USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 218 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 29 THR OG1 : rot 98:sc= 1.18 USER MOD Set 1.2: A 31 THR OG1 : rot 2:sc= 1.38 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -59:sc= 0.365 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0209 USER MOD Single : A 22 LYS NZ :NH3+ 157:sc= -0.0588 (180deg=-0.705) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.15 K(o=-1.2,f=-7.6!) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.0371 K(o=-0.037,f=-1.5!) USER MOD Single : A 32 THR OG1 : rot 28:sc= 0.601 USER MOD Single : A 33 SER OG : rot 180:sc=-0.00887 USER MOD Single : A 36 HIS : no HE2:sc= 0.00213 X(o=0.0021,f=-0.073) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 4.979 0.046 -9.860 1.00 0.00 N ATOM 86 CA PRO A 9 6.281 -0.309 -10.432 1.00 0.00 C ATOM 87 C PRO A 9 7.432 -0.026 -9.474 1.00 0.00 C ATOM 88 O PRO A 9 7.370 0.907 -8.672 1.00 0.00 O ATOM 89 CB PRO A 9 6.381 0.587 -11.669 1.00 0.00 C ATOM 90 CG PRO A 9 5.508 1.754 -11.362 1.00 0.00 C ATOM 91 CD PRO A 9 4.383 1.220 -10.520 1.00 0.00 C ATOM 0 HA PRO A 9 6.352 -1.374 -10.653 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.410 0.899 -11.850 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.044 0.065 -12.564 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.062 2.526 -10.828 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.129 2.209 -12.277 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.039 1.957 -9.795 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.521 0.945 -11.128 1.00 0.00 H new ATOM 99 N TYR A 10 8.482 -0.836 -9.561 1.00 0.00 N ATOM 100 CA TYR A 10 9.647 -0.673 -8.700 1.00 0.00 C ATOM 101 C TYR A 10 9.907 0.802 -8.408 1.00 0.00 C ATOM 102 O TYR A 10 9.649 1.667 -9.244 1.00 0.00 O ATOM 103 CB TYR A 10 10.880 -1.301 -9.351 1.00 0.00 C ATOM 104 CG TYR A 10 12.188 -0.772 -8.807 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.593 -1.066 -7.511 1.00 0.00 C ATOM 106 CD2 TYR A 10 13.018 0.024 -9.587 1.00 0.00 C ATOM 107 CE1 TYR A 10 13.787 -0.585 -7.008 1.00 0.00 C ATOM 108 CE2 TYR A 10 14.213 0.508 -9.094 1.00 0.00 C ATOM 109 CZ TYR A 10 14.593 0.202 -7.804 1.00 0.00 C ATOM 110 OH TYR A 10 15.783 0.684 -7.309 1.00 0.00 O ATOM 0 H TYR A 10 8.550 -1.612 -10.219 1.00 0.00 H new ATOM 0 HA TYR A 10 9.444 -1.181 -7.757 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.846 -2.381 -9.207 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.844 -1.122 -10.426 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.964 -1.681 -6.885 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.723 0.268 -10.597 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.087 -0.824 -5.998 1.00 0.00 H new ATOM 0 HE2 TYR A 10 14.847 1.123 -9.715 1.00 0.00 H new ATOM 0 HH TYR A 10 16.230 1.220 -7.997 1.00 0.00 H new ATOM 120 N GLY A 11 10.421 1.081 -7.214 1.00 0.00 N ATOM 121 CA GLY A 11 10.708 2.451 -6.832 1.00 0.00 C ATOM 122 C GLY A 11 9.499 3.156 -6.249 1.00 0.00 C ATOM 123 O GLY A 11 9.636 4.030 -5.392 1.00 0.00 O ATOM 0 H GLY A 11 10.644 0.383 -6.505 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.517 2.459 -6.101 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.060 3.002 -7.704 1.00 0.00 H new ATOM 127 N TRP A 12 8.315 2.778 -6.715 1.00 0.00 N ATOM 128 CA TRP A 12 7.077 3.382 -6.236 1.00 0.00 C ATOM 129 C TRP A 12 6.446 2.533 -5.138 1.00 0.00 C ATOM 130 O TRP A 12 6.715 1.336 -5.036 1.00 0.00 O ATOM 131 CB TRP A 12 6.090 3.560 -7.391 1.00 0.00 C ATOM 132 CG TRP A 12 6.536 4.572 -8.402 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.254 4.334 -9.539 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.294 5.983 -8.366 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.473 5.512 -10.212 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.894 6.538 -9.514 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.628 6.831 -7.477 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.847 7.901 -9.792 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.583 8.184 -7.755 1.00 0.00 C ATOM 140 CH2 TRP A 12 6.188 8.708 -8.905 1.00 0.00 C ATOM 0 H TRP A 12 8.186 2.056 -7.424 1.00 0.00 H new ATOM 0 HA TRP A 12 7.318 4.360 -5.820 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.946 2.600 -7.887 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.122 3.860 -6.990 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.599 3.363 -9.862 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.984 5.607 -11.090 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.157 6.436 -6.589 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.314 8.307 -10.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 5.073 8.849 -7.074 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.133 9.770 -9.095 1.00 0.00 H new ATOM 151 N GLU A 13 5.606 3.159 -4.320 1.00 0.00 N ATOM 152 CA GLU A 13 4.938 2.458 -3.229 1.00 0.00 C ATOM 153 C GLU A 13 3.661 3.184 -2.817 1.00 0.00 C ATOM 154 O GLU A 13 3.682 4.379 -2.524 1.00 0.00 O ATOM 155 CB GLU A 13 5.875 2.329 -2.026 1.00 0.00 C ATOM 156 CG GLU A 13 5.257 1.593 -0.849 1.00 0.00 C ATOM 157 CD GLU A 13 6.172 1.553 0.359 1.00 0.00 C ATOM 158 OE1 GLU A 13 7.395 1.390 0.172 1.00 0.00 O ATOM 159 OE2 GLU A 13 5.663 1.685 1.492 1.00 0.00 O ATOM 0 H GLU A 13 5.372 4.149 -4.392 1.00 0.00 H new ATOM 0 HA GLU A 13 4.672 1.461 -3.581 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.780 1.807 -2.336 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.177 3.325 -1.703 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.320 2.077 -0.574 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.014 0.574 -1.150 1.00 0.00 H new ATOM 166 N GLU A 14 2.551 2.453 -2.799 1.00 0.00 N ATOM 167 CA GLU A 14 1.264 3.028 -2.425 1.00 0.00 C ATOM 168 C GLU A 14 1.151 3.168 -0.910 1.00 0.00 C ATOM 169 O GLU A 14 1.104 2.175 -0.185 1.00 0.00 O ATOM 170 CB GLU A 14 0.120 2.161 -2.955 1.00 0.00 C ATOM 171 CG GLU A 14 -0.339 2.546 -4.351 1.00 0.00 C ATOM 172 CD GLU A 14 -1.763 2.111 -4.638 1.00 0.00 C ATOM 173 OE1 GLU A 14 -2.640 2.346 -3.780 1.00 0.00 O ATOM 174 OE2 GLU A 14 -2.000 1.537 -5.721 1.00 0.00 O ATOM 0 H GLU A 14 2.517 1.462 -3.039 1.00 0.00 H new ATOM 0 HA GLU A 14 1.195 4.020 -2.871 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.438 1.118 -2.961 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.726 2.232 -2.271 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.263 3.627 -4.469 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.329 2.097 -5.086 1.00 0.00 H new ATOM 181 N ALA A 15 1.109 4.410 -0.438 1.00 0.00 N ATOM 182 CA ALA A 15 1.000 4.682 0.990 1.00 0.00 C ATOM 183 C ALA A 15 -0.188 5.591 1.287 1.00 0.00 C ATOM 184 O ALA A 15 -0.419 6.575 0.585 1.00 0.00 O ATOM 185 CB ALA A 15 2.287 5.305 1.508 1.00 0.00 C ATOM 0 H ALA A 15 1.149 5.244 -1.024 1.00 0.00 H new ATOM 0 HA ALA A 15 0.836 3.735 1.504 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.191 5.503 2.576 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.117 4.619 1.339 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.476 6.240 0.981 1.00 0.00 H new ATOM 191 N TYR A 16 -0.937 5.254 2.331 1.00 0.00 N ATOM 192 CA TYR A 16 -2.104 6.039 2.719 1.00 0.00 C ATOM 193 C TYR A 