USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 359 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 : P 9 THR OG1 : rot 180:sc= 0.303 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 12 GLN : amide:sc= 1.01 K(o=1,f=-4!) USER MOD Single : P 14 GLN : amide:sc= 0.301 K(o=0.3,f=-0.2) USER MOD Single : P 19 THR OG1 : rot 180:sc= 0 USER MOD Single : P 21 GLN : amide:sc= 0.937 K(o=0.94,f=-0.023) USER MOD Single : P 23 ASN : amide:sc= -0.0863 K(o=-0.086,f=-3.7!) USER MOD Single : P 24 HIS : no HD1:sc= -0.0321 X(o=-0.032,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -122:sc= 0 (180deg=-0.0298) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 30 THR OG1 : rot 180:sc= 0.906 USER MOD Single : P 38 THR OG1 : rot -95:sc= 0.846 USER MOD Single : P 39 ASN : amide:sc= -0.0114 K(o=-0.011,f=-0.88) USER MOD Single : P 41 THR OG1 : rot 180:sc=-0.00126 USER MOD Single : P 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 ASN : amide:sc= 0.999 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 158 N PHE P 8 -2.707 5.066 10.095 1.00 0.00 N ATOM 159 CA PHE P 8 -2.390 5.594 8.767 1.00 0.00 C ATOM 160 C PHE P 8 -1.949 7.066 8.769 1.00 0.00 C ATOM 161 O PHE P 8 -2.315 7.844 9.655 1.00 0.00 O ATOM 162 CB PHE P 8 -3.586 5.411 7.826 1.00 0.00 C ATOM 163 CG PHE P 8 -4.094 3.988 7.698 1.00 0.00 C ATOM 164 CD1 PHE P 8 -3.529 3.124 6.741 1.00 0.00 C ATOM 165 CD2 PHE P 8 -5.132 3.526 8.531 1.00 0.00 C ATOM 166 CE1 PHE P 8 -3.993 1.802 6.625 1.00 0.00 C ATOM 167 CE2 PHE P 8 -5.585 2.198 8.425 1.00 0.00 C ATOM 168 CZ PHE P 8 -5.013 1.336 7.474 1.00 0.00 C ATOM 0 HA PHE P 8 -1.535 5.018 8.412 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.403 6.042 8.176 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.307 5.771 6.836 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -2.738 3.477 6.095 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -5.581 4.193 9.252 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -3.566 1.144 5.883 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -6.371 1.842 9.074 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.357 0.315 7.395 1.00 0.00 H new ATOM 178 N THR P 9 -1.212 7.460 7.728 1.00 0.00 N ATOM 179 CA THR P 9 -0.789 8.848 7.471 1.00 0.00 C ATOM 180 C THR P 9 -1.675 9.524 6.424 1.00 0.00 C ATOM 181 O THR P 9 -2.262 8.861 5.566 1.00 0.00 O ATOM 182 CB THR P 9 0.682 8.944 7.022 1.00 0.00 C ATOM 183 OG1 THR P 9 0.816 8.611 5.656 1.00 0.00 O ATOM 184 CG2 THR P 9 1.619 8.034 7.811 1.00 0.00 C ATOM 0 H THR P 9 -0.881 6.807 7.017 1.00 0.00 H new ATOM 0 HA THR P 9 -0.894 9.368 8.423 1.00 0.00 H new ATOM 0 HB THR P 9 0.967 9.980 7.206 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.758 8.681 5.393 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.638 8.153 7.442 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.582 8.301 8.867 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.307 6.997 7.688 1.00 0.00 H new ATOM 192 N SER P 10 -1.695 10.858 6.409 1.00 0.00 N ATOM 193 CA SER P 10 -2.375 11.654 5.372 1.00 0.00 C ATOM 194 C SER P 10 -1.801 11.469 3.957 1.00 0.00 C ATOM 195 O SER P 10 -2.383 11.977 3.001 1.00 0.00 O ATOM 196 CB SER P 10 -2.357 13.141 5.735 1.00 0.00 C ATOM 197 OG SER P 10 -2.761 13.348 7.083 1.00 0.00 O ATOM 0 H SER P 10 -1.237 11.427 7.121 1.00 0.00 H new ATOM 0 HA SER P 10 -3.398 11.278 5.347 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.354 13.541 5.588 1.00 0.00 H new ATOM 0 HB3 SER P 10 -3.020 13.689 5.066 1.00 0.00 H new ATOM 0 HG SER P 10 -2.738 14.306 7.288 1.00 0.00 H new ATOM 203 N GLN P 11 -0.689 10.739 3.797 1.00 0.00 N ATOM 204 CA GLN P 11 -0.172 10.300 2.498 1.00 0.00 C ATOM 205 C GLN P 11 -0.712 8.907 2.124 1.00 0.00 C ATOM 206 O GLN P 11 -1.177 8.710 1.001 1.00 0.00 O ATOM 207 CB GLN P 11 1.364 10.350 2.527 1.00 0.00 C ATOM 208 CG GLN P 11 1.963 10.219 1.121 1.00 0.00 C ATOM 209 CD GLN P 11 3.490 10.287 1.145 1.00 0.00 C ATOM 210 OE1 GLN P 11 4.187 9.281 1.127 1.00 0.00 O ATOM 211 NE2 GLN P 11 4.074 11.468 1.200 1.00 0.00 N ATOM 0 H GLN P 11 -0.115 10.433 4.582 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.521 10.975 1.717 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.689 11.289 2.975 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.742 9.547 3.160 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.648 9.274 0.679 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.574 11.014 0.485 1.00 0.00 H new ATOM 0 HE21 GLN P 11 3.508 12.317 1.216 1.00 0.00 H new ATOM 0 HE22 GLN P 11 5.092 11.533 1.227 