USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 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 Set 2.1: A 1 LYS N :NH3+ -165:sc= -0.0122 (180deg=-0.392) USER MOD Set 2.2: A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0338) 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= -0.162 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.754 -10.939 -1.176 1.00 0.00 N ATOM 2 CA LYS A 1 -6.710 -10.547 -0.107 1.00 0.00 C ATOM 3 C LYS A 1 -6.013 -9.742 0.984 1.00 0.00 C ATOM 4 O LYS A 1 -5.548 -10.296 1.980 1.00 0.00 O ATOM 5 CB LYS A 1 -7.332 -11.814 0.480 1.00 0.00 C ATOM 6 CG LYS A 1 -7.801 -12.804 -0.574 1.00 0.00 C ATOM 7 CD LYS A 1 -8.708 -13.867 0.024 1.00 0.00 C ATOM 8 CE LYS A 1 -8.624 -15.170 -0.754 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.045 -14.999 -2.172 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.282 -11.256 -2.015 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.161 -10.123 -1.428 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.150 -11.714 -0.834 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.488 -9.914 -0.534 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.602 -12.302 1.126 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.178 -11.536 1.108 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.333 -12.272 -1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.937 -13.280 -1.037 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.429 -14.043 1.063 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.738 -13.509 0.027 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.602 -15.547 -0.722 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.255 -15.919 -0.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.104 -15.930 -2.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.977 -14.538 -2.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.349 -14.410 -2.672 1.00 0.00 H new ATOM 25 N TRP A 2 -5.944 -8.432 0.783 1.00 0.00 N ATOM 26 CA TRP A 2 -5.302 -7.542 1.739 1.00 0.00 C ATOM 27 C TRP A 2 -5.944 -6.146 1.692 1.00 0.00 C ATOM 28 O TRP A 2 -7.168 -6.040 1.603 1.00 0.00 O ATOM 29 CB TRP A 2 -3.801 -7.497 1.451 1.00 0.00 C ATOM 30 CG TRP A 2 -3.444 -6.670 0.274 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.267 -6.300 -0.736 1.00 0.00 C ATOM 32 CD2 TRP A 2 -2.165 -6.104 -0.008 1.00 0.00 C ATOM 33 NE1 TRP A 2 -3.590 -5.525 -1.627 1.00 0.00 N ATOM 34 CE2 TRP A 2 -2.288 -5.395 -1.211 1.00 0.00 C ATOM 35 CE3 TRP A 2 -0.931 -6.127 0.640 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -1.218 -4.709 -1.784 1.00 0.00 C ATOM 37 CZ3 TRP A 2 0.128 -5.451 0.076 1.00 0.00 C ATOM 38 CH2 TRP A 2 -0.019 -4.748 -1.125 1.00 0.00 C ATOM 0 H TRP A 2 -6.327 -7.962 -0.037 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.444 -7.919 2.752 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.283 -7.108 2.328 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.440 -8.513 1.293 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.307 -6.579 -0.822 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.987 -5.108 -2.469 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.808 -6.665 1.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -1.331 -4.168 -2.