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 Set 1.1: A 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -155:sc= -0.34 (180deg=-0.376) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -1.37 USER MOD Single : A 16 TYR OH : rot 180:sc= 0.0312 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.538 -4.318 8.441 1.00 0.00 N ATOM 2 CA LYS A 1 0.062 -2.967 8.837 1.00 0.00 C ATOM 3 C LYS A 1 -0.237 -2.103 7.618 1.00 0.00 C ATOM 4 O LYS A 1 -0.984 -1.127 7.705 1.00 0.00 O ATOM 5 CB LYS A 1 1.137 -2.299 9.701 1.00 0.00 C ATOM 6 CG LYS A 1 2.420 -1.984 8.946 1.00 0.00 C ATOM 7 CD LYS A 1 2.603 -0.487 8.752 1.00 0.00 C ATOM 8 CE LYS A 1 3.977 -0.159 8.190 1.00 0.00 C ATOM 9 NZ LYS A 1 3.910 0.260 6.763 1.00 0.00 N ATOM 0 H1 LYS A 1 0.334 -4.995 9.203 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.050 -4.617 7.572 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.563 -4.288 8.270 1.00 0.00 H new ATOM 0 HA LYS A 1 -0.865 -3.072 9.401 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.734 -1.375 10.117 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.372 -2.951 10.542 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.273 -2.387 9.492 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.401 -2.478 7.974 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.834 -0.110 8.077 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.468 0.023 9.706 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.430 0.637 8.781 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.624 -1.031 8.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.868 0.474 6.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.502 -0.509 6.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 3.314 1.108 6.678 1.00 0.00 H new ATOM 25 N TRP A 2 0.350 -2.463 6.484 1.00 0.00 N ATOM 26 CA TRP A 2 0.160 -1.734 5.263 1.00 0.00 C ATOM 27 C TRP A 2 -1.101 -2.220 4.543 1.00 0.00 C ATOM 28 O TRP A 2 -1.993 -2.791 5.171 1.00 0.00 O ATOM 29 CB TRP A 2 1.413 -1.913 4.415 1.00 0.00 C ATOM 30 CG TRP A 2 1.412 -3.141 3.573 1.00 0.00 C ATOM 31 CD1 TRP A 2 1.553 -4.441 3.963 1.00 0.00 C ATOM 32 CD2 TRP A 2 1.267 -3.153 2.177 1.00 0.00 C ATOM 33 NE1 TRP A 2 1.503 -5.262 2.859 1.00 0.00 N ATOM 34 CE2 TRP A 2 1.327 -4.481 1.743 1.00 0.00 C ATOM 35 CE3 TRP A 2 1.093 -2.140 1.263 1.00 0.00 C ATOM 36 CZ2 TRP A 2 1.215 -4.821 0.398 1.00 0.00 C ATOM 37 CZ3 TRP A 2 0.981 -2.461 -0.073 1.00 0.00 C ATOM 38 CH2 TRP A 2 1.044 -3.797 -0.497 1.00 0.00 C ATOM 0 H TRP A 2 0.968 -3.270 6.398 1.00 0.00 H new ATOM 0 HA TRP A 2 0.012 -0.672 5.461 1.00 0.00 H new ATOM 0 HB2 TRP A 2 1.527 -1.043 3.768 1.00 0.00 H new ATOM 0 HB3 TRP A 2 2.282 -1.938 5.072 1.00 0.00 H new ATOM 0 HD1 TRP A 2 1.684 -4.775 4.982 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.583 -6.279 2.868 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.045 -1.111 1.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.261 -5.850 0.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 0.843 -1.675 -0.801 1.00 0.00 H new ATOM 0 HH2 TRP A 2 0.956 -4.023 -1.549 1.00 0.00 H new ATOM 49 N TYR A 3 -1.192 -1.976 3.239 1.00 0.00 N ATOM 50 CA TYR A 3 -2.374 -2.383 2.481 1.00 0.00 C ATOM 51 C TYR A 3 -2.056 -2.693 1.012 1.00 0.00 C ATOM 52 O TYR A 3 -1.737 -3.832 0.672 1.00 0.00 O ATOM 53 CB TYR A 3 -3.478 -1.315 2.590 1.00 0.00 C ATOM 54 CG TYR A 3 -3.193 -0.244 3.615 1.00 0.00 C ATOM 55 CD1 TYR A 3 -2.007 0.473 3.574 1.00 0.00 C ATOM 56 CD2 TYR A 3 -4.095 0.032 4.630 1.00 0.00 C ATOM 57 CE1 TYR A 3 -1.724 1.435 4.516 1.00 0.00 C ATOM 58 CE2 TYR A 3 -3.824 1.001 5.577 1.00 0.00 C ATOM 59 CZ TYR A 3 -2.636 1.700 5.517 1.00 0.00 C ATOM 60 OH TYR A 3 -2.358 2.662 