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+ -106:sc= -3.93! (180deg=-5.6!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 49:sc= 0.332 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot -154:sc= -2.28! USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 0:sc= -0.143 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -4.103 4.795 -6.284 1.00 0.00 N ATOM 2 CA LYS A 1 -4.067 3.328 -6.046 1.00 0.00 C ATOM 3 C LYS A 1 -5.011 2.934 -4.913 1.00 0.00 C ATOM 4 O LYS A 1 -6.126 2.471 -5.156 1.00 0.00 O ATOM 5 CB LYS A 1 -2.629 2.924 -5.710 1.00 0.00 C ATOM 6 CG LYS A 1 -1.754 2.707 -6.935 1.00 0.00 C ATOM 7 CD LYS A 1 -1.065 3.993 -7.364 1.00 0.00 C ATOM 8 CE LYS A 1 0.200 3.709 -8.157 1.00 0.00 C ATOM 9 NZ LYS A 1 0.701 4.925 -8.852 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.628 4.992 -7.160 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.575 5.265 -5.485 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.132 5.156 -6.374 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.399 2.807 -6.944 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -2.180 3.697 -5.086 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.647 2.008 -5.120 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.004 1.947 -6.717 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.363 2.328 -7.756 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.749 4.589 -7.969 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.818 4.586 -6.483 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.971 3.329 -7.487 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.002 2.927 -8.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.565 4.691 -9.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.025 5.273 -9.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.914 5.663 -8.151 1.00 0.00 H new ATOM 25 N TRP A 2 -4.561 3.123 -3.676 1.00 0.00 N ATOM 26 CA TRP A 2 -5.357 2.796 -2.512 1.00 0.00 C ATOM 27 C TRP A 2 -6.558 3.745 -2.393 1.00 0.00 C ATOM 28 O TRP A 2 -7.548 3.596 -3.109 1.00 0.00 O ATOM 29 CB TRP A 2 -4.460 2.874 -1.283 1.00 0.00 C ATOM 30 CG TRP A 2 -4.865 2.001 -0.136 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.007 1.356 0.676 1.00 0.00 C ATOM 32 CD2 TRP A 2 -6.182 1.672 0.333 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.669 0.687 1.656 1.00 0.00 N ATOM 34 CE2 TRP A 2 -6.016 0.851 1.468 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.477 1.998 -0.075 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -7.096 0.352 2.191 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.546 1.502 0.642 1.00 0.00 C ATOM 38 CH2 TRP A 2 -8.352 0.686 1.765 1.00 0.00 C ATOM 0 H TRP A 2 -3.640 3.505 -3.460 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.759 1.787 -2.602 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.445 2.610 -1.578 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.433 3.908 -0.939 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.933 1.369 0.563 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.235 0.151 2.407 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.639 2.628 -0.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -6.947 -0.276 3.