USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 214 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 22 TYR OH : rot 165:sc= -0.843 USER MOD Single : A 23 TYR OH : rot -40:sc= 0.0257 USER MOD Single : A 26 HIS : no HE2:sc= 0.0725 X(o=0.073,f=-0.34) USER MOD Single : A 28 THR OG1 : rot 111:sc= -1.75 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.591 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.047) USER MOD ----------------------------------------------------------------- ATOM 82 N LEU A 7 2.272 8.022 -5.101 1.00 0.00 N ATOM 83 CA LEU A 7 2.051 7.455 -3.775 1.00 0.00 C ATOM 84 C LEU A 7 3.368 7.280 -3.024 1.00 0.00 C ATOM 85 O LEU A 7 4.310 6.683 -3.546 1.00 0.00 O ATOM 86 CB LEU A 7 1.339 6.100 -3.872 1.00 0.00 C ATOM 87 CG LEU A 7 1.536 5.345 -5.193 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.731 3.852 -4.946 1.00 0.00 C ATOM 89 CD2 LEU A 7 0.351 5.579 -6.117 1.00 0.00 C ATOM 0 HA LEU A 7 1.420 8.153 -3.225 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.687 5.467 -3.056 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.271 6.258 -3.719 1.00 0.00 H new ATOM 0 HG LEU A 7 2.436 5.729 -5.673 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.868 3.340 -5.899 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.611 3.698 -4.321 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.853 3.449 -4.441 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.505 5.037 -7.050 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.561 5.223 -5.637 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.258 6.645 -6.327 1.00 0.00 H new ATOM 101 N PRO A 8 3.450 7.776 -1.777 1.00 0.00 N ATOM 102 CA PRO A 8 4.658 7.644 -0.963 1.00 0.00 C ATOM 103 C PRO A 8 4.893 6.191 -0.566 1.00 0.00 C ATOM 104 O PRO A 8 4.105 5.314 -0.918 1.00 0.00 O ATOM 105 CB PRO A 8 4.361 8.499 0.270 1.00 0.00 C ATOM 106 CG PRO A 8 2.874 8.534 0.359 1.00 0.00 C ATOM 107 CD PRO A 8 2.373 8.485 -1.059 1.00 0.00 C ATOM 0 HA PRO A 8 5.557 7.959 -1.492 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.801 8.065 1.168 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.775 9.502 0.165 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.498 7.689 0.935 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.534 9.439 0.862 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.424 7.954 -1.132 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.211 9.484 -1.463 1.00 0.00 H new ATOM 115 N PRO A 9 5.980 5.907 0.166 1.00 0.00 N ATOM 116 CA PRO A 9 6.300 4.544 0.596 1.00 0.00 C ATOM 117 C PRO A 9 5.308 4.018 1.631 1.00 0.00 C ATOM 118 O PRO A 9 5.670 3.733 2.772 1.00 0.00 O ATOM 119 CB PRO A 9 7.708 4.665 1.202 1.00 0.00 C ATOM 120 CG PRO A 9 8.203 6.018 0.804 1.00 0.00 C ATOM 121 CD PRO A 9 6.983 6.874 0.627 1.00 0.00 C ATOM 0 HA PRO A 9 6.249 3.837 -0.232 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.678 4.562 2.287 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.365 3.881 0.826 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.862 6.432 1.568 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.779 5.966 -0.120 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.685 7.354 1.559 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.147 7.668 -0.102 1.00 0.00 H new ATOM 129 N GLY A 10 4.055 3.889 1.213 1.00 0.00 N ATOM 130 CA GLY A 10 3.011 3.395 2.089 1.00 0.00 C ATOM 131 C GLY A 10 1.820 2.904 1.296 