1.00 0.00 H new ATOM 220 N GLN P 12 -0.733 7.952 3.065 1.00 0.00 N ATOM 221 CA GLN P 12 -1.232 6.586 2.832 1.00 0.00 C ATOM 222 C GLN P 12 -2.728 6.581 2.499 1.00 0.00 C ATOM 223 O GLN P 12 -3.159 5.928 1.549 1.00 0.00 O ATOM 224 CB GLN P 12 -0.988 5.726 4.080 1.00 0.00 C ATOM 225 CG GLN P 12 0.501 5.460 4.321 1.00 0.00 C ATOM 226 CD GLN P 12 0.756 4.718 5.629 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.066 4.883 6.624 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.762 3.875 5.671 1.00 0.00 N ATOM 0 H GLN P 12 -0.402 8.106 4.017 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.691 6.175 1.980 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.411 6.226 4.951 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.512 4.776 3.972 1.00 0.00 H new ATOM 0 HG2 GLN P 12 0.902 4.877 3.492 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.039 6.408 4.334 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.342 3.732 4.844 1.00 0.00 H new ATOM 0 HE22 GLN P 12 1.963 3.363 6.530 1.00 0.00 H new ATOM 237 N LEU P 13 -3.511 7.364 3.248 1.00 0.00 N ATOM 238 CA LEU P 13 -4.963 7.504 3.087 1.00 0.00 C ATOM 239 C LEU P 13 -5.364 7.987 1.684 1.00 0.00 C ATOM 240 O LEU P 13 -6.412 7.593 1.173 1.00 0.00 O ATOM 241 CB LEU P 13 -5.470 8.493 4.149 1.00 0.00 C ATOM 242 CG LEU P 13 -5.323 7.986 5.598 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.499 9.136 6.585 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.327 6.881 5.908 1.00 0.00 C ATOM 0 H LEU P 13 -3.141 7.936 4.007 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.417 6.521 3.215 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -4.925 9.432 4.046 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.520 8.711 3.956 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.320 7.573 5.701 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.392 8.761 7.603 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.741 9.896 6.397 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.490 9.573 6.461 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.195 6.548 6.937 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.340 7.262 5.777 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.165 6.042 5.231 1.00 0.00 H new ATOM 256 N GLN P 14 -4.518 8.803 1.048 1.00 0.00 N ATOM 257 CA GLN P 14 -4.751 9.306 -0.309 1.00 0.00 C ATOM 258 C GLN P 14 -4.509 8.234 -1.374 1.00 0.00 C ATOM 259 O GLN P 14 -5.286 8.136 -2.320 1.00 0.00 O ATOM 260 CB GLN P 14 -3.897 10.555 -0.579 1.00 0.00 C ATOM 261 CG GLN P 14 -4.297 11.742 0.307 1.00 0.00 C ATOM 262 CD GLN P 14 -5.758 12.141 0.111 1.00 0.00 C ATOM 263 OE1 GLN P 14 -6.154 12.675 -0.918 1.00 0.00 O ATOM 264 NE2 GLN P 14 -6.619 11.838 1.060 1.00 0.00 N ATOM 0 H GLN P 14 -3.647 9.135 1.463 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.803 9.584 -0.374 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.847 10.317 -0.410 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -3.995 10.839 -1.627 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -4.129 11.485 1.353 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -3.656 12.594 0.081 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -6.296 11.393 1.919 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -7.609 12.048 0.936 1.00 0.00 H new ATOM 273 N GLU P 15 -3.494 7.381 -1.209 1.00 0.00 N ATOM 274 CA GLU P 15 -3.265 6.254 -2.127 1.00 0.00 C ATOM 275 C GLU P 15 -4.344 5.174 -1.981 1.00 0.00 C ATOM 276 O GLU P 15 -4.780 4.595 -2.977 1.00 0.00 O ATOM 277 CB GLU P 15 -1.860 5.664 -1.932 1.00 0.00 C ATOM 278 CG GLU P 15 -0.727 6.699 -2.040 1.00 0.00 C ATOM 279 CD GLU P 15 -0.779 7.577 -3.311 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.138 7.080 -4.406 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.433 8.781 -3.227 1.00 0.00 O ATOM 0 H GLU P 15 -2.816 7.447 -0.450 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.332 6.641 -3.144 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.810 5.186 -0.953 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.698 4.884 -2.676 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.760 7.347 -1.164 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.229 6.176 -2.014 1.00 0.00 H new ATOM 288 N LEU P 16 -4.840 4.963 -0.756 1.00 0.00 N ATOM 289 CA LEU P 16 -5.953 4.064 -0.461 1.00 0.00 C ATOM 290 C LEU P 16 -7.261 4.563 -1.093 1.00 0.00 C ATOM 291 O LEU P 16 -7.890 3.824 -1.849 1.00 0.00 O ATOM 292 CB LEU P 16 -6.069 3.915 1.064 1.00 0.00 C ATOM 293 CG LEU P 16 -4.929 3.078 1.676 