USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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 : B 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 ASN : amide:sc= -0.164 K(o=-0.16,f=-1.5!) USER MOD Single : B 23 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : B 24 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 THR OG1 : rot -148:sc= 1.27 USER MOD Single : B 32 HIS : no HD1:sc= -0.0725 X(o=-0.072,f=0) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO B 11 13.178 -1.333 -1.389 1.00 0.00 N ATOM 122 CA PRO B 11 12.474 -0.068 -1.438 1.00 0.00 C ATOM 123 C PRO B 11 11.625 -0.026 -0.164 1.00 0.00 C ATOM 124 O PRO B 11 10.980 -1.016 0.180 1.00 0.00 O ATOM 125 CB PRO B 11 11.614 -0.127 -2.702 1.00 0.00 C ATOM 126 CG PRO B 11 11.319 -1.619 -2.861 1.00 0.00 C ATOM 127 CD PRO B 11 12.584 -2.283 -2.313 1.00 0.00 C ATOM 0 HA PRO B 11 13.106 0.819 -1.478 1.00 0.00 H new ATOM 0 HB2 PRO B 11 10.698 0.454 -2.592 1.00 0.00 H new ATOM 0 HB3 PRO B 11 12.143 0.272 -3.567 1.00 0.00 H new ATOM 0 HG2 PRO B 11 10.433 -1.917 -2.301 1.00 0.00 H new ATOM 0 HG3 PRO B 11 11.142 -1.886 -3.903 1.00 0.00 H new ATOM 0 HD2 PRO B 11 12.344 -3.218 -1.807 1.00 0.00 H new ATOM 0 HD3 PRO B 11 13.276 -2.525 -3.119 1.00 0.00 H new ATOM 135 N VAL B 12 11.563 1.111 0.515 1.00 0.00 N ATOM 136 CA VAL B 12 10.790 1.273 1.728 1.00 0.00 C ATOM 137 C VAL B 12 9.909 2.500 1.543 1.00 0.00 C ATOM 138 O VAL B 12 8.695 2.349 1.440 1.00 0.00 O ATOM 139 CB VAL B 12 11.687 1.291 2.989 1.00 0.00 C ATOM 140 CG1 VAL B 12 11.308 0.113 3.898 1.00 0.00 C ATOM 141 CG2 VAL B 12 13.203 1.193 2.760 1.00 0.00 C ATOM 0 H VAL B 12 12.057 1.957 0.230 1.00 0.00 H new ATOM 0 HA VAL B 12 10.140 0.415 1.904 1.00 0.00 H new ATOM 0 HB VAL B 12 11.500 2.273 3.423 1.00 0.00 H new ATOM 0 HG11 VAL B 12 11.938 0.122 4.787 1.00 0.00 H new ATOM 0 HG12 VAL B 12 10.262 0.203 4.193 1.00 0.00 H new ATOM 0 HG13 VAL B 12 11.454 -0.824 3.360 1.00 0.00 H new ATOM 0 HG21 VAL B 12 13.718 1.216 3.720 1.00 0.00 H new ATOM 0 HG22 VAL B 12 13.434 0.260 2.247 1.00 0.00 H new ATOM 0 HG23 VAL B 12 13.534 2.034 2.150 1.00 0.00 H new ATOM 151 N GLU B 13 10.485 3.681 1.309 1.00 0.00 N ATOM 152 CA GLU B 13 9.707 4.902 1.116 1.00 0.00 C ATOM 153 C GLU B 13 8.766 4.814 -0.088 1.00 0.00 C ATOM 154 O GLU B 13 7.628 5.282 0.003 1.00 0.00 O ATOM 155 CB GLU B 13 10.691 6.077 0.975 1.00 0.00 C ATOM 156 CG GLU B 13 10.021 7.432 0.727 1.00 0.00 C ATOM 157 CD GLU B 13 11.013 8.591 0.590 1.00 0.00 C ATOM 158 OE1 GLU B 13 12.125 8.389 0.039 1.00 0.00 O ATOM 159 OE2 GLU B 13 10.598 9.750 0.822 1.00 0.00 O ATOM 0 H GLU B 13 11.494 3.816 1.249 1.00 0.00 H new ATOM 0 HA GLU B 13 9.061 5.053 1.981 1.00 0.00 H new ATOM 0 HB2 GLU B 13 11.293 6.143 1.881 1.00 0.00 H new ATOM 0 HB3 GLU B 13 11.375 5.867 0.153 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.420 7.370 -0.180 1.00 0.00 H new ATOM 0 HG3 GLU B 13 9.337 7.645 1.548 1.00 0.00 H new ATOM 166 N ASP B 14 9.177 4.119 -1.153 1.00 0.00 N ATOM 167 CA ASP B 14 8.370 3.956 -2.362 1.00 0.00 C ATOM 168 C ASP B 14 7.671 2.592 -2.392 1.00 0.00 C ATOM 169 O ASP B 14 7.240 2.121 -3.447 1.00 0.00 O ATOM 170 CB ASP B 14 9.155 4.307 -3.634 1.00 0.00 C ATOM 171 CG ASP B 14 9.407 5.815 -3.705 1.00 0.00 C ATOM 172 OD1 ASP B 14 8.429 6.566 -3.943 1.00 0.00 O ATOM 173 OD2 ASP B 14 10.513 6.235 -3.282 1.00 0.00 O ATOM 0 H ASP B 14 10.083 3.652 -1.199 1.00 0.00 H new ATOM 0 HA ASP B 14 7.562 4.687 -2.333 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.105 3.772 -3.642 1.00 0.00 H new ATOM 0 HB3 ASP B 14 8.599 3.983 -4.514 1.00 0.00 H new ATOM 178 N LEU B 15 7.575 1.930 -1.235 1.00 0.00 N ATOM 179 CA LEU B 15 6.927 0.634 -1.047 1.00 0.00 C ATOM 180 C LEU B 15 5.770 0.805 -0.072 1.00 0.00 C ATOM 181 O LEU B 15 4.651 0.374 -0.361 1.00 0.00 O ATOM 182 CB LEU B 15 7.931 -0.419 -0.546 1.00 0.00 C ATOM 183 CG LEU B 15 7.301 -1.808 -0.296 1.00 0.00 C ATOM 184 CD1 LEU B 15 6.868 -2.484 -1.602 1.00 0.00 C ATOM 185 CD2 LEU B 15 8.284 -2.726 0.437 1.00 0.00 C ATOM 0 H LEU B 15 7.964 2.301 -0.368 1.00 0.00 H new ATOM 0 HA LEU B 15 6.544 0.275 -2.002 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.733 -0.520 -1.277 1.00 0.00 H new ATOM 0 HB3 LEU B 15 8.385 -0.064 0.379 1.00 0.00 H new ATOM 0 HG LEU B 15 6.417 -1.645 0.321 1.00 0.00 H new ATOM 0 HD11 LEU B 15 6.431 -3.457 -1.380 1.00 0.00 H new ATOM 0 HD12 LEU B 15 6.130 -1.861 -2.107 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.735 -2.615 -2.249 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.820 -3.698 0.603 1.00 0.00 H new ATOM 0 HD22 LEU B 15 9.183 -2.851 -0.166 1.00 0.00 H new ATOM 0 HD23 LEU B 15 8.549 -2.283 1.397 1.00 0.00 H new ATOM 197 N ILE B 16 6.002 1.492 1.053 1.00 0.00 N ATOM 198 CA ILE B 16 4.968 1.708 2.058 1.00 0.00 C ATOM 199 C ILE B 16 3.842 2.586 1.519 1.00 0.00 C ATOM 200 O ILE B 16 2.677 2.364 1.859 1.00 0.00 O ATOM 201 CB ILE B 16 5.580 2.317 3.338 1.00 0.00 C ATOM 202 CG1 ILE B 16 6.135 3.736 3.073 1.00 0.00 C ATOM 203 CG2 ILE B 16 6.613 1.344 3.936 1.00 0.00 C ATOM 204 CD1 ILE B 16 6.995 4.296 4.194 1.00 0.00 C ATOM 0 H ILE B 16 6.904 1.908 1.286 1.00 0.00 H new ATOM 0 HA ILE B 16 4.535 0.740 2.309 1.00 0.00 H new ATOM 0 HB ILE B 16 4.802 2.451 4.090 1.00 0.00 H new ATOM 0 HG12 ILE B 16 6.723 3.717 2.156 1.00 0.00 H new ATOM 0 HG13 ILE B 16 5.298 4.413 2.901 1.00 0.00 H new ATOM 0 HG21 ILE B 16 7.042 1.778 4.839 1.00 0.00 H new ATOM 0 HG22 ILE B 16 6.124 0.402 4.183 1.00 0.00 H new ATOM 0 HG23 ILE B 16 7.405 1.162 3.209 1.00 0.00 H new ATOM 0 HD11 ILE B 16 7.341 5.294 3.923 1.00 0.00 H new ATOM 0 HD12 ILE B 16 6.407 4.352 5.110 1.00 0.00 H new ATOM 0 HD13 ILE B 16 7.854 3.645 4.353 1.00 0.00 H new ATOM 216 N ARG B 17 4.178 3.519 0.620 1.00 0.00 N ATOM 217 CA ARG B 17 3.220 4.442 0.031 1.00 0.00 C ATOM 218 C ARG B 17 2.191 3.778 -0.854 1.00 0.00 C ATOM 219 O ARG B 17 1.098 4.310 -1.007 1.00 0.00 O ATOM 220 CB ARG B 17 3.969 5.550 -0.740 1.00 0.00 C ATOM 221 CG ARG B 17 4.759 4.993 -1.941 1.00 0.00 C ATOM 222 CD ARG B 17 5.430 6.071 -2.792 1.00 0.00 C ATOM 223 NE ARG B 17 4.451 6.839 -3.566 1.00 0.00 N ATOM 224 CZ ARG B 17 4.723 7.499 -4.695 1.00 0.00 C ATOM 225 NH1 ARG B 17 5.979 7.652 -5.118 1.00 0.00 N ATOM 226 NH2 ARG B 17 3.710 8.021 -5.377 1.00 0.00 N ATOM 0 H ARG B 17 5.132 3.650 0.283 1.00 0.00 H new ATOM 0 HA ARG B 17 2.657 4.875 