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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -177:sc= 1.23 (180deg=1.18) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -1.15 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.193 -10.394 5.215 1.00 0.00 N ATOM 2 CA LYS A 1 -7.650 -9.108 4.628 1.00 0.00 C ATOM 3 C LYS A 1 -6.530 -8.074 4.625 1.00 0.00 C ATOM 4 O LYS A 1 -6.439 -7.240 5.526 1.00 0.00 O ATOM 5 CB LYS A 1 -8.840 -8.597 5.441 1.00 0.00 C ATOM 6 CG LYS A 1 -9.616 -7.485 4.754 1.00 0.00 C ATOM 7 CD LYS A 1 -9.952 -6.357 5.717 1.00 0.00 C ATOM 8 CE LYS A 1 -9.014 -5.175 5.538 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.921 -5.172 6.549 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.976 -11.078 5.204 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.399 -10.767 4.657 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.884 -10.238 6.196 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.946 -9.273 3.592 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.515 -9.429 5.642 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.482 -8.236 6.405 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.030 -7.092 3.923 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.536 -7.890 4.332 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.981 -6.034 5.556 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.889 -6.721 6.742 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.582 -5.203 4.538 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.581 -4.247 5.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.334 -4.323 6.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.332 -5.171 7.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.332 -6.021 6.427 1.00 0.00 H new ATOM 25 N TRP A 2 -5.677 -8.134 3.607 1.00 0.00 N ATOM 26 CA TRP A 2 -4.571 -7.223 3.474 1.00 0.00 C ATOM 27 C TRP A 2 -5.062 -5.836 3.050 1.00 0.00 C ATOM 28 O TRP A 2 -6.161 -5.423 3.422 1.00 0.00 O ATOM 29 CB TRP A 2 -3.616 -7.811 2.446 1.00 0.00 C ATOM 30 CG TRP A 2 -4.093 -7.645 1.045 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.255 -8.089 0.493 1.00 0.00 C ATOM 32 CD2 TRP A 2 -3.397 -6.967 0.026 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.311 -7.716 -0.827 1.00 0.00 N ATOM 34 CE2 TRP A 2 -4.170 -7.024 -1.138 1.00 0.00 C ATOM 35 CE3 TRP A 2 -2.184 -6.320 0.009 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -3.753 -6.444 -2.333 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -1.755 -5.738 -1.168 1.00 0.00 C ATOM 38 CH2 TRP A 2 -2.539 -5.804 -2.330 1.00 0.00 C ATOM 0 H TRP A 2 -5.743 -8.821 2.856 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.059 -7.097 4.428 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.641 -7.335 2.550 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.477 -8.872 2.653 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.017 -8.649 1.014 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.076 -7.920 -1.470 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.577 -6.268 0.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.360 -6.496 -3.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.805 -5.226 -1.194 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.181 -5.343 -3.238 1.00 0.00 H new ATOM 49 N TYR A 3 -4.252 -5.117 2.274 1.00 0.00 N ATOM 50 CA TYR A 3 -4.628 -3.786 1.815 1.00 0.00 C ATOM 51 C TYR A 3 -3.789 -3.347 0.617 1.00 0.00 C ATOM 52 O TYR A 3 -2.583 -3.125 0.727 1.00 0.00 O ATOM 53 CB TYR A 3 -4.475 -2.781 2.960 1.00 0.00 C ATOM 54 CG TYR A 3 -3.035 -2.431 3.260 1.00 0.00 C ATOM 55 CD1 TYR A 3 -2.171 -3.378 3.793 1.00 0.00 C ATOM 56 CD2 TYR A 3 -2.541 -1.161 2.999 1.00 0.00 C ATOM 57 CE1 TYR A 3 -0.852 -3.068 4.060 