USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 163 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 Set 1.1: A 1 LYS N :NH3+ -159:sc= 0.00219 (180deg=0) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot -18:sc= -1.94! USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot -170:sc= -3.44! USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.798 1.581 -7.104 1.00 0.00 N ATOM 2 CA LYS A 1 -3.076 2.016 -5.880 1.00 0.00 C ATOM 3 C LYS A 1 -3.978 1.939 -4.651 1.00 0.00 C ATOM 4 O LYS A 1 -5.002 1.255 -4.663 1.00 0.00 O ATOM 5 CB LYS A 1 -2.583 3.449 -6.095 1.00 0.00 C ATOM 6 CG LYS A 1 -1.074 3.598 -5.975 1.00 0.00 C ATOM 7 CD LYS A 1 -0.463 4.148 -7.255 1.00 0.00 C ATOM 8 CE LYS A 1 0.700 5.082 -6.961 1.00 0.00 C ATOM 9 NZ LYS A 1 1.255 5.687 -8.203 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.110 1.302 -7.832 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.410 0.771 -6.877 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.380 2.365 -7.461 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.231 1.352 -5.702 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -2.896 3.788 -7.083 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.063 4.103 -5.367 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.838 4.262 -5.144 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.629 2.630 -5.745 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.120 3.323 -7.879 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.225 4.682 -7.823 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.369 5.873 -6.289 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.485 4.532 -6.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.046 6.317 -7.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.595 4.934 -8.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.513 6.234 -8.685 1.00 0.00 H new ATOM 25 N TRP A 2 -3.597 2.648 -3.591 1.00 0.00 N ATOM 26 CA TRP A 2 -4.362 2.670 -2.371 1.00 0.00 C ATOM 27 C TRP A 2 -5.522 3.661 -2.518 1.00 0.00 C ATOM 28 O TRP A 2 -6.427 3.432 -3.320 1.00 0.00 O ATOM 29 CB TRP A 2 -3.418 3.033 -1.224 1.00 0.00 C ATOM 30 CG TRP A 2 -3.619 2.237 0.024 1.00 0.00 C ATOM 31 CD1 TRP A 2 -3.907 0.907 0.128 1.00 0.00 C ATOM 32 CD2 TRP A 2 -3.520 2.736 1.353 1.00 0.00 C ATOM 33 NE1 TRP A 2 -3.995 0.554 1.457 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.761 1.663 2.228 1.00 0.00 C ATOM 35 CE3 TRP A 2 -3.253 3.991 1.882 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -3.738 1.815 3.613 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -3.231 4.146 3.249 1.00 0.00 C ATOM 38 CH2 TRP A 2 -3.472 3.065 4.106 1.00 0.00 C ATOM 0 H TRP A 2 -2.751 3.217 -3.565 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.801 1.696 -2.155 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.390 2.901 -1.562 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.543 4.090 -0.989 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.045 0.233 -0.705 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.201 -0.381 1.810 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -3.066 4.832 1.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.923 0.980 4.