1.00 0.00 C ATOM 132 O GLY A 10 1.515 1.711 1.288 1.00 0.00 O ATOM 0 H GLY A 10 3.741 4.121 0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.402 2.584 2.704 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.697 4.187 2.769 1.00 0.00 H new ATOM 136 N TRP A 11 1.163 3.828 0.604 1.00 0.00 N ATOM 137 CA TRP A 11 0.017 3.493 -0.226 1.00 0.00 C ATOM 138 C TRP A 11 0.499 2.876 -1.533 1.00 0.00 C ATOM 139 O TRP A 11 1.129 3.551 -2.341 1.00 0.00 O ATOM 140 CB TRP A 11 -0.802 4.749 -0.527 1.00 0.00 C ATOM 141 CG TRP A 11 -2.116 4.457 -1.178 1.00 0.00 C ATOM 142 CD1 TRP A 11 -3.328 4.342 -0.562 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.349 4.243 -2.571 1.00 0.00 C ATOM 144 NE1 TRP A 11 -4.303 4.069 -1.491 1.00 0.00 N ATOM 145 CE2 TRP A 11 -3.725 4.004 -2.733 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.524 4.231 -3.698 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.295 3.755 -3.980 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -2.089 3.984 -4.933 1.00 0.00 C ATOM 149 CH2 TRP A 11 -3.461 3.750 -5.066 1.00 0.00 C ATOM 0 H TRP A 11 1.407 4.818 0.603 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.611 2.780 0.308 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.977 5.291 0.402 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.222 5.406 -1.175 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.496 4.450 0.499 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.294 3.936 -1.290 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.463 4.412 -3.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.354 3.573 -4.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.461 3.971 -5.811 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.872 3.561 -6.047 1.00 0.00 H new ATOM 160 N GLU A 12 0.224 1.595 -1.735 1.00 0.00 N ATOM 161 CA GLU A 12 0.665 0.924 -2.952 1.00 0.00 C ATOM 162 C GLU A 12 -0.438 0.082 -3.582 1.00 0.00 C ATOM 163 O GLU A 12 -0.624 -1.080 -3.229 1.00 0.00 O ATOM 164 CB GLU A 12 1.880 0.049 -2.657 1.00 0.00 C ATOM 165 CG GLU A 12 2.769 -0.171 -3.865 1.00 0.00 C ATOM 166 CD GLU A 12 3.940 0.791 -3.912 1.00 0.00 C ATOM 167 OE1 GLU A 12 4.906 0.588 -3.145 1.00 0.00 O ATOM 168 OE2 GLU A 12 3.892 1.747 -4.714 1.00 0.00 O ATOM 0 H GLU A 12 -0.294 1.006 -1.083 1.00 0.00 H new ATOM 0 HA GLU A 12 0.933 1.700 -3.669 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.467 0.510 -1.862 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.541 -0.917 -2.283 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.145 -1.194 -3.853 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.176 -0.060 -4.773 1.00 0.00 H new ATOM 175 N ARG A 13 -1.148 0.670 -4.541 1.00 0.00 N ATOM 176 CA ARG A 13 -2.210 -0.036 -5.248 1.00 0.00 C ATOM 177 C ARG A 13 -1.762 -0.353 -6.667 1.00 0.00 C ATOM 178 O ARG A 13 -1.620 0.544 -7.498 1.00 0.00 O ATOM 179 CB ARG A 13 -3.494 0.793 -5.276 1.00 0.00 C ATOM 180 CG ARG A 13 -4.752 -0.044 -5.451 1.00 0.00 C ATOM 181 CD ARG A 13 -5.841 0.730 -6.178 1.00 0.00 C ATOM 182 NE ARG A 13 -6.684 -0.142 -6.992 1.00 0.00 N ATOM 183 CZ ARG A 13 -7.521 0.299 -7.926 1.00 0.00 C ATOM 184 NH1 ARG A 13 -7.634 1.600 -8.166 1.00 0.00 N ATOM 185 NH2 ARG A 13 -8.251 -0.562 -8.624 1.00 0.00 N ATOM 0 H ARG A 13 -1.007 1.633 -4.846 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.418 -0.966 -4.718 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.571 1.361 -4.349 