1.00 0.00 C ATOM 58 CE2 TYR A 3 -1.222 -0.842 3.263 1.00 0.00 C ATOM 59 CZ TYR A 3 -0.382 -1.798 3.793 1.00 0.00 C ATOM 60 OH TYR A 3 0.932 -1.486 4.058 1.00 0.00 O ATOM 0 H TYR A 3 -3.337 -5.434 1.953 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.670 -3.821 1.496 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.019 -1.870 2.710 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.937 -3.191 3.858 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.536 -4.373 4.002 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.197 -0.410 2.583 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.192 -3.815 4.475 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.852 0.151 3.055 1.00 0.00 H new ATOM 0 HH TYR A 3 1.103 -0.553 3.812 1.00 0.00 H new ATOM 70 N PHE A 4 -4.453 -3.204 -0.519 1.00 0.00 N ATOM 71 CA PHE A 4 -3.812 -2.763 -1.752 1.00 0.00 C ATOM 72 C PHE A 4 -3.223 -1.351 -1.570 1.00 0.00 C ATOM 73 O PHE A 4 -2.504 -1.096 -0.605 1.00 0.00 O ATOM 74 CB PHE A 4 -4.849 -2.780 -2.883 1.00 0.00 C ATOM 75 CG PHE A 4 -6.016 -1.853 -2.643 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.200 -1.239 -1.411 1.00 0.00 C ATOM 77 CD2 PHE A 4 -6.927 -1.592 -3.654 1.00 0.00 C ATOM 78 CE1 PHE A 4 -7.258 -0.393 -1.190 1.00 0.00 C ATOM 79 CE2 PHE A 4 -7.994 -0.740 -3.438 1.00 0.00 C ATOM 80 CZ PHE A 4 -8.160 -0.139 -2.204 1.00 0.00 C ATOM 0 H PHE A 4 -5.451 -3.390 -0.614 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.993 -3.436 -2.005 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.361 -2.503 -3.817 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.222 -3.796 -3.008 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.498 -1.431 -0.613 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.802 -2.059 -4.620 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.385 0.073 -0.224 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.698 -0.544 -4.233 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.993 0.527 -2.034 1.00 0.00 H new ATOM 90 N ARG A 5 -3.536 -0.432 -2.492 1.00 0.00 N ATOM 91 CA ARG A 5 -3.043 0.941 -2.411 1.00 0.00 C ATOM 92 C ARG A 5 -3.285 1.534 -1.020 1.00 0.00 C ATOM 93 O ARG A 5 -2.472 1.345 -0.115 1.00 0.00 O ATOM 94 CB ARG A 5 -3.704 1.794 -3.504 1.00 0.00 C ATOM 95 CG ARG A 5 -3.777 1.120 -4.872 1.00 0.00 C ATOM 96 CD ARG A 5 -2.493 0.379 -5.232 1.00 0.00 C ATOM 97 NE ARG A 5 -1.646 1.150 -6.138 1.00 0.00 N ATOM 98 CZ ARG A 5 -1.895 1.303 -7.436 1.00 0.00 C ATOM 99 NH1 ARG A 5 -2.971 0.750 -7.982 1.00 0.00 N ATOM 100 NH2 ARG A 5 -1.063 2.009 -8.191 1.00 0.00 N ATOM 0 H ARG A 5 -4.129 -0.618 -3.301 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.965 0.938 -2.575 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.714 2.052 -3.185 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.152 2.729 -3.602 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.612 0.419 -4.883 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.983 1.873 -5.633 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.938 0.154 -4.321 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.744 -0.575 -5.696 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.814 1.598 -5.753 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.612 0.204 -7.406 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.157 0.871 -8.978 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.234 2.434 -7.776 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.253 2.127 -9.186 1.00 0.00 H new ATOM 114 N VAL A 6 -4.403 2.234 -0.845 1.00 0.00 N ATOM 115 CA VAL A 6 -4.741 2.831 0.448 1.00 0.00 C ATOM 116 C VAL A 6 -3.789 3.946 0.824 1.00 0.00 C ATOM 117 O VAL A 6 -3.677 4.320 1.991 1.00 0.00 O ATOM 118 CB VAL A 6 -4.675 1.790 