0.858 1.00 0.00 H new ATOM 0 HB2 ARG B 17 3.253 6.293 -1.092 1.00 0.00 H new ATOM 0 HB3 ARG B 17 4.653 6.062 -0.063 1.00 0.00 H new ATOM 0 HG2 ARG B 17 5.522 4.305 -1.575 1.00 0.00 H new ATOM 0 HG3 ARG B 17 4.084 4.414 -2.571 1.00 0.00 H new ATOM 0 HD2 ARG B 17 5.993 6.745 -2.147 1.00 0.00 H new ATOM 0 HD3 ARG B 17 6.146 5.606 -3.470 1.00 0.00 H new ATOM 0 HE ARG B 17 3.493 6.872 -3.218 1.00 0.00 H new ATOM 0 HH11 ARG B 17 6.751 7.262 -4.577 1.00 0.00 H new ATOM 0 HH12 ARG B 17 6.168 8.159 -5.983 1.00 0.00 H new ATOM 0 HH21 ARG B 17 2.755 7.912 -5.035 1.00 0.00 H new ATOM 0 HH22 ARG B 17 3.887 8.530 -6.243 1.00 0.00 H new ATOM 240 N PHE B 18 2.528 2.629 -1.418 1.00 0.00 N ATOM 241 CA PHE B 18 1.611 1.905 -2.275 1.00 0.00 C ATOM 242 C PHE B 18 0.550 1.262 -1.392 1.00 0.00 C ATOM 243 O PHE B 18 -0.634 1.292 -1.716 1.00 0.00 O ATOM 244 CB PHE B 18 2.359 0.840 -3.086 1.00 0.00 C ATOM 245 CG PHE B 18 1.431 -0.039 -3.901 1.00 0.00 C ATOM 246 CD1 PHE B 18 0.965 0.403 -5.153 1.00 0.00 C ATOM 247 CD2 PHE B 18 0.996 -1.280 -3.392 1.00 0.00 C ATOM 248 CE1 PHE B 18 0.090 -0.402 -5.901 1.00 0.00 C ATOM 249 CE2 PHE B 18 0.119 -2.082 -4.142 1.00 0.00 C ATOM 250 CZ PHE B 18 -0.336 -1.643 -5.397 1.00 0.00 C ATOM 0 H PHE B 18 3.435 2.178 -1.295 1.00 0.00 H new ATOM 0 HA PHE B 18 1.143 2.587 -2.985 1.00 0.00 H new ATOM 0 HB2 PHE B 18 3.067 1.330 -3.754 1.00 0.00 H new ATOM 0 HB3 PHE B 18 2.940 0.216 -2.408 1.00 0.00 H new ATOM 0 HD1 PHE B 18 1.280 1.361 -5.539 1.00 0.00 H new ATOM 0 HD2 PHE B 18 1.338 -1.615 -2.424 1.00 0.00 H new ATOM 0 HE1 PHE B 18 -0.257 -0.066 -6.867 1.00 0.00 H new ATOM 0 HE2 PHE B 18 -0.205 -3.036 -3.754 1.00 0.00 H new ATOM 0 HZ PHE B 18 -1.012 -2.258 -5.973 1.00 0.00 H new ATOM 260 N TYR B 19 0.982 0.692 -0.263 1.00 0.00 N ATOM 261 CA TYR B 19 0.072 0.024 0.650 1.00 0.00 C ATOM 262 C TYR B 19 -0.832 1.026 1.346 1.00 0.00 C ATOM 263 O TYR B 19 -2.037 0.807 1.443 1.00 0.00 O ATOM 264 CB TYR B 19 0.833 -0.832 1.662 1.00 0.00 C ATOM 265 CG TYR B 19 -0.010 -2.000 2.133 1.00 0.00 C ATOM 266 CD1 TYR B 19 -0.931 -1.819 3.182 1.00 0.00 C ATOM 267 CD2 TYR B 19 0.069 -3.245 1.478 1.00 0.00 C ATOM 268 CE1 TYR B 19 -1.782 -2.869 3.562 1.00 0.00 C ATOM 269 CE2 TYR B 19 -0.773 -4.305 1.866 1.00 0.00 C ATOM 270 CZ TYR B 19 -1.712 -4.118 2.906 1.00 0.00 C ATOM 271 OH TYR B 19 -2.553 -5.125 3.274 1.00 0.00 O ATOM 0 H TYR B 19 1.958 0.684 0.034 1.00 0.00 H new ATOM 0 HA TYR B 19 -0.559 -0.644 0.064 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.753 -1.203 1.210 1.00 0.00 H new ATOM 0 HB3 TYR B 19 1.121 -0.220 2.517 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -0.983 -0.870 3.696 1.00 0.00 H new ATOM 0 HD2 TYR B 19 0.778 -3.387 0.676 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -2.494 -2.721 4.360 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -0.701 -5.261 1.369 1.00 0.00 H new ATOM 0 HH TYR B 19 -2.376 -5.917 2.724 1.00 0.00 H new ATOM 281 N ASN B 20 -0.269 2.141 1.816 1.00 0.00 N ATOM 282 CA ASN B 20 -1.075 3.151 2.486 1.00 0.00 C ATOM 283 C ASN B 20 -2.082 3.767 1.518 1.00 0.00 C ATOM 284 O ASN B 20 -3.180 4.114 1.942 1.00 0.00 O ATOM 285 CB ASN B 20 -0.208 4.210 3.185 1.00 