6.459 1.00 0.00 O ATOM 0 H TYR A 3 -0.473 -1.505 2.690 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.734 -3.311 2.925 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.613 -0.845 1.616 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.419 -1.804 2.841 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.293 0.273 2.789 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.023 -0.518 4.682 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.793 1.980 4.472 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.538 1.210 6.360 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.104 2.725 7.092 1.00 0.00 H new ATOM 70 N PHE A 4 -2.189 -1.694 0.144 1.00 0.00 N ATOM 71 CA PHE A 4 -1.959 -1.890 -1.286 1.00 0.00 C ATOM 72 C PHE A 4 -2.086 -0.571 -2.061 1.00 0.00 C ATOM 73 O PHE A 4 -1.109 -0.084 -2.627 1.00 0.00 O ATOM 74 CB PHE A 4 -2.954 -2.928 -1.826 1.00 0.00 C ATOM 75 CG PHE A 4 -4.398 -2.572 -1.576 1.00 0.00 C ATOM 76 CD1 PHE A 4 -4.846 -2.267 -0.297 1.00 0.00 C ATOM 77 CD2 PHE A 4 -5.305 -2.524 -2.622 1.00 0.00 C ATOM 78 CE1 PHE A 4 -6.158 -1.923 -0.066 1.00 0.00 C ATOM 79 CE2 PHE A 4 -6.626 -2.177 -2.398 1.00 0.00 C ATOM 80 CZ PHE A 4 -7.051 -1.876 -1.117 1.00 0.00 C ATOM 0 H PHE A 4 -2.454 -0.744 0.403 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.941 -2.254 -1.426 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.798 -3.044 -2.899 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.743 -3.894 -1.367 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.153 -2.300 0.530 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.978 -2.760 -3.624 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.488 -1.690 0.936 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -7.323 -2.141 -3.222 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.081 -1.604 -0.939 1.00 0.00 H new ATOM 90 N ARG A 5 -3.289 0.010 -2.070 1.00 0.00 N ATOM 91 CA ARG A 5 -3.530 1.275 -2.760 1.00 0.00 C ATOM 92 C ARG A 5 -4.334 2.214 -1.876 1.00 0.00 C ATOM 93 O ARG A 5 -5.095 3.056 -2.351 1.00 0.00 O ATOM 94 CB ARG A 5 -4.258 1.047 -4.085 1.00 0.00 C ATOM 95 CG ARG A 5 -3.513 0.134 -5.044 1.00 0.00 C ATOM 96 CD ARG A 5 -2.472 0.898 -5.847 1.00 0.00 C ATOM 97 NE ARG A 5 -2.643 0.715 -7.287 1.00 0.00 N ATOM 98 CZ ARG A 5 -3.524 1.392 -8.022 1.00 0.00 C ATOM 99 NH1 ARG A 5 -4.323 2.290 -7.459 1.00 0.00 N ATOM 100 NH2 ARG A 5 -3.605 1.171 -9.327 1.00 0.00 N ATOM 0 H ARG A 5 -4.110 -0.378 -1.606 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.564 1.732 -2.975 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.240 0.620 -3.881 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.423 2.010 -4.569 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.027 -0.665 -4.484 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.223 -0.339 -5.723 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.537 1.959 -5.607 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.475 0.566 -5.556 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.053 0.028 -7.757 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.265 2.466 -6.456 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.995 2.804 -8.029 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.993 0.483 -9.767 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.279 1.689 -9.891 1.00 0.00 H new ATOM 114 N VAL A 6 -4.135 2.054 -0.583 1.00 0.00 N ATOM 115 CA VAL A 6 -4.794 2.856 0.432 1.00 0.00 C ATOM 116 C VAL A 6 -3.986 4.109 0.728 1.00 0.00 C ATOM 117 O VAL A 6 -4.300 4.874 1.629 1.00 0.00 O ATOM 118 CB VAL A 6 -4.856 2.052 1.717 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.561 2.825 2.824 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.521 