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.089 -5.464 0.569 1.00 0.00 H new ATOM 0 HH2 TRP A 2 0.830 -4.226 -1.540 1.00 0.00 H new ATOM 49 N TYR A 3 -5.145 -5.069 1.769 1.00 0.00 N ATOM 50 CA TYR A 3 -5.715 -3.721 1.750 1.00 0.00 C ATOM 51 C TYR A 3 -5.318 -2.903 0.520 1.00 0.00 C ATOM 52 O TYR A 3 -5.984 -1.921 0.215 1.00 0.00 O ATOM 53 CB TYR A 3 -5.359 -2.969 3.033 1.00 0.00 C ATOM 54 CG TYR A 3 -3.891 -2.643 3.165 1.00 0.00 C ATOM 55 CD1 TYR A 3 -3.340 -1.567 2.486 1.00 0.00 C ATOM 56 CD2 TYR A 3 -3.059 -3.408 3.972 1.00 0.00 C ATOM 57 CE1 TYR A 3 -1.997 -1.261 2.603 1.00 0.00 C ATOM 58 CE2 TYR A 3 -1.715 -3.110 4.095 1.00 0.00 C ATOM 59 CZ TYR A 3 -1.190 -2.035 3.409 1.00 0.00 C ATOM 60 OH TYR A 3 0.148 -1.733 3.530 1.00 0.00 O ATOM 0 H TYR A 3 -4.128 -5.106 1.843 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.796 -3.850 1.691 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.931 -2.042 3.070 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -5.666 -3.568 3.890 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.970 -0.958 1.855 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.469 -4.249 4.512 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.583 -0.421 2.066 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.080 -3.715 4.725 1.00 0.00 H new ATOM 0 HH TYR A 3 0.575 -2.374 4.136 1.00 0.00 H new ATOM 70 N PHE A 4 -4.262 -3.306 -0.184 1.00 0.00 N ATOM 71 CA PHE A 4 -3.812 -2.607 -1.405 1.00 0.00 C ATOM 72 C PHE A 4 -3.340 -1.173 -1.141 1.00 0.00 C ATOM 73 O PHE A 4 -3.082 -0.790 -0.007 1.00 0.00 O ATOM 74 CB PHE A 4 -4.919 -2.618 -2.480 1.00 0.00 C ATOM 75 CG PHE A 4 -6.151 -1.820 -2.136 1.00 0.00 C ATOM 76 CD1 PHE A 4 -6.081 -0.451 -1.900 1.00 0.00 C ATOM 77 CD2 PHE A 4 -7.384 -2.445 -2.045 1.00 0.00 C ATOM 78 CE1 PHE A 4 -7.212 0.269 -1.581 1.00 0.00 C ATOM 79 CE2 PHE A 4 -8.520 -1.727 -1.724 1.00 0.00 C ATOM 80 CZ PHE A 4 -8.435 -0.367 -1.492 1.00 0.00 C ATOM 0 H PHE A 4 -3.694 -4.116 0.065 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.946 -3.159 -1.771 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.504 -2.233 -3.411 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.214 -3.651 -2.665 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.129 0.054 -1.968 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.458 -3.507 -2.227 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -7.142 1.331 -1.400 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -9.474 -2.228 -1.654 1.00 0.00 H new ATOM 0 HZ PHE A 4 -9.322 0.196 -1.242 1.00 0.00 H new ATOM 90 N ARG A 5 -3.215 -0.394 -2.226 1.00 0.00 N ATOM 91 CA ARG A 5 -2.761 1.005 -2.162 1.00 0.00 C ATOM 92 C ARG A 5 -3.160 1.686 -0.852 1.00 0.00 C ATOM 93 O ARG A 5 -2.349 1.784 0.069 1.00 0.00 O ATOM 94 CB ARG A 5 -3.302 1.819 -3.352 1.00 0.00 C ATOM 95 CG ARG A 5 -3.566 1.003 -4.608 1.00 0.00 C ATOM 96 CD ARG A 5 -2.317 0.261 -5.062 1.00 0.00 C ATOM 97 NE ARG A 5 -1.542 1.035 -6.029 1.00 0.00 N ATOM 98 CZ ARG A 5 -0.219 0.950 -6.164 1.00 0.00 C ATOM 99 NH1 ARG A 5 0.484 0.122 -5.402 1.00 0.00 N ATOM 100 NH2 ARG A 5 0.403 1.696 -7.068 1.00 0.00 N ATOM 0 H ARG A 5 -3.425 -0.715 -3.171 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.672 0.977 -2.210 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.229 2.307 -3.050 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.589 2.608 -3.590 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.366 0.288 -4.417 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.910 1.661 -5.406 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.695 0.035 -4.196 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.603 -0.692 -5.506 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.045 1.680 -6.638 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.012 -0.456 -4.706 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.496 0.063 -5.512 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.131 2.333 -7.658 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.416 1.632 -7.173 1.00 0.00 H new ATOM 114 N VAL A 6 -4.406 2.159 -0.762 1.00 0.00 N ATOM 115 CA VAL A 6 -4.872 2.822 0.451 1.00 0.00 C ATOM 116 C VAL A 6 -3.920 3.932 0.847 1.00 0.00 C ATOM 117 O VAL A 6 -3.774 4.271 2.022 1.00 0.00 O ATOM 118 CB VAL A 6 -4.911 