0.00 C ATOM 286 CG ASN B 20 0.055 3.849 4.647 1.00 0.00 C ATOM 287 OD1 ASN B 20 -0.760 3.220 5.318 1.00 0.00 O ATOM 288 ND2 ASN B 20 1.236 4.122 5.164 1.00 0.00 N ATOM 0 H ASN B 20 0.724 2.361 1.745 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.641 2.658 3.276 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.741 4.309 2.658 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -0.704 5.179 3.133 1.00 0.00 H new ATOM 0 HD21 ASN B 20 1.463 3.812 6.109 1.00 0.00 H new ATOM 0 HD22 ASN B 20 1.923 4.643 4.619 1.00 0.00 H new ATOM 295 N ASP B 21 -1.803 3.796 0.210 1.00 0.00 N ATOM 296 CA ASP B 21 -2.760 4.357 -0.740 1.00 0.00 C ATOM 297 C ASP B 21 -3.951 3.423 -0.951 1.00 0.00 C ATOM 298 O ASP B 21 -4.971 3.832 -1.501 1.00 0.00 O ATOM 299 CB ASP B 21 -2.101 4.692 -2.074 1.00 0.00 C ATOM 300 CG ASP B 21 -2.835 5.811 -2.820 1.00 0.00 C ATOM 301 OD1 ASP B 21 -3.226 6.816 -2.167 1.00 0.00 O ATOM 302 OD2 ASP B 21 -2.569 5.917 -4.038 1.00 0.00 O ATOM 0 H ASP B 21 -0.940 3.445 -0.205 1.00 0.00 H new ATOM 0 HA ASP B 21 -3.129 5.286 -0.306 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -1.067 4.991 -1.901 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -2.074 3.799 -2.698 1.00 0.00 H new ATOM 307 N LEU B 22 -3.833 2.146 -0.565 1.00 0.00 N ATOM 308 CA LEU B 22 -4.917 1.169 -0.677 1.00 0.00 C ATOM 309 C LEU B 22 -5.920 1.383 0.462 1.00 0.00 C ATOM 310 O LEU B 22 -7.018 0.832 0.406 1.00 0.00 O ATOM 311 CB LEU B 22 -4.401 -0.284 -0.636 1.00 0.00 C ATOM 312 CG LEU B 22 -3.592 -0.712 -1.874 1.00 0.00 C ATOM 313 CD1 LEU B 22 -2.854 -2.025 -1.596 1.00 0.00 C ATOM 314 CD2 LEU B 22 -4.508 -0.924 -3.084 1.00 0.00 C ATOM 0 H LEU B 22 -2.977 1.762 -0.164 1.00 0.00 H new ATOM 0 HA LEU B 22 -5.397 1.323 -1.643 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -3.778 -0.410 0.250 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -5.253 -0.955 -0.525 1.00 0.00 H new ATOM 0 HG LEU B 22 -2.880 0.084 -2.091 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -2.286 -2.317 -2.479 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -2.174 -1.889 -0.755 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -3.577 -2.805 -1.356 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -3.910 -1.226 -3.944 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -5.236 -1.703 -2.857 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -5.030 0.005 -3.313 1.00 0.00 H new ATOM 326 N GLN B 23 -5.596 2.194 1.479 1.00 0.00 N ATOM 327 CA GLN B 23 -6.491 2.458 2.599 1.00 0.00 C ATOM 328 C GLN B 23 -7.802 3.084 2.131 1.00 0.00 C ATOM 329 O GLN B 23 -8.844 2.790 2.705 1.00 0.00 O ATOM 330 CB GLN B 23 -5.844 3.416 3.595 1.00 0.00 C ATOM 331 CG GLN B 23 -4.707 2.807 4.422 1.00 0.00 C ATOM 332 CD GLN B 23 -4.152 3.836 5.406 1.00 0.00 C ATOM 333 OE1 GLN B 23 -4.246 5.046 5.205 1.00 0.00 O ATOM 334 NE2 GLN B 23 -3.663 3.399 6.547 1.00 0.00 N ATOM 0 H GLN B 23 -4.703 2.683 1.542 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.692 1.497 3.073 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -5.458 4.278 3.051 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.612 3.785 4.275 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -5.071 