16 -1.818 6.855 3.976 1.00 0.00 C ATOM 194 O TYR A 16 -0.886 6.559 4.725 1.00 0.00 O ATOM 195 CB TYR A 16 -3.306 5.123 2.954 1.00 0.00 C ATOM 196 CG TYR A 16 -3.677 4.290 1.748 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.808 3.328 1.249 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.899 4.464 1.109 1.00 0.00 C ATOM 199 CE1 TYR A 16 -3.143 2.565 0.148 1.00 0.00 C ATOM 200 CE2 TYR A 16 -5.243 3.704 0.008 1.00 0.00 C ATOM 201 CZ TYR A 16 -4.362 2.757 -0.470 1.00 0.00 C ATOM 202 OH TYR A 16 -4.700 1.998 -1.566 1.00 0.00 O ATOM 0 H TYR A 16 -0.758 4.443 2.924 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.334 6.727 1.906 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.088 4.459 3.791 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.164 5.730 3.244 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.854 3.174 1.731 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.591 5.206 1.479 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.455 1.822 -0.227 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.197 3.851 -0.476 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.037 2.134 -2.275 1.00 0.00 H new ATOM 212 N THR A 17 -2.627 7.886 4.201 1.00 0.00 N ATOM 213 CA THR A 17 -2.462 8.746 5.366 1.00 0.00 C ATOM 214 C THR A 17 -3.447 8.373 6.469 1.00 0.00 C ATOM 215 O THR A 17 -4.426 7.667 6.227 1.00 0.00 O ATOM 216 CB THR A 17 -2.657 10.230 5.001 1.00 0.00 C ATOM 217 OG1 THR A 17 -3.995 10.450 4.542 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.670 10.656 3.925 1.00 0.00 C ATOM 0 H THR A 17 -3.403 8.145 3.592 1.00 0.00 H new ATOM 0 HA THR A 17 -1.444 8.598 5.726 1.00 0.00 H new ATOM 0 HB THR A 17 -2.477 10.828 5.894 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.111 11.396 4.314 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.826 11.707 3.683 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.652 10.515 4.288 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.823 10.052 3.031 1.00 0.00 H new ATOM 226 N ALA A 18 -3.181 8.851 7.680 1.00 0.00 N ATOM 227 CA ALA A 18 -4.045 8.569 8.819 1.00 0.00 C ATOM 228 C ALA A 18 -5.504 8.869 8.489 1.00 0.00 C ATOM 229 O ALA A 18 -6.414 8.241 9.030 1.00 0.00 O ATOM 230 CB ALA A 18 -3.601 9.375 10.031 1.00 0.00 C ATOM 0 H ALA A 18 -2.374 9.435 7.897 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.962 7.507 9.052 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.255 9.154 10.874 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.576 9.110 10.288 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.654 10.439 9.800 1.00 0.00 H new ATOM 236 N ASP A 19 -5.718 9.831 7.598 1.00 0.00 N ATOM 237 CA ASP A 19 -7.067 10.214 7.196 1.00 0.00 C ATOM 238 C ASP A 19 -7.672 9.169 6.264 1.00 0.00 C ATOM 239 O ASP A 19 -8.889 8.994 6.218 1.00 0.00 O ATOM 240 CB ASP A 19 -7.048 11.579 6.508 1.00 0.00 C ATOM 241 CG ASP A 19 -8.433 12.182 6.380 1.00 0.00 C ATOM 242 OD1 ASP A 19 -8.921 12.763 7.372 1.00 0.00 O ATOM 243 OD2 ASP A 19 -9.031 12.072 5.289 1.00 0.00 O ATOM 0 H ASP A 19 -4.975 10.360 7.141 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.684 10.276 8.092 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.410 12.259 7.073 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.606 11.477 5.517 1.00 0.00 H new ATOM 248 N GLY A 20 -6.814 8.476 5.521 1.00 0.00 N ATOM 249 CA GLY A 20 -7.283 7.458 4.600 1.00 0.00 C ATOM 250 C GLY A 20 -6.855 7.727 3.171 1.00 0.00 C ATOM 251 O GLY A 20 -6.833 6.818 2.341 1.00 0.00 O ATOM 0 H GLY A 20 -5.802 8.602 5.541 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.902 6.486 4.913 