0.706 1.480 1.00 0.00 C ATOM 0 H VAL A 6 -3.501 1.352 -0.200 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.786 3.127 0.072 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.833 1.871 2.046 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.588 2.220 3.730 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.021 3.751 3.022 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.579 3.058 2.513 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.554 0.147 2.415 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.536 0.861 1.114 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.950 0.143 0.741 1.00 0.00 H new ATOM 130 N TYR A 7 -2.916 4.280 -0.008 1.00 0.00 N ATOM 131 CA TYR A 7 -2.026 5.400 0.184 1.00 0.00 C ATOM 132 C TYR A 7 -2.744 6.730 0.011 1.00 0.00 C ATOM 133 O TYR A 7 -2.425 7.711 0.676 1.00 0.00 O ATOM 134 CB TYR A 7 -0.882 5.227 -0.787 1.00 0.00 C ATOM 135 CG TYR A 7 -1.006 6.008 -2.093 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.154 5.927 -2.880 1.00 0.00 C ATOM 137 CD2 TYR A 7 0.034 6.821 -2.543 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.259 6.631 -4.065 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.067 7.523 -3.728 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.213 7.425 -4.483 1.00 0.00 C ATOM 141 OH TYR A 7 -1.315 8.122 -5.666 1.00 0.00 O ATOM 0 H TYR A 7 -2.637 3.647 -0.757 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.646 5.419 1.205 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.041 5.526 -0.291 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.787 4.168 -1.025 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.975 5.304 -2.558 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.935 6.903 -1.954 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.157 6.559 -4.661 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.750 8.146 -4.061 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.493 8.634 -5.816 1.00 0.00 H new ATOM 151 N TYR A 8 -3.726 6.723 -0.871 1.00 0.00 N ATOM 152 CA TYR A 8 -4.565 7.887 -1.171 1.00 0.00 C ATOM 153 C TYR A 8 -3.893 9.217 -0.818 1.00 0.00 C ATOM 154 O TYR A 8 -4.454 10.018 -0.071 1.00 0.00 O ATOM 155 CB TYR A 8 -5.884 7.746 -0.420 1.00 0.00 C ATOM 156 CG TYR A 8 -5.710 7.304 1.022 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.752 7.893 1.838 1.00 0.00 C ATOM 158 CD2 TYR A 8 -6.484 6.280 1.558 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.563 7.483 3.138 1.00 0.00 C ATOM 160 CE2 TYR A 8 -6.305 5.862 2.866 1.00 0.00 C ATOM 161 CZ TYR A 8 -5.342 6.465 3.650 1.00 0.00 C ATOM 162 OH TYR A 8 -5.158 6.049 4.949 1.00 0.00 O ATOM 0 H TYR A 8 -3.974 5.896 -1.414 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.734 7.908 -2.248 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.409 8.701 -0.439 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.515 7.025 -0.940 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.141 8.691 1.443 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.235 5.804 0.945 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.811 7.954 3.753 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.916 5.068 3.271 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.787 5.326 5.153 1.00 0.00 H new ATOM 172 N ARG A 9 -2.691 9.428 -1.357 1.00 0.00 N ATOM 173 CA ARG A 9 -1.900 10.645 -1.112 1.00 0.00 C ATOM 174 C ARG A 9 -0.862 10.394 -0.018 1.00 0.00 C ATOM 175 O ARG A 9 -0.321 11.330 0.570 1.00 0.00 O ATOM 176 CB ARG A 9 -2.786 11.852 -0.746 1.00 0.00 C ATOM 177 CG ARG A 9 -2.965 12.076 0.753 1.00 0.00 C ATOM 178 CD ARG A 9 -4.162 12.970 1.040 1.00 0.00 C ATOM 179 NE ARG A 9 -5.430 12.276 0.819 