USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 1 LYS N :NH3+ 177:sc= -3.05 (180deg=-3.11) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot -69:sc= 0.0226 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= -0.0111 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -49:sc= 0.598 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.041 2.887 -3.748 1.00 0.00 N ATOM 2 CA LYS A 1 -2.071 3.452 -4.649 1.00 0.00 C ATOM 3 C LYS A 1 -3.480 3.144 -4.153 1.00 0.00 C ATOM 4 O LYS A 1 -4.460 3.500 -4.807 1.00 0.00 O ATOM 5 CB LYS A 1 -1.871 2.870 -6.050 1.00 0.00 C ATOM 6 CG LYS A 1 -2.638 3.615 -7.131 1.00 0.00 C ATOM 7 CD LYS A 1 -1.701 4.284 -8.125 1.00 0.00 C ATOM 8 CE LYS A 1 -1.677 3.548 -9.455 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.289 3.361 -9.964 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.096 3.071 -4.142 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.118 3.331 -2.811 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.184 1.861 -3.657 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.961 4.536 -4.669 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.809 2.886 -6.293 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.182 1.825 -6.049 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.292 2.920 -7.658 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.278 4.368 -6.670 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.016 5.315 -8.285 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.694 4.319 -7.710 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.155 2.575 -9.340 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.260 4.105 -10.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.318 2.855 -10.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 0.159 4.290 -10.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.261 2.807 -9.277 1.00 0.00 H new ATOM 25 N TRP A 2 -3.587 2.469 -3.008 1.00 0.00 N ATOM 26 CA TRP A 2 -4.892 2.121 -2.477 1.00 0.00 C ATOM 27 C TRP A 2 -5.817 3.336 -2.324 1.00 0.00 C ATOM 28 O TRP A 2 -6.680 3.560 -3.172 1.00 0.00 O ATOM 29 CB TRP A 2 -4.809 1.297 -1.179 1.00 0.00 C ATOM 30 CG TRP A 2 -3.960 1.813 -0.034 1.00 0.00 C ATOM 31 CD1 TRP A 2 -3.937 1.247 1.210 1.00 0.00 C ATOM 32 CD2 TRP A 2 -3.033 2.929 0.025 1.00 0.00 C ATOM 33 NE1 TRP A 2 -3.075 1.922 2.033 1.00 0.00 N ATOM 34 CE2 TRP A 2 -2.510 2.954 1.338 1.00 0.00 C ATOM 35 CE3 TRP A 2 -2.590 3.909 -0.877 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -1.581 3.897 1.761 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -1.664 4.842 -0.448 1.00 0.00 C ATOM 38 CH2 TRP A 2 -1.169 4.828 0.858 1.00 0.00 C ATOM 0 H TRP A 2 -2.796 2.159 -2.443 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.348 1.475 -3.227 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.825 1.170 -0.804 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.440 0.306 -1.442 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.519 0.386 1.504 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -2.885 1.691 3.008 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.966 3.934 -1.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -1.199 3.891 2.