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.432 1.517 -6.089 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.513 -0.949 -6.009 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.119 -0.360 -4.474 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.459 1.255 -5.450 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.384 1.488 -6.814 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.627 -1.148 -6.835 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.077 2.267 -7.632 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.278 1.932 -8.884 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.170 -1.563 -8.444 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.893 -0.223 -9.340 1.00 0.00 H new ATOM 199 N ARG A 14 -1.515 -1.628 -6.932 1.00 0.00 N ATOM 200 CA ARG A 14 -1.053 -2.054 -8.244 1.00 0.00 C ATOM 201 C ARG A 14 -1.670 -3.393 -8.634 1.00 0.00 C ATOM 202 O ARG A 14 -2.462 -3.965 -7.887 1.00 0.00 O ATOM 203 CB ARG A 14 0.476 -2.158 -8.255 1.00 0.00 C ATOM 204 CG ARG A 14 1.159 -1.450 -7.084 1.00 0.00 C ATOM 205 CD ARG A 14 0.992 -2.216 -5.778 1.00 0.00 C ATOM 206 NE ARG A 14 0.979 -3.666 -5.976 1.00 0.00 N ATOM 207 CZ ARG A 14 1.909 -4.496 -5.499 1.00 0.00 C ATOM 208 NH1 ARG A 14 2.943 -4.031 -4.807 1.00 0.00 N ATOM 209 NH2 ARG A 14 1.804 -5.798 -5.720 1.00 0.00 N ATOM 0 H ARG A 14 -1.627 -2.384 -6.257 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.368 -1.308 -8.974 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.758 -3.211 -8.243 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.851 -1.738 -9.188 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.220 -1.331 -7.301 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.742 -0.449 -6.973 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.804 -1.953 -5.100 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.063 -1.910 -5.297 1.00 0.00 H new ATOM 0 HE ARG A 14 0.210 -4.068 -6.513 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.033 -3.030 -4.635 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.647 -4.675 -4.448 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.015 -6.163 -6.253 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.513 -6.436 -5.357 1.00 0.00 H new ATOM 223 N VAL A 15 -1.296 -3.890 -9.810 1.00 0.00 N ATOM 224 CA VAL A 15 -1.811 -5.162 -10.302 1.00 0.00 C ATOM 225 C VAL A 15 -0.937 -6.322 -9.834 1.00 0.00 C ATOM 226 O VAL A 15 0.228 -6.131 -9.483 1.00 0.00 O ATOM 227 CB VAL A 15 -1.890 -5.186 -11.841 1.00 0.00 C ATOM 228 CG1 VAL A 15 -2.686 -6.391 -12.316 1.00 0.00 C ATOM 229 CG2 VAL A 15 -2.494 -3.891 -12.370 1.00 0.00 C ATOM 0 H VAL A 15 -0.638 -3.430 -10.439 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.816 -5.273 -9.895 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.878 -5.271 -12.236 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.731 -6.391 -13.405 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.202 -7.305 -11.973 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.697 -6.342 -11.911 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.540 -3.929 -13.458 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.500 -3.768 -11.968 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.875 -3.048 -12.063 1.00 0.00 H new ATOM 239 N ASP A 16 -1.507 -7.523 -9.832 1.00 0.00 N ATOM 240 CA ASP A 16 -0.778 -8.712 -9.408 1.00 0.00 C ATOM 241 C ASP A 16 -0.897 -9.822 -10.447 1.00 