.00 0.00 C ATOM 121 C ARG A 7 -1.492 -1.727 0.000 1.00 0.00 C ATOM 122 O ARG A 7 -2.647 -2.040 -0.284 1.00 0.00 O ATOM 123 CB ARG A 7 0.525 -3.021 -0.702 1.00 0.00 C ATOM 124 CG ARG A 7 -0.232 -4.338 -0.956 1.00 0.00 C ATOM 125 CD ARG A 7 -0.046 -4.799 -2.414 1.00 0.00 C ATOM 126 NE ARG A 7 0.666 -6.081 -2.478 1.00 0.00 N ATOM 127 CZ ARG A 7 1.754 -6.336 -1.748 1.00 0.00 C ATOM 128 NH1 ARG A 7 2.256 -5.422 -0.966 1.00 0.00 N ATOM 129 NH2 ARG A 7 2.326 -7.505 -1.827 1.00 0.00 N ATOM 0 H ARG A 7 1.280 -0.641 -0.526 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.824 -1.974 -2.021 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.428 -2.987 -1.311 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.841 -2.968 0.340 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.131 -5.109 -0.276 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.293 -4.200 -0.745 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.020 -4.896 -2.895 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.510 -4.043 -2.969 1.00 0.00 H new ATOM 0 HE ARG A 7 0.316 -6.805 -3.105 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.817 -4.503 -0.908 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.088 -5.626 -0.412 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.942 -8.220 -2.445 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.158 -7.704 -1.271 1.00 0.00 H new ATOM 143 N GLN A 8 -1.136 -1.293 1.204 1.00 0.00 N ATOM 144 CA GLN A 8 -2.108 -1.161 2.279 1.00 0.00 C ATOM 145 C GLN A 8 -3.323 -0.362 1.820 1.00 0.00 C ATOM 146 O GLN A 8 -4.463 -0.793 1.988 1.00 0.00 O ATOM 147 CB GLN A 8 -1.460 -0.462 3.473 1.00 0.00 C ATOM 148 CG GLN A 8 -0.490 -1.421 4.165 1.00 0.00 C ATOM 149 CD GLN A 8 0.190 -0.719 5.335 1.00 0.00 C ATOM 150 OE1 GLN A 8 1.404 -0.521 5.320 1.00 0.00 O ATOM 151 NE2 GLN A 8 -0.525 -0.329 6.355 1.00 0.00 N ATOM 0 H GLN A 8 -0.184 -1.028 1.458 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.439 -2.159 2.568 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -0.930 0.431 3.141 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.226 -0.135 4.175 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -1.027 -2.301 4.520 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.259 -1.770 3.454 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -1.531 -0.494 6.365 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.077 0.141 7.142 1.00 0.00 H new ATOM 160 N VAL A 9 -3.070 0.809 1.246 1.00 0.00 N ATOM 161 CA VAL A 9 -4.152 1.666 0.775 1.00 0.00 C ATOM 162 C VAL A 9 -5.133 0.879 -0.084 1.00 0.00 C ATOM 163 O VAL A 9 -6.344 0.976 0.101 1.00 0.00 O ATOM 164 CB VAL A 9 -3.588 2.827 -0.041 1.00 0.00 C ATOM 165 CG1 VAL A 9 -2.749 2.281 -1.193 1.00 0.00 C ATOM 166 CG2 VAL A 9 -4.744 3.657 -0.600 1.00 0.00 C ATOM 0 H VAL A 9 -2.133 1.184 1.096 1.00 0.00 H new ATOM 0 HA VAL A 9 -4.678 2.053 1.648 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.962 3.452 0.596 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -2.347 3.110 -1.775 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.928 1.685 -0.795 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.372 1.657 -1.833 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.347 4.487 -1.184 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.367 3.030 -1.238 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.344 4.046 0.223 1.00 0.00 H new ATOM 176 N ILE A 10 -4.608 0.104 -1.027 1.00 0.00 N ATOM 177 CA ILE A 10 -5.468 -0.688 -1.904 1.00 0.00 C ATOM 178 C ILE A 10 -6.551 -1.369 -1.085 1.00 0.00 C ATOM 179 O ILE A 10 -7.694 -1.493 -1.525 1.00 0.00 O ATOM 180 CB ILE A 10 -4.652 -1.749 -2.649 1.00 0.00 C ATOM 181 CG1 ILE A 10 -3.523 -1.081 -3.438 1.00 0.00 C ATOM 182 CG2 ILE A 10 -5.559 -2.522 -3.608 1.00 0.00 C ATOM 183 CD1 ILE A 10 -4.092 -0.034 -4.402 1.00 0.00 C ATOM 0 H ILE A 10 -3.608 0.006 -1.204 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.924 -0.019 -2.633 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.222 -2.439 -1.923 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.821 -0.609 -2.751 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.966 -1.834 -3.996 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.973 -3.275 -4.135 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.354 -3.010 -3.044 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.997 -1.833 -4.330 