USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 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 169:sc= -0.99 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= -1.13 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0213 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -1.19 K(o=-1.2,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 82 N LEU A 7 2.165 7.918 -5.489 1.00 0.00 N ATOM 83 CA LEU A 7 1.923 7.439 -4.129 1.00 0.00 C ATOM 84 C LEU A 7 3.233 7.272 -3.366 1.00 0.00 C ATOM 85 O LEU A 7 4.118 6.532 -3.797 1.00 0.00 O ATOM 86 CB LEU A 7 1.169 6.102 -4.141 1.00 0.00 C ATOM 87 CG LEU A 7 1.281 5.284 -5.434 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.418 3.797 -5.124 1.00 0.00 C ATOM 89 CD2 LEU A 7 0.073 5.531 -6.324 1.00 0.00 C ATOM 0 HA LEU A 7 1.311 8.188 -3.627 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.535 5.492 -3.315 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.114 6.299 -3.948 1.00 0.00 H new ATOM 0 HG LEU A 7 2.177 5.606 -5.965 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.496 3.237 -6.056 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.313 3.631 -4.525 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.543 3.459 -4.569 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.168 4.943 -7.237 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.834 5.237 -5.796 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.018 6.590 -6.578 1.00 0.00 H new ATOM 101 N PRO A 8 3.375 7.943 -2.209 1.00 0.00 N ATOM 102 CA PRO A 8 4.585 7.835 -1.391 1.00 0.00 C ATOM 103 C PRO A 8 4.886 6.380 -1.046 1.00 0.00 C ATOM 104 O PRO A 8 4.201 5.476 -1.524 1.00 0.00 O ATOM 105 CB PRO A 8 4.242 8.631 -0.128 1.00 0.00 C ATOM 106 CG PRO A 8 3.152 9.560 -0.541 1.00 0.00 C ATOM 107 CD PRO A 8 2.371 8.834 -1.600 1.00 0.00 C ATOM 0 HA PRO A 8 5.472 8.210 -1.903 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.915 7.973 0.677 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.109 9.179 0.241 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.516 9.817 0.306 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.560 10.494 -0.928 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.540 8.272 -1.173 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.948 9.523 -2.331 1.00 0.00 H new ATOM 115 N PRO A 9 5.908 6.124 -0.217 1.00 0.00 N ATOM 116 CA PRO A 9 6.268 4.762 0.167 1.00 0.00 C ATOM 117 C PRO A 9 5.365 4.211 1.267 1.00 0.00 C ATOM 118 O PRO A 9 5.833 3.764 2.313 1.00 0.00 O ATOM 119 CB PRO A 9 7.701 4.913 0.668 1.00 0.00 C ATOM 120 CG PRO A 9 7.765 6.301 1.213 1.00 0.00 C ATOM 121 CD PRO A 9 6.791 7.128 0.407 1.00 0.00 C ATOM 0 HA PRO A 9 6.162 4.058 -0.658 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.932 4.175 1.436 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.420 4.770 -0.139 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.502 6.314 2.271 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.775 6.703 1.131 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.230 7.815 1.040 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.303 7.731 -0.343 1.00 0.00 H new ATOM 129 N GLY A 10 4.063 4.242 1.009 1.00 0.00 N ATOM 130 CA GLY A 10 3.090 3.741 1.961 1.00 0.00 C ATOM 131 C GLY A 10 1.882 3.166 1.254 1.00 0.00 C ATOM 132 O GLY A 10 1.580 1.980 1.384 1.00 0.00 O ATOM 0 H GLY A 10 3.660 4.610 0.147 