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -9.551 1.747 0.332 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.211 0.314 2.304 1.00 0.00 H new ATOM 49 N TYR A 3 -6.468 4.710 -1.481 1.00 0.00 N ATOM 50 CA TYR A 3 -7.534 5.671 -1.254 1.00 0.00 C ATOM 51 C TYR A 3 -6.983 7.040 -0.850 1.00 0.00 C ATOM 52 O TYR A 3 -7.510 8.071 -1.272 1.00 0.00 O ATOM 53 CB TYR A 3 -8.491 5.136 -0.191 1.00 0.00 C ATOM 54 CG TYR A 3 -7.889 4.952 1.192 1.00 0.00 C ATOM 55 CD1 TYR A 3 -6.659 4.331 1.366 1.00 0.00 C ATOM 56 CD2 TYR A 3 -8.570 5.374 2.328 1.00 0.00 C ATOM 57 CE1 TYR A 3 -6.122 4.137 2.621 1.00 0.00 C ATOM 58 CE2 TYR A 3 -8.042 5.183 3.591 1.00 0.00 C ATOM 59 CZ TYR A 3 -6.817 4.564 3.733 1.00 0.00 C ATOM 60 OH TYR A 3 -6.286 4.370 4.988 1.00 0.00 O ATOM 0 H TYR A 3 -5.654 4.844 -0.882 1.00 0.00 H new ATOM 0 HA TYR A 3 -8.077 5.807 -2.189 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -9.338 5.817 -0.113 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.883 4.177 -0.529 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.111 3.993 0.499 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.529 5.860 2.222 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.163 3.653 2.733 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.586 5.517 4.463 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.355 4.677 5.000 1.00 0.00 H new ATOM 70 N PHE A 4 -5.918 7.057 -0.047 1.00 0.00 N ATOM 71 CA PHE A 4 -5.316 8.322 0.378 1.00 0.00 C ATOM 72 C PHE A 4 -3.837 8.397 0.012 1.00 0.00 C ATOM 73 O PHE A 4 -3.323 9.479 -0.273 1.00 0.00 O ATOM 74 CB PHE A 4 -5.520 8.577 1.881 1.00 0.00 C ATOM 75 CG PHE A 4 -4.693 7.734 2.823 1.00 0.00 C ATOM 76 CD1 PHE A 4 -4.447 6.397 2.568 1.00 0.00 C ATOM 77 CD2 PHE A 4 -4.185 8.290 3.987 1.00 0.00 C ATOM 78 CE1 PHE A 4 -3.707 5.628 3.452 1.00 0.00 C ATOM 79 CE2 PHE A 4 -3.447 7.529 4.874 1.00 0.00 C ATOM 80 CZ PHE A 4 -3.209 6.196 4.607 1.00 0.00 C ATOM 0 H PHE A 4 -5.460 6.222 0.318 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.834 9.112 -0.166 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.304 9.626 2.082 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.573 8.418 2.115 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.837 5.946 1.667 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.368 9.332 4.204 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.520 4.586 3.237 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.057 7.977 5.776 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.635 5.599 5.300 1.00 0.00 H new ATOM 90 N ARG A 5 -3.151 7.258 0.003 1.00 0.00 N ATOM 91 CA ARG A 5 -1.734 7.244 -0.352 1.00 0.00 C ATOM 92 C ARG A 5 -1.590 7.425 -1.839 1.00 0.00 C ATOM 93 O ARG A 5 -0.999 8.398 -2.308 1.00 0.00 O ATOM 94 CB ARG A 5 -1.064 5.942 0.087 1.00 0.00 C ATOM 95 CG ARG A 5 -1.364 5.563 1.521 1.00 0.00 C ATOM 96 CD ARG A 5 -0.868 6.624 2.499 1.00 0.00 C ATOM 97 NE ARG A 5 -1.594 7.890 2.378 1.00 0.00 N ATOM 98 CZ ARG A 5 -1.409 8.928 3.189 1.00 0.00 C ATOM 99 NH1 ARG A 5 -0.530 8.858 4.179 1.00 0.00 N ATOM 100 NH2 ARG A 5 -2.107 10.041 3.006 1.00 0.00 N ATOM 0 H ARG A 5 -3.545 6.346 0.233 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.239 8.064 0.168 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.390 5.135 -0.570 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.015 6.038 -0.037 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.438 5.427 1.645 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.894 4.607 1.751 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.969 6.249 3.517 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.194 6.801 2.328 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.281 7.981 1.629 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.010 8.004 4.323 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.393 9.658 4.797 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.784 10.099 2.245 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.967 10.838 3.626 1.00 0.00 H new ATOM 114 N VAL A 6 -2.167 6.490 -2.583 1.00 0.00 N ATOM 115 CA VAL A 6 -2.145 6.537 -4.032 1.00 0.00 C ATOM 116 C VAL A 6 -0.788 7.008 -4.570 1.00 0.00 C ATOM 117 O