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.277 0.432 -4.956 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.776 -0.516 -5.100 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.629 0.728 -3.836 1.00 0.00 H new ATOM 195 N ARG A 11 -6.188 -1.792 0.118 1.00 0.00 N ATOM 196 CA ARG A 11 -7.152 -2.437 0.996 1.00 0.00 C ATOM 197 C ARG A 11 -8.338 -1.508 1.157 1.00 0.00 C ATOM 198 O ARG A 11 -9.490 -1.941 1.214 1.00 0.00 O ATOM 199 CB ARG A 11 -6.528 -2.730 2.362 1.00 0.00 C ATOM 200 CG ARG A 11 -7.418 -3.711 3.131 1.00 0.00 C ATOM 201 CD ARG A 11 -7.116 -3.619 4.629 1.00 0.00 C ATOM 202 NE ARG A 11 -7.885 -4.618 5.361 1.00 0.00 N ATOM 203 CZ ARG A 11 -7.579 -4.941 6.614 1.00 0.00 C ATOM 204 NH1 ARG A 11 -6.581 -4.354 7.214 1.00 0.00 N ATOM 205 NH2 ARG A 11 -8.279 -5.844 7.244 1.00 0.00 N ATOM 0 H ARG A 11 -5.248 -1.702 0.503 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.468 -3.386 0.562 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.530 -3.150 2.235 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.415 -1.805 2.928 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.468 -3.484 2.948 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.245 -4.727 2.777 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.051 -3.771 4.802 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.360 -2.622 4.996 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.672 -5.078 4.904 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.035 -3.647 6.722 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.347 -4.602 8.175 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.061 -6.302 6.775 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.045 -6.092 8.205 1.00 0.00 H new ATOM 219 N LYS A 12 -8.036 -0.217 1.190 1.00 0.00 N ATOM 220 CA LYS A 12 -9.061 0.802 1.298 1.00 0.00 C ATOM 221 C LYS A 12 -9.602 1.086 -0.098 1.00 0.00 C ATOM 222 O LYS A 12 -10.773 1.426 -0.266 1.00 0.00 O ATOM 223 CB LYS A 12 -8.467 2.079 1.913 1.00 0.00 C ATOM 224 CG LYS A 12 -9.571 2.921 2.581 1.00 0.00 C ATOM 225 CD LYS A 12 -10.059 4.002 1.612 1.00 0.00 C ATOM 226 CE LYS A 12 -11.230 4.762 2.237 1.00 0.00 C ATOM 227 NZ LYS A 12 -12.244 3.792 2.738 1.00 0.00 N ATOM 0 H LYS A 12 -7.084 0.146 1.143 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.869 0.458 1.944 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.707 1.816 2.649 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.972 2.666 1.139 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.403 2.280 2.874 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.188 3.382 3.491 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.247 4.691 1.382 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.368 3.548 0.671 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.875 5.388 3.056 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.681 5.427 1.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.190 4.221 2.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.221 2.932 2.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.030 3.545 3.725 1.00 0.00 H new ATOM 241 N PHE A 13 -8.735 0.915 -1.101 1.00 0.00 N ATOM 242 CA PHE A 13 -9.128 1.127 -2.487 1.00 0.00 C ATOM 243 C PHE A 13 -8.011 0.733 -3.446 1.00 0.00 C ATOM 244 O PHE A 13 -7.106 1.519 -3.713 1.00 0.00 O ATOM 245 CB PHE A 13 -9.548 2.580 -2.710 1.00 0.00 C ATOM 246 CG PHE A 13 -8.368 3.533 -2.718 1.00 0.00 C ATOM 247 CD1 PHE A 13 -7.680 3.802 -3.909 1.00 0.00 C ATOM 248 CD2 PHE A 13 -7.990 4.181 -1.537 1.00 0.00 C ATOM 249 CE1 PHE A 13 -6.615 4.710 -3.913 1.00 0.00 C ATOM 250 CE2 PHE A 13 -6.925 5.086 -1.542 1.00 0.00 C ATOM 251 CZ PHE A 13 -6.237 5.353 -2.730 1.00 0.00 C ATOM 0 H PHE A 13 -7.763 0.632 -0.975 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.984 0.485 -2.695 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -10.081 2.659 -3.658 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.245 2.877 -1.927 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.972 3.308 -4.824 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.523 3.981 -0.619 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.084 4.914 -4.831 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.633 5.580 -0.627 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.416 6.054 -2.734 1.00 0.00 H new HETATM 261 N NH2 A 14 -8.022 -0.456 -3.983 1.00 0.00 N TER 264 NH2 A 14