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.549 2.974 2.585 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.777 4.547 2.624 1.00 0.00 H new ATOM 136 N TRP A 11 1.208 4.010 0.482 1.00 0.00 N ATOM 137 CA TRP A 11 0.045 3.589 -0.282 1.00 0.00 C ATOM 138 C TRP A 11 0.502 2.885 -1.552 1.00 0.00 C ATOM 139 O TRP A 11 0.886 3.533 -2.522 1.00 0.00 O ATOM 140 CB TRP A 11 -0.813 4.800 -0.642 1.00 0.00 C ATOM 141 CG TRP A 11 -2.160 4.447 -1.190 1.00 0.00 C ATOM 142 CD1 TRP A 11 -3.311 4.256 -0.483 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.494 4.250 -2.564 1.00 0.00 C ATOM 144 NE1 TRP A 11 -4.343 3.949 -1.338 1.00 0.00 N ATOM 145 CE2 TRP A 11 -3.865 3.940 -2.622 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.764 4.306 -3.753 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.518 3.688 -3.826 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -2.412 4.056 -4.944 1.00 0.00 C ATOM 149 CH2 TRP A 11 -3.776 3.751 -4.974 1.00 0.00 C ATOM 0 H TRP A 11 1.450 4.994 0.370 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.551 2.903 0.320 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.944 5.418 0.247 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.280 5.405 -1.375 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.399 4.334 0.591 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.306 3.759 -1.062 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.710 4.541 -3.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.571 3.452 -3.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.857 4.096 -5.869 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.254 3.561 -5.923 1.00 0.00 H new ATOM 160 N GLU A 12 0.484 1.564 -1.529 1.00 0.00 N ATOM 161 CA GLU A 12 0.926 0.777 -2.677 1.00 0.00 C ATOM 162 C GLU A 12 -0.210 -0.051 -3.268 1.00 0.00 C ATOM 163 O GLU A 12 -0.490 -1.151 -2.806 1.00 0.00 O ATOM 164 CB GLU A 12 2.074 -0.140 -2.257 1.00 0.00 C ATOM 165 CG GLU A 12 2.720 -0.878 -3.415 1.00 0.00 C ATOM 166 CD GLU A 12 4.203 -1.114 -3.203 1.00 0.00 C ATOM 167 OE1 GLU A 12 4.560 -1.824 -2.240 1.00 0.00 O ATOM 168 OE2 GLU A 12 5.007 -0.589 -4.002 1.00 0.00 O ATOM 0 H GLU A 12 0.170 1.011 -0.732 1.00 0.00 H new ATOM 0 HA GLU A 12 1.265 1.469 -3.448 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.833 0.453 -1.747 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.701 -0.868 -1.537 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.220 -1.836 -3.554 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.574 -0.306 -4.332 1.00 0.00 H new ATOM 175 N ARG A 13 -0.855 0.481 -4.301 1.00 0.00 N ATOM 176 CA ARG A 13 -1.956 -0.220 -4.956 1.00 0.00 C ATOM 177 C ARG A 13 -1.619 -0.531 -6.410 1.00 0.00 C ATOM 178 O ARG A 13 -1.475 0.374 -7.231 1.00 0.00 O ATOM 179 CB ARG A 13 -3.236 0.612 -4.893 1.00 0.00 C ATOM 180 CG ARG A 13 -4.452 -0.098 -5.466 1.00 0.00 C ATOM 181 CD ARG A 13 -5.054 0.672 -6.631 1.00 0.00 C ATOM 182 NE ARG A 13 -6.415 0.232 -6.933 1.00 0.00 N ATOM 183 CZ ARG A 13 -7.487 0.610 -6.243 1.00 0.00 C ATOM 184 NH1 ARG A 13 -7.363 1.433 -5.210 1.00 0.00 N ATOM 185 NH2 ARG A 13 -8.689 0.164 -6.585 1.00 0.00 N ATOM 0 H ARG A 13 -0.636 1.393 -4.703 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.113 -1.159 -4.425 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.436 0.877 -3.855 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.081 1.544 -5.436 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.168 -1.097 -5.798 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.202 -0.223 -4.685 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.061 1.737 -6.397 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.427 0.543 -7.513 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.550 -0.403 -7.720 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.442 1.779 -4.941 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.189 1.720 -4.684 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.791 -0.469 -7.378 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.511 0.455 -6.055 1.00 0.00 H new ATOM 199 N ARG A 14 -1.498 -1.818 -6.725 1.00 0.00 N ATOM 200 CA ARG A 14 -1.183 -2.243 -8.083 1.00 0.00 C ATOM 201 C ARG A 14 -1.822 -3.595 -8.388 1.00 0.00 C ATOM 202 O ARG A 14 -2.578 -4.131 -7.577 1.00 0.00 O ATOM 203 CB ARG A 14 0.333 -2.327 -8.289 1.00 0.00 C ATOM 204 CG ARG A 14 1.144 -1.469 -7.324 1.00 0.00 C ATOM 205 CD ARG A 14 1.217 -2.079 -5.930 1.00 0.00 C ATOM 206 NE ARG A 14 1.046 -3.534 -5.937 1.00 0.00 N ATOM 207 CZ ARG A 14 1.924 -4.394 -5.417 1.00 0.00 C ATOM 208 NH1 ARG A 14 3.045 -3.961 -4.850 1.00 0.00 N ATOM 209 NH2 ARG A 14 1.678 -5.696 -5.465 1.00 0.00 N ATOM 0 H ARG A 14 -1.613 -2.582 -6.059 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.589 -1.499 -8.768 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.645 -3.366 -8.184 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.567 -2.025 -9.310 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.153 -1.341 -7.715 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.698 -0.476 -7.261 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.179 -1.833 -5.481 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.448 -1.630 -5.301 1.00 0.00 H new ATOM 0 HE ARG A 14 0.202 -3.914 -6.367 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.242 -2.961 -4.809 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.708 -4.628 -4.456 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.820 -6.037 -5.898 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.347 -6.356 -5.069 1.00 0.00 H new ATOM 223 N VAL A 15 -1.514 -4.139 -9.560 1.00 0.00 N ATOM 224 CA VAL A 15 -2.060 -5.427 -9.970 1.00 0.00 C ATOM 225 C VAL A 15 -1.023 -6.538 -9.825 1.00 0.00 C ATOM 226 O VAL A 15 0.134 -6.374 -10.210 1.00 0.00 O ATOM 227 CB VAL A 15 -2.557 -5.387 -11.429 1.00 0.00 C ATOM 228 CG1 VAL A 15 -1.406 -5.115 -12.384 1.00 0.00 C ATOM 229 CG2 VAL A 15 -3.266 -6.685 -11.790 1.00 0.00 C ATOM 0 H VAL A 15 -0.890 -3.709 -10.242 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.904 -5.637 -9.312 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.273 -4.571 -11.523 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.780 -5.091 -13.407 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.951 -4.155 -12.142 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.660 -5.904 -12.289 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.609 -6.637 -12.823 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.576 -7.521 -11.675 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.122 -6.828 -11.130 1.00 0.00 H new ATOM 239 N ASP A 16 -1.448 -7.669 -9.269 1.00 0.00 N ATOM 240 CA ASP A 16 -0.559 -8.806 -9.076 1.00 0.00 C ATOM 241 C ASP A 16 -0.353 -9.560 -10.386 1.00 0.00 C ATOM 242 O ASP A 16 -1.279 -10.187 -10.903 1.00 0.00 O ATOM 243 CB ASP A 16 -1.127 -9.751 -8.015 1.00 0.00 C ATOM 244 CG ASP A 16 -2.471 -10.330 -8.415 1.00 0.00 C ATOM 245 OD1 ASP A 16 -3.419 -9.543 -8.619 1.00 0.00 O ATOM 246 OD2 ASP A 16 -2.572 -11.569 -8.527 1.00 0.00 O ATOM 0 H ASP A 16 -2.403 -7.821 -8.945 1.00 0.00 H new ATOM 0 HA ASP A 16 0.406 -8.429 -8.737 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.422 -10.564 -7.841 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.232 -9.213 -7.073 1.00 0.00 H new ATOM 289 N ARG A 20 -6.059 -8.926 -10.703 1.00 0.00 N ATOM 290 CA ARG A 20 -6.785 -7.864 -10.015 1.00 0.00 C ATOM 291 C ARG A 20 -5.821 -6.849 -9.408 1.00 0.00 C ATOM 292 O ARG A 20 -4.619 -7.094 -9.319 1.00 0.00 O ATOM 293 CB ARG A 20 -7.680 -8.456 -8.923 1.00 0.00 C ATOM 294 CG ARG A 20 -9.157 -8.455 -9.281 1.00 0.00 C ATOM 295 CD ARG A 20 -9.663 -7.048 -9.550 1.00 0.00 C ATOM 296 NE ARG A 20 -11.106 -6.937 -9.350 1.00 0.00 N ATOM 297 CZ ARG A 20 -11.684 -6.836 -8.155 1.00 0.00 C ATOM 298 NH1 ARG A 20 -10.945 -6.832 -7.052 1.00 0.00 N ATOM 299 NH2 ARG A 20 -13.002 -6.738 -8.061 1.00 0.00 N ATOM 0 HA ARG A 20 -7.408 -7.350 -10.747 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.364 -9.480 -8.721 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.537 -7.891 -8.002 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.319 -9.076 -10.162 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.730 -8.900 -8.467 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.151 -6.347 -8.891 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.416 -6.763 -10.573 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.706 -6.937 -10.175 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.930 -6.906 -7.118 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.392 -6.754 -6.139 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.575 -6.740 -8.905 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.444 -6.661 -7.145 1.00 0.00 H new ATOM 313 N ILE A 21 -6.359 -5.706 -8.993 1.00 0.00 N ATOM 314 CA ILE A 21 -5.549 -4.652 -8.394 1.00 0.00 C ATOM 315 C ILE A 21 -6.002 -4.360 -6.968 1.00 0.00 C ATOM 316 O ILE A 21 -7.141 -3.953 -6.739 1.00 0.00 O ATOM 317 CB ILE A 21 -5.624 -3.347 -9.213 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.448 -3.639 -10.706 1.00 0.00 C ATOM 319 CG2 ILE A 21 -4.572 -2.360 -8.731 1.00 0.00 C ATOM 320 CD1 ILE A 21 -6.599 -3.147 -11.556 1.00 0.00 C ATOM 0 H ILE A 21 -7.353 -5.487 -9.061 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.520 -5.011 -8.387 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.608 -2.901 -9.067 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.525 -3.174 -11.053 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.336 -4.714 -10.847 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.637 -1.444 -9.318 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.743 -2.130 -7.679 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.581 -2.798 -8.850 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.408 -3.387 -12.602 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.521 -3.631 -11.235 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.698 -2.067 -11.444 1.00 0.00 H new ATOM 332 N TYR A 22 -5.102 -4.562 -6.009 1.00 0.00 N ATOM 333 CA TYR A 22 -5.414 -4.313 -4.609 1.00 0.00 C ATOM 334 C TYR A 22 -4.547 -3.187 -4.061 1.00 0.00 C ATOM 335 O TYR A 22 -3.523 -2.837 -4.649 1.00 0.00 O ATOM 336 CB TYR A 22 -5.223 -5.586 -3.779 1.00 0.00 C ATOM 337 CG TYR A 22 -3.973 -6.370 -4.126 1.00 0.00 C ATOM 338 CD1 TYR A 22 -2.728 -5.752 -4.210 1.00 0.00 C ATOM 339 CD2 TYR A 22 -4.041 -7.738 -4.365 1.00 0.00 C ATOM 340 CE1 TYR A 22 -1.593 -6.475 -4.524 1.00 0.00 C ATOM 341 CE2 TYR A 22 -2.909 -8.465 -4.678 1.00 0.00 C ATOM 342 CZ TYR A 22 -1.688 -7.830 -4.757 1.00 0.00 C ATOM 343 OH TYR A 22 -0.559 -8.551 -5.068 1.00 0.00 O ATOM 0 H TYR A 22 -4.153 -4.897 -6.178 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.459 -4.011 -4.540 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.189 -5.317 -2.723 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.092 -6.230 -3.916 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.648 -4.691 -4.027 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.995 -8.241 -4.305 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.635 -5.980 -4.587 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.980 -9.527 -4.860 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.762 -9.509 -5.029 1.00 0.00 H new ATOM 353 N TYR A 23 -4.963 -2.620 -2.938 1.00 0.00 N ATOM 354 CA TYR A 23 -4.222 -1.531 -2.316 1.00 0.00 C ATOM 355 C TYR A 23 -3.437 -2.045 -1.112 1.00 0.00 C ATOM 356 O TYR A 23 -3.953 -2.106 0.003 1.00 0.00 O ATOM 357 CB TYR A 23 -5.190 -0.403 -1.924 1.00 0.00 C ATOM 358 CG TYR A 23 -4.773 0.424 -0.723 1.00 0.00 C ATOM 359 CD1 TYR A 23 -3.440 0.736 -0.485 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.725 0.892 0.170 1.00 0.00 C ATOM 361 CE1 TYR A 23 -3.069 1.490 0.611 1.00 0.00 C ATOM 362 CE2 TYR A 23 -5.363 1.648 1.270 1.00 0.00 C ATOM 363 CZ TYR A 23 -4.034 1.944 1.485 1.00 0.00 C ATOM 364 OH TYR A 23 -3.668 2.695 2.577 1.00 0.00 O ATOM 0 H TYR A 23 -5.809 -2.895 -2.439 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.502 -1.127 -3.027 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.310 0.263 -2.778 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.168 -0.840 -1.721 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.682 0.383 -1.168 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.767 0.662 0.004 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.028 1.723 0.783 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.117 2.004 1.956 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.467 2.936 3.091 1.00 0.00 H new ATOM 374 N VAL A 24 -2.185 -2.414 -1.357 1.00 0.00 N ATOM 375 CA VAL A 24 -1.314 -2.924 -0.312 1.00 0.00 C ATOM 376 C VAL A 24 -0.460 -1.814 0.289 1.00 0.00 C ATOM 377 O VAL A 24 -0.147 -0.826 -0.376 1.00 0.00 O ATOM 378 CB VAL A 24 -0.406 -4.055 -0.841 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.380 -3.591 -2.056 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.530 -4.555 0.250 1.00 0.00 C ATOM 0 H VAL A 24 -1.750 -2.368 -2.279 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.957 -3.330 0.469 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.043 -4.886 -1.145 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.013 -4.404 -2.412 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.311 -3.297 -2.846 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.003 -2.739 -1.783 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.159 -5.351 -0.147 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.158 -3.734 0.595 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.056 -4.938 1.085 1.00 0.00 H new ATOM 390 N ASP A 