1.817 1.587 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.454 2.439 2.868 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.714 0.593 1.191 1.00 0.00 C ATOM 0 H VAL A 6 -5.100 2.095 -1.507 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.862 3.235 0.259 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.887 1.503 1.789 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.467 1.689 3.659 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.817 3.271 3.167 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.467 2.802 2.695 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.730 -0.115 2.019 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.734 0.890 0.948 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.256 0.123 0.321 1.00 0.00 H new ATOM 130 N TYR A 7 -3.241 4.458 -0.140 1.00 0.00 N ATOM 131 CA TYR A 7 -2.255 5.487 0.071 1.00 0.00 C ATOM 132 C TYR A 7 -2.810 6.863 -0.190 1.00 0.00 C ATOM 133 O TYR A 7 -2.390 7.844 0.408 1.00 0.00 O ATOM 134 CB TYR A 7 -1.126 5.216 -0.897 1.00 0.00 C ATOM 135 CG TYR A 7 -1.204 6.035 -2.196 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.355 6.035 -2.997 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.125 6.803 -2.626 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.413 6.768 -4.166 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.180 7.531 -3.799 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.323 7.508 -4.565 1.00 0.00 C ATOM 141 OH TYR A 7 -1.378 8.231 -5.734 1.00 0.00 O ATOM 0 H TYR A 7 -3.357 4.184 -1.116 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.924 5.466 1.109 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.178 5.429 -0.402 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.124 4.155 -1.148 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.212 5.451 -2.694 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.775 6.830 -2.029 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.311 6.761 -4.766 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.671 8.116 -4.114 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.527 8.698 -5.870 1.00 0.00 H new ATOM 151 N TYR A 8 -3.731 6.905 -1.123 1.00 0.00 N ATOM 152 CA TYR A 8 -4.354 8.128 -1.561 1.00 0.00 C ATOM 153 C TYR A 8 -3.313 9.225 -1.765 1.00 0.00 C ATOM 154 O TYR A 8 -2.826 9.432 -2.877 1.00 0.00 O ATOM 155 CB TYR A 8 -5.442 8.514 -0.584 1.00 0.00 C ATOM 156 CG TYR A 8 -5.279 7.947 0.820 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.539 8.609 1.798 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.870 6.736 1.162 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.392 8.079 3.064 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.727 6.202 2.428 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.987 6.876 3.376 1.00 0.00 C ATOM 162 OH TYR A 8 -4.844 6.347 4.637 1.00 0.00 O ATOM 0 H TYR A 8 -4.073 6.075 -1.607 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.824 7.979 -2.533 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.481 9.601 -0.518 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.401 8.185 -0.983 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.072 9.554 1.561 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.452 6.203 0.424 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.812 8.606 3.808 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.193 5.260 2.674 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.326 5.496 4.691 1.00 0.00 H new ATOM 172 N ARG A 9 -2.943 9.882 -0.691 1.00 0.00 N ATOM 173 CA ARG A 9 -1.922 10.916 -0.724 1.00 0.00 C ATOM 174 C ARG A 9 -0.847 10.572 0.298 1.00 0.00 C ATOM 175 O ARG A 9 -0.306 11.442 0.981 1.00 0.00 O ATOM 176 CB ARG A 9 -2.525 12.292 -0.429 1.00 0.00 C ATOM 177 CG ARG A 9 -3.111 12.415 0.970 1.00 0.00 C ATOM 178 CD ARG A 9 -3.625 13.821 1.241 1.00 0.00 C ATOM 179 NE ARG A 9 -2.701 14.848 0.760 1.00 0.00 N ATOM 180 CZ ARG A 9 -2.718 15.347 -0.475 1.00 0.00 C ATOM 181 NH1 ARG A 9 -3.606 14.914 -1.362 1.00 0.00 N ATOM 182 NH2 ARG A 9 -1.845 16.279 -0.823 1.00 0.00 N ATOM 0 H ARG A 9 -3.339 9.718 0.235 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.483 10.959 -1.721 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.755 13.052 -0.559 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.306 12.501 -1.160 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.926 11.700 1.088 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.351 12.157 1.707 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.594 13.951 0.759 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.782 13.949 2.312 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.000 15.204 1.410 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.280 14.195 -1.099 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.614 15.300 -2.306 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.160 16.615 -0.146 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.857 16.662 -1.768 1.00 0.00 H new ATOM 196 N GLY A 10 -0.571 9.273 0.406 1.00 0.00 N ATOM 197 CA GLY A 10 0.405 8.779 1.353 1.00 0.00 C ATOM 198 C GLY A 10 1.681 8.295 0.689 1.00 0.00 C ATOM 199 O GLY A 10 2.661 9.036 0.622 1.00 0.00 O ATOM 0 H GLY A 10 -1.016 8.548 -0.157 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.648 9.570 2.062 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.033 7.961 1.925 1.00 0.00 H new ATOM 203 N ILE A 11 1.671 7.051 0.191 1.00 0.00 N ATOM 204 CA ILE A 11 2.853 6.480 -0.479 1.00 0.00 C ATOM 205 C ILE A 11 2.748 4.954 -0.670 1.00 0.00 C ATOM 206 O ILE A 11 3.621 4.210 -0.248 1.00 0.00 O ATOM 207 CB ILE A 11 4.186 6.846 0.264 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.404 6.110 -0.314 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.098 6.588 1.761 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.215 5.616 -1.725 1.00 0.00 C ATOM 0 H ILE A 11 0.868 6.424 0.237 1.00 0.00 H new ATOM 0 HA ILE A 11 2.879 6.935 -1.469 1.00 0.00 H new ATOM 0 HB ILE A 11 4.324 7.915 0.101 1.00 0.00 H new ATOM 0 HG12 ILE A 11 6.265 6.778 -0.287 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.640 5.261 0.328 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.043 6.856 2.233 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.296 7.191 2.188 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.891 5.532 1.937 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.121 5.108 -2.057 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.376 4.921 -1.758 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.011 6.461 -2.382 1.00 0.00 H new ATOM 222 N TYR A 12 1.689 4.519 -1.354 1.00 0.00 N ATOM 223 CA TYR A 12 1.430 3.103 -1.673 1.00 0.00 C ATOM 224 C TYR A 12 1.885 2.124 -0.606 1.00 0.00 C ATOM 225 O TYR A 12 1.063 1.421 -0.018 1.00 0.00 O ATOM 226 CB TYR A 12 2.047 2.761 -3.024 1.00 0.00 C ATOM 227 CG TYR A 12 1.318 3.417 -4.172 1.00 0.00 C ATOM 228 CD1 TYR A 12 -0.071 3.409 -4.224 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.009 4.055 -5.193 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.750 4.015 -5.260 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.337 4.662 -6.237 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.043 4.639 -6.266 1.00 0.00 C ATOM 233 OH TYR A 12 -0.716 5.247 -7.303 1.00 0.00 O ATOM 0 H TYR A 12 0.970 5.148 -1.711 1.00 0.00 H new ATOM 0 HA TYR A 12 0.347 2.991 -1.713 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.091 3.074 -3.033 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.038 1.680 -3.161 