1.567 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.291 2.332 2.849 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.347 0.495 1.145 1.00 0.00 C ATOM 0 H VAL A 6 -5.090 2.403 -1.580 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.752 3.225 0.340 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.625 1.573 1.764 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.232 1.574 3.630 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.747 3.222 3.166 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.335 2.589 2.671 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.286 -0.228 1.958 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.393 0.688 0.909 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.844 0.094 0.265 1.00 0.00 H new ATOM 130 N TYR A 7 -3.093 4.456 -0.156 1.00 0.00 N ATOM 131 CA TYR A 7 -2.132 5.508 0.063 1.00 0.00 C ATOM 132 C TYR A 7 -2.755 6.870 -0.138 1.00 0.00 C ATOM 133 O TYR A 7 -2.335 7.858 0.449 1.00 0.00 O ATOM 134 CB TYR A 7 -1.006 5.306 -0.926 1.00 0.00 C ATOM 135 CG TYR A 7 -1.133 6.120 -2.219 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.331 6.161 -2.947 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.051 6.842 -2.718 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.430 6.889 -4.118 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.152 7.573 -3.887 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.341 7.593 -4.582 1.00 0.00 C ATOM 141 OH TYR A 7 -1.439 8.318 -5.746 1.00 0.00 O ATOM 0 H TYR A 7 -3.174 4.156 -1.128 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.767 5.467 1.089 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.065 5.565 -0.441 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.952 4.248 -1.183 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.190 5.615 -2.587 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.886 6.830 -2.181 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.359 6.906 -4.668 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.699 8.127 -4.254 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.582 8.756 -5.932 1.00 0.00 H new ATOM 151 N TYR A 8 -3.747 6.882 -0.999 1.00 0.00 N ATOM 152 CA TYR A 8 -4.473 8.072 -1.381 1.00 0.00 C ATOM 153 C TYR A 8 -3.541 9.252 -1.643 1.00 0.00 C ATOM 154 O TYR A 8 -3.359 9.675 -2.784 1.00 0.00 O ATOM 155 CB TYR A 8 -5.527 8.387 -0.342 1.00 0.00 C ATOM 156 CG TYR A 8 -5.269 7.802 1.040 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.432 8.433 1.958 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.872 6.609 1.420 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.204 7.889 3.208 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.651 6.063 2.670 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.816 6.705 3.559 1.00 0.00 C ATOM 162 OH TYR A 8 -4.593 6.163 4.804 1.00 0.00 O ATOM 0 H TYR A 8 -4.081 6.039 -1.467 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.979 7.880 -2.327 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.612 9.470 -0.251 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.489 8.021 -0.701 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.953 9.363 1.688 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.525 6.100 0.726 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.549 8.389 3.906 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.131 5.137 2.949 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.099 5.329 4.893 1.00 0.00 H new ATOM 172 N ARG A 9 -2.935 9.741 -0.590 1.00 0.00 N ATOM 173 CA ARG A 9 -1.985 10.836 -0.668 1.00 0.00 C ATOM 174 C ARG A 9 -0.834 10.551 0.285 1.00 0.00 C ATOM 175 O ARG A 9 -0.265 11.456 0.898 1.00 0.00 O ATOM 176 CB ARG A 9 -2.662 12.164 -0.319 1.00 0.00 C