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.769 3.393 3.159 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.202 1.584 1.517 1.00 0.00 C ATOM 0 H LEU P 16 -4.468 5.425 0.074 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.761 3.085 -0.901 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.071 4.905 1.521 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.024 3.450 1.306 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.013 3.335 1.145 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -3.959 2.792 3.573 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.536 4.451 3.283 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.697 3.162 3.682 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.383 1.016 1.957 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.133 1.329 2.022 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.285 1.340 0.458 1.00 0.00 H new ATOM 307 N GLU P 17 -7.650 5.824 -0.874 1.00 0.00 N ATOM 308 CA GLU P 17 -8.903 6.341 -1.449 1.00 0.00 C ATOM 309 C GLU P 17 -8.845 6.648 -2.952 1.00 0.00 C ATOM 310 O GLU P 17 -9.893 6.687 -3.598 1.00 0.00 O ATOM 311 CB GLU P 17 -9.506 7.475 -0.612 1.00 0.00 C ATOM 312 CG GLU P 17 -8.987 8.900 -0.850 1.00 0.00 C ATOM 313 CD GLU P 17 -9.693 9.921 0.075 1.00 0.00 C ATOM 314 OE1 GLU P 17 -10.759 9.600 0.660 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.192 11.063 0.211 1.00 0.00 O ATOM 0 H GLU P 17 -7.128 6.497 -0.313 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.604 5.508 -1.389 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.583 7.479 -0.781 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.350 7.234 0.439 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.912 8.931 -0.675 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -9.148 9.178 -1.891 1.00 0.00 H new ATOM 322 N ALA P 18 -7.649 6.793 -3.527 1.00 0.00 N ATOM 323 CA ALA P 18 -7.451 6.869 -4.977 1.00 0.00 C ATOM 324 C ALA P 18 -7.530 5.484 -5.644 1.00 0.00 C ATOM 325 O ALA P 18 -8.257 5.316 -6.625 1.00 0.00 O ATOM 326 CB ALA P 18 -6.121 7.568 -5.280 1.00 0.00 C ATOM 0 H ALA P 18 -6.782 6.862 -2.994 1.00 0.00 H new ATOM 0 HA ALA P 18 -8.262 7.459 -5.404 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.976 7.623 -6.359 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -6.136 8.575 -4.864 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.303 7.003 -4.833 1.00 0.00 H new ATOM 332 N THR P 19 -6.848 4.464 -5.108 1.00 0.00 N ATOM 333 CA THR P 19 -6.884 3.106 -5.690 1.00 0.00 C ATOM 334 C THR P 19 -8.252 2.430 -5.509 1.00 0.00 C ATOM 335 O THR P 19 -8.697 1.670 -6.369 1.00 0.00 O ATOM 336 CB THR P 19 -5.712 2.250 -5.185 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.442 1.252 -6.145 1.00 0.00 O ATOM 338 CG2 THR P 19 -5.958 1.570 -3.839 1.00 0.00 C ATOM 0 H THR P 19 -6.265 4.547 -4.275 1.00 0.00 H new ATOM 0 HA THR P 19 -6.752 3.206 -6.767 1.00 0.00 H new ATOM 0 HB THR P 19 -4.874 2.931 -5.038 1.00 0.00 H new ATOM 0 HG1 THR P 19 -4.695 0.697 -5.839 1.00 0.00 H new ATOM 0 HG21 THR P 19 -5.080 0.987 -3.560 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.148 2.327 -3.078 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.822 0.910 -3.917 1.00 0.00 H new ATOM 346 N PHE P 20 -8.993 2.816 -4.465 1.00 0.00 N ATOM 347 CA PHE P 20 -10.399 2.461 -4.227 1.00 0.00 C ATOM 348 C PHE P 20 -11.316 2.835 -5.403 1.00 0.00 C ATOM 349 O PHE P 20 -12.296 2.136 -5.657 1.00 0.00 O ATOM 350 CB PHE P 20 -10.845 3.150 -2.923 1.00 0.00 C ATOM 351 CG PHE P 20 -12.321 3.095 -2.552 1.00 0.00 C ATOM 352 CD1 PHE P 20 -13.032 1.879 -2.565 1.00 0.00 C ATOM 353 CD2 PHE P 20 -12.981 4.273 -2.147 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.391 1.843 -2.199 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.340 4.239 -1.785 1.00 0.00 C ATOM 356 CZ PHE P 20 -15.046 3.023 -1.811 1.00 0.00 C ATOM 0 H PHE P 20 -8.613 3.411 -3.729 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.481 1.378 -4.133 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.278 2.710 -2.103 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.555 4.199 -2.984 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -12.531 0.968 -2.858 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.440 5.207 -2.114 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -14.930 0.907 -2.217 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -14.842 5.148 -1.487 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.089 2.997 -1.533 1.00 0.00 H new ATOM 366 N GLN P 21 -10.985 3.882 -6.172 1.00 0.00 N