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.371 7.404 4.646 1.00 0.00 H new ATOM 255 N ILE A 21 -6.514 8.979 2.883 1.00 0.00 N ATOM 256 CA ILE A 21 -6.086 9.365 1.545 1.00 0.00 C ATOM 257 C ILE A 21 -4.954 8.470 1.050 1.00 0.00 C ATOM 258 O ILE A 21 -4.226 7.875 1.845 1.00 0.00 O ATOM 259 CB ILE A 21 -5.619 10.832 1.504 1.00 0.00 C ATOM 260 CG1 ILE A 21 -6.762 11.765 1.909 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.105 11.186 0.117 1.00 0.00 C ATOM 262 CD1 ILE A 21 -6.293 13.118 2.397 1.00 0.00 C ATOM 0 H ILE A 21 -6.526 9.743 3.559 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.951 9.249 0.892 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.803 10.958 2.215 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.425 11.905 1.056 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.349 11.288 2.694 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.779 12.226 0.104 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.265 10.539 -0.136 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.902 11.047 -0.613 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -7.156 13.727 2.667 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -5.653 12.988 3.270 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.731 13.615 1.606 1.00 0.00 H new ATOM 274 N LYS A 22 -4.811 8.380 -0.267 1.00 0.00 N ATOM 275 CA LYS A 22 -3.767 7.560 -0.870 1.00 0.00 C ATOM 276 C LYS A 22 -2.870 8.399 -1.774 1.00 0.00 C ATOM 277 O LYS A 22 -3.355 9.170 -2.602 1.00 0.00 O ATOM 278 CB LYS A 22 -4.388 6.414 -1.672 1.00 0.00 C ATOM 279 CG LYS A 22 -3.364 5.482 -2.295 1.00 0.00 C ATOM 280 CD LYS A 22 -2.929 5.969 -3.667 1.00 0.00 C ATOM 281 CE LYS A 22 -3.812 5.399 -4.767 1.00 0.00 C ATOM 282 NZ LYS A 22 -4.983 6.275 -5.047 1.00 0.00 N ATOM 0 H LYS A 22 -5.406 8.865 -0.939 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.158 7.145 -0.067 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.042 5.837 -1.018 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.014 6.831 -2.461 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.494 5.407 -1.642 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.786 4.481 -2.380 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.967 7.058 -3.696 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.893 5.681 -3.845 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.225 5.276 -5.677 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.161 4.408 -4.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.331 6.092 -6.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.739 6.074 -4.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.698 7.272 -4.966 1.00 0.00 H new ATOM 296 N TYR A 23 -1.561 8.242 -1.612 1.00 0.00 N ATOM 297 CA TYR A 23 -0.597 8.987 -2.413 1.00 0.00 C ATOM 298 C TYR A 23 0.517 8.072 -2.913 1.00 0.00 C ATOM 299 O TYR A 23 0.735 6.988 -2.373 1.00 0.00 O ATOM 300 CB TYR A 23 -0.002 10.135 -1.596 1.00 0.00 C ATOM 301 CG TYR A 23 0.872 9.675 -0.451 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.316 9.318 0.772 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.252 9.597 -0.591 1.00 0.00 C ATOM 304 CE1 TYR A 23 1.110 8.897 1.821 1.00 0.00 C ATOM 305 CE2 TYR A 23 3.053 9.176 0.452 1.00 0.00 C ATOM 306 CZ TYR A 23 2.478 8.828 1.656 1.00 0.00 C ATOM 307 OH TYR A 23 3.273 8.409 2.698 1.00 0.00 O ATOM 0 H TYR A 23 -1.143 7.606 -0.933 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.120 9.398 -3.276 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.585 10.773 -2.256 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.813 10.746 -1.200 