25 -0.093 -1.983 1.554 1.00 0.00 N ATOM 391 CA ASP A 25 0.720 -0.997 2.255 1.00 0.00 C ATOM 392 C ASP A 25 2.192 -1.390 2.227 1.00 0.00 C ATOM 393 O ASP A 25 2.547 -2.477 1.772 1.00 0.00 O ATOM 394 CB ASP A 25 0.242 -0.852 3.701 1.00 0.00 C ATOM 395 CG ASP A 25 0.327 0.579 4.197 1.00 0.00 C ATOM 396 OD1 ASP A 25 -0.344 1.452 3.608 1.00 0.00 O ATOM 397 OD2 ASP A 25 1.063 0.825 5.175 1.00 0.00 O ATOM 0 H ASP A 25 -0.346 -2.796 2.116 1.00 0.00 H new ATOM 0 HA ASP A 25 0.611 -0.039 1.746 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -0.788 -1.199 3.777 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.843 -1.493 4.346 1.00 0.00 H new ATOM 402 N HIS A 26 3.048 -0.497 2.714 1.00 0.00 N ATOM 403 CA HIS A 26 4.483 -0.750 2.738 1.00 0.00 C ATOM 404 C HIS A 26 4.998 -0.872 4.171 1.00 0.00 C ATOM 405 O HIS A 26 5.979 -1.567 4.430 1.00 0.00 O ATOM 406 CB HIS A 26 5.228 0.371 2.008 1.00 0.00 C ATOM 407 CG HIS A 26 6.321 -0.123 1.110 1.00 0.00 C ATOM 408 ND1 HIS A 26 7.556 -0.519 1.576 1.00 0.00 N ATOM 409 CD2 HIS A 26 6.358 -0.285 -0.233 1.00 0.00 C ATOM 410 CE1 HIS A 26 8.306 -0.902 0.558 1.00 0.00 C ATOM 411 NE2 HIS A 26 7.602 -0.770 -0.551 1.00 0.00 N ATOM 0 H HIS A 26 2.772 0.407 3.097 1.00 0.00 H new ATOM 0 HA HIS A 26 4.667 -1.696 2.229 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.515 0.945 1.417 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.654 1.053 2.744 1.00 0.00 H new ATOM 0 HD2 HIS A 26 5.557 -0.072 -0.926 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.322 -1.262 0.622 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.929 -0.992 -1.491 1.00 0.00 H new ATOM 420 N PHE A 27 4.332 -0.190 5.097 1.00 0.00 N ATOM 421 CA PHE A 27 4.728 -0.223 6.501 1.00 0.00 C ATOM 422 C PHE A 27 3.993 -1.328 7.253 1.00 0.00 C ATOM 423 O PHE A 27 4.516 -1.889 8.217 1.00 0.00 O ATOM 424 CB PHE A 27 4.454 1.131 7.160 1.00 0.00 C ATOM 425 CG PHE A 27 5.698 1.926 7.440 1.00 0.00 C ATOM 426 CD1 PHE A 27 6.555 2.282 6.413 1.00 0.00 C ATOM 427 CD2 PHE A 27 6.011 2.312 8.734 1.00 0.00 C ATOM 428 CE1 PHE A 27 7.701 3.011 6.667 1.00 0.00 C ATOM 429 CE2 PHE A 27 7.155 3.042 8.995 1.00 0.00 C ATOM 430 CZ PHE A 27 8.001 3.392 7.961 1.00 0.00 C ATOM 0 H PHE A 27 3.517 0.391 4.901 1.00 0.00 H new ATOM 0 HA PHE A 27 5.797 -0.433 6.545 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.798 1.714 6.514 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.918 0.969 8.095 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.325 1.986 5.400 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.354 2.039 9.547 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.361 3.282 5.856 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.387 3.339 10.007 1.00 0.00 H new ATOM 0 HZ PHE A 27 8.895 3.962 8.163 1.00 0.00 H new ATOM 440 N THR A 28 2.778 -1.636 6.810 1.00 0.00 N ATOM 441 CA THR A 28 1.974 -2.673 7.446 1.00 0.00 C ATOM 442 C THR A 28 2.133 -4.012 6.729 1.00 0.00 C ATOM 443 O THR A 28 2.003 -5.069 7.343 1.00 0.00 O ATOM 444 CB THR A 28 0.499 -2.265 7.462 1.00 0.00 C ATOM 445 OG1 THR A 28 -0.069 -2.393 6.171 1.00 0.00 O ATOM 446 CG2 THR A 28 0.278 -0.841 7.923 1.00 0.00 C ATOM 0 H THR A 28 2.329 -1.183 6.014 1.00 0.00 H new ATOM 0 HA THR A 28 2.327 -2.789 8.471 1.00 0.00 H new ATOM 0 HB THR A 28 0.019 -2.938 8.173 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.012 -2.130 6.201 