ATOM 367 CA GLN P 21 -11.791 4.299 -7.325 1.00 0.00 C ATOM 368 C GLN P 21 -11.668 3.346 -8.526 1.00 0.00 C ATOM 369 O GLN P 21 -12.656 3.105 -9.224 1.00 0.00 O ATOM 370 CB GLN P 21 -11.411 5.724 -7.765 1.00 0.00 C ATOM 371 CG GLN P 21 -11.447 6.797 -6.669 1.00 0.00 C ATOM 372 CD GLN P 21 -12.725 6.786 -5.835 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.841 6.762 -6.337 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.603 6.798 -4.529 1.00 0.00 N ATOM 0 H GLN P 21 -10.158 4.458 -6.013 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.829 4.273 -6.992 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -10.406 5.697 -8.187 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -12.085 6.028 -8.566 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.592 6.656 -6.008 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -11.334 7.778 -7.131 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.676 6.818 -4.104 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.435 6.787 -3.939 1.00 0.00 H new ATOM 383 N ARG P 22 -10.468 2.792 -8.762 1.00 0.00 N ATOM 384 CA ARG P 22 -10.188 1.820 -9.840 1.00 0.00 C ATOM 385 C ARG P 22 -10.401 0.361 -9.424 1.00 0.00 C ATOM 386 O ARG P 22 -10.659 -0.484 -10.281 1.00 0.00 O ATOM 387 CB ARG P 22 -8.782 2.050 -10.426 1.00 0.00 C ATOM 388 CG ARG P 22 -7.633 1.912 -9.410 1.00 0.00 C ATOM 389 CD ARG P 22 -6.248 2.031 -10.056 1.00 0.00 C ATOM 390 NE ARG P 22 -5.994 3.384 -10.595 1.00 0.00 N ATOM 391 CZ ARG P 22 -4.926 3.773 -11.271 1.00 0.00 C ATOM 392 NH1 ARG P 22 -3.938 2.963 -11.534 1.00 0.00 N ATOM 393 NH2 ARG P 22 -4.828 4.998 -11.700 1.00 0.00 N ATOM 0 H ARG P 22 -9.646 3.009 -8.199 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.925 2.003 -10.622 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.620 1.339 -11.236 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -8.744 3.047 -10.864 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.738 2.680 -8.644 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.713 0.948 -8.908 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -5.483 1.787 -9.318 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -6.161 1.300 -10.860 1.00 0.00 H new ATOM 0 HE ARG P 22 -6.714 4.087 -10.429 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -3.974 1.995 -11.215 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -3.130 3.298 -12.058 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -5.578 5.665 -11.515 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -4.001 5.291 -12.221 1.00 0.00 H new ATOM 407 N ASN P 23 -10.320 0.069 -8.126 1.00 0.00 N ATOM 408 CA ASN P 23 -10.536 -1.254 -7.547 1.00 0.00 C ATOM 409 C ASN P 23 -11.346 -1.125 -6.249 1.00 0.00 C ATOM 410 O ASN P 23 -10.804 -0.773 -5.204 1.00 0.00 O ATOM 411 CB ASN P 23 -9.170 -1.928 -7.313 1.00 0.00 C ATOM 412 CG ASN P 23 -9.308 -3.389 -6.906 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.381 -3.893 -6.606 1.00 0.00 O ATOM 414 ND2 ASN P 23 -8.220 -4.123 -6.905 1.00 0.00 N ATOM 0 H ASN P 23 -10.094 0.774 -7.424 1.00 0.00 H new ATOM 0 HA ASN P 23 -11.111 -1.881 -8.228 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.574 -1.862 -8.223 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.629 -1.387 -6.537 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.271 -5.110 -6.655 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.323 -3.706 -7.155 1.00 0.00 H new ATOM 421 N HIS P 24 -12.645 -1.425 -6.307 1.00 0.00 N ATOM 422 CA HIS P 24 -13.559 -1.282 -5.165 1.00 0.00 C ATOM 423 C HIS P 24 -13.482 -2.466 -4.179 1.00 0.00 C ATOM 424 O HIS P 24 -14.052 -2.392 -3.090 1.00 0.00 O ATOM 425 CB HIS P 24 -14.992 -1.059 -5.686 1.00 0.00 C ATOM 426 CG HIS P 24 -15.247 0.308 -6.289 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.196 1.226 -5.824 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.622 0.847 -7.378 1.00 0.00 C ATOM 429 CE1 HIS P 24 -16.103 2.299 -6.629 1.00 0.00 C ATOM 430 NE2 HIS P 24 -15.167 2.096 -7.571 1.00 0.00 N ATOM 0 H HIS P 24 -13.098 -1.776 -7.151 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.247 -0.411 -4.589 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.212 -1.818 -6.437 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.690 -1.213 -4.863 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.849 0.382 -7.973 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -16.696 3.196 -6.532 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -14.905 2.755 -8.304 1.00 0.00 H new ATOM 438 N TYR P 25 -12.797 -3.556 -4.550 1.00 