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -3.024 5.119 3.669 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.448 3.220 5.175 1.00 0.00 H new ATOM 49 N TYR A 3 -5.513 4.751 -1.752 1.00 0.00 N ATOM 50 CA TYR A 3 -6.577 5.723 -1.825 1.00 0.00 C ATOM 51 C TYR A 3 -6.181 7.053 -1.173 1.00 0.00 C ATOM 52 O TYR A 3 -5.897 8.039 -1.855 1.00 0.00 O ATOM 53 CB TYR A 3 -7.805 5.178 -1.113 1.00 0.00 C ATOM 54 CG TYR A 3 -7.665 3.770 -0.576 1.00 0.00 C ATOM 55 CD1 TYR A 3 -6.648 3.447 0.315 1.00 0.00 C ATOM 56 CD2 TYR A 3 -8.556 2.773 -0.949 1.00 0.00 C ATOM 57 CE1 TYR A 3 -6.526 2.165 0.814 1.00 0.00 C ATOM 58 CE2 TYR A 3 -8.437 1.489 -0.453 1.00 0.00 C ATOM 59 CZ TYR A 3 -7.420 1.192 0.429 1.00 0.00 C ATOM 60 OH TYR A 3 -7.302 -0.084 0.930 1.00 0.00 O ATOM 0 H TYR A 3 -4.779 4.973 -1.079 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.787 5.907 -2.879 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.051 5.843 -0.285 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.648 5.204 -1.804 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.945 4.208 0.621 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.355 3.005 -1.638 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.731 1.927 1.505 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.136 0.723 -0.754 1.00 0.00 H new ATOM 0 HH TYR A 3 -6.402 -0.209 1.297 1.00 0.00 H new ATOM 70 N PHE A 4 -6.204 7.062 0.158 1.00 0.00 N ATOM 71 CA PHE A 4 -5.891 8.251 0.953 1.00 0.00 C ATOM 72 C PHE A 4 -4.581 8.906 0.519 1.00 0.00 C ATOM 73 O PHE A 4 -4.370 10.096 0.751 1.00 0.00 O ATOM 74 CB PHE A 4 -5.812 7.899 2.449 1.00 0.00 C ATOM 75 CG PHE A 4 -6.654 6.720 2.864 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.151 5.433 2.768 1.00 0.00 C ATOM 77 CD2 PHE A 4 -7.939 6.897 3.352 1.00 0.00 C ATOM 78 CE1 PHE A 4 -6.908 4.341 3.147 1.00 0.00 C ATOM 79 CE2 PHE A 4 -8.704 5.810 3.734 1.00 0.00 C ATOM 80 CZ PHE A 4 -8.189 4.531 3.632 1.00 0.00 C ATOM 0 H PHE A 4 -6.441 6.243 0.719 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.699 8.963 0.784 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.773 7.694 2.706 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.118 8.769 3.030 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.151 5.281 2.391 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -8.347 7.894 3.435 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.501 3.344 3.065 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -9.704 5.960 4.112 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.786 3.682 3.931 1.00 0.00 H new ATOM 90 N ARG A 5 -3.701 8.126 -0.091 1.00 0.00 N ATOM 91 CA ARG A 5 -2.406 8.638 -0.532 1.00 0.00 C ATOM 92 C ARG A 5 -2.112 8.234 -1.972 1.00 0.00 C ATOM 93 O ARG A 5 -1.564 9.019 -2.746 1.00 0.00 O ATOM 94 CB ARG A 5 -1.286 8.142 0.391 1.00 0.00 C ATOM 95 CG ARG A 5 -1.687 7.009 1.330 1.00 0.00 C ATOM 96 CD ARG A 5 -0.806 5.793 1.121 1.00 0.00 C ATOM 97 NE ARG A 5 -0.873 5.310 -0.254 1.00 0.00 N ATOM 98 CZ ARG A 5 -0.240 4.228 -0.687 1.00 0.00 C ATOM 99 NH1 ARG A 5 0.565 3.558 0.125 1.00 0.00 N ATOM 100 NH2 ARG A 5 -0.400 3.824 -1.940 1.00 0.00 N ATOM 0 H ARG A 5 -3.857 7.138 -0.293 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.448 9.726 -0.484 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.450 7.808 -0.223 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.928 8.981 0.988 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.610 7.345 2.364 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.730 6.741 1.158 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.225 6.043 1.369 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.114 4.999 1.801 