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.788 -0.616 7.911 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.662 -0.723 8.936 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.801 -0.157 7.254 1.00 0.00 H new ATOM 454 N ARG A 29 2.410 -3.951 5.425 1.00 0.00 N ATOM 455 CA ARG A 29 2.589 -5.148 4.598 1.00 0.00 C ATOM 456 C ARG A 29 1.247 -5.757 4.184 1.00 0.00 C ATOM 457 O ARG A 29 1.155 -6.410 3.144 1.00 0.00 O ATOM 458 CB ARG A 29 3.446 -6.199 5.316 1.00 0.00 C ATOM 459 CG ARG A 29 4.836 -5.701 5.680 1.00 0.00 C ATOM 460 CD ARG A 29 5.032 -5.627 7.186 1.00 0.00 C ATOM 461 NE ARG A 29 6.283 -4.959 7.542 1.00 0.00 N ATOM 462 CZ ARG A 29 6.537 -4.453 8.746 1.00 0.00 C ATOM 463 NH1 ARG A 29 5.632 -4.537 9.714 1.00 0.00 N ATOM 464 NH2 ARG A 29 7.698 -3.860 8.985 1.00 0.00 N ATOM 0 H ARG A 29 2.516 -3.075 4.913 1.00 0.00 H new ATOM 0 HA ARG A 29 3.111 -4.832 3.695 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.933 -6.516 6.224 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.539 -7.078 4.678 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.585 -6.365 5.248 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.995 -4.715 5.244 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.195 -5.093 7.635 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.027 -6.634 7.602 1.00 0.00 H new ATOM 0 HE ARG A 29 7.004 -4.876 6.825 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.736 -4.991 9.537 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.833 -4.147 10.635 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.397 -3.791 8.246 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.892 -3.472 9.908 1.00 0.00 H new ATOM 478 N THR A 30 0.210 -5.535 4.986 1.00 0.00 N ATOM 479 CA THR A 30 -1.114 -6.061 4.675 1.00 0.00 C ATOM 480 C THR A 30 -1.699 -5.334 3.474 1.00 0.00 C ATOM 481 O THR A 30 -1.173 -4.304 3.049 1.00 0.00 O ATOM 482 CB THR A 30 -2.049 -5.899 5.873 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.420 -6.339 7.064 1.00 0.00 O ATOM 484 CG2 THR A 30 -3.348 -6.668 5.726 1.00 0.00 C ATOM 0 H THR A 30 0.260 -4.997 5.851 1.00 0.00 H new ATOM 0 HA THR A 30 -1.015 -7.121 4.442 1.00 0.00 H new ATOM 0 HB THR A 30 -2.279 -4.834 5.919 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.034 -6.226 7.819 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.966 -6.510 6.610 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.881 -6.316 4.843 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.131 -7.731 5.619 1.00 0.00 H new ATOM 492 N THR A 31 -2.785 -5.864 2.926 1.00 0.00 N ATOM 493 CA THR A 31 -3.418 -5.241 1.774 1.00 0.00 C ATOM 494 C THR A 31 -4.880 -4.946 2.020 1.00 0.00 C ATOM 495 O THR A 31 -5.517 -5.534 2.894 1.00 0.00 O ATOM 496 CB THR A 31 -3.314 -6.128 0.539 1.00 0.00 C ATOM 497 OG1 THR A 31 -2.003 -6.646 0.391 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.678 -5.402 -0.741 1.00 0.00 C ATOM 0 H THR A 31 -3.241 -6.714 3.257 1.00 0.00 H new ATOM 0 HA THR A 31 -2.885 -4.305 1.608 1.00 0.00 H new ATOM 0 HB THR A 31 -4.029 -6.935 0.700 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.963 -7.213 -0.407 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.585 -6.085 -1.586 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.705 -5.043 -0.676 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.006 -4.556 -0.883 1.00 0.00 H new ATOM 506 N THR A 32 -5.409 -4.051 1.204 1.00 0.00 N