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.316 5.597 -1.137 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.445 5.571 1.157 1.00 0.00 H new ATOM 49 N TYR A 3 -5.673 4.104 -1.247 1.00 0.00 N ATOM 50 CA TYR A 3 -6.541 5.255 -1.026 1.00 0.00 C ATOM 51 C TYR A 3 -5.774 6.532 -0.685 1.00 0.00 C ATOM 52 O TYR A 3 -4.547 6.551 -0.628 1.00 0.00 O ATOM 53 CB TYR A 3 -7.529 4.941 0.098 1.00 0.00 C ATOM 54 CG TYR A 3 -6.943 4.092 1.203 1.00 0.00 C ATOM 55 CD1 TYR A 3 -5.650 4.309 1.654 1.00 0.00 C ATOM 56 CD2 TYR A 3 -7.677 3.067 1.782 1.00 0.00 C ATOM 57 CE1 TYR A 3 -5.100 3.525 2.650 1.00 0.00 C ATOM 58 CE2 TYR A 3 -7.135 2.278 2.779 1.00 0.00 C ATOM 59 CZ TYR A 3 -5.846 2.509 3.205 1.00 0.00 C ATOM 60 OH TYR A 3 -5.303 1.725 4.199 1.00 0.00 O ATOM 0 H TYR A 3 -4.972 3.952 -0.522 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.065 5.440 -1.964 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.890 5.877 0.524 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.393 4.428 -0.323 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.063 5.104 1.219 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.688 2.883 1.449 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.092 3.708 2.991 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.719 1.485 3.222 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.597 1.160 3.821 1.00 0.00 H new ATOM 70 N PHE A 4 -6.559 7.589 -0.462 1.00 0.00 N ATOM 71 CA PHE A 4 -6.092 8.936 -0.113 1.00 0.00 C ATOM 72 C PHE A 4 -4.654 9.269 -0.545 1.00 0.00 C ATOM 73 O PHE A 4 -4.465 10.148 -1.386 1.00 0.00 O ATOM 74 CB PHE A 4 -6.353 9.217 1.379 1.00 0.00 C ATOM 75 CG PHE A 4 -5.380 8.637 2.366 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.230 7.271 2.483 1.00 0.00 C ATOM 77 CD2 PHE A 4 -4.654 9.465 3.210 1.00 0.00 C ATOM 78 CE1 PHE A 4 -4.363 6.731 3.416 1.00 0.00 C ATOM 79 CE2 PHE A 4 -3.791 8.933 4.152 1.00 0.00 C ATOM 80 CZ PHE A 4 -3.645 7.563 4.253 1.00 0.00 C ATOM 0 H PHE A 4 -7.576 7.529 -0.521 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.687 9.626 -0.711 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.375 10.298 1.521 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.347 8.843 1.625 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.796 6.615 1.838 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.764 10.537 3.131 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.248 5.660 3.490 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.233 9.587 4.806 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.971 7.143 4.985 1.00 0.00 H new ATOM 90 N ARG A 5 -3.643 8.606 0.007 1.00 0.00 N ATOM 91 CA ARG A 5 -2.259 8.907 -0.376 1.00 0.00 C ATOM 92 C ARG A 5 -1.949 8.375 -1.759 1.00 0.00 C ATOM 93 O ARG A 5 -1.316 9.057 -2.566 1.00 0.00 O ATOM 94 CB ARG A 5 -1.281 8.337 0.643 1.00 0.00 C ATOM 95 CG ARG A 5 -1.671 8.655 2.068 1.00 0.00 C ATOM 96 CD ARG A 5 -1.582 10.149 2.352 1.00 0.00 C ATOM 97 NE ARG A 5 -2.692 10.902 1.759 1.00 0.00 N ATOM 98 CZ ARG A 5 -3.078 12.105 2.179 1.00 0.00 C ATOM 99 NH1 ARG A 5 -2.448 12.700 3.183 1.00 0.00 N ATOM 100 NH2 ARG A 5 -4.097 12.717 1.591 1.00 0.00 N ATOM 0 H ARG A 5 -3.746 7.871 0.707 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.147 9.991 -0.395 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.223 7.256 0.519 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.285 8.734 0.446 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.688 8.308 2.254 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.019 8.114 2.754 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.573 10.310 3.430 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.639 10.533 1.964 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.197 10.480 0.980 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.662 12.236 3.639 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.749 13.622 3.499 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.585 12.266 0.817 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.393 13.639 1.913 1.00 0.00 H new ATOM 114 N VAL A 6 -2.420 7.165 -2.037 1.00 0.00 N ATOM 115 CA VAL A 6 -2.218 6.537 -3.338 1.00 0.00 C ATOM 116 C VAL A 6 -0.840 6.886 -3.924 1.00 0.00 C ATOM 