1.935 4.965 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.912 2.462 3.760 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -3.584 2.396 6.717 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -3.363 4.063 7.261 1.00 0.00 H new ATOM 343 N GLN B 24 -7.777 3.941 1.102 1.00 0.00 N ATOM 344 CA GLN B 24 -8.997 4.572 0.605 1.00 0.00 C ATOM 345 C GLN B 24 -9.980 3.513 0.107 1.00 0.00 C ATOM 346 O GLN B 24 -11.178 3.617 0.361 1.00 0.00 O ATOM 347 CB GLN B 24 -8.663 5.625 -0.449 1.00 0.00 C ATOM 348 CG GLN B 24 -8.162 5.071 -1.783 1.00 0.00 C ATOM 349 CD GLN B 24 -7.593 6.148 -2.700 1.00 0.00 C ATOM 350 OE1 GLN B 24 -7.725 7.351 -2.456 1.00 0.00 O ATOM 351 NE2 GLN B 24 -6.949 5.723 -3.767 1.00 0.00 N ATOM 0 H GLN B 24 -6.929 4.209 0.603 1.00 0.00 H new ATOM 0 HA GLN B 24 -9.493 5.098 1.421 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -9.553 6.226 -0.634 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -7.905 6.295 -0.044 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -7.394 4.321 -1.593 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -8.983 4.565 -2.291 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -6.856 4.722 -3.942 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -6.543 6.394 -4.419 1.00 0.00 H new ATOM 360 N TYR B 25 -9.462 2.499 -0.583 1.00 0.00 N ATOM 361 CA TYR B 25 -10.203 1.368 -1.113 1.00 0.00 C ATOM 362 C TYR B 25 -10.692 0.579 0.086 1.00 0.00 C ATOM 363 O TYR B 25 -11.884 0.367 0.219 1.00 0.00 O ATOM 364 CB TYR B 25 -9.275 0.559 -2.027 1.00 0.00 C ATOM 365 CG TYR B 25 -9.999 -0.475 -2.848 1.00 0.00 C ATOM 366 CD1 TYR B 25 -10.404 -1.685 -2.257 1.00 0.00 C ATOM 367 CD2 TYR B 25 -10.277 -0.218 -4.202 1.00 0.00 C ATOM 368 CE1 TYR B 25 -11.095 -2.633 -3.024 1.00 0.00 C ATOM 369 CE2 TYR B 25 -10.987 -1.157 -4.966 1.00 0.00 C ATOM 370 CZ TYR B 25 -11.399 -2.369 -4.374 1.00 0.00 C ATOM 371 OH TYR B 25 -12.083 -3.296 -5.088 1.00 0.00 O ATOM 0 H TYR B 25 -8.466 2.446 -0.795 1.00 0.00 H new ATOM 0 HA TYR B 25 -11.061 1.659 -1.719 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -8.750 1.241 -2.696 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -8.518 0.064 -1.418 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -10.184 -1.883 -1.218 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -9.943 0.704 -4.655 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -11.396 -3.570 -2.578 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -11.217 -0.953 -6.001 1.00 0.00 H new ATOM 0 HH TYR B 25 -12.218 -2.970 -6.002 1.00 0.00 H new ATOM 381 N LEU B 26 -9.843 0.270 1.057 1.00 0.00 N ATOM 382 CA LEU B 26 -10.204 -0.471 2.241 1.00 0.00 C ATOM 383 C LEU B 26 -11.169 0.318 3.163 1.00 0.00 C ATOM 384 O LEU B 26 -11.676 -0.226 4.146 1.00 0.00 O ATOM 385 CB LEU B 26 -8.849 -0.930 2.827 1.00 0.00 C ATOM 386 CG LEU B 26 -8.813 -1.208 4.321 1.00 0.00 C ATOM 387 CD1 LEU B 26 -9.547 -2.502 4.691 1.00 0.00 C ATOM 388 CD2 LEU B 26 -7.368 -1.304 4.816 1.00 0.00 C ATOM 0 H LEU B 26 -8.859 0.539 1.035 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.817 -1.353 2.055 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.541 -1.836 2.304 