0.00 C ATOM 242 O ASP A 16 -1.995 -10.284 -10.753 1.00 0.00 O ATOM 243 CB ASP A 16 -1.301 -9.202 -8.055 1.00 0.00 C ATOM 244 CG ASP A 16 -2.758 -9.621 -8.116 1.00 0.00 C ATOM 245 OD1 ASP A 16 -3.031 -10.761 -8.546 1.00 0.00 O ATOM 246 OD2 ASP A 16 -3.625 -8.809 -7.729 1.00 0.00 O ATOM 0 H ASP A 16 -2.470 -7.698 -10.119 1.00 0.00 H new ATOM 0 HA ASP A 16 0.274 -8.446 -9.307 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.697 -10.045 -7.719 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.184 -8.410 -7.315 1.00 0.00 H new ATOM 289 N ARG A 20 -5.916 -8.833 -10.733 1.00 0.00 N ATOM 290 CA ARG A 20 -6.666 -7.776 -10.066 1.00 0.00 C ATOM 291 C ARG A 20 -5.724 -6.777 -9.400 1.00 0.00 C ATOM 292 O ARG A 20 -4.538 -7.053 -9.223 1.00 0.00 O ATOM 293 CB ARG A 20 -7.617 -8.373 -9.026 1.00 0.00 C ATOM 294 CG ARG A 20 -8.818 -7.492 -8.718 1.00 0.00 C ATOM 295 CD ARG A 20 -9.584 -7.128 -9.980 1.00 0.00 C ATOM 296 NE ARG A 20 -10.885 -6.535 -9.679 1.00 0.00 N ATOM 297 CZ ARG A 20 -11.056 -5.261 -9.329 1.00 0.00 C ATOM 298 NH1 ARG A 20 -10.013 -4.445 -9.234 1.00 0.00 N ATOM 299 NH2 ARG A 20 -12.273 -4.803 -9.072 1.00 0.00 N ATOM 0 HA ARG A 20 -7.250 -7.249 -10.820 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.970 -9.341 -9.382 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.065 -8.555 -8.104 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.482 -8.010 -8.026 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.484 -6.582 -8.219 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.995 -6.428 -10.572 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.725 -8.021 -10.589 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.710 -7.131 -9.740 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.074 -4.792 -9.429 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.151 -3.471 -8.966 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.078 -5.426 -9.142 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.405 -3.828 -8.804 1.00 0.00 H new ATOM 313 N ILE A 21 -6.260 -5.617 -9.037 1.00 0.00 N ATOM 314 CA ILE A 21 -5.467 -4.577 -8.393 1.00 0.00 C ATOM 315 C ILE A 21 -5.892 -4.377 -6.942 1.00 0.00 C ATOM 316 O ILE A 21 -7.075 -4.194 -6.652 1.00 0.00 O ATOM 317 CB ILE A 21 -5.590 -3.234 -9.139 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.415 -3.443 -10.644 1.00 0.00 C ATOM 319 CG2 ILE A 21 -4.567 -2.238 -8.613 1.00 0.00 C ATOM 320 CD1 ILE A 21 -5.494 -2.163 -11.447 1.00 0.00 C ATOM 0 H ILE A 21 -7.240 -5.373 -9.178 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.429 -4.909 -8.422 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.586 -2.828 -8.962 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.451 -3.918 -10.827 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.182 -4.132 -10.998 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.667 -1.295 -9.150 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.737 -2.069 -7.550 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.563 -2.635 -8.762 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.361 -2.389 -12.505 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.468 -1.697 -11.295 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.710 -1.480 -11.121 1.00 0.00 H new ATOM 332 N TYR A 22 -4.921 -4.410 -6.035 1.00 0.00 N ATOM 333 CA TYR A 22 -5.194 -4.226 -4.615 1.00 0.00 C ATOM 334 C TYR A 22 -4.265 -3.173 -4.024 1.00 0.00 C ATOM 