ATOM 177 CG ARG A 9 -3.040 12.294 1.149 1.00 0.00 C ATOM 178 CD ARG A 9 -4.114 13.349 1.356 1.00 0.00 C ATOM 179 NE ARG A 9 -5.449 12.839 1.054 1.00 0.00 N ATOM 180 CZ ARG A 9 -6.575 13.406 1.483 1.00 0.00 C ATOM 181 NH1 ARG A 9 -6.531 14.501 2.232 1.00 0.00 N ATOM 182 NH2 ARG A 9 -7.748 12.877 1.162 1.00 0.00 N ATOM 0 H ARG A 9 -3.085 9.391 0.356 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.604 10.919 -1.686 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.994 12.983 -0.586 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.560 12.274 -0.927 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.396 11.333 1.521 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.156 12.554 1.732 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.085 13.698 2.388 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.903 14.210 0.722 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.523 11.999 0.481 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.632 14.912 2.482 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.397 14.931 2.558 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.788 12.036 0.587 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.610 13.311 1.491 1.00 0.00 H new ATOM 196 N GLY A 10 -0.517 9.267 0.406 1.00 0.00 N ATOM 197 CA GLY A 10 0.538 8.823 1.284 1.00 0.00 C ATOM 198 C GLY A 10 1.762 8.364 0.523 1.00 0.00 C ATOM 199 O GLY A 10 2.694 9.143 0.331 1.00 0.00 O ATOM 0 H GLY A 10 -0.985 8.516 -0.101 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.814 9.635 1.956 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.171 8.006 1.905 1.00 0.00 H new ATOM 203 N ILE A 11 1.749 7.103 0.068 1.00 0.00 N ATOM 204 CA ILE A 11 2.869 6.540 -0.697 1.00 0.00 C ATOM 205 C ILE A 11 2.804 4.999 -0.786 1.00 0.00 C ATOM 206 O ILE A 11 3.724 4.297 -0.395 1.00 0.00 O ATOM 207 CB ILE A 11 4.246 7.023 -0.150 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.303 6.957 -1.246 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.714 6.263 1.085 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.429 5.583 -1.843 1.00 0.00 C ATOM 0 H ILE A 11 0.976 6.455 0.217 1.00 0.00 H new ATOM 0 HA ILE A 11 2.771 6.920 -1.714 1.00 0.00 H new ATOM 0 HB ILE A 11 4.104 8.057 0.165 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.052 7.669 -2.032 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.266 7.261 -0.836 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.679 6.654 1.409 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.985 6.386 1.886 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.813 5.204 0.845 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.195 5.592 -2.618 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.708 4.872 -1.065 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.475 5.287 -2.279 1.00 0.00 H new ATOM 222 N TYR A 12 1.714 4.505 -1.365 1.00 0.00 N ATOM 223 CA TYR A 12 1.476 3.075 -1.586 1.00 0.00 C ATOM 224 C TYR A 12 1.918 2.186 -0.436 1.00 0.00 C ATOM 225 O TYR A 12 1.082 1.584 0.238 1.00 0.00 O ATOM 226 CB TYR A 12 2.128 2.650 -2.896 1.00 0.00 C ATOM 227 CG TYR A 12 1.461 3.270 -4.106 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.078 3.406 -4.163 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.210 3.732 -5.180 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.539 3.981 -5.255 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.600 4.309 -6.279 1.00 0.00 C ATOM 232 CZ TYR A 12 0.226 4.432 -6.311 1.00 0.00 C ATOM 233 OH TYR A 12 -0.384 5.009 -7.401 1.00 0.00 O ATOM 0 H TYR A 12 0.954 5.096 -1.702 1.00 0.00 H new ATOM 0 HA TYR A 12 0.396 2.939 -1.645 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.181 2.932 -2.882 