117 O VAL A 6 -0.736 7.633 -4.896 1.00 0.00 O ATOM 118 CB VAL A 6 -3.346 6.969 -4.306 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.684 8.440 -4.095 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.987 6.693 -5.764 1.00 0.00 C ATOM 0 H VAL A 6 -2.947 6.596 -1.375 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.252 5.456 -3.206 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.227 6.369 -4.079 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.479 8.733 -4.781 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.016 8.593 -3.068 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.799 9.047 -4.284 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.807 7.012 -6.407 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.084 7.244 -6.027 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.813 5.626 -5.900 1.00 0.00 H new ATOM 130 N TYR A 7 0.218 6.361 -3.306 1.00 0.00 N ATOM 131 CA TYR A 7 1.576 6.640 -3.756 1.00 0.00 C ATOM 132 C TYR A 7 2.424 5.373 -3.916 1.00 0.00 C ATOM 133 O TYR A 7 3.590 5.455 -4.307 1.00 0.00 O ATOM 134 CB TYR A 7 2.256 7.595 -2.773 1.00 0.00 C ATOM 135 CG TYR A 7 2.104 7.215 -1.311 1.00 0.00 C ATOM 136 CD1 TYR A 7 2.001 5.886 -0.907 1.00 0.00 C ATOM 137 CD2 TYR A 7 2.069 8.198 -0.328 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.865 5.552 0.426 1.00 0.00 C ATOM 139 CE2 TYR A 7 1.935 7.869 1.008 1.00 0.00 C ATOM 140 CZ TYR A 7 1.834 6.546 1.379 1.00 0.00 C ATOM 141 OH TYR A 7 1.701 6.216 2.708 1.00 0.00 O ATOM 0 H TYR A 7 0.159 5.743 -2.496 1.00 0.00 H new ATOM 0 HA TYR A 7 1.499 7.098 -4.742 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.318 7.646 -3.013 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.848 8.595 -2.919 1.00 0.00 H new ATOM 0 HD1 TYR A 7 2.028 5.102 -1.650 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.148 9.237 -0.613 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.783 4.516 0.720 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.910 8.646 1.758 1.00 0.00 H new ATOM 0 HH TYR A 7 1.698 7.033 3.249 1.00 0.00 H new ATOM 151 N TYR A 8 1.858 4.210 -3.602 1.00 0.00 N ATOM 152 CA TYR A 8 2.604 2.957 -3.708 1.00 0.00 C ATOM 153 C TYR A 8 2.127 2.103 -4.897 1.00 0.00 C ATOM 154 O TYR A 8 2.715 2.161 -5.975 1.00 0.00 O ATOM 155 CB TYR A 8 2.518 2.171 -2.384 1.00 0.00 C ATOM 156 CG TYR A 8 2.633 0.671 -2.553 1.00 0.00 C ATOM 157 CD1 TYR A 8 3.860 0.059 -2.760 1.00 0.00 C ATOM 158 CD2 TYR A 8 1.498 -0.121 -2.553 1.00 0.00 C ATOM 159 CE1 TYR A 8 3.949 -1.308 -2.952 1.00 0.00 C ATOM 160 CE2 TYR A 8 1.572 -1.473 -2.751 1.00 0.00 C ATOM 161 CZ TYR A 8 2.799 -2.070 -2.948 1.00 0.00 C ATOM 162 OH TYR A 8 2.877 -3.429 -3.147 1.00 0.00 O ATOM 0 H TYR A 8 0.897 4.108 -3.276 1.00 0.00 H new ATOM 0 HA TYR A 8 3.649 3.204 -3.897 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.309 2.513 -1.717 1.00 0.00 H new ATOM 0 HB3 TYR A 8 1.570 2.400 -1.897 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.759 0.658 -2.771 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.533 0.338 -2.393 1.00 0.00 H new ATOM 0 HE1 TYR A 8 4.911 -1.775 -3.104 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.672 -2.070 -2.753 1.00 0.00 H new ATOM 0 HH TYR A 8 1.978 -3.817 -3.114 1.00 0.00 H new ATOM 172 N ARG A 9 1.061 1.315 -4.686 1.00 0.00 N ATOM 173 CA ARG A 9 0.495 0.439 -5.723 1.00 0.00 C ATOM 174 C ARG A 9 -0.257 -0.753 -5.132 1.00 0.00 C ATOM 175 O ARG A 9 0.270 -1.865 -5.070 1.00 0.00 O ATOM 176 CB ARG A 9 1.573 -0.071 -6.688 1.00 0.00 C ATOM 177 CG ARG A 9 2.833 -0.573 -5.995 1.00 0.00 C ATOM 178 CD ARG A 9 3.010 -2.076 -6.161 1.00 0.00 C ATOM 179 NE ARG A 9 2.707 -2.523 -7.519 1.00 0.00 N ATOM 180 CZ ARG A 9 3.477 -2.268 -8.574 1.00 0.00 C ATOM 181 NH1 ARG A 9 4.599 -1.573 -8.436 1.00 0.00 N ATOM 182 NH2 ARG A 9 3.126 -2.712 -9.773 1.00 0.00 N ATOM 0 H ARG A 9 0.569 1.267 -3.794 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.215 1.055 -6.275 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.155 -0.878 -7.290 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.843 0.732 -7.374 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.702 -0.058 -6.403 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.786 -0.328 -4.934 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.035 -2.349 -5.911 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.361 -2.596 -5.456 1.00 0.00 H new ATOM 0 HE ARG A 9 1.854 -3.063 -7.667 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.877 -1.230 -7.516 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.184 -1.382 -9.250 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.266 -3.249 -9.886 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.716 -2.517 -10.582 1.00 0.00 H new ATOM 196 N GLY A 10 -1.504 -0.520 -4.728 1.00 0.00 N ATOM 197 CA GLY A 10 -2.331 -1.582 -4.177 1.00 0.00 C ATOM 198 C GLY A 10 -1.617 -2.422 -3.138 1.00 0.00 C ATOM 199 O GLY A 10 -1.075 -3.482 -3.450 1.00 0.00 O ATOM 0 H GLY A 10 -1.959 0.392 -4.773 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.222 -1.143 -3.729 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.667 -2.228 -4.988 1.00 0.00 H new ATOM 203 N ILE A 11 -1.620 -1.944 -1.901 1.00 0.00 N ATOM 204 CA ILE A 11 -0.972 -2.654 -0.803 1.00 0.00 C ATOM 205 C ILE A 11 -1.579 -4.043 -0.599 1.00 0.00 C ATOM 206 O ILE A 11 -0.970 -4.905 0.036 1.00 0.00 O ATOM 207 CB ILE A 11 -1.071 -1.852 0.511 1.00 0.00 C ATOM 208 CG1 ILE A 11 -0.261 -0.560 0.401 1.00 0.00 C ATOM 209 CG2 ILE A 11 -0.588 -2.683 1.694 1.00 0.00 C ATOM 210 CD1 ILE A 11 -1.112 0.667 0.164 1.00 0.00 C ATOM 0 H ILE A 11 -2.064 -1.066 -1.631 1.00 0.00 H new ATOM 0 HA ILE A 11 0.078 -2.768 -1.073 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.118 -1.599 0.681 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.314 -0.422 1.317 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.456 -0.658 -0.414 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.668 -2.095 2.608 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.202 -3.579 1.784 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.452 -2.970 1.537 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.472 1.546 0.096 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.668 0.550 -0.767 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.811 0.790 0.991 1.00 0.00 H new ATOM 222 N TYR A 12 -2.778 -4.259 -1.137 1.00 0.00 N ATOM 223 CA TYR A 12 -3.452 -5.547 -1.007 1.00 0.00 C ATOM 224 C TYR A 12 -3.877 -5.796 0.438 1.00 0.00 C ATOM 225 O TYR A 12 -3.845 -6.929 0.920 1.00 0.00 O ATOM 226 CB TYR A 12 -2.539 -6.682 -1.489 1.00 0.00 C ATOM 227 CG TYR A 12 -2.977 -7.295 -2.800 1.00 0.00 C ATOM 228 CD1 TYR A 12 -4.227 -7.883 -2.930 1.00 0.00 C ATOM 229 CD2 TYR A 12 -2.136 -7.287 -3.905 1.00 0.00 C ATOM 230 CE1 TYR A 12 -4.630 -8.445 -4.126 1.00 0.00 C ATOM 231 CE2 TYR A 12 -2.532 -7.846 -5.105 1.00 0.00 C ATOM 232 CZ TYR A 12 -3.779 -8.424 -5.212 1.00 0.00 C ATOM 233 OH TYR A 12 -4.176 -8.982 -6.405 1.00 0.00 O ATOM 0 H TYR A 12 -3.300 -3.560 -1.665 1.00 0.00 H new ATOM 0 HA TYR A 12 -4.346 -5.524 -1.631 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.524 -6.300 -1.597 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.507 -7.460 -0.726 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.896 -7.902 -2.082 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.157 -6.837 -3.825 