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.628 2.919 -3.439 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.089 4.077 -5.171 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.830 4.001 -5.283 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.889 5.152 -7.026 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.070 5.640 -7.926 1.00 0.00 H new ATOM 243 N TYR A 13 3.179 2.084 -0.356 1.00 0.00 N ATOM 244 CA TYR A 13 3.766 1.208 0.653 1.00 0.00 C ATOM 245 C TYR A 13 4.160 -0.143 0.060 1.00 0.00 C ATOM 246 O TYR A 13 5.200 -0.698 0.410 1.00 0.00 O ATOM 247 CB TYR A 13 2.841 1.025 1.879 1.00 0.00 C ATOM 248 CG TYR A 13 2.044 2.268 2.204 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.528 3.509 1.844 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.798 2.202 2.816 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.819 4.649 2.071 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.066 3.353 3.053 1.00 0.00 C ATOM 253 CZ TYR A 13 0.580 4.578 2.672 1.00 0.00 C ATOM 254 OH TYR A 13 -0.140 5.726 2.903 1.00 0.00 O ATOM 0 H TYR A 13 3.862 2.660 -0.848 1.00 0.00 H new ATOM 0 HA TYR A 13 4.673 1.700 1.004 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.156 0.199 1.691 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.443 0.749 2.744 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.496 3.578 1.369 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.397 1.243 3.110 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.226 5.606 1.781 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.900 3.294 3.532 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.991 5.498 3.332 1.00 0.00 H new ATOM 264 N ARG A 14 3.331 -0.664 -0.846 1.00 0.00 N ATOM 265 CA ARG A 14 3.608 -1.949 -1.491 1.00 0.00 C ATOM 266 C ARG A 14 2.396 -2.445 -2.280 1.00 0.00 C ATOM 267 O ARG A 14 1.279 -1.962 -2.094 1.00 0.00 O ATOM 268 CB ARG A 14 4.014 -3.000 -0.451 1.00 0.00 C ATOM 269 CG ARG A 14 5.474 -3.417 -0.541 1.00 0.00 C ATOM 270 CD ARG A 14 5.799 -4.031 -1.893 1.00 0.00 C ATOM 271 NE ARG A 14 5.211 -5.358 -2.053 1.00 0.00 N ATOM 272 CZ ARG A 14 5.008 -5.943 -3.231 1.00 0.00 C ATOM 273 NH1 ARG A 14 5.346 -5.322 -4.356 1.00 0.00 N ATOM 274 NH2 ARG A 14 4.468 -7.152 -3.287 1.00 0.00 N ATOM 0 H ARG A 14 2.465 -0.218 -1.149 1.00 0.00 H new ATOM 0 HA ARG A 14 4.434 -1.797 -2.185 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.819 -2.606 0.546 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.385 -3.882 -0.574 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.112 -2.549 -0.372 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.697 -4.135 0.248 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.434 -3.376 -2.684 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.881 -4.099 -2.009 1.00 0.00 H new ATOM 0 HE ARG A 14 4.940 -5.867 -1.212 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.763 -4.392 -4.320 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.188 -5.775 -5.256 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.208 -7.635 -2.427 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.313 -7.600 -4.190 1.00 0.00 H new ATOM 288 N ARG A 15 2.631 -3.416 -3.159 1.00 0.00 N ATOM 289 CA ARG A 15 1.567 -3.992 -3.978 1.00 0.00 C ATOM 290 C ARG A 15 1.901 -5.433 -4.358 1.00 0.00 C ATOM 291 O ARG A 15 2.788 -5.679 -5.173 1.00 0.00 O ATOM 292 CB ARG A 15 1.344 -3.155 -5.239 1.00 0.00 C ATOM 293 CG ARG A 15 2.626 -2.805 -5.979 1.00 0.00 C ATOM 294 CD ARG A 15 2.336 -2.050 -7.267 1.00 0.00 C ATOM 295 NE ARG A 15 2.960 -2.685 -8.424 1.00 0.00 N ATOM 296 CZ ARG A 15 4.234 -2.509 -8.771 1.00 0.00 C ATOM 297 NH1 ARG A 15 5.023 -1.721 -8.051 1.00 0.00 N ATOM 298 NH2 ARG A 15 4.720 -3.127 -9.838 1.00 0.00 N ATOM 0 H ARG A 15 