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.755 9.371 0.904 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.706 9.870 -1.532 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.662 8.623 2.765 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.124 9.120 0.325 1.00 0.00 H new ATOM 0 HH TYR A 23 4.212 8.416 2.417 1.00 0.00 H new ATOM 317 N PHE A 24 1.220 8.519 -3.948 1.00 0.00 N ATOM 318 CA PHE A 24 2.313 7.742 -4.523 1.00 0.00 C ATOM 319 C PHE A 24 3.662 8.371 -4.188 1.00 0.00 C ATOM 320 O PHE A 24 3.825 9.590 -4.258 1.00 0.00 O ATOM 321 CB PHE A 24 2.149 7.636 -6.040 1.00 0.00 C ATOM 322 CG PHE A 24 0.873 6.964 -6.460 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.349 7.590 -6.276 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.896 5.705 -7.038 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.525 6.973 -6.660 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.277 5.083 -7.425 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.488 5.718 -7.237 1.00 0.00 C ATOM 0 H PHE A 24 1.053 9.415 -4.406 1.00 0.00 H new ATOM 0 HA PHE A 24 2.281 6.742 -4.091 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.182 8.636 -6.472 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.994 7.083 -6.451 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.383 8.572 -5.827 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.841 5.204 -7.188 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.471 7.471 -6.509 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.245 4.101 -7.874 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.405 5.235 -7.540 1.00 0.00 H new ATOM 337 N ILE A 25 4.626 7.532 -3.825 1.00 0.00 N ATOM 338 CA ILE A 25 5.961 8.005 -3.481 1.00 0.00 C ATOM 339 C ILE A 25 7.035 7.149 -4.143 1.00 0.00 C ATOM 340 O ILE A 25 6.968 5.921 -4.118 1.00 0.00 O ATOM 341 CB ILE A 25 6.184 8.001 -1.957 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.529 8.643 -1.614 1.00 0.00 C ATOM 343 CG2 ILE A 25 6.116 6.580 -1.416 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.673 9.003 -0.152 1.00 0.00 C ATOM 0 H ILE A 25 4.507 6.521 -3.761 1.00 0.00 H new ATOM 0 HA ILE A 25 6.038 9.028 -3.849 1.00 0.00 H new ATOM 0 HB ILE A 25 5.394 8.587 -1.488 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.330 7.958 -1.892 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.656 9.543 -2.215 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.275 6.593 -0.338 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.136 6.155 -1.633 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.888 5.973 -1.889 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.651 9.453 0.017 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.894 9.712 0.126 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.578 8.103 0.455 1.00 0.00 H new ATOM 356 N ASN A 26 8.027 7.808 -4.734 1.00 0.00 N ATOM 357 CA ASN A 26 9.118 7.107 -5.402 1.00 0.00 C ATOM 358 C ASN A 26 10.396 7.171 -4.570 1.00 0.00 C ATOM 359 O ASN A 26 11.088 8.189 -4.554 1.00 0.00 O ATOM 360 CB ASN A 26 9.367 7.710 -6.786 1.00 0.00 C ATOM 361 CG ASN A 26 10.128 6.768 -7.699 1.00 0.00 C ATOM 362 OD1 ASN A 26 11.020 6.044 -7.257 1.00 0.00 O ATOM 363 ND2 ASN A 26 9.778 6.773 -8.980 1.00 0.00 N ATOM 0 H ASN A 26 8.098 8.825 -4.764 1.00 0.00 H new ATOM 0 HA ASN A 26 8.830 6.062 -5.514 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.412 7.964 -7.246 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.927 8.639 -6.679 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.255 6.160 -9.641 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.032 7.390 -9.303 1.00 