VAL A 6 -0.690 7.598 -5.646 1.00 0.00 O ATOM 118 CB VAL A 6 -3.263 7.455 -4.550 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.247 8.790 -3.807 1.00 0.00 C ATOM 120 CG2 VAL A 6 -3.135 7.634 -6.055 1.00 0.00 C ATOM 0 H VAL A 6 -2.660 5.684 -2.198 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.310 5.522 -4.394 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.230 6.992 -4.355 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.045 9.427 -4.187 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.398 8.615 -2.742 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.286 9.281 -3.962 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.932 8.286 -6.413 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.168 8.081 -6.287 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.213 6.663 -6.545 1.00 0.00 H new ATOM 130 N TYR A 7 0.256 6.724 -3.824 1.00 0.00 N ATOM 131 CA TYR A 7 1.601 7.089 -4.227 1.00 0.00 C ATOM 132 C TYR A 7 2.512 5.900 -4.002 1.00 0.00 C ATOM 133 O TYR A 7 3.679 6.051 -3.637 1.00 0.00 O ATOM 134 CB TYR A 7 2.095 8.317 -3.446 1.00 0.00 C ATOM 135 CG TYR A 7 2.634 8.005 -2.066 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.847 7.368 -1.115 1.00 0.00 C ATOM 137 CD2 TYR A 7 3.935 8.346 -1.718 1.00 0.00 C ATOM 138 CE1 TYR A 7 2.341 7.079 0.144 1.00 0.00 C ATOM 139 CE2 TYR A 7 4.437 8.061 -0.461 1.00 0.00 C ATOM 140 CZ TYR A 7 3.637 7.428 0.464 1.00 0.00 C ATOM 141 OH TYR A 7 4.134 7.141 1.717 1.00 0.00 O ATOM 0 H TYR A 7 0.201 6.238 -2.929 1.00 0.00 H new ATOM 0 HA TYR A 7 1.606 7.358 -5.283 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.876 8.811 -4.025 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.273 9.026 -3.350 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.832 7.094 -1.363 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.565 8.842 -2.441 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.716 6.583 0.872 1.00 0.00 H new ATOM 0 HE2 TYR A 7 5.451 8.333 -0.206 1.00 0.00 H new ATOM 0 HH TYR A 7 5.061 7.451 1.780 1.00 0.00 H new ATOM 151 N TYR A 8 1.957 4.710 -4.204 1.00 0.00 N ATOM 152 CA TYR A 8 2.726 3.489 -3.994 1.00 0.00 C ATOM 153 C TYR A 8 2.106 2.282 -4.677 1.00 0.00 C ATOM 154 O TYR A 8 2.610 1.822 -5.700 1.00 0.00 O ATOM 155 CB TYR A 8 2.884 3.225 -2.476 1.00 0.00 C ATOM 156 CG TYR A 8 2.890 1.756 -2.028 1.00 0.00 C ATOM 157 CD1 TYR A 8 3.339 0.721 -2.854 1.00 0.00 C ATOM 158 CD2 TYR A 8 2.460 1.411 -0.747 1.00 0.00 C ATOM 159 CE1 TYR A 8 3.347 -0.584 -2.429 1.00 0.00 C ATOM 160 CE2 TYR A 8 2.485 0.104 -0.310 1.00 0.00 C ATOM 161 CZ TYR A 8 2.924 -0.894 -1.155 1.00 0.00 C ATOM 162 OH TYR A 8 2.969 -2.197 -0.716 1.00 0.00 O ATOM 0 H TYR A 8 0.994 4.565 -4.508 1.00 0.00 H new ATOM 0 HA TYR A 8 3.705 3.639 -4.448 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.815 3.685 -2.146 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.074 3.736 -1.956 1.00 0.00 H new ATOM 0 HD1 TYR A 8 3.688 0.954 -3.849 1.00 0.00 H new ATOM 0 HD2 TYR A 8 2.100 2.184 -0.084 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.684 -1.367 -3.092 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.162 -0.138 0.692 1.00 0.00 H new ATOM 0 HH TYR A 8 2.295 -2.330 -0.017 1.00 0.00 H new ATOM 172 N ARG A 9 1.071 1.732 -4.038 1.00 0.00 N ATOM 173 CA ARG A 9 0.409 0.507 -4.482 1.00 0.00 C ATOM 174 C ARG A 9 0.659 -0.525 -3.396 1.00 0.00 C ATOM 175 O ARG A 9 0.874 -0.140 -2.262 1.00 0.00 O ATOM 176 CB ARG A 9 0.953 0.047 -5.853 1.00 0.00 C ATOM 177 CG ARG A 9 0.253 -1.154 -6.472 1.00 0.00 C ATOM 178 CD ARG A 9 -1.263 -1.042 -6.407 1.00 0.00 C ATOM 179 NE ARG A 9 -1.793 -0.188 -7.470 1.00 0.00 N ATOM 180 CZ ARG A 9 -3.058 -0.218 -7.886 1.00 