0.00 N ATOM 439 CA TYR P 25 -12.746 -4.818 -3.798 1.00 0.00 C ATOM 440 C TYR P 25 -11.414 -5.580 -4.023 1.00 0.00 C ATOM 441 O TYR P 25 -11.406 -6.670 -4.607 1.00 0.00 O ATOM 442 CB TYR P 25 -14.009 -5.659 -4.108 1.00 0.00 C ATOM 443 CG TYR P 25 -14.440 -5.741 -5.568 1.00 0.00 C ATOM 444 CD1 TYR P 25 -15.343 -4.787 -6.083 1.00 0.00 C ATOM 445 CD2 TYR P 25 -13.969 -6.771 -6.407 1.00 0.00 C ATOM 446 CE1 TYR P 25 -15.742 -4.838 -7.432 1.00 0.00 C ATOM 447 CE2 TYR P 25 -14.367 -6.828 -7.757 1.00 0.00 C ATOM 448 CZ TYR P 25 -15.251 -5.858 -8.276 1.00 0.00 C ATOM 449 OH TYR P 25 -15.642 -5.903 -9.580 1.00 0.00 O ATOM 0 H TYR P 25 -12.246 -3.585 -5.408 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.757 -4.599 -2.730 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.839 -6.673 -3.747 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.839 -5.250 -3.531 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -15.731 -4.012 -5.438 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -13.299 -7.521 -6.013 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -16.424 -4.097 -7.822 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -13.995 -7.615 -8.396 1.00 0.00 H new ATOM 0 HH TYR P 25 -15.213 -6.664 -10.024 1.00 0.00 H new ATOM 459 N PRO P 26 -10.263 -5.033 -3.577 1.00 0.00 N ATOM 460 CA PRO P 26 -8.960 -5.672 -3.749 1.00 0.00 C ATOM 461 C PRO P 26 -8.826 -6.971 -2.934 1.00 0.00 C ATOM 462 O PRO P 26 -9.481 -7.173 -1.905 1.00 0.00 O ATOM 463 CB PRO P 26 -7.929 -4.611 -3.351 1.00 0.00 C ATOM 464 CG PRO P 26 -8.677 -3.801 -2.297 1.00 0.00 C ATOM 465 CD PRO P 26 -10.107 -3.786 -2.841 1.00 0.00 C ATOM 0 HA PRO P 26 -8.811 -5.997 -4.779 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -7.020 -5.059 -2.949 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.632 -3.996 -4.200 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.622 -4.267 -1.313 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.271 -2.794 -2.196 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.833 -3.716 -2.031 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.270 -2.926 -3.490 1.00 0.00 H new ATOM 473 N ASP P 27 -7.933 -7.842 -3.395 1.00 0.00 N ATOM 474 CA ASP P 27 -7.667 -9.196 -2.885 1.00 0.00 C ATOM 475 C ASP P 27 -6.227 -9.302 -2.369 1.00 0.00 C ATOM 476 O ASP P 27 -5.458 -8.358 -2.515 1.00 0.00 O ATOM 477 CB ASP P 27 -7.937 -10.208 -4.015 1.00 0.00 C ATOM 478 CG ASP P 27 -7.995 -11.682 -3.566 1.00 0.00 C ATOM 479 OD1 ASP P 27 -8.157 -11.952 -2.352 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.866 -12.574 -4.435 1.00 0.00 O ATOM 0 H ASP P 27 -7.333 -7.612 -4.187 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.326 -9.416 -2.045 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.882 -9.952 -4.494 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -7.158 -10.104 -4.770 1.00 0.00 H new ATOM 485 N MET P 28 -5.811 -10.439 -1.808 1.00 0.00 N ATOM 486 CA MET P 28 -4.453 -10.622 -1.265 1.00 0.00 C ATOM 487 C MET P 28 -3.327 -10.205 -2.235 1.00 0.00 C ATOM 488 O MET P 28 -2.279 -9.745 -1.786 1.00 0.00 O ATOM 489 CB MET P 28 -4.247 -12.076 -0.809 1.00 0.00 C ATOM 490 CG MET P 28 -4.291 -13.100 -1.956 1.00 0.00 C ATOM 491 SD MET P 28 -3.673 -14.748 -1.527 1.00 0.00 S ATOM 492 CE MET P 28 -1.889 -14.403 -1.594 1.00 0.00 C ATOM 0 H MET P 28 -6.404 -11.264 -1.715 1.00 0.00 H new ATOM 0 HA MET P 28 -4.382 -9.949 -0.410 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.286 -12.155 -0.301 1.00 0.00 H new ATOM 0 HB3 MET P 28 -5.015 -12.330 -0.078 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.320 -13.192 -2.303 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.707 -12.714 -2.791 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.417 -15.067 -2.318 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.730 -13.367 -1.894 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.449 -14.568 -0.610 1.00 0.00 H new ATOM 502 N SER P 29 -3.542 -10.314 -3.552 1.00 0.00 N ATOM 503 CA SER P 29 -2.554 -9.926 -4.568 1.00 0.00 C ATOM 504 C SER P 29 -2.579 -8.420 -4.867 1.00 0.00 C ATOM 505 O SER P 29 -1.527 -7.782 -4.949 1.00 0.00 O ATOM 506 CB SER P 29 -2.771 -10.719 -5.862 1.00 0.00 C ATOM 507 OG SER P 29 -2.719 -12.116 -5.606 1.00 0.00 O ATOM 0 H SER P 29 -4.411 -10.676 -3.945 1.00 0.00 H new ATOM 0 HA SER P 29 -1.572 -10.162 -4.157 1.00 0.00 H new ATOM 0 HB2 SER P 29 -3.736 -10.459 -6.297 1.00 0.00 H new ATOM 0 HB3 SER P 29 -2.009 -10.449 -6.593 1.00 0.00 H new ATOM 0 HG SER P 29 -2.861 -12.607 -6.442 1.00 0.00 H new ATOM 513 N