3.552 -3.822 -3.323 1.00 0.00 H new ATOM 0 HA ARG A 15 0.649 -3.989 -3.391 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.684 -3.700 -5.913 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.830 -2.233 -4.966 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.265 -2.199 -5.336 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.177 -3.718 -6.207 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.258 -1.995 -7.421 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.698 -1.026 -7.176 1.00 0.00 H new ATOM 0 HE ARG A 15 2.386 -3.300 -9.001 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.655 -1.246 -7.227 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.998 -1.590 -8.322 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.119 -3.736 -10.392 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.695 -2.993 -10.105 1.00 0.00 H new ATOM 312 N TYR A 16 1.186 -6.379 -3.756 1.00 0.00 N ATOM 313 CA TYR A 16 1.409 -7.796 -4.025 1.00 0.00 C ATOM 314 C TYR A 16 0.181 -8.425 -4.686 1.00 0.00 C ATOM 315 O TYR A 16 -0.677 -7.720 -5.218 1.00 0.00 O ATOM 316 CB TYR A 16 1.766 -8.529 -2.719 1.00 0.00 C ATOM 317 CG TYR A 16 0.579 -9.097 -1.960 1.00 0.00 C ATOM 318 CD1 TYR A 16 -0.651 -8.450 -1.960 1.00 0.00 C ATOM 319 CD2 TYR A 16 0.694 -10.283 -1.249 1.00 0.00 C ATOM 320 CE1 TYR A 16 -1.731 -8.971 -1.273 1.00 0.00 C ATOM 321 CE2 TYR A 16 -0.380 -10.810 -0.559 1.00 0.00 C ATOM 322 CZ TYR A 16 -1.591 -10.152 -0.574 1.00 0.00 C ATOM 323 OH TYR A 16 -2.663 -10.672 0.113 1.00 0.00 O ATOM 0 H TYR A 16 0.447 -6.190 -3.079 1.00 0.00 H new ATOM 0 HA TYR A 16 2.244 -7.893 -4.718 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.453 -9.343 -2.952 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.300 -7.838 -2.066 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.765 -7.525 -2.506 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.640 -10.803 -1.235 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.680 -8.456 -1.283 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.271 -11.734 -0.010 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.397 -11.508 0.550 1.00 0.00 H new ATOM 333 N ARG A 17 0.097 -9.752 -4.638 1.00 0.00 N ATOM 334 CA ARG A 17 -1.030 -10.465 -5.219 1.00 0.00 C ATOM 335 C ARG A 17 -1.137 -10.181 -6.717 1.00 0.00 C ATOM 336 O ARG A 17 -0.435 -9.267 -7.198 1.00 0.00 O ATOM 337 CB ARG A 17 -2.323 -10.070 -4.489 1.00 0.00 C ATOM 338 CG ARG A 17 -3.595 -10.305 -5.292 1.00 0.00 C ATOM 339 CD ARG A 17 -3.862 -9.157 -6.253 1.00 0.00 C ATOM 340 NE ARG A 17 -4.986 -8.329 -5.822 1.00 0.00 N ATOM 341 CZ ARG A 17 -5.248 -7.121 -6.314 1.00 0.00 C ATOM 342 NH1 ARG A 17 -4.469 -6.596 -7.251 1.00 0.00 N ATOM 343 NH2 ARG A 17 -6.292 -6.436 -5.867 1.00 0.00 N ATOM 344 OXT ARG A 17 -1.921 -10.876 -7.396 1.00 0.00 O ATOM 0 H ARG A 17 0.797 -10.352 -4.202 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.873 -11.537 -5.098 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.387 -10.633 -3.558 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.267 -9.015 -4.221 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.508 -11.237 -5.851 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.440 -10.418 -4.613 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.968 -8.539 -6.336 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.067 -9.557 -7.246 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.606 -8.699 -5.102 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.665 -7.119 -7.598 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.674 -5.669 -7.625 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.893 -6.835 -5.146 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.493 -5.510 -6.244 1.00 0.00 H new TER 358 ARG A 17