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -8.105 -0.165 2.605 1.00 0.00 H new ATOM 0 HG LEU B 26 -9.322 -0.373 4.803 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -9.493 -2.656 5.769 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -10.591 -2.428 4.387 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.080 -3.344 4.180 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -7.363 -1.503 5.888 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -6.858 -2.113 4.294 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -6.853 -0.364 4.619 1.00 0.00 H new ATOM 400 N ASN B 27 -11.489 1.573 2.835 1.00 0.00 N ATOM 401 CA ASN B 27 -12.403 2.460 3.551 1.00 0.00 C ATOM 402 C ASN B 27 -13.716 2.627 2.777 1.00 0.00 C ATOM 403 O ASN B 27 -14.782 2.720 3.379 1.00 0.00 O ATOM 404 CB ASN B 27 -11.727 3.821 3.742 1.00 0.00 C ATOM 405 CG ASN B 27 -12.655 4.819 4.412 1.00 0.00 C ATOM 406 OD1 ASN B 27 -13.167 4.569 5.500 1.00 0.00 O ATOM 407 ND2 ASN B 27 -12.846 5.988 3.827 1.00 0.00 N ATOM 0 H ASN B 27 -11.090 2.022 2.011 1.00 0.00 H new ATOM 0 HA ASN B 27 -12.638 2.024 4.522 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -10.827 3.699 4.345 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -11.412 4.210 2.774 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -13.425 6.696 4.279 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -12.415 6.183 2.923 1.00 0.00 H new ATOM 414 N VAL B 28 -13.651 2.648 1.447 1.00 0.00 N ATOM 415 CA VAL B 28 -14.793 2.787 0.541 1.00 0.00 C ATOM 416 C VAL B 28 -15.411 1.421 0.249 1.00 0.00 C ATOM 417 O VAL B 28 -16.631 1.272 0.298 1.00 0.00 O ATOM 418 CB VAL B 28 -14.325 3.480 -0.763 1.00 0.00 C ATOM 419 CG1 VAL B 28 -15.274 3.296 -1.957 1.00 0.00 C ATOM 420 CG2 VAL B 28 -14.169 4.984 -0.514 1.00 0.00 C ATOM 0 H VAL B 28 -12.765 2.565 0.949 1.00 0.00 H new ATOM 0 HA VAL B 28 -15.561 3.401 1.011 1.00 0.00 H new ATOM 0 HB VAL B 28 -13.381 3.002 -1.025 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -14.869 3.813 -2.827 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -15.375 2.234 -2.181 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -16.252 3.710 -1.712 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -13.840 5.472 -1.431 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -15.126 5.403 -0.204 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -13.430 5.148 0.270 1.00 0.00 H new ATOM 430 N VAL B 29 -14.590 0.421 -0.071 1.00 0.00 N ATOM 431 CA VAL B 29 -15.044 -0.914 -0.401 1.00 0.00 C ATOM 432 C VAL B 29 -15.778 -1.519 0.777 1.00 0.00 C ATOM 433 O VAL B 29 -16.915 -1.973 0.660 1.00 0.00 O ATOM 434 CB VAL B 29 -13.856 -1.750 -0.943 1.00 0.00 C ATOM 435 CG1 VAL B 29 -13.233 -2.770 0.021 1.00 0.00 C ATOM 436 CG2 VAL B 29 -14.349 -2.488 -2.193 1.00 0.00 C ATOM 0 H VAL B 29 -13.576 0.526 -0.106 1.00 0.00 H new ATOM 0 HA VAL B 29 -15.776 -0.893 -1.208 1.00 0.00 H new ATOM 0 HB VAL B 29 -13.054 -1.037 -1.133 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -12.414 -3.288 -0.477 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -12.853 -2.253 0.902 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -13.990 -3.494 0.324 