THR P 30 -3.771 -7.823 -4.994 1.00 0.00 N ATOM 514 CA THR P 30 -3.946 -6.388 -5.294 1.00 0.00 C ATOM 515 C THR P 30 -3.754 -5.497 -4.067 1.00 0.00 C ATOM 516 O THR P 30 -3.164 -4.427 -4.187 1.00 0.00 O ATOM 517 CB THR P 30 -5.291 -6.090 -5.976 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.302 -6.991 -5.588 1.00 0.00 O ATOM 519 CG2 THR P 30 -5.176 -6.197 -7.496 1.00 0.00 C ATOM 0 H THR P 30 -4.653 -8.324 -4.891 1.00 0.00 H new ATOM 0 HA THR P 30 -3.153 -6.143 -6.001 1.00 0.00 H new ATOM 0 HB THR P 30 -5.552 -5.078 -5.667 1.00 0.00 H new ATOM 0 HG1 THR P 30 -7.138 -6.761 -6.045 1.00 0.00 H new ATOM 0 HG21 THR P 30 -6.143 -5.981 -7.950 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.438 -5.481 -7.856 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.865 -7.206 -7.767 1.00 0.00 H new ATOM 527 N ARG P 31 -4.153 -5.944 -2.871 1.00 0.00 N ATOM 528 CA ARG P 31 -3.834 -5.290 -1.590 1.00 0.00 C ATOM 529 C ARG P 31 -2.324 -5.157 -1.393 1.00 0.00 C ATOM 530 O ARG P 31 -1.847 -4.077 -1.063 1.00 0.00 O ATOM 531 CB ARG P 31 -4.403 -6.110 -0.422 1.00 0.00 C ATOM 532 CG ARG P 31 -5.934 -6.136 -0.335 1.00 0.00 C ATOM 533 CD ARG P 31 -6.358 -7.227 0.649 1.00 0.00 C ATOM 534 NE ARG P 31 -7.756 -7.633 0.441 1.00 0.00 N ATOM 535 CZ ARG P 31 -8.281 -8.795 0.770 1.00 0.00 C ATOM 536 NH1 ARG P 31 -7.630 -9.703 1.439 1.00 0.00 N ATOM 537 NH2 ARG P 31 -9.494 -9.067 0.386 1.00 0.00 N ATOM 0 H ARG P 31 -4.718 -6.786 -2.761 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.281 -4.296 -1.612 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.041 -7.135 -0.507 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.008 -5.708 0.511 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.309 -5.167 -0.007 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.364 -6.328 -1.318 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -5.707 -8.093 0.535 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -6.232 -6.866 1.670 1.00 0.00 H new ATOM 0 HE ARG P 31 -8.376 -6.952 0.002 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -6.669 -9.529 1.732 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -8.081 -10.588 1.670 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -10.021 -8.385 -0.160 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -9.918 -9.962 0.631 1.00 0.00 H new ATOM 551 N GLU P 32 -1.560 -6.224 -1.634 1.00 0.00 N ATOM 552 CA GLU P 32 -0.096 -6.164 -1.574 1.00 0.00 C ATOM 553 C GLU P 32 0.461 -5.189 -2.619 1.00 0.00 C ATOM 554 O GLU P 32 1.309 -4.366 -2.289 1.00 0.00 O ATOM 555 CB GLU P 32 0.527 -7.557 -1.757 1.00 0.00 C ATOM 556 CG GLU P 32 0.382 -8.408 -0.488 1.00 0.00 C ATOM 557 CD GLU P 32 1.011 -9.815 -0.602 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.700 -10.132 -1.603 1.00 0.00 O ATOM 559 OE2 GLU P 32 0.853 -10.619 0.351 1.00 0.00 O ATOM 0 H GLU P 32 -1.931 -7.143 -1.873 1.00 0.00 H new ATOM 0 HA GLU P 32 0.175 -5.797 -0.584 1.00 0.00 H new ATOM 0 HB2 GLU P 32 0.047 -8.065 -2.594 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.582 -7.455 -2.009 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.845 -7.880 0.346 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.677 -8.512 -0.251 1.00 0.00 H new ATOM 566 N GLU P 33 -0.065 -5.204 -3.847 1.00 0.00 N ATOM 567 CA GLU P 33 0.374 -4.301 -4.920 1.00 0.00 C ATOM 568 C GLU P 33 0.264 -2.806 -4.565 1.00 0.00 C ATOM 569 O GLU P 33 1.103 -2.034 -5.025 1.00 0.00 O ATOM 570 CB GLU P 33 -0.390 -4.632 -6.215 1.00 0.00 C ATOM 571 CG GLU P 33 0.035 -3.761 -7.404 1.00 0.00 C ATOM 572 CD GLU P 33 -0.550 -4.298 -8.724 1.00 0.00 C ATOM 573 OE1 GLU P 33 -1.709 -3.954 -9.064 1.00 0.00 O ATOM 574 OE2 GLU P 33 0.147 -5.060 -9.437 1.00 0.00 O ATOM 0 H GLU P 33 -0.809 -5.843 -4.128 1.00 0.00 H new ATOM 0 HA GLU P 33 1.440 -4.474 -5.067 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.231 -5.681 -6.466 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.459 -4.504 -6.042 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.299 -2.736 -7.245 1.00 0.00 H new ATOM 0 HG3 GLU P 33 1.123 -3.735 -7.469 1.00 0.00 H new ATOM 581 N ILE P 34 -0.693 -2.383 -3.726 1.00 0.00 N ATOM 582 CA ILE P 34 -0.759 -0.998 -3.213 1.00 0.00 C ATOM 583 C ILE P 34 0.065 -0.817 -1.927 1.00 0.00 C ATOM 584 O ILE P 34 0.652 0.243 -1.711 1.00 0.00 O ATOM 585 CB ILE P 34 -2.218 -0.468 -3.099 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.936 -0.760 -1.763 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.090 -0.986 -4.258 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.728 