0.00 C ATOM 181 NH1 ARG A 9 -3.926 -1.059 -7.338 1.00 0.00 N ATOM 182 NH2 ARG A 9 -3.454 0.591 -8.861 1.00 0.00 N ATOM 0 H ARG A 9 0.666 2.129 -3.190 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.660 0.660 -4.627 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.884 0.883 -6.549 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.011 -0.190 -5.742 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.562 -1.254 -7.512 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.570 -2.061 -5.956 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.704 -2.036 -6.486 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.556 -0.639 -5.438 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.156 0.470 -7.919 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.626 -1.688 -6.593 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.893 -1.076 -7.662 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.790 1.235 -9.291 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.422 0.569 -9.180 1.00 0.00 H new ATOM 196 N GLY A 10 0.662 -1.803 -3.726 1.00 0.00 N ATOM 197 CA GLY A 10 0.948 -2.855 -2.760 1.00 0.00 C ATOM 198 C GLY A 10 0.534 -2.622 -1.299 1.00 0.00 C ATOM 199 O GLY A 10 0.902 -3.425 -0.440 1.00 0.00 O ATOM 0 H GLY A 10 0.467 -2.144 -4.668 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.460 -3.767 -3.104 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.022 -3.042 -2.777 1.00 0.00 H new ATOM 203 N ILE A 11 -0.193 -1.554 -0.981 1.00 0.00 N ATOM 204 CA ILE A 11 -0.573 -1.303 0.407 1.00 0.00 C ATOM 205 C ILE A 11 -1.516 -2.383 0.920 1.00 0.00 C ATOM 206 O ILE A 11 -2.041 -3.186 0.147 1.00 0.00 O ATOM 207 CB ILE A 11 -1.251 0.072 0.586 1.00 0.00 C ATOM 208 CG1 ILE A 11 -0.338 1.208 0.202 1.00 0.00 C ATOM 209 CG2 ILE A 11 -1.702 0.284 2.029 1.00 0.00 C ATOM 210 CD1 ILE A 11 -1.047 2.538 0.235 1.00 0.00 C ATOM 0 H ILE A 11 -0.526 -0.860 -1.651 1.00 0.00 H new ATOM 0 HA ILE A 11 0.352 -1.314 0.983 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.116 0.070 -0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.514 1.234 0.882 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.058 1.033 -0.798 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.176 1.261 2.122 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.415 -0.493 2.305 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.838 0.235 2.691 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.352 3.328 -0.048 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.883 2.522 -0.464 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.420 2.727 1.242 1.00 0.00 H new ATOM 222 N TYR A 12 -1.738 -2.382 2.230 1.00 0.00 N ATOM 223 CA TYR A 12 -2.628 -3.343 2.864 1.00 0.00 C ATOM 224 C TYR A 12 -3.952 -3.455 2.107 1.00 0.00 C ATOM 225 O TYR A 12 -4.631 -4.478 2.190 1.00 0.00 O ATOM 226 CB TYR A 12 -2.889 -2.952 4.321 1.00 0.00 C ATOM 227 CG TYR A 12 -2.559 -4.049 5.306 1.00 0.00 C ATOM 228 CD1 TYR A 12 -3.494 -5.025 5.629 1.00 0.00 C ATOM 229 CD2 TYR A 12 -1.310 -4.112 5.909 1.00 0.00 C ATOM 230 CE1 TYR A 12 -3.194 -6.031 6.528 1.00 0.00 C ATOM 231 CE2 TYR A 12 -1.000 -5.116 6.806 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.946 -6.073 7.113 1.00 0.00 C ATOM 233 OH TYR A 12 -1.642 -7.075 8.005 1.00 0.00 O ATOM 0 H TYR A 12 -1.309 -1.720 2.876 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.138 -4.316 2.840 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.300 -2.068 4.563 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -3.938 -2.677 4.433 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.471 -4.997 5.170 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.568 -3.363 5.673 