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -13.538 -3.089 -2.604 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -15.183 -3.137 -1.927 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -14.677 -1.763 -2.938 1.00 0.00 H new ATOM 446 N THR B 30 -15.168 -1.417 1.946 1.00 0.00 N ATOM 447 CA THR B 30 -15.708 -1.935 3.173 1.00 0.00 C ATOM 448 C THR B 30 -16.982 -1.215 3.594 1.00 0.00 C ATOM 449 O THR B 30 -17.841 -1.841 4.208 1.00 0.00 O ATOM 450 CB THR B 30 -14.661 -1.828 4.258 1.00 0.00 C ATOM 451 OG1 THR B 30 -14.241 -0.484 4.335 1.00 0.00 O ATOM 452 CG2 THR B 30 -13.471 -2.770 4.048 1.00 0.00 C ATOM 0 H THR B 30 -14.264 -0.960 2.061 1.00 0.00 H new ATOM 0 HA THR B 30 -15.976 -2.979 3.011 1.00 0.00 H new ATOM 0 HB THR B 30 -15.110 -2.143 5.200 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.301 -0.450 4.610 1.00 0.00 H new ATOM 0 HG21 THR B 30 -12.758 -2.642 4.862 1.00 0.00 H new ATOM 0 HG22 THR B 30 -13.822 -3.802 4.032 1.00 0.00 H new ATOM 0 HG23 THR B 30 -12.986 -2.537 3.100 1.00 0.00 H new ATOM 460 N ARG B 31 -17.191 0.038 3.175 1.00 0.00 N ATOM 461 CA ARG B 31 -18.410 0.768 3.531 1.00 0.00 C ATOM 462 C ARG B 31 -19.656 0.127 2.928 1.00 0.00 C ATOM 463 O ARG B 31 -20.759 0.341 3.416 1.00 0.00 O ATOM 464 CB ARG B 31 -18.291 2.224 3.049 1.00 0.00 C ATOM 465 CG ARG B 31 -19.306 3.212 3.644 1.00 0.00 C ATOM 466 CD ARG B 31 -18.935 3.659 5.062 1.00 0.00 C ATOM 467 NE ARG B 31 -19.230 2.664 6.104 1.00 0.00 N ATOM 468 CZ ARG B 31 -18.492 2.470 7.206 1.00 0.00 C ATOM 469 NH1 ARG B 31 -17.341 3.116 7.381 1.00 0.00 N ATOM 470 NH2 ARG B 31 -18.916 1.651 8.156 1.00 0.00 N ATOM 0 H ARG B 31 -16.537 0.563 2.594 1.00 0.00 H new ATOM 0 HA ARG B 31 -18.516 0.736 4.615 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -17.287 2.582 3.279 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -18.394 2.237 1.964 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -19.376 4.087 2.998 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -20.292 2.748 3.660 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -17.871 3.894 5.090 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -19.471 4.580 5.293 1.00 0.00 H new ATOM 0 HE ARG B 31 -20.056 2.079 5.979 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -17.010 3.769 6.671 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -16.791 2.958 8.225 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -19.807 1.165 8.051 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -18.352 1.506 8.993 1.00 0.00 H new ATOM 484 N HIS B 32 -19.453 -0.743 1.949 1.00 0.00 N ATOM 485 CA HIS B 32 -20.453 -1.483 1.211 1.00 0.00 C ATOM 486 C HIS B 32 -20.190 -2.994 1.224 1.00 0.00 C ATOM 487 O HIS B 32 -20.983 -3.772 0.682 1.00 0.00 O ATOM 488 CB HIS B 32 -20.422 -0.946 -0.235 1.00 0.00 C ATOM 489 CG HIS B 32 -21.270 0.270 -0.543 1.00 0.00 C ATOM 490 ND1 HIS B 32 -21.891 0.511 -1.752 1.00 0.00 N ATOM 491 CD2 HIS B 32 -21.466 1.377 0.245 1.00 0.00 C ATOM 492 CE1 HIS B 32 -22.428 1.740 -1.693 1.00 0.00 C ATOM 493 NE2 HIS B 32 -22.229 2.293 -0.487 1.00 0.00 N ATOM 0 H HIS B 32 -18.510 -0.963 1.629 1.00 0.00 H new ATOM 0 HA HIS B 32 -21.430 -1.344 1.674 