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.439 5.835 -0.921 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.699 3.874 1.085 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.051 2.726 -0.210 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.010 4.345 -2.570 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.087 2.992 -2.274 1.00 0.00 H new ATOM 114 N VAL A 6 -2.478 7.002 -2.323 1.00 0.00 N ATOM 115 CA VAL A 6 -2.262 6.477 -3.668 1.00 0.00 C ATOM 116 C VAL A 6 -0.892 6.876 -4.226 1.00 0.00 C ATOM 117 O VAL A 6 -0.797 7.492 -5.288 1.00 0.00 O ATOM 118 CB VAL A 6 -3.373 6.957 -4.625 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.476 8.470 -4.589 1.00 0.00 C ATOM 120 CG2 VAL A 6 -3.138 6.457 -6.046 1.00 0.00 C ATOM 0 H VAL A 6 -2.929 6.345 -1.687 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.293 5.390 -3.594 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.320 6.536 -4.287 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.263 8.797 -5.268 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.713 8.795 -3.576 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.526 8.907 -4.897 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.939 6.813 -6.694 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.182 6.833 -6.410 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.125 5.367 -6.051 1.00 0.00 H new ATOM 130 N TYR A 7 0.170 6.514 -3.509 1.00 0.00 N ATOM 131 CA TYR A 7 1.526 6.829 -3.947 1.00 0.00 C ATOM 132 C TYR A 7 2.393 5.574 -4.028 1.00 0.00 C ATOM 133 O TYR A 7 3.611 5.657 -4.192 1.00 0.00 O ATOM 134 CB TYR A 7 2.169 7.862 -3.012 1.00 0.00 C ATOM 135 CG TYR A 7 2.217 7.473 -1.542 1.00 0.00 C ATOM 136 CD1 TYR A 7 2.323 6.144 -1.133 1.00 0.00 C ATOM 137 CD2 TYR A 7 2.177 8.455 -0.559 1.00 0.00 C ATOM 138 CE1 TYR A 7 2.381 5.811 0.208 1.00 0.00 C ATOM 139 CE2 TYR A 7 2.239 8.129 0.782 1.00 0.00 C ATOM 140 CZ TYR A 7 2.340 6.807 1.160 1.00 0.00 C ATOM 141 OH TYR A 7 2.402 6.480 2.496 1.00 0.00 O ATOM 0 H TYR A 7 0.117 6.005 -2.627 1.00 0.00 H new ATOM 0 HA TYR A 7 1.459 7.255 -4.948 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.187 8.052 -3.353 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.622 8.800 -3.104 1.00 0.00 H new ATOM 0 HD1 TYR A 7 2.360 5.361 -1.876 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.096 9.492 -0.849 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.458 4.776 0.508 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.208 8.906 1.531 1.00 0.00 H new ATOM 0 HH TYR A 7 2.362 7.297 3.035 1.00 0.00 H new ATOM 151 N TYR A 8 1.758 4.412 -3.898 1.00 0.00 N ATOM 152 CA TYR A 8 2.461 3.138 -3.943 1.00 0.00 C ATOM 153 C TYR A 8 1.674 2.144 -4.821 1.00 0.00 C ATOM 154 O TYR A 8 1.632 2.325 -6.034 1.00 0.00 O ATOM 155 CB TYR A 8 2.697 2.662 -2.491 1.00 0.00 C ATOM 156 CG TYR A 8 2.849 1.170 -2.283 1.00 0.00 C ATOM 157 CD1 TYR A 8 3.318 0.343 -3.288 1.00 0.00 C ATOM 158 CD2 TYR A 8 2.506 0.590 -1.070 1.00 0.00 C ATOM 159 CE1 TYR A 8 3.436 -1.008 -3.096 1.00 0.00 C ATOM 160 CE2 TYR A 8 2.632 -0.765 -0.867 1.00 0.00 C ATOM 161 CZ TYR A 8 3.091 -1.564 -1.884 1.00 0.00 C ATOM 162 OH TYR A 8 3.235 -2.920 -1.683 1.00 0.00 O ATOM 0 H TYR A 8 0.751 4.329 -3.760 1.00 0.00 H new ATOM 0 HA TYR A 8 3.442 3.228 -4.410 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.595 3.152 -2.114 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.864 3.008 -1.879 1.00 0.00 