ATOM 507 CA THR A 32 -6.801 -3.685 1.278 1.00 0.00 C ATOM 508 C THR A 32 -7.375 -3.575 -0.129 1.00 0.00 C ATOM 509 O THR A 32 -6.837 -2.874 -0.986 1.00 0.00 O ATOM 510 CB THR A 32 -6.983 -2.377 2.047 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.737 -2.588 3.228 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.679 -1.305 1.243 1.00 0.00 C ATOM 0 H THR A 32 -4.884 -3.564 0.478 1.00 0.00 H new ATOM 0 HA THR A 32 -7.342 -4.461 1.821 1.00 0.00 H new ATOM 0 HB THR A 32 -5.974 -2.037 2.280 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.840 -1.739 3.706 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.777 -0.403 1.847 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.095 -1.083 0.350 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.669 -1.655 0.951 1.00 0.00 H new ATOM 520 N TRP A 33 -8.451 -4.297 -0.354 1.00 0.00 N ATOM 521 CA TRP A 33 -9.108 -4.335 -1.643 1.00 0.00 C ATOM 522 C TRP A 33 -10.358 -5.205 -1.557 1.00 0.00 C ATOM 523 O TRP A 33 -11.342 -4.985 -2.262 1.00 0.00 O ATOM 524 CB TRP A 33 -8.142 -4.912 -2.671 1.00 0.00 C ATOM 525 CG TRP A 33 -8.070 -6.409 -2.633 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.455 -7.280 -3.611 1.00 0.00 C ATOM 527 CD2 TRP A 33 -7.592 -7.208 -1.549 1.00 0.00 C ATOM 528 NE1 TRP A 33 -8.246 -8.573 -3.197 1.00 0.00 N ATOM 529 CE2 TRP A 33 -7.717 -8.554 -1.932 1.00 0.00 C ATOM 530 CE3 TRP A 33 -7.068 -6.913 -0.285 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -7.339 -9.601 -1.097 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -6.696 -7.948 0.539 1.00 0.00 C ATOM 533 CH2 TRP A 33 -6.832 -9.278 0.132 1.00 0.00 C ATOM 0 H TRP A 33 -8.897 -4.878 0.356 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.401 -3.328 -1.940 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.448 -4.594 -3.668 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.147 -4.502 -2.497 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.864 -6.995 -4.569 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.451 -9.411 -3.742 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.958 -5.888 0.038 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.442 -10.630 -1.408 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.292 -7.730 1.517 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.530 -10.069 0.803 1.00 0.00 H new ATOM 544 N GLN A 34 -10.288 -6.204 -0.679 1.00 0.00 N ATOM 545 CA GLN A 34 -11.383 -7.140 -0.472 1.00 0.00 C ATOM 546 C GLN A 34 -12.272 -6.690 0.684 1.00 0.00 C ATOM 547 O GLN A 34 -12.021 -5.659 1.307 1.00 0.00 O ATOM 548 CB GLN A 34 -10.827 -8.544 -0.197 1.00 0.00 C ATOM 549 CG GLN A 34 -11.151 -9.550 -1.290 1.00 0.00 C ATOM 550 CD GLN A 34 -10.467 -10.885 -1.075 1.00 0.00 C ATOM 551 OE1 GLN A 34 -9.613 -11.026 -0.200 1.00 0.00 O ATOM 552 NE2 GLN A 34 -10.841 -11.877 -1.876 1.00 0.00 N ATOM 0 H GLN A 34 -9.472 -6.384 -0.094 1.00 0.00 H new ATOM 0 HA GLN A 34 -11.989 -7.167 -1.377 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.745 -8.481 -0.081 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.228 -8.906 0.750 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -12.230 -9.701 -1.331 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -10.849 -9.142 -2.255 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -11.553 -11.716 -2.588 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -10.416 -12.799 -1.778 1.00 0.00 H new