0.328 -0.699 1.00 0.00 C ATOM 0 H ILE P 34 -1.442 -2.985 -3.383 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.285 -0.362 -3.960 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.101 0.615 -3.148 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.004 -0.872 -1.952 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.580 -1.712 -1.370 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.104 -0.599 -4.152 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.671 -0.650 -5.207 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.113 -2.076 -4.237 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.262 0.054 0.211 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.664 0.425 -0.481 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.110 1.279 -1.071 1.00 0.00 H new ATOM 600 N ALA P 35 0.155 -1.848 -1.080 1.00 0.00 N ATOM 601 CA ALA P 35 0.836 -1.800 0.217 1.00 0.00 C ATOM 602 C ALA P 35 2.371 -1.707 0.081 1.00 0.00 C ATOM 603 O ALA P 35 3.055 -1.118 0.925 1.00 0.00 O ATOM 604 CB ALA P 35 0.424 -3.044 1.011 1.00 0.00 C ATOM 0 H ALA P 35 -0.254 -2.760 -1.283 1.00 0.00 H new ATOM 0 HA ALA P 35 0.535 -0.894 0.742 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.917 -3.035 1.983 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.657 -3.044 1.152 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.718 -3.939 0.463 1.00 0.00 H new ATOM 610 N VAL P 36 2.895 -2.265 -1.013 1.00 0.00 N ATOM 611 CA VAL P 36 4.319 -2.446 -1.338 1.00 0.00 C ATOM 612 C VAL P 36 5.114 -1.137 -1.405 1.00 0.00 C ATOM 613 O VAL P 36 6.290 -1.119 -1.035 1.00 0.00 O ATOM 614 CB VAL P 36 4.389 -3.254 -2.658 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.563 -2.953 -3.592 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.407 -4.754 -2.337 1.00 0.00 C ATOM 0 H VAL P 36 2.294 -2.630 -1.752 1.00 0.00 H new ATOM 0 HA VAL P 36 4.803 -2.992 -0.528 1.00 0.00 H new ATOM 0 HB VAL P 36 3.500 -2.940 -3.204 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.495 -3.585 -4.478 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.531 -1.905 -3.890 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.501 -3.154 -3.074 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.456 -5.324 -3.265 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.278 -4.984 -1.723 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.500 -5.021 -1.795 1.00 0.00 H new ATOM 626 N TRP P 37 4.483 -0.040 -1.830 1.00 0.00 N ATOM 627 CA TRP P 37 5.104 1.286 -1.970 1.00 0.00 C ATOM 628 C TRP P 37 4.505 2.342 -1.026 1.00 0.00 C ATOM 629 O TRP P 37 4.854 3.522 -1.103 1.00 0.00 O ATOM 630 CB TRP P 37 5.081 1.713 -3.444 1.00 0.00 C ATOM 631 CG TRP P 37 3.767 1.545 -4.134 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.322 0.395 -4.683 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.695 2.515 -4.321 1.00 0.00 C ATOM 634 NE1 TRP P 37 2.040 0.571 -5.146 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.592 1.857 -4.945 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.546 3.882 -4.013 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.383 2.515 -5.219 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.346 4.558 -4.306 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.263 3.877 -4.895 1.00 0.00 C ATOM 0 H TRP P 37 3.498 -0.046 -2.095 1.00 0.00 H new ATOM 0 HA TRP P 37 6.144 1.206 -1.654 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.375 2.761 -3.507 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.833 1.138 -3.984 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.887 -0.523 -4.748 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.486 -0.164 -5.586 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.361 4.417 -3.547 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.441 1.983 -5.671 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.255 5.609 -4.077 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.659 4.401 -5.098 1.00 0.00 H new ATOM 650 N THR P 38 3.631 1.918 -0.107 1.00 0.00 N ATOM 651 CA THR P 38 2.961 2.783 0.883 1.00 0.00 C ATOM 652 C THR P 38 3.343 2.452 2.328 1.00 0.00 C ATOM 653 O THR P 38 2.796 3.047 3.250 1.00 0.00 O ATOM 654 CB THR P 38 1.437 2.786 0.691 1.00 0.00 C ATOM 655 OG1 THR P 38 0.923 1.483 0.787 1.00 0.00 O ATOM 656 CG2 THR P 38 1.052 3.327 -0.686 1.00 0.00 C ATOM 0 H THR P 38 3.360 0.938 -0.025 1.00 0.00 H new ATOM 0 HA THR P 38 3.325 3.793 0.696 1.00 0.00 H new ATOM 0 HB THR P 38 1.023 3.423 1.473 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.846 1.095 -0.110 1.00 0.00 H