H new ATOM 0 HD1 TYR A 8 3.596 0.770 -4.240 1.00 0.00 H new ATOM 0 HD2 TYR A 8 2.133 1.213 -0.271 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.800 -1.637 -3.895 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.371 -1.198 0.088 1.00 0.00 H new ATOM 0 HH TYR A 8 2.803 -3.174 -0.841 1.00 0.00 H new ATOM 172 N ARG A 9 1.031 1.127 -4.221 1.00 0.00 N ATOM 173 CA ARG A 9 0.235 0.139 -4.967 1.00 0.00 C ATOM 174 C ARG A 9 0.221 -1.223 -4.294 1.00 0.00 C ATOM 175 O ARG A 9 -0.804 -1.648 -3.761 1.00 0.00 O ATOM 176 CB ARG A 9 0.674 -0.004 -6.437 1.00 0.00 C ATOM 177 CG ARG A 9 2.168 -0.225 -6.634 1.00 0.00 C ATOM 178 CD ARG A 9 2.691 0.513 -7.857 1.00 0.00 C ATOM 179 NE ARG A 9 1.814 0.352 -9.015 1.00 0.00 N ATOM 180 CZ ARG A 9 2.064 0.877 -10.213 1.00 0.00 C ATOM 181 NH1 ARG A 9 3.161 1.598 -10.415 1.00 0.00 N ATOM 182 NH2 ARG A 9 1.217 0.679 -11.213 1.00 0.00 N ATOM 0 H ARG A 9 1.048 0.968 -3.214 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.781 0.535 -4.962 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.135 -0.839 -6.884 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.378 0.894 -6.980 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.705 0.113 -5.748 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.367 -1.291 -6.740 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.792 1.573 -7.624 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.687 0.145 -8.103 1.00 0.00 H new ATOM 0 HE ARG A 9 0.961 -0.194 -8.899 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.818 1.752 -9.650 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.347 1.997 -11.335 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.374 0.125 -11.065 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.408 1.081 -12.131 1.00 0.00 H new ATOM 196 N GLY A 10 1.347 -1.905 -4.340 1.00 0.00 N ATOM 197 CA GLY A 10 1.475 -3.224 -3.750 1.00 0.00 C ATOM 198 C GLY A 10 0.742 -3.418 -2.420 1.00 0.00 C ATOM 199 O GLY A 10 0.532 -4.559 -2.010 1.00 0.00 O ATOM 0 H GLY A 10 2.198 -1.563 -4.786 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.103 -3.961 -4.462 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.533 -3.435 -3.597 1.00 0.00 H new ATOM 203 N ILE A 11 0.369 -2.323 -1.733 1.00 0.00 N ATOM 204 CA ILE A 11 -0.327 -2.422 -0.441 1.00 0.00 C ATOM 205 C ILE A 11 -1.286 -3.607 -0.406 1.00 0.00 C ATOM 206 O ILE A 11 -1.729 -4.101 -1.442 1.00 0.00 O ATOM 207 CB ILE A 11 -1.133 -1.145 -0.089 1.00 0.00 C ATOM 208 CG1 ILE A 11 -0.218 0.075 -0.011 1.00 0.00 C ATOM 209 CG2 ILE A 11 -1.870 -1.338 1.234 1.00 0.00 C ATOM 210 CD1 ILE A 11 -0.874 1.281 0.628 1.00 0.00 C ATOM 0 H ILE A 11 0.537 -1.368 -2.049 1.00 0.00 H new ATOM 0 HA ILE A 11 0.465 -2.555 0.296 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.862 -0.972 -0.880 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.675 -0.186 0.556 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.109 0.339 -1.017 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.433 -0.435 1.472 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.555 -2.181 1.149 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.149 -1.535 2.027 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.167 2.110 0.651 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.751 1.568 0.048 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.176 1.034 1.646 1.00 0.00 H new ATOM 222 N TYR A 12 -1.610 -4.046 0.802 1.00 0.00 