335 O TYR A 22 -3.129 -3.014 -4.465 1.00 0.00 O ATOM 336 CB TYR A 22 -5.040 -5.552 -3.864 1.00 0.00 C ATOM 337 CG TYR A 22 -3.794 -6.329 -4.240 1.00 0.00 C ATOM 338 CD1 TYR A 22 -2.524 -5.793 -4.048 1.00 0.00 C ATOM 339 CD2 TYR A 22 -3.891 -7.604 -4.786 1.00 0.00 C ATOM 340 CE1 TYR A 22 -1.391 -6.506 -4.390 1.00 0.00 C ATOM 341 CE2 TYR A 22 -2.761 -8.322 -5.130 1.00 0.00 C ATOM 342 CZ TYR A 22 -1.514 -7.768 -4.930 1.00 0.00 C ATOM 343 OH TYR A 22 -0.386 -8.482 -5.268 1.00 0.00 O ATOM 0 H TYR A 22 -3.938 -4.563 -6.259 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.222 -3.881 -4.505 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.022 -5.352 -2.793 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.915 -6.172 -4.058 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.423 -4.804 -3.625 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.866 -8.041 -4.944 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.413 -6.076 -4.235 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.854 -9.311 -5.553 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.623 -9.423 -5.405 1.00 0.00 H new ATOM 353 N TYR A 23 -4.762 -2.452 -3.027 1.00 0.00 N ATOM 354 CA TYR A 23 -3.982 -1.412 -2.372 1.00 0.00 C ATOM 355 C TYR A 23 -3.204 -2.007 -1.204 1.00 0.00 C ATOM 356 O TYR A 23 -3.702 -2.089 -0.081 1.00 0.00 O ATOM 357 CB TYR A 23 -4.919 -0.273 -1.929 1.00 0.00 C ATOM 358 CG TYR A 23 -4.555 0.411 -0.625 1.00 0.00 C ATOM 359 CD1 TYR A 23 -3.235 0.710 -0.307 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.544 0.761 0.283 1.00 0.00 C ATOM 361 CE1 TYR A 23 -2.913 1.337 0.882 1.00 0.00 C ATOM 362 CE2 TYR A 23 -5.231 1.388 1.475 1.00 0.00 C ATOM 363 CZ TYR A 23 -3.914 1.673 1.769 1.00 0.00 C ATOM 364 OH TYR A 23 -3.598 2.298 2.954 1.00 0.00 O ATOM 0 H TYR A 23 -5.704 -2.569 -2.654 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.254 -0.992 -3.066 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.944 0.479 -2.717 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.929 -0.673 -1.838 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.449 0.448 -1.000 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.576 0.540 0.055 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.883 1.563 1.115 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.013 1.653 2.171 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.781 1.904 3.324 1.00 0.00 H new ATOM 374 N VAL A 24 -1.976 -2.427 -1.487 1.00 0.00 N ATOM 375 CA VAL A 24 -1.120 -3.026 -0.476 1.00 0.00 C ATOM 376 C VAL A 24 -0.274 -1.971 0.228 1.00 0.00 C ATOM 377 O VAL A 24 0.463 -1.218 -0.409 1.00 0.00 O ATOM 378 CB VAL A 24 -0.206 -4.115 -1.077 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.649 -3.552 -2.199 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.663 -4.742 0.003 1.00 0.00 C ATOM 0 H VAL A 24 -1.552 -2.362 -2.412 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.777 -3.495 0.257 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.841 -4.893 -1.500 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.283 -4.341 -2.604 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.005 -3.163 -2.988 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.274 -2.747 -1.812 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.300 -5.507 -0.441 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.285 -3.973 0.461 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.027 -5.196 0.764 1.00 0.00 H new ATOM 390 N ASP A 25 -0.394 -1.922 1.550 1.00 0.00 N ATOM 391 CA ASP A 25 0.349 -0.963 2.352 1.00 0.00 C ATOM 392 C ASP A 25 1.840 -1.278 2.334 1.00 0.00 C ATOM 393 O ASP A 25 2.246 -2.393 2.006 1.00 0.00 O ATOM 394 CB ASP A 25 -0.166 -0.968 3.793 1.00 0.00 C ATOM 395 CG ASP A 25 0.038 0.363 4.486 1.00 0.00 C ATOM 396 OD1 ASP A 25 1.127 0.572 5.063 1.00 0.00 O ATOM 397 OD2 ASP A 25 -0.890 1.199 4.452 1.00 0.00 O ATOM 0 H ASP A 25 -1.002 -2.539 2.089 1.00 0.00 H new ATOM 0 HA ASP A 25 0.200 0.027 1.921 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.227 -1.216 3.795 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.345 -1.749 4.356 1.00 0.00 H new ATOM 402 N HIS A 26 2.649 -0.287 2.686 1.00 0.00 N ATOM 403 CA HIS A 26 4.096 -0.454 2.712 1.00 0.00 C ATOM 404 C HIS A 26 4.630 -0.408 4.140 1.00 0.00 C ATOM 405 O HIS A 26 5.697 -0.948 4.432 1.00 0.00 O ATOM 406 CB HIS A 26 4.763 0.632 1.866 1.00 0.00 C ATOM 407 CG HIS A 26 5.904 0.129 1.038 1.00 0.00 C ATOM 408 ND1 HIS A 26 5.943 0.241 -0.336 1.00 0.00 N ATOM 409 CD2 HIS A 26 7.052 -0.492 1.395 1.00 0.00 C ATOM 410 CE1 HIS A 26 7.067 -0.290 -0.788 1.00 0.00 C ATOM 411 NE2 HIS A 26 7.757 -0.740 0.243 1.00 0.00 N ATOM 0 H HIS A 26 2.327 0.642 2.958 1.00 0.00 H new ATOM 0 HA HIS A 26 4.333 -1.432 2.294 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.017 1.078 1.209 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.123 1.423 2.523 1.00 0.00 H new ATOM 0 HD1 HIS A 26 5.218 0.667 -0.914 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.357 -0.746 2.399 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.368 -0.346 -1.824 1.00 0.00 H new ATOM 420 N PHE A 27 3.880 0.239 5.029 1.00 0.00 N ATOM 421 CA PHE A 27 4.278 0.355 6.427 1.00 0.00 C ATOM 422 C PHE A 27 3.749 -0.817 7.250 1.00 0.00 C ATOM 423 O PHE A 27 4.311 -1.157 8.292 1.00 0.00 O ATOM 424 CB PHE A 27 3.770 1.675 7.013 1.00 0.00 C ATOM 425 CG PHE A 27 4.765 2.362 7.903 1.00 0.00 C ATOM 426 CD1 PHE A 27 5.775 3.142 7.363 1.00 0.00 C ATOM 427 CD2 PHE A 27 4.691 2.230 9.280 1.00 0.00 C ATOM 428 CE1 PHE A 27 6.691 3.777 8.179 1.00 0.00 C ATOM 429 CE2 PHE A 27 5.605 2.862 10.102 1.00 0.00 C ATOM 430 CZ PHE A 27 6.607 3.636 9.550 1.00 0.00 C ATOM 0 H PHE A 27 2.993 0.691 4.805 1.00 0.00 H new ATOM 0 HA PHE A 27 5.367 0.338 6.469 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.502 2.346 6.197 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.859 1.484 7.580 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.847 3.255 6.291 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.910 1.626 9.717 1.00 0.00 H new ATOM 0 HE1 PHE A 27 7.472 4.383 7.745 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.536 2.751 11.174 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.323 4.130 10.190 1.00 0.00 H new ATOM 440 N THR A 28 2.666 -1.430 6.779 1.00 0.00 N ATOM 441 CA THR A 28 2.066 -2.562 7.481 1.00 0.00 C ATOM 442 C THR A 28 2.288 -3.869 6.724 1.00 0.00 C ATOM 443 O THR A 28 2.195 -4.949 7.305 1.00 0.00 O ATOM 444 CB THR A 28 0.568 -2.325 7.684 1.00 0.00 C ATOM 445 OG1 THR A 28 -0.010 -1.743 6.530 1.00 0.00 O ATOM 446 CG2 THR A 28 0.259 -1.421 8.857 1.00 0.00 C ATOM 0 H THR A 28 2.188 -1.164 5.918 1.00 0.00 H new ATOM 0 HA THR A 28 2.553 -2.647 8.453 1.00 0.00 H new ATOM 0 HB THR A 28 0.145 -3.310 7.883 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.605 -2.392 6.099 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.820 -1.295 8.945 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.648 -1.867 9.772 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.727 -0.449 8.700 1.00 0.00 H new ATOM 454 N ARG A 29 2.577 -3.763 5.425 1.00 0.00 N ATOM 455 CA ARG A 29 2.817 -4.932 4.569 1.00 0.00 C ATOM 456 C ARG A 29 1.511 -5.596 4.126 1.00 0.00 C ATOM 457 O ARG A 29 1.453 -6.189 3.050 1.00 0.00 O ATOM 458 CB ARG A 29 3.719 -5.957 5.268 1.00 0.00 C ATOM 459 CG ARG A 29 5.104 -5.421 5.596 1.00 0.00 C ATOM 460 CD ARG A 29 5.317 -5.292 7.097 1.00 0.00 C ATOM 461 NE ARG A 29 6.351 -4.310 7.418 1.00 0.00 N ATOM 462 CZ ARG A 29 7.655 -4.527 7.259 1.00 0.00 C ATOM 463 NH1 ARG A 29 8.089 -5.688 6.784 1.00 0.00 N ATOM 464 NH2 ARG A 29 8.528 -3.580 7.574 1.00 0.00 N ATOM 0 H ARG A 29 2.651 -2.870 4.937 1.00 0.00 H new ATOM 0 HA ARG A 29 3.327 -4.568 3.677 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.237 -6.285 6.189 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.819 -6.835 4.631 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.860 -6.085 5.177 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.238 -4.448 5.124 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.380 -5.002 7.573 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.597 -6.262 7.509 1.00 0.00 H new ATOM 0 HE ARG A 29 6.056 -3.405 7.785 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.422 -6.420 6.539 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.089 -5.848 6.664 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.201 -2.685 7.938 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.527 -3.746 7.452 1.00 0.00 H new ATOM 478 N THR A 30 0.466 -5.492 4.944 1.00 0.00 N ATOM 479 CA THR A 30 -0.819 -6.087 4.601 1.00 0.00 C ATOM 480 C THR A 30 -1.454 -5.328 3.444 1.00 0.00 C ATOM 481 O THR A 30 -1.004 -4.239 3.089 1.00 0.00 O ATOM 482 CB THR A 30 -1.760 -6.073 5.806 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.091 -6.522 6.971 1.00 0.00 O ATOM 484 CG2 THR A 30 -2.988 -6.942 5.615 1.00 0.00 C ATOM 0 H THR A 30 0.485 -5.006 5.840 1.00 0.00 H new ATOM 0 HA THR A 30 -0.649 -7.122 4.303 1.00 0.00 H new ATOM 0 HB THR A 30 -2.080 -5.037 5.912 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.710 -6.504 7.731 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.614 -6.888 6.506 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.553 -6.589 4.752 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.681 -7.975 5.450 1.00 0.00 H new ATOM 492 N THR A 31 -2.491 -5.905 2.850 1.00 0.00 N ATOM 493 CA THR A 31 -3.160 -5.262 1.728 1.00 0.00 C ATOM 494 C THR A 31 -4.618 -4.988 2.014 1.00 0.00 C ATOM 495 O THR A 31 -5.221 -5.579 2.910 1.00 0.00 O ATOM 496 CB THR A 31 -3.080 -6.129 0.476 1.00 0.00 C ATOM 497 OG1 THR A 31 -1.757 -6.579 0.249 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.555 -5.413 -0.773 1.00 0.00 C ATOM 0 H THR A 31 -2.883 -6.806 3.123 1.00 0.00 H new ATOM 0 HA THR A 31 -2.643 -4.316 1.569 1.00 0.00 H new ATOM 0 HB THR A 31 -3.744 -6.973 0.666 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.734 -7.134 -0.558 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.473 -6.082 -1.629 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.595 -5.111 -0.646 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.939 -4.530 -0.943 1.00 0.00 H new ATOM 506 N THR A 32 -5.184 -4.109 1.205 1.00 0.00 N ATOM 507 CA THR A 32 -6.579 -3.764 1.314 1.00 0.00 C ATOM 508 C THR A 32 -7.183 -3.631 -0.080 1.00 0.00 C ATOM 509 O THR A 32 -6.704 -2.866 -0.918 1.00 0.00 O ATOM 510 CB THR A 32 -6.763 -2.477 2.118 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.444 -2.738 3.333 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.537 -1.413 1.377 1.00 0.00 C ATOM 0 H THR A 32 -4.687 -3.620 0.460 1.00 0.00 H new ATOM 0 HA THR A 32 -7.099 -4.559 1.848 1.00 0.00 H new ATOM 0 HB THR A 32 -5.755 -2.106 2.302 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.551 -1.903 3.834 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.631 -0.527 2.005 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.010 -1.153 0.459 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.530 -1.790 1.131 1.00 0.00 H new ATOM 520 N TRP A 33 -8.219 -4.406 -0.316 1.00 0.00 N ATOM 521 CA TRP A 33 -8.900 -4.432 -1.592 1.00 0.00 C ATOM 522 C TRP A 33 -10.135 -5.326 -1.498 1.00 0.00 C ATOM 523 O TRP A 33 -11.131 -5.119 -2.191 1.00 0.00 O ATOM 524 CB TRP A 33 -7.945 -4.964 -2.653 1.00 0.00 C ATOM 525 CG TRP A 33 -7.847 -6.459 -2.660 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.228 -7.307 -3.661 1.00 0.00 C ATOM 527 CD2 TRP A 33 -7.346 -7.281 -1.605 1.00 0.00 C ATOM 528 NE1 TRP A 33 -7.993 -8.609 -3.288 1.00 0.00 N ATOM 529 CE2 TRP A 33 -7.453 -8.617 -2.028 1.00 0.00 C ATOM 530 CE3 TRP A 33 -6.817 -7.016 -0.338 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -7.050 -9.683 -1.230 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -6.418 -8.072 0.452 1.00 0.00 C ATOM 533 CH2 TRP A 33 -6.537 -9.389 0.004 1.00 0.00 C ATOM 0 H TRP A 33 -8.615 -5.040 0.377 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.218 -3.425 -1.863 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.275 -4.623 -3.634 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -6.954 -4.542 -2.486 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.651 -7.000 -4.606 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.188 -9.434 -3.856 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.723 -6.000 0.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.139 -10.704 -1.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.007 -7.878 1.432 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.216 -10.195 0.647 1.00 0.00 H new ATOM 544 N GLN A 34 -10.041 -6.328 -0.626 1.00 0.00 N ATOM 545 CA GLN A 34 -11.122 -7.281 -0.414 1.00 0.00 C ATOM 546 C GLN A 34 -12.053 -6.806 0.698 1.00 0.00 C ATOM 547 O GLN A 34 -11.632 -6.625 1.840 1.00 0.00 O ATOM 548 CB GLN A 34 -10.544 -8.659 -0.064 1.00 0.00 C ATOM 549 CG GLN A 34 -11.136 -9.792 -0.885 1.00 0.00 C ATOM 550 CD GLN A 34 -11.022 -11.135 -0.192 1.00 0.00 C ATOM 551 OE1 GLN A 34 -11.561 -11.333 0.896 1.00 0.00 O ATOM 552 NE2 GLN A 34 -10.319 -12.068 -0.823 1.00 0.00 N ATOM 0 H GLN A 34 -9.217 -6.499 -0.050 1.00 0.00 H new ATOM 0 HA GLN A 34 -11.700 -7.358 -1.335 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.464 -8.639 -0.212 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.717 -8.859 0.994 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -12.186 -9.579 -1.087 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -10.629 -9.840 -1.849 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -9.889 -11.860 -1.724 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -10.209 -12.993 -0.407 1.00 0.00 H new