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.933 -6.780 6.771 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.023 -5.152 7.264 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.723 -6.961 8.325 1.00 0.00 H new ATOM 243 N TYR A 13 -4.312 -2.403 1.355 1.00 0.00 N ATOM 244 CA TYR A 13 -5.547 -2.407 0.573 1.00 0.00 C ATOM 245 C TYR A 13 -5.726 -3.758 -0.093 1.00 0.00 C ATOM 246 O TYR A 13 -6.797 -4.363 -0.048 1.00 0.00 O ATOM 247 CB TYR A 13 -5.515 -1.303 -0.499 1.00 0.00 C ATOM 248 CG TYR A 13 -4.971 -1.744 -1.846 1.00 0.00 C ATOM 249 CD1 TYR A 13 -5.803 -2.322 -2.797 1.00 0.00 C ATOM 250 CD2 TYR A 13 -3.626 -1.583 -2.160 1.00 0.00 C ATOM 251 CE1 TYR A 13 -5.309 -2.726 -4.024 1.00 0.00 C ATOM 252 CE2 TYR A 13 -3.127 -1.984 -3.384 1.00 0.00 C ATOM 253 CZ TYR A 13 -3.972 -2.555 -4.312 1.00 0.00 C ATOM 254 OH TYR A 13 -3.478 -2.955 -5.534 1.00 0.00 O ATOM 0 H TYR A 13 -3.765 -1.546 1.275 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.384 -2.216 1.245 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.526 -0.921 -0.638 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.909 -0.475 -0.131 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.851 -2.458 -2.575 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.961 -1.137 -1.435 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.968 -3.174 -4.753 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.080 -1.851 -3.613 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.204 -3.336 -6.072 1.00 0.00 H new ATOM 264 N ARG A 14 -4.649 -4.207 -0.713 1.00 0.00 N ATOM 265 CA ARG A 14 -4.649 -5.492 -1.409 1.00 0.00 C ATOM 266 C ARG A 14 -4.481 -6.656 -0.434 1.00 0.00 C ATOM 267 O ARG A 14 -4.957 -7.762 -0.687 1.00 0.00 O ATOM 268 CB ARG A 14 -3.538 -5.527 -2.460 1.00 0.00 C ATOM 269 CG ARG A 14 -3.808 -6.500 -3.599 1.00 0.00 C ATOM 270 CD ARG A 14 -5.176 -6.269 -4.219 1.00 0.00 C ATOM 271 NE ARG A 14 -5.308 -6.921 -5.519 1.00 0.00 N ATOM 272 CZ ARG A 14 -6.336 -6.731 -6.343 1.00 0.00 C ATOM 273 NH1 ARG A 14 -7.320 -5.905 -6.008 1.00 0.00 N ATOM 274 NH2 ARG A 14 -6.379 -7.365 -7.507 1.00 0.00 N ATOM 0 H ARG A 14 -3.762 -3.705 -0.752 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.615 -5.601 -1.903 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.407 -4.526 -2.871 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -2.600 -5.798 -1.976 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.038 -6.390 -4.363 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.744 -7.523 -3.228 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.947 -6.645 -3.546 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.346 -5.198 -4.332 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.569 -7.560 -5.813 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.291 -5.412 -5.115 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.105 -5.763 -6.643 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.624 -7.998 -7.771 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.167 -7.219 -8.138 1.00 0.00 H new ATOM 288 N ARG A 15 -3.800 -6.403 0.679 1.00 0.00 N ATOM 289 CA ARG A 15 -3.566 -7.432 1.688 1.00 0.00 C ATOM 290 C ARG A 15 -4.881 -8.008 2.210 1.00 0.00 C ATOM 291 O ARG A 15 -4.952 -9.181 2.580 1.00 0.00 O ATOM 292 CB ARG A 15 -2.764 -6.853 2.854 1.00 0.00 C ATOM 293 CG ARG A 15 -1.258 -6.837 2.628 1.00 0.00 C ATOM 294 CD ARG A 15 -0.891 -6.259 1.270 1.00 0.00 C ATOM 295 NE ARG A 15 0.511 -6.502 0.933 1.00 0.00 N ATOM 296 CZ ARG A 15 1.537 -5.914 1.546 1.00 0.00 C ATOM 297 NH1 ARG A 15 1.325 -5.032 2.514 1.00 0.00 N ATOM 298 NH2 ARG A 15 2.780 -6.204 1.183 1.00 0.00 N ATOM 0 H ARG A 15 -3.400 -5.493 0.906 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.001 -8.236 1.217 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.103 -5.834 3.043 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.979 -7.432 3.752 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.780 -6.250 3.413 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.869 -7.852 2.707 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.530 -6.699 0.504 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.084 -5.186 1.268 1.00 0.00 H new ATOM 0 HE ARG A 15 0.716 -7.162 0.183 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.372 -4.800 2.793 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.115 -4.586 2.979 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.949 -6.877 0.435 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.566 -5.754 1.652 1.00 0.00 H new ATOM 312 N TYR A 16 -5.917 -7.175 2.249 1.00 0.00 N ATOM 313 CA TYR A 16 -7.231 -7.595 2.739 1.00 0.00 C ATOM 314 C TYR A 16 -7.641 -8.949 2.163 1.00 0.00 C ATOM 315 O TYR A 16 -7.254 -9.307 1.051 1.00 0.00 O ATOM 316 CB TYR A 16 -8.285 -6.539 2.400 1.00 0.00 C ATOM 317 CG TYR A 16 -8.191 -5.295 3.256 1.00 0.00 C ATOM 318 CD1 TYR A 16 -7.999 -5.387 4.629 1.00 0.00 C ATOM 319 CD2 TYR A 16 -8.293 -4.030 2.690 1.00 0.00 C ATOM 320 CE1 TYR A 16 -7.913 -4.253 5.414 1.00 0.00 C ATOM 321 CE2 TYR A 16 -8.207 -2.892 3.470 1.00 0.00 C ATOM 322 CZ TYR A 16 -8.018 -3.009 4.830 1.00 0.00 C ATOM 323 OH TYR A 16 -7.932 -1.878 5.609 1.00 0.00 O ATOM 0 H TYR A 16 -5.874 -6.202 1.947 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.162 -7.700 3.822 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.182 -6.258 1.352 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -9.277 -6.976 2.517 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.916 -6.360 5.090 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.442 -3.934 1.625 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.764 -4.341 6.480 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.288 -1.916 3.016 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.025 -1.083 5.043 1.00 0.00 H new ATOM 333 N ARG A 17 -8.429 -9.693 2.934 1.00 0.00 N ATOM 334 CA ARG A 17 -8.897 -11.010 2.515 1.00 0.00 C ATOM 335 C ARG A 17 -9.690 -10.918 1.215 1.00 0.00 C ATOM 336 O ARG A 17 -9.174 -11.373 0.173 1.00 0.00 O ATOM 337 CB ARG A 17 -9.762 -11.646 3.609 1.00 0.00 C ATOM 338 CG ARG A 17 -9.219 -11.454 5.019 1.00 0.00 C ATOM 339 CD ARG A 17 -7.765 -11.890 5.129 1.00 0.00 C ATOM 340 NE ARG A 17 -6.915 -10.832 5.669 1.00 0.00 N ATOM 341 CZ ARG A 17 -7.021 -10.356 6.908 1.00 0.00 C ATOM 342 NH1 ARG A 17 -7.943 -10.837 7.735 1.00 0.00 N ATOM 343 NH2 ARG A 17 -6.205 -9.398 7.323 1.00 0.00 N ATOM 344 OXT ARG A 17 -10.823 -10.393 1.252 1.00 0.00 O ATOM 0 H ARG A 17 -8.758 -9.405 3.856 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.022 -11.638 2.345 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.765 -11.223 3.556 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.855 -12.713 3.409 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -9.306 -10.405 5.302 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.824 -12.026 5.723 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.698 -12.770 5.768 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.399 -12.182 4.145 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.198 -10.435 5.062 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.574 -11.575 7.422 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.020 -10.469 8.683 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.495 -9.025 6.693 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.287 -9.034 8.272 1.00 0.00 H new TER 358 ARG A 17