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.606 -8.899 -4.211 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.867 -7.830 -5.956 1.00 0.00 H new ATOM 0 HH TYR A 12 -3.460 -8.882 -7.067 1.00 0.00 H new ATOM 243 N TYR A 13 -4.273 -4.730 1.127 1.00 0.00 N ATOM 244 CA TYR A 13 -4.702 -4.840 2.517 1.00 0.00 C ATOM 245 C TYR A 13 -6.128 -5.385 2.607 1.00 0.00 C ATOM 246 O TYR A 13 -6.406 -6.294 3.386 1.00 0.00 O ATOM 247 CB TYR A 13 -4.602 -3.478 3.215 1.00 0.00 C ATOM 248 CG TYR A 13 -5.783 -2.564 2.966 1.00 0.00 C ATOM 249 CD1 TYR A 13 -5.809 -1.711 1.871 1.00 0.00 C ATOM 250 CD2 TYR A 13 -6.873 -2.558 3.829 1.00 0.00 C ATOM 251 CE1 TYR A 13 -6.887 -0.878 1.641 1.00 0.00 C ATOM 252 CE2 TYR A 13 -7.955 -1.729 3.605 1.00 0.00 C ATOM 253 CZ TYR A 13 -7.957 -0.891 2.510 1.00 0.00 C ATOM 254 OH TYR A 13 -9.034 -0.065 2.283 1.00 0.00 O ATOM 0 H TYR A 13 -4.306 -3.784 0.747 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.040 -5.542 3.024 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.502 -3.639 4.288 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.693 -2.977 2.881 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.973 -1.698 1.188 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.874 -3.212 4.688 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.891 -0.220 0.785 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.795 -1.737 4.284 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.717 0.847 2.116 1.00 0.00 H new ATOM 264 N ARG A 14 -7.024 -4.819 1.802 1.00 0.00 N ATOM 265 CA ARG A 14 -8.420 -5.247 1.792 1.00 0.00 C ATOM 266 C ARG A 14 -8.748 -6.021 0.517 1.00 0.00 C ATOM 267 O ARG A 14 -9.710 -6.789 0.479 1.00 0.00 O ATOM 268 CB ARG A 14 -9.347 -4.037 1.927 1.00 0.00 C ATOM 269 CG ARG A 14 -9.993 -3.918 3.297 1.00 0.00 C ATOM 270 CD ARG A 14 -10.868 -5.122 3.608 1.00 0.00 C ATOM 271 NE ARG A 14 -12.271 -4.879 3.278 1.00 0.00 N ATOM 272 CZ ARG A 14 -13.181 -5.841 3.149 1.00 0.00 C ATOM 273 NH1 ARG A 14 -12.839 -7.114 3.317 1.00 0.00 N ATOM 274 NH2 ARG A 14 -14.434 -5.532 2.848 1.00 0.00 N ATOM 0 H ARG A 14 -6.809 -4.065 1.150 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.576 -5.910 2.643 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.779 -3.130 1.722 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.129 -4.102 1.170 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.219 -3.823 4.058 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.594 -3.010 3.339 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -10.508 -5.986 3.049 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -10.782 -5.369 4.666 1.00 0.00 H new ATOM 0 HE ARG A 14 -12.570 -3.914 3.138 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.875 -7.357 3.546 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -13.540 -7.848 3.217 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -14.701 -4.557 2.715 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -15.132 -6.270 2.749 1.00 0.00 H new ATOM 288 N ARG A 15 -7.948 -5.817 -0.526 1.00 0.00 N ATOM 289 CA ARG A 15 -8.161 -6.499 -1.798 1.00 0.00 C ATOM 290 C ARG A 15 -8.350 -7.999 -1.591 1.00 0.00 C ATOM 291 O ARG A 15 -9.419 -8.543 -1.871 1.00 0.00 O ATOM 292 CB ARG A 15 -6.979 -6.245 -2.739 1.00 0.00 C ATOM 293 CG ARG A 15 -7.336 -5.411 -3.960 1.00 0.00 C ATOM 294 CD ARG A 15 -8.062 -4.130 -3.577 1.00 0.00 C ATOM 295 NE ARG A 15 -7.475 -3.497 -2.398 1.00 0.00 N ATOM 296 CZ ARG A 15 -6.278 -2.917 -2.388 1.00 0.00 C ATOM 297 NH1 ARG A 15 -5.543 -2.875 -3.493 1.00 0.00 N ATOM 298 NH2 ARG A 15 -5.814 -2.373 -1.272 1.00 0.00 N ATOM 0 H ARG A 15 -7.147 -5.185 -0.515 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.069 -6.099 -2.248 