1.00 0.00 N ATOM 180 CZ ARG A 9 -6.007 11.478 1.715 1.00 0.00 C ATOM 181 NH1 ARG A 9 -5.442 11.279 2.899 1.00 0.00 N ATOM 182 NH2 ARG A 9 -7.154 10.881 1.427 1.00 0.00 N ATOM 0 H ARG A 9 -2.234 8.761 -1.978 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.388 10.891 -2.042 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.353 12.751 -1.185 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.768 11.717 -1.200 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.097 11.116 1.253 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.063 12.529 1.165 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.115 13.319 2.072 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.116 13.853 0.402 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.901 12.411 -0.076 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.560 11.739 3.127 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.889 10.666 3.581 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.594 11.033 0.520 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.597 10.269 2.113 1.00 0.00 H new ATOM 196 N GLY A 10 -0.591 9.120 0.237 1.00 0.00 N ATOM 197 CA GLY A 10 0.377 8.749 1.244 1.00 0.00 C ATOM 198 C GLY A 10 1.693 8.347 0.617 1.00 0.00 C ATOM 199 O GLY A 10 2.602 9.168 0.513 1.00 0.00 O ATOM 0 H GLY A 10 -1.030 8.333 -0.242 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.536 9.585 1.925 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.012 7.923 1.839 1.00 0.00 H new ATOM 203 N ILE A 11 1.779 7.093 0.166 1.00 0.00 N ATOM 204 CA ILE A 11 2.989 6.582 -0.492 1.00 0.00 C ATOM 205 C ILE A 11 2.972 5.045 -0.634 1.00 0.00 C ATOM 206 O ILE A 11 3.908 4.354 -0.257 1.00 0.00 O ATOM 207 CB ILE A 11 4.290 7.089 0.209 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.447 7.131 -0.785 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.670 6.282 1.443 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.578 5.867 -1.593 1.00 0.00 C ATOM 0 H ILE A 11 1.025 6.410 0.244 1.00 0.00 H new ATOM 0 HA ILE A 11 2.991 6.988 -1.503 1.00 0.00 H new ATOM 0 HB ILE A 11 4.076 8.098 0.562 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.307 7.974 -1.461 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.377 7.307 -0.244 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.582 6.690 1.878 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.864 6.335 2.175 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.836 5.242 1.161 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.418 5.960 -2.281 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.748 5.024 -0.924 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.662 5.701 -2.160 1.00 0.00 H new ATOM 222 N TYR A 12 1.897 4.550 -1.244 1.00 0.00 N ATOM 223 CA TYR A 12 1.679 3.128 -1.530 1.00 0.00 C ATOM 224 C TYR A 12 2.122 2.181 -0.436 1.00 0.00 C ATOM 225 O TYR A 12 1.296 1.472 0.139 1.00 0.00 O ATOM 226 CB TYR A 12 2.320 2.772 -2.865 1.00 0.00 C ATOM 227 CG TYR A 12 1.554 3.341 -4.035 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.165 3.311 -4.049 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.210 3.920 -5.112 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.549 3.836 -5.102 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.501 4.449 -6.174 1.00 0.00 C ATOM 232 CZ TYR A 12 0.121 4.404 -6.164 1.00 0.00 C ATOM 233 OH TYR A 12 -0.588 4.930 -7.220 1.00 0.00 O ATOM 0 H TYR A 12 1.130 5.142 -1.563 1.00 0.00 H new ATOM 0 HA TYR A 12 0.599 2.990 -1.582 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.343 3.147 -2.886 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.375 1.688 -2.962 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.364 