N ATOM 223 CA TYR A 12 -2.522 -5.162 0.995 1.00 0.00 C ATOM 224 C TYR A 12 -3.973 -4.691 0.987 1.00 0.00 C ATOM 225 O TYR A 12 -4.780 -5.126 1.807 1.00 0.00 O ATOM 226 CB TYR A 12 -2.206 -5.874 2.314 1.00 0.00 C ATOM 227 CG TYR A 12 -1.347 -7.105 2.146 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.462 -7.220 1.082 1.00 0.00 C ATOM 229 CD2 TYR A 12 -1.423 -8.156 3.050 1.00 0.00 C ATOM 230 CE1 TYR A 12 0.321 -8.344 0.922 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.643 -9.285 2.899 1.00 0.00 C ATOM 232 CZ TYR A 12 0.229 -9.376 1.833 1.00 0.00 C ATOM 233 OH TYR A 12 1.008 -10.498 1.678 1.00 0.00 O ATOM 0 H TYR A 12 -1.252 -3.643 1.668 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.388 -5.860 0.169 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.700 -5.177 2.982 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -3.141 -6.157 2.798 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.385 -6.414 0.367 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.104 -8.089 3.886 1.00 0.00 H new ATOM 0 HE1 TYR A 12 1.003 -8.416 0.088 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.715 -10.093 3.612 1.00 0.00 H new ATOM 0 HH TYR A 12 0.822 -11.128 2.405 1.00 0.00 H new ATOM 243 N TYR A 13 -4.305 -3.804 0.053 1.00 0.00 N ATOM 244 CA TYR A 13 -5.662 -3.295 -0.048 1.00 0.00 C ATOM 245 C TYR A 13 -6.533 -4.258 -0.843 1.00 0.00 C ATOM 246 O TYR A 13 -7.676 -4.532 -0.473 1.00 0.00 O ATOM 247 CB TYR A 13 -5.679 -1.905 -0.690 1.00 0.00 C ATOM 248 CG TYR A 13 -5.396 -1.893 -2.178 1.00 0.00 C ATOM 249 CD1 TYR A 13 -6.393 -2.201 -3.096 1.00 0.00 C ATOM 250 CD2 TYR A 13 -4.138 -1.565 -2.663 1.00 0.00 C ATOM 251 CE1 TYR A 13 -6.143 -2.184 -4.454 1.00 0.00 C ATOM 252 CE2 TYR A 13 -3.881 -1.545 -4.022 1.00 0.00 C ATOM 253 CZ TYR A 13 -4.886 -1.855 -4.912 1.00 0.00 C ATOM 254 OH TYR A 13 -4.633 -1.836 -6.265 1.00 0.00 O ATOM 0 H TYR A 13 -3.656 -3.428 -0.638 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.068 -3.208 0.960 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.654 -1.451 -0.516 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.941 -1.279 -0.188 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.380 -2.458 -2.741 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.347 -1.322 -1.969 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.929 -2.427 -5.154 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.897 -1.287 -4.384 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.699 -1.583 -6.420 1.00 0.00 H new ATOM 264 N ARG A 14 -5.982 -4.769 -1.938 1.00 0.00 N ATOM 265 CA ARG A 14 -6.707 -5.707 -2.789 1.00 0.00 C ATOM 266 C ARG A 14 -6.253 -7.146 -2.550 1.00 0.00 C ATOM 267 O ARG A 14 -7.072 -8.024 -2.279 1.00 0.00 O ATOM 268 CB ARG A 14 -6.523 -5.343 -4.264 1.00 0.00 C ATOM 269 CG ARG A 14 -7.783 -4.798 -4.916 1.00 0.00 C ATOM 270 CD ARG A 14 -7.571 -4.537 -6.400 1.00 0.00 C ATOM 271 NE ARG A 14 -7.504 -5.778 -7.168 1.00 0.00 N ATOM 272 CZ ARG A 14 -7.084 -5.847 -8.430 1.00 0.00 C ATOM 273 NH1 ARG A 14 -6.695 -4.750 -9.068 1.00 0.00 N ATOM 274 NH2 ARG A 14 -7.053 -7.016 -9.055 1.00 0.00 N ATOM 0 H ARG A 14 -5.038 -4.551 -2.257 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.763 -5.636 -2.530 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.729 -4.601 -4.351 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.194 -6.227 -4.810 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.600 -5.507 -4.783 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.080 -3.873 -4.421 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.385 -3.919 -6.780 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.649 -3.973 -6.541 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.796 -6.642 -6.711 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.717 -3.848 -8.592 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.374 -4.809 -10.034 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.351 -7.862 -8.569 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.731 -7.069 -10.022 1.00 0.00 H new ATOM 288 N ARG A 15 -4.946 -7.386 -2.661 1.00 0.00 N ATOM 289 CA ARG A 15 -4.390 -8.725 -2.462 1.00 0.00 C ATOM 290 C ARG A 15 -4.982 -9.388 -1.233 1.00 0.00 C ATOM 291 O ARG A 15 -5.212 -10.598 -1.212 1.00 0.00 O ATOM 292 CB ARG A 15 -2.862 -8.658 -2.314 1.00 0.00 C ATOM 293 CG ARG A 15 -2.366 -8.477 -0.884 1.00 0.00 C ATOM 294 CD ARG A 15 -2.445 -9.773 -0.077 1.00 0.00 C ATOM 295 NE ARG A 15 -2.552 -10.961 -0.923 1.00 0.00 N ATOM 296 CZ ARG A 15 -1.512 -11.555 -1.504 1.00 0.00 C ATOM 297 NH1 ARG A 15 -0.286 -11.074 -1.340 1.00 0.00 N ATOM 298 NH2 ARG A 15 -1.699 -12.632 -2.254 1.00 0.00 N ATOM 0 H ARG A 15 -4.254 -6.672 -2.887 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.645 -9.319 -3.340 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.431 -9.573 -2.720 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.488 -7.833 -2.921 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.335 -8.124 -0.901 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.959 -7.707 -0.390 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.559 -9.859 0.552 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.306 -9.729 0.590 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.479 -11.358 -1.077 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.136 -10.244 -0.766 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.506 -11.534 -1.788 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.639 -13.005 -2.386 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.903 -13.088 -2.700 1.00 0.00 H new ATOM 312 N TYR A 16 -5.184 -8.579 -0.201 1.00 0.00 N ATOM 313 CA TYR A 16 -5.706 -9.042 1.077 1.00 0.00 C ATOM 314 C TYR A 16 -6.587 -10.288 0.938 1.00 0.00 C ATOM 315 O TYR A 16 -6.439 -11.248 1.694 1.00 0.00 O ATOM 316 CB TYR A 16 -6.480 -7.909 1.766 1.00 0.00 C ATOM 317 CG TYR A 16 -7.939 -7.818 1.367 1.00 0.00 C ATOM 318 CD1 TYR A 16 -8.319 -7.194 0.186 1.00 0.00 C ATOM 319 CD2 TYR A 16 -8.934 -8.355 2.174 1.00 0.00 C ATOM 320 CE1 TYR A 16 -9.649 -7.107 -0.180 1.00 0.00 C ATOM 321 CE2 TYR A 16 -10.267 -8.273 1.815 1.00 0.00 C ATOM 322 CZ TYR A 16 -10.618 -7.647 0.637 1.00 0.00 C ATOM 323 OH TYR A 16 -11.943 -7.561 0.278 1.00 0.00 O ATOM 0 H TYR A 16 -4.989 -7.578 -0.228 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.853 -9.329 1.692 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.419 -8.047 2.845 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.993 -6.961 1.538 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.562 -6.770 -0.457 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.662 -8.845 3.097 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.927 -6.618 -1.102 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -11.029 -8.696 2.453 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.496 -7.992 0.962 1.00 0.00 H new