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.090 1.564 -2.981 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.524 3.055 -3.338 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.286 3.639 -5.157 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.614 4.077 -5.283 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.196 4.661 -7.108 1.00 0.00 H new ATOM 0 HH TYR A 12 0.296 5.273 -8.055 1.00 0.00 H new ATOM 243 N TYR A 13 3.216 2.104 -0.219 1.00 0.00 N ATOM 244 CA TYR A 13 3.786 1.296 0.851 1.00 0.00 C ATOM 245 C TYR A 13 4.123 -0.111 0.366 1.00 0.00 C ATOM 246 O TYR A 13 4.138 -1.061 1.146 1.00 0.00 O ATOM 247 CB TYR A 13 2.862 1.232 2.084 1.00 0.00 C ATOM 248 CG TYR A 13 2.199 2.554 2.403 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.768 3.738 1.972 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.002 2.619 3.104 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.180 4.950 2.222 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.399 3.834 3.363 1.00 0.00 C ATOM 253 CZ TYR A 13 0.990 4.999 2.916 1.00 0.00 C ATOM 254 OH TYR A 13 0.395 6.214 3.173 1.00 0.00 O ATOM 0 H TYR A 13 3.911 2.596 -0.780 1.00 0.00 H new ATOM 0 HA TYR A 13 4.710 1.787 1.155 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.092 0.479 1.914 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.442 0.906 2.948 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.699 3.707 1.425 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.537 1.708 3.451 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.646 5.861 1.877 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.530 3.873 3.912 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.437 6.072 3.670 1.00 0.00 H new ATOM 264 N ARG A 14 4.403 -0.231 -0.931 1.00 0.00 N ATOM 265 CA ARG A 14 4.750 -1.518 -1.530 1.00 0.00 C ATOM 266 C ARG A 14 3.758 -2.606 -1.125 1.00 0.00 C ATOM 267 O ARG A 14 2.745 -2.329 -0.483 1.00 0.00 O ATOM 268 CB ARG A 14 6.164 -1.928 -1.120 1.00 0.00 C ATOM 269 CG ARG A 14 7.180 -0.803 -1.231 1.00 0.00 C ATOM 270 CD ARG A 14 7.610 -0.575 -2.672 1.00 0.00 C ATOM 271 NE ARG A 14 7.372 0.801 -3.102 1.00 0.00 N ATOM 272 CZ ARG A 14 7.962 1.360 -4.156 1.00 0.00 C ATOM 273 NH1 ARG A 14 8.822 0.666 -4.891 1.00 0.00 N ATOM 274 NH2 ARG A 14 7.689 2.617 -4.478 1.00 0.00 N ATOM 0 H ARG A 14 4.396 0.549 -1.588 1.00 0.00 H new ATOM 0 HA ARG A 14 4.706 -1.403 -2.613 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.145 -2.289 -0.092 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.487 -2.761 -1.744 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.752 0.115 -0.829 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.053 -1.040 -0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.669 -0.809 -2.776 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.067 -1.258 -3.325 1.00 0.00 H new ATOM 0 HE ARG A 14 6.716 1.366 -2.563 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.034 -0.302 -4.649 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.271 1.101 -5.697 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.027 3.155 -3.918 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.141 3.046 -5.286 1.00 0.00 H new ATOM 288 N ARG A 15 4.062 -3.843 -1.505 1.00 0.00 N ATOM 289 CA ARG A 15 3.203 -4.976 -1.182 1.00 0.00 C ATOM 290 C ARG A 15 3.868 -5.882 -0.151 1.00 0.00 C ATOM 291 O ARG A 15 4.675 -6.744 -0.498 1.00 0.00 O ATOM 292 CB ARG A 15 2.879 -5.777 -2.445 1.00 0.00 C ATOM 293 CG ARG A 15 2.542 -4.911 -3.648 1.00 0.00 C ATOM 294 CD ARG A 15 2.037 -5.747 -4.812 1.00 0.00 C ATOM 295 NE ARG A 15 2.875 -6.919 -5.051 1.00 0.00 N ATOM 296 CZ ARG A 15 4.074 -6.868 -5.629 1.00 0.00 C ATOM 297 NH1 ARG A 15 4.577 -5.706 -6.027 1.00 0.00 N ATOM 298 NH2 ARG A 15 4.769 -7.982 -5.811 1.00 0.00 N ATOM 0 H ARG A 15 4.897 -4.086 -2.037 1.00 0.00 H new ATOM 0 HA ARG A 15 2.276 -4.588 -0.759 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.731 -6.410 -2.692 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.039 -6.440 -2.239 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.785 -4.178 -3.369 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.427 -4.354 -3.956 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.015 -6.068 -4.611 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.007 -5.133 -5.712 1.00 0.00 H new ATOM 0 HE ARG A 15 2.521 -7.830 -4.758 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.045 -4.846 -5.891 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.496 -5.673 -6.469 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.386 -8.877 -5.509 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.687 -7.944 -6.254 1.00 0.00 H new ATOM 312 N TYR A 16 3.527 -5.678 1.117 1.00 0.00 N ATOM 313 CA TYR A 16 4.093 -6.476 2.199 1.00 0.00 C ATOM 314 C TYR A 16 3.712 -7.949 2.035 1.00 0.00 C ATOM 315 O TYR A 16 3.420 -8.402 0.928 1.00 0.00 O ATOM 316 CB TYR A 16 3.619 -5.933 3.555 1.00 0.00 C ATOM 317 CG TYR A 16 2.238 -6.403 3.974 1.00 0.00 C ATOM 318 CD1 TYR A 16 1.286 -6.768 3.030 1.00 0.00 C ATOM 319 CD2 TYR A 16 1.892 -6.485 5.317 1.00 0.00 C ATOM 320 CE1 TYR A 16 0.031 -7.199 3.411 1.00 0.00 C ATOM 321 CE2 TYR A 16 0.639 -6.917 5.706 1.00 0.00 C ATOM 322 CZ TYR A 16 -0.287 -7.274 4.749 1.00 0.00 C ATOM 323 OH TYR A 16 -1.537 -7.706 5.132 1.00 0.00 O ATOM 0 H TYR A 16 2.862 -4.967 1.421 1.00 0.00 H new ATOM 0 HA TYR A 16 5.180 -6.405 2.160 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.337 -6.227 4.321 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.622 -4.844 3.517 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.532 -6.714 1.980 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.615 -6.206 6.069 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.698 -7.476 2.664 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.386 -6.975 6.754 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.599 -7.702 6.110 1.00 0.00 H new ATOM 333 N ARG A 17 3.707 -8.691 3.140 1.00 0.00 N ATOM 334 CA ARG A 17 3.351 -10.105 3.106 1.00 0.00 C ATOM 335 C ARG A 17 4.270 -10.877 2.164 1.00 0.00 C ATOM 336 O ARG A 17 5.275 -11.438 2.649 1.00 0.00 O ATOM 337 CB ARG A 17 1.893 -10.270 2.668 1.00 0.00 C ATOM 338 CG ARG A 17 1.153 -11.364 3.424 1.00 0.00 C ATOM 339 CD ARG A 17 -0.300 -10.988 3.667 1.00 0.00 C ATOM 340 NE ARG A 17 -1.204 -12.108 3.415 1.00 0.00 N ATOM 341 CZ ARG A 17 -1.384 -12.662 2.218 1.00 0.00 C ATOM 342 NH1 ARG A 17 -0.729 -12.200 1.160 1.00 0.00 N ATOM 343 NH2 ARG A 17 -2.223 -13.678 2.079 1.00 0.00 N ATOM 344 OXT ARG A 17 3.977 -10.914 0.951 1.00 0.00 O ATOM 0 H ARG A 17 3.945 -8.337 4.067 1.00 0.00 H new ATOM 0 HA ARG A 17 3.472 -10.511 4.110 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.370 -9.324 2.809 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.865 -10.494 1.602 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.199 -12.294 2.858 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.647 -11.547 4.378 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.420 -10.650 4.696 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.571 -10.151 3.023 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.728 -12.488 4.203 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.084 -11.417 1.262 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.871 -12.628 0.245 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.730 -14.035 2.889 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.362 -14.103 1.162 1.00 0.00 H new TER 358 ARG A 17