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.187 -5.741 -2.185 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.577 -7.203 -3.069 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.428 -5.164 -4.509 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.964 -5.998 -4.630 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.033 -3.433 -4.415 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.111 -4.352 -3.384 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.015 -3.500 -1.532 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.896 -3.289 -4.356 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.626 -2.429 -3.479 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.375 -2.399 -0.420 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.896 -1.928 -1.265 1.00 0.00 H new ATOM 312 N TYR A 16 -7.309 -8.660 -1.096 1.00 0.00 N ATOM 313 CA TYR A 16 -7.360 -10.097 -0.846 1.00 0.00 C ATOM 314 C TYR A 16 -7.564 -10.871 -2.146 1.00 0.00 C ATOM 315 O TYR A 16 -6.618 -11.428 -2.704 1.00 0.00 O ATOM 316 CB TYR A 16 -8.481 -10.423 0.143 1.00 0.00 C ATOM 317 CG TYR A 16 -8.016 -10.526 1.578 1.00 0.00 C ATOM 318 CD1 TYR A 16 -6.879 -11.255 1.910 1.00 0.00 C ATOM 319 CD2 TYR A 16 -8.713 -9.895 2.601 1.00 0.00 C ATOM 320 CE1 TYR A 16 -6.452 -11.351 3.220 1.00 0.00 C ATOM 321 CE2 TYR A 16 -8.290 -9.986 3.913 1.00 0.00 C ATOM 322 CZ TYR A 16 -7.161 -10.714 4.219 1.00 0.00 C ATOM 323 OH TYR A 16 -6.738 -10.808 5.524 1.00 0.00 O ATOM 0 H TYR A 16 -6.418 -8.223 -0.859 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.406 -10.400 -0.414 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.249 -9.653 0.074 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -8.947 -11.365 -0.147 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.321 -11.754 1.131 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.600 -9.324 2.367 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.568 -11.922 3.462 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.842 -9.488 4.696 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.346 -10.302 6.102 1.00 0.00 H new ATOM 333 N ARG A 17 -8.805 -10.900 -2.623 1.00 0.00 N ATOM 334 CA ARG A 17 -9.133 -11.606 -3.858 1.00 0.00 C ATOM 335 C ARG A 17 -9.351 -10.622 -5.004 1.00 0.00 C ATOM 336 O ARG A 17 -9.538 -9.420 -4.722 1.00 0.00 O ATOM 337 CB ARG A 17 -10.384 -12.465 -3.662 1.00 0.00 C ATOM 338 CG ARG A 17 -11.639 -11.657 -3.376 1.00 0.00 C ATOM 339 CD ARG A 17 -11.945 -11.607 -1.889 1.00 0.00 C ATOM 340 NE ARG A 17 -12.833 -10.498 -1.548 1.00 0.00 N ATOM 341 CZ ARG A 17 -12.958 -9.999 -0.320 1.00 0.00 C ATOM 342 NH1 ARG A 17 -12.258 -10.508 0.686 1.00 0.00 N ATOM 343 NH2 ARG A 17 -13.786 -8.986 -0.098 1.00 0.00 N ATOM 344 OXT ARG A 17 -9.329 -11.062 -6.172 1.00 0.00 O ATOM 0 H ARG A 17 -9.599 -10.444 -2.174 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.294 -12.253 -4.113 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.545 -13.066 -4.557 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.213 -13.158 -2.839 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.514 -10.643 -3.757 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.484 -12.095 -3.907 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.405 -12.547 -1.582 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.014 -11.510 -1.331 1.00 0.00 H new ATOM 0 HE ARG A 17 -13.390 -10.082 -2.294 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.620 -11.286 0.521 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.358 -10.121 1.624 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -14.326 -8.590 -0.868 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.883 -8.603 0.842 1.00 0.00 H new TER 358 ARG A 17