0.00 H new ATOM 370 N HIS A 27 10.702 6.076 -3.882 1.00 0.00 N ATOM 371 CA HIS A 27 11.897 6.006 -3.049 1.00 0.00 C ATOM 372 C HIS A 27 13.149 6.307 -3.868 1.00 0.00 C ATOM 373 O HIS A 27 14.063 6.985 -3.398 1.00 0.00 O ATOM 374 CB HIS A 27 12.016 4.624 -2.404 1.00 0.00 C ATOM 375 CG HIS A 27 11.046 4.401 -1.285 1.00 0.00 C ATOM 376 ND1 HIS A 27 11.373 4.585 0.042 1.00 0.00 N ATOM 377 CD2 HIS A 27 9.751 4.007 -1.300 1.00 0.00 C ATOM 378 CE1 HIS A 27 10.322 4.313 0.794 1.00 0.00 C ATOM 379 NE2 HIS A 27 9.324 3.960 0.004 1.00 0.00 N ATOM 0 H HIS A 27 10.139 5.225 -3.885 1.00 0.00 H new ATOM 0 HA HIS A 27 11.807 6.758 -2.265 1.00 0.00 H new ATOM 0 HB2 HIS A 27 11.860 3.861 -3.167 1.00 0.00 H new ATOM 0 HB3 HIS A 27 13.030 4.494 -2.026 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.163 3.773 -2.175 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.285 4.370 1.872 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.388 3.696 0.313 1.00 0.00 H new ATOM 387 N VAL A 28 13.184 5.798 -5.095 1.00 0.00 N ATOM 388 CA VAL A 28 14.323 6.012 -5.980 1.00 0.00 C ATOM 389 C VAL A 28 14.774 7.468 -5.952 1.00 0.00 C ATOM 390 O VAL A 28 15.970 7.760 -5.943 1.00 0.00 O ATOM 391 CB VAL A 28 13.988 5.618 -7.431 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.208 5.787 -8.324 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.469 4.189 -7.488 1.00 0.00 C ATOM 0 H VAL A 28 12.436 5.234 -5.499 1.00 0.00 H new ATOM 0 HA VAL A 28 15.131 5.377 -5.616 1.00 0.00 H new ATOM 0 HB VAL A 28 13.204 6.280 -7.798 1.00 0.00 H new ATOM 0 HG11 VAL A 28 14.953 5.504 -9.345 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.531 6.828 -8.306 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.015 5.150 -7.962 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.237 3.927 -8.520 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.230 3.510 -7.103 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.567 4.105 -6.881 1.00 0.00 H new ATOM 403 N THR A 29 13.808 8.382 -5.936 1.00 0.00 N ATOM 404 CA THR A 29 14.105 9.808 -5.910 1.00 0.00 C ATOM 405 C THR A 29 13.342 10.507 -4.790 1.00 0.00 C ATOM 406 O THR A 29 13.120 11.717 -4.840 1.00 0.00 O ATOM 407 CB THR A 29 13.755 10.480 -7.251 1.00 0.00 C ATOM 408 OG1 THR A 29 12.438 10.096 -7.663 1.00 0.00 O ATOM 409 CG2 THR A 29 14.760 10.096 -8.327 1.00 0.00 C ATOM 0 H THR A 29 12.813 8.159 -5.941 1.00 0.00 H new ATOM 0 HA THR A 29 15.176 9.905 -5.733 1.00 0.00 H new ATOM 0 HB THR A 29 13.791 11.560 -7.111 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.801 10.799 -7.418 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.492 10.582 -9.265 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.757 10.415 -8.024 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.751 9.015 -8.464 1.00 0.00 H new ATOM 417 N GLN A 30 12.944 9.739 -3.781 1.00 0.00 N ATOM 418 CA GLN A 30 12.206 10.287 -2.649 1.00 0.00 C ATOM 419 C GLN A 30 11.233 11.368 -3.106 1.00 0.00 C ATOM 420 O GLN A 30 11.155 12.442 -2.508 1.00 0.00 O ATOM 421 CB GLN A 30 13.173 10.860 -1.612 1.00 0.00 C ATOM 422 CG GLN A 30 13.655 9.835 -0.598 1.00 0.00 C ATOM 423 CD GLN A 30 14.355 10.471 0.587 1.00 0.00 C ATOM 424 OE1 GLN A 30 14.241 11.675 0.817 1.00 0.00 O ATOM 425 NE2 GLN A 30 15.085 9.663 1.347 1.00 0.00 N ATOM 0 H GLN A 30 13.120 8.736 -3.724 1.00 0.00 H new ATOM 0 HA GLN A 30 11.634 9.478 -2.194 1.00 0.00 H new ATOM 0 HB2 GLN A 30 14.036 11.283 -2.127 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.684 11.679 -1.084 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.805 9.253 -0.243 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.336 