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -19.388 -0.708 -0.484 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -20.733 -1.751 -0.901 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -21.097 1.516 1.250 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -22.950 2.219 -2.508 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -22.567 3.201 -0.167 1.00 0.00 H new ATOM 501 N ARG B 33 -19.073 -3.428 1.802 1.00 0.00 N ATOM 502 CA ARG B 33 -18.657 -4.827 1.856 1.00 0.00 C ATOM 503 C ARG B 33 -17.510 -5.072 2.851 1.00 0.00 C ATOM 504 O ARG B 33 -16.414 -5.447 2.429 1.00 0.00 O ATOM 505 CB ARG B 33 -18.246 -5.251 0.421 1.00 0.00 C ATOM 506 CG ARG B 33 -18.253 -6.773 0.237 1.00 0.00 C ATOM 507 CD ARG B 33 -17.471 -7.157 -1.019 1.00 0.00 C ATOM 508 NE ARG B 33 -17.447 -8.609 -1.225 1.00 0.00 N ATOM 509 CZ ARG B 33 -16.909 -9.233 -2.279 1.00 0.00 C ATOM 510 NH1 ARG B 33 -16.225 -8.554 -3.197 1.00 0.00 N ATOM 511 NH2 ARG B 33 -17.096 -10.535 -2.420 1.00 0.00 N ATOM 0 H ARG B 33 -18.413 -2.798 2.259 1.00 0.00 H new ATOM 0 HA ARG B 33 -19.490 -5.430 2.217 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -18.928 -4.798 -0.298 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -17.250 -4.866 0.202 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -17.812 -7.254 1.110 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -19.279 -7.132 0.159 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -17.919 -6.674 -1.888 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -16.450 -6.785 -0.939 1.00 0.00 H new ATOM 0 HE ARG B 33 -17.876 -9.191 -0.505 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -16.106 -7.545 -3.102 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -15.820 -9.042 -3.996 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -17.644 -11.049 -1.730 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -16.692 -11.025 -3.218 1.00 0.00 H new ATOM 525 N TYR B 34 -17.655 -4.743 4.136 1.00 0.00 N ATOM 526 CA TYR B 34 -16.604 -4.994 5.123 1.00 0.00 C ATOM 527 C TYR B 34 -16.430 -6.515 5.286 1.00 0.00 C ATOM 528 O TYR B 34 -17.168 -7.326 4.723 1.00 0.00 O ATOM 529 CB TYR B 34 -16.927 -4.289 6.453 1.00 0.00 C ATOM 530 CG TYR B 34 -18.332 -4.524 6.968 1.00 0.00 C ATOM 531 CD1 TYR B 34 -18.628 -5.680 7.712 1.00 0.00 C ATOM 532 CD2 TYR B 34 -19.357 -3.611 6.652 1.00 0.00 C ATOM 533 CE1 TYR B 34 -19.950 -5.942 8.107 1.00 0.00 C ATOM 534 CE2 TYR B 34 -20.681 -3.880 7.020 1.00 0.00 C ATOM 535 CZ TYR B 34 -20.987 -5.066 7.721 1.00 0.00 C ATOM 536 OH TYR B 34 -22.278 -5.407 7.962 1.00 0.00 O ATOM 0 H TYR B 34 -18.492 -4.301 4.518 1.00 0.00 H new ATOM 0 HA TYR B 34 -15.657 -4.577 4.780 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -16.217 -4.625 7.209 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -16.775 -3.217 6.327 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -17.838 -6.367 7.980 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -19.121 -2.699 6.123 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -20.173 -6.813 8.706 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -21.466 -3.182 6.768 1.00 0.00 H new ATOM 0 HH TYR B 34 -22.870 -4.697 7.637 1.00 0.00 H new