2.868 -3.218 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.289 3.958 -5.121 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.628 3.803 -5.096 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.024 4.895 -7.007 1.00 0.00 H new ATOM 0 HH TYR A 12 0.035 5.292 -7.884 1.00 0.00 H new ATOM 243 N TYR A 13 3.406 2.158 -0.154 1.00 0.00 N ATOM 244 CA TYR A 13 3.956 1.292 0.880 1.00 0.00 C ATOM 245 C TYR A 13 4.256 -0.095 0.320 1.00 0.00 C ATOM 246 O TYR A 13 3.675 -1.089 0.754 1.00 0.00 O ATOM 247 CB TYR A 13 3.021 1.191 2.103 1.00 0.00 C ATOM 248 CG TYR A 13 2.249 2.463 2.349 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.809 3.679 2.022 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.957 2.449 2.848 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.124 4.849 2.182 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.253 3.627 3.025 1.00 0.00 C ATOM 253 CZ TYR A 13 0.842 4.827 2.687 1.00 0.00 C ATOM 254 OH TYR A 13 0.148 6.003 2.851 1.00 0.00 O ATOM 0 H TYR A 13 4.100 2.734 -0.629 1.00 0.00 H new ATOM 0 HA TYR A 13 4.889 1.743 1.217 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.321 0.369 1.954 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.611 0.951 2.988 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.815 3.707 1.629 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.493 1.507 3.102 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.585 5.788 1.914 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.750 3.607 3.425 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.741 5.810 3.216 1.00 0.00 H new ATOM 264 N ARG A 14 5.167 -0.145 -0.654 1.00 0.00 N ATOM 265 CA ARG A 14 5.565 -1.399 -1.300 1.00 0.00 C ATOM 266 C ARG A 14 4.585 -1.801 -2.408 1.00 0.00 C ATOM 267 O ARG A 14 4.788 -2.814 -3.071 1.00 0.00 O ATOM 268 CB ARG A 14 5.695 -2.530 -0.274 1.00 0.00 C ATOM 269 CG ARG A 14 6.502 -2.142 0.954 1.00 0.00 C ATOM 270 CD ARG A 14 6.040 -2.897 2.191 1.00 0.00 C ATOM 271 NE ARG A 14 7.166 -3.333 3.013 1.00 0.00 N ATOM 272 CZ ARG A 14 7.968 -2.500 3.670 1.00 0.00 C ATOM 273 NH1 ARG A 14 7.763 -1.188 3.619 1.00 0.00 N ATOM 274 NH2 ARG A 14 8.980 -2.978 4.383 1.00 0.00 N ATOM 0 H ARG A 14 5.648 0.678 -1.016 1.00 0.00 H new ATOM 0 HA ARG A 14 6.540 -1.228 -1.757 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.699 -2.843 0.039 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.164 -3.391 -0.751 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.558 -2.347 0.776 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.410 -1.070 1.126 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.384 -2.258 2.783 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.453 -3.764 1.889 1.00 0.00 H new ATOM 0 HE ARG A 14 7.348 -4.334 3.087 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.987 -0.814 3.073 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.382 -0.555 4.125 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.143 -3.984 4.427 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.595 -2.339 4.887 1.00 0.00 H new ATOM 288 N ARG A 15 3.538 -0.988 -2.602 1.00 0.00 N ATOM 289 CA ARG A 15 2.511 -1.219 -3.633 1.00 0.00 C ATOM 290 C ARG A 15 2.373 -2.692 -4.029 1.00 0.00 C ATOM 291 O ARG A 15 3.255 -3.258 -4.675 1.00 0.00 O ATOM 292 CB ARG A 15 2.816 -0.380 -4.876 1.00 0.00 C ATOM 293 CG ARG A 15 4.211 -0.599 -5.440 1.00 0.00 C ATOM 294 CD ARG A 15 4.162 -1.153 -6.856 1.00 0.00 C ATOM 295 NE ARG A 15 5.192 -0.570 -7.711 1.00 0.00 N ATOM 296 CZ ARG A 15 5.435 -0.970 -8.958 1.00 0.00 C ATOM 297 NH1 ARG A 15 4.721 -1.952 -9.495 1.00 0.00 N ATOM 298 NH2 ARG A 15 6.391 -0.390 -9.670 1.00 0.00 N ATOM 0 H ARG A 15 3.377 -0.147 -2.047 1.00 0.00 H new ATOM 0 HA ARG A 15 1.560 -0.916 -3.195 1.00 0.00 H new ATOM 0 HB2 ARG A 15 2.082 -0.612 -5.648 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.696 0.675 -4.629 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.758 0.344 -5.436 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.760 -1.288 -4.798 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.287 -2.235 -6.826 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.180 -0.957 -7.287 1.00 0.00 H new ATOM 0 HE ARG A 15 5.759 0.188 -7.331 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.984 -2.402 -8.952 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.909 -2.256 -10.450 1.00 0.00 H new ATOM 0 HH21 ARG A 15 6.943 0.365 -9.263 1.00 0.00 H new ATOM 0 HH22 ARG A 15 6.574 -0.699 -10.625 1.00 0.00 H new ATOM 312 N TYR A 16 1.250 -3.299 -3.650 1.00 0.00 N ATOM 313 CA TYR A 16 0.988 -4.699 -3.974 1.00 0.00 C ATOM 314 C TYR A 16 1.007 -4.921 -5.490 1.00 0.00 C ATOM 315 O TYR A 16 1.609 -4.145 -6.232 1.00 0.00 O ATOM 316 CB TYR A 16 -0.368 -5.131 -3.388 1.00 0.00 C ATOM 317 CG TYR A 16 -1.559 -4.746 -4.242 1.00 0.00 C ATOM 318 CD1 TYR A 16 -1.518 -3.623 -5.057 1.00 0.00 C ATOM 319 CD2 TYR A 16 -2.718 -5.511 -4.240 1.00 0.00 C ATOM 320 CE1 TYR A 16 -2.593 -3.272 -5.843 1.00 0.00 C ATOM 321 CE2 TYR A 16 -3.801 -5.164 -5.024 1.00 0.00 C ATOM 322 CZ TYR A 16 -3.734 -4.044 -5.824 1.00 0.00 C ATOM 323 OH TYR A 16 -4.809 -3.695 -6.606 1.00 0.00 O ATOM 0 H TYR A 16 0.508 -2.843 -3.119 1.00 0.00 H new ATOM 0 HA TYR A 16 1.776 -5.308 -3.532 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.366 -6.213 -3.252 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.484 -4.686 -2.400 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.627 -3.013 -5.075 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.773 -6.391 -3.616 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.542 -2.395 -6.472 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.696 -5.768 -5.010 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.532 -4.344 -6.477 1.00 0.00 H new ATOM 333 N ARG A 17 0.331 -5.974 -5.947 1.00 0.00 N ATOM 334 CA ARG A 17 0.259 -6.283 -7.370 1.00 0.00 C ATOM 335 C ARG A 17 1.653 -6.344 -7.992 1.00 0.00 C ATOM 336 O ARG A 17 2.204 -7.460 -8.099 1.00 0.00 O ATOM 337 CB ARG A 17 -0.595 -5.238 -8.097 1.00 0.00 C ATOM 338 CG ARG A 17 -1.496 -5.830 -9.170 1.00 0.00 C ATOM 339 CD ARG A 17 -2.933 -5.352 -9.027 1.00 0.00 C ATOM 340 NE ARG A 17 -3.037 -3.897 -9.097 1.00 0.00 N ATOM 341 CZ ARG A 17 -2.876 -3.196 -10.217 1.00 0.00 C ATOM 342 NH1 ARG A 17 -2.606 -3.812 -11.361 1.00 0.00 N ATOM 343 NH2 ARG A 17 -2.987 -1.875 -10.194 1.00 0.00 N ATOM 344 OXT ARG A 17 2.179 -5.275 -8.367 1.00 0.00 O ATOM 0 H ARG A 17 -0.175 -6.627 -5.349 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.206 -7.263 -7.479 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.210 -4.712 -7.367 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.062 -4.497 -8.553 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.118 -5.555 -10.155 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.467 -6.918 -9.110 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.543 -5.797 -9.813 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.337 -5.699 -8.076 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.245 -3.388 -8.238 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.521 -4.828 -11.385 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.484 -3.269 -12.216 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.196 -1.396 -9.318 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.864 -1.338 -11.052 1.00 0.00 H new TER 358 ARG A 17