9.139 -1.087 1.00 0.00 H new ATOM 0 HE21 GLN A 30 15.152 8.671 1.119 1.00 0.00 H new ATOM 0 HE22 GLN A 30 15.579 10.034 2.158 1.00 0.00 H new ATOM 434 N THR A 31 10.490 11.078 -4.170 1.00 0.00 N ATOM 435 CA THR A 31 9.523 12.026 -4.709 1.00 0.00 C ATOM 436 C THR A 31 8.106 11.676 -4.268 1.00 0.00 C ATOM 437 O THR A 31 7.690 10.519 -4.341 1.00 0.00 O ATOM 438 CB THR A 31 9.574 12.068 -6.247 1.00 0.00 C ATOM 439 OG1 THR A 31 10.934 12.137 -6.691 1.00 0.00 O ATOM 440 CG2 THR A 31 8.800 13.264 -6.782 1.00 0.00 C ATOM 0 H THR A 31 10.540 10.193 -4.675 1.00 0.00 H new ATOM 0 HA THR A 31 9.791 13.007 -4.318 1.00 0.00 H new ATOM 0 HB THR A 31 9.113 11.157 -6.628 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.533 12.116 -5.915 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.850 13.272 -7.871 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.759 13.194 -6.467 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.236 14.184 -6.391 1.00 0.00 H new ATOM 448 N THR A 32 7.368 12.682 -3.810 1.00 0.00 N ATOM 449 CA THR A 32 5.998 12.480 -3.356 1.00 0.00 C ATOM 450 C THR A 32 5.001 13.116 -4.319 1.00 0.00 C ATOM 451 O THR A 32 4.946 14.338 -4.453 1.00 0.00 O ATOM 452 CB THR A 32 5.779 13.065 -1.948 1.00 0.00 C ATOM 453 OG1 THR A 32 6.094 14.462 -1.944 1.00 0.00 O ATOM 454 CG2 THR A 32 6.641 12.343 -0.923 1.00 0.00 C ATOM 0 H THR A 32 7.696 13.645 -3.744 1.00 0.00 H new ATOM 0 HA THR A 32 5.832 11.403 -3.323 1.00 0.00 H new ATOM 0 HB THR A 32 4.731 12.928 -1.680 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.942 14.834 -2.838 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.470 12.773 0.064 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.379 11.285 -0.908 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.692 12.453 -1.189 1.00 0.00 H new ATOM 462 N SER A 33 4.213 12.278 -4.986 1.00 0.00 N ATOM 463 CA SER A 33 3.220 12.759 -5.939 1.00 0.00 C ATOM 464 C SER A 33 1.966 11.891 -5.901 1.00 0.00 C ATOM 465 O SER A 33 2.001 10.751 -5.439 1.00 0.00 O ATOM 466 CB SER A 33 3.803 12.772 -7.353 1.00 0.00 C ATOM 467 OG SER A 33 5.078 13.389 -7.374 1.00 0.00 O ATOM 0 H SER A 33 4.243 11.264 -4.884 1.00 0.00 H new ATOM 0 HA SER A 33 2.946 13.776 -5.658 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.884 11.751 -7.726 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.127 13.303 -8.023 1.00 0.00 H new ATOM 0 HG SER A 33 5.429 13.383 -8.289 1.00 0.00 H new ATOM 473 N TRP A 34 0.860 12.439 -6.391 1.00 0.00 N ATOM 474 CA TRP A 34 -0.406 11.715 -6.413 1.00 0.00 C ATOM 475 C TRP A 34 -0.816 11.379 -7.843 1.00 0.00 C ATOM 476 O TRP A 34 -1.430 12.196 -8.530 1.00 0.00 O ATOM 477 CB TRP A 34 -1.502 12.541 -5.737 1.00 0.00 C ATOM 478 CG TRP A 34 -0.985 13.440 -4.654 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.148 14.509 -4.807 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.270 13.347 -3.254 1.00 0.00 C ATOM 481 NE1 TRP A 34 0.104 15.086 -3.585 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.573 14.392 -2.617 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.047 12.484 -2.477 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.630 14.594 -1.241 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.103 12.686 -1.112 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.399 13.734 -0.504 1.00 0.00 C ATOM 0 H TRP A 34 0.814 13.382 -6.778 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.272 10.783 -5.864 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.009 13.145 -6.490 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.247 11.867 -5.315 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.256 14.850 -5.749 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.699 15.899 -3.425 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.594 11.674 -2.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.087 15.401 -0.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.700 12.024 -0.502 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.464 13.866 0.566 1.00 0.00 H new ATOM 497 N ILE A 35 -0.473 10.174 -8.284 1.00 0.00 N ATOM 498 CA ILE A 35 -0.807 9.731 -9.632 1.00 0.00 C ATOM 499 C ILE A 35 -0.763 8.210 -9.738 1.00 0.00 C ATOM 500 O ILE A 35 -0.270 7.528 -8.838 1.00 0.00 O ATOM 501 CB ILE A 35 0.151 10.334 -10.676 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.577 10.383 -10.125 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.314 11.725 -11.080 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.626 10.643 -11.183 1.00 0.00 C ATOM 0 H ILE A 35 0.036 9.487 -7.728 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.820 10.078 -9.836 1.00 0.00 H new ATOM 0 HB ILE A 35 0.146 9.698 -11.561 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.638 11.163 -9.366 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.799 9.438 -9.630 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.373 12.138 -11.818 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.314 11.664 -11.509 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.335 12.371 -10.202 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.612 10.664 -10.720 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.593 9.850 -11.930 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.429 11.602 -11.662 1.00 0.00 H new ATOM 516 N HIS A 36 -1.279 7.684 -10.844 1.00 0.00 N ATOM 517 CA HIS A 36 -1.297 6.243 -11.068 1.00 0.00 C ATOM 518 C HIS A 36 -0.410 5.867 -12.252 1.00 0.00 C ATOM 519 O HIS A 36 -0.863 5.773 -13.393 1.00 0.00 O ATOM 520 CB HIS A 36 -2.727 5.762 -11.315 1.00 0.00 C ATOM 521 CG HIS A 36 -2.887 4.276 -11.205 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.704 3.585 -10.026 1.00 0.00 N ATOM 523 CD2 HIS A 36 -3.215 3.350 -12.136 1.00 0.00 C ATOM 524 CE1 HIS A 36 -2.912 2.297 -10.237 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.224 2.128 -11.509 1.00 0.00 N ATOM 0 H HIS A 36 -1.690 8.234 -11.599 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.907 5.756 -10.174 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.393 6.245 -10.599 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -3.042 6.081 -12.309 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -2.448 4.002 -9.131 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.430 3.537 -13.178 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.839 1.515 -9.495 1.00 0.00 H new ATOM 533 N PRO A 37 0.884 5.646 -11.975 1.00 0.00 N ATOM 534 CA PRO A 37 1.861 5.277 -13.004 1.00 0.00 C ATOM 535 C PRO A 37 1.634 3.868 -13.540 1.00 0.00 C ATOM 536 O PRO A 37 2.341 3.413 -14.439 1.00 0.00 O ATOM 537 CB PRO A 37 3.200 5.360 -12.267 1.00 0.00 C ATOM 538 CG PRO A 37 2.858 5.142 -10.834 1.00 0.00 C ATOM 539 CD PRO A 37 1.492 5.740 -10.638 1.00 0.00 C ATOM 0 HA PRO A 37 1.799 5.926 -13.877 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.897 4.604 -12.627 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.675 6.329 -12.418 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.857 4.080 -10.590 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.590 5.618 -10.181 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.915 5.190 -9.895 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.551 6.773 -10.295 1.00 0.00 H new