new ATOM 0 HG21 THR P 38 -0.033 3.316 -0.791 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.416 4.349 -0.790 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.498 2.702 -1.460 1.00 0.00 H new ATOM 664 N ASN P 39 4.309 1.549 2.547 1.00 0.00 N ATOM 665 CA ASN P 39 4.754 1.073 3.868 1.00 0.00 C ATOM 666 C ASN P 39 3.628 0.428 4.715 1.00 0.00 C ATOM 667 O ASN P 39 3.523 0.649 5.926 1.00 0.00 O ATOM 668 CB ASN P 39 5.535 2.191 4.590 1.00 0.00 C ATOM 669 CG ASN P 39 6.403 1.692 5.740 1.00 0.00 C ATOM 670 OD1 ASN P 39 6.725 0.519 5.870 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.847 2.584 6.598 1.00 0.00 N ATOM 0 H ASN P 39 4.822 1.113 1.781 1.00 0.00 H new ATOM 0 HA ASN P 39 5.442 0.242 3.713 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.168 2.705 3.866 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.827 2.926 4.974 1.00 0.00 H new ATOM 0 HD21 ASN P 39 7.455 2.296 7.365 1.00 0.00 H new ATOM 0 HD22 ASN P 39 6.583 3.564 6.497 1.00 0.00 H new ATOM 678 N LEU P 40 2.767 -0.355 4.059 1.00 0.00 N ATOM 679 CA LEU P 40 1.669 -1.128 4.657 1.00 0.00 C ATOM 680 C LEU P 40 1.847 -2.648 4.434 1.00 0.00 C ATOM 681 O LEU P 40 2.832 -3.101 3.844 1.00 0.00 O ATOM 682 CB LEU P 40 0.335 -0.610 4.069 1.00 0.00 C ATOM 683 CG LEU P 40 -0.021 0.853 4.391 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.342 1.208 3.712 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.192 1.082 5.891 1.00 0.00 C ATOM 0 H LEU P 40 2.817 -0.474 3.047 1.00 0.00 H new ATOM 0 HA LEU P 40 1.669 -0.986 5.738 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.369 -0.725 2.986 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.471 -1.248 4.432 1.00 0.00 H new ATOM 0 HG LEU P 40 0.797 1.476 4.030 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.600 2.243 3.936 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.242 1.085 2.634 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.129 0.550 4.081 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.442 2.127 6.073 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -0.993 0.446 6.267 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.738 0.837 6.405 1.00 0.00 H new ATOM 697 N THR P 41 0.871 -3.439 4.890 1.00 0.00 N ATOM 698 CA THR P 41 0.712 -4.876 4.588 1.00 0.00 C ATOM 699 C THR P 41 -0.744 -5.165 4.199 1.00 0.00 C ATOM 700 O THR P 41 -1.617 -4.327 4.429 1.00 0.00 O ATOM 701 CB THR P 41 1.207 -5.749 5.753 1.00 0.00 C ATOM 702 OG1 THR P 41 1.183 -7.108 5.374 1.00 0.00 O ATOM 703 CG2 THR P 41 0.376 -5.604 7.030 1.00 0.00 C ATOM 0 H THR P 41 0.137 -3.087 5.505 1.00 0.00 H new ATOM 0 HA THR P 41 1.337 -5.137 3.734 1.00 0.00 H new ATOM 0 HB THR P 41 2.218 -5.405 5.973 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.501 -7.661 6.118 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.786 -6.250 7.806 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.405 -4.568 7.367 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.656 -5.891 6.827 1.00 0.00 H new ATOM 711 N GLU P 42 -1.043 -6.328 3.611 1.00 0.00 N ATOM 712 CA GLU P 42 -2.370 -6.613 3.033 1.00 0.00 C ATOM 713 C GLU P 42 -3.511 -6.506 4.053 1.00 0.00 C ATOM 714 O GLU P 42 -4.610 -6.084 3.702 1.00 0.00 O ATOM 715 CB GLU P 42 -2.373 -7.965 2.297 1.00 0.00 C ATOM 716 CG GLU P 42 -2.722 -9.222 3.113 1.00 0.00 C ATOM 717 CD GLU P 42 -4.241 -9.454 3.275 1.00 0.00 C ATOM 718 OE1 GLU P 42 -4.965 -9.597 2.265 1.00 0.00 O ATOM 719 OE2 GLU P 42 -4.737 -9.563 4.420 1.00 0.00 O ATOM 0 H GLU P 42 -0.379 -7.097 3.520 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.565 -5.832 2.298 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -3.079 -7.895 1.470 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.385 -8.112 1.861 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -2.280 -10.093 2.629 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -2.268 -9.141 4.101 1.00 0.00 H new ATOM 726 N ALA P 43 -3.227 -6.815 5.319 1.00 0.00 N ATOM 727 CA ALA P 43 -4.181 -6.723 6.422 1.00 0.00 C ATOM 728 C ALA P 43 -4.599 -5.270 6.707 1.00 0.00 C ATOM 729 O ALA P 43 -5.773 -5.008 6.953 1.00 0.00 O ATOM 730 CB ALA P 43 -3.565 -7.394 7.656 1.00 0.00 C ATOM 0 H ALA P 43 -2.307 -7.143 5.611 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.098 -7.243 6.147 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.264 -7.334 8.490 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.353 -8.440 7.434 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.639 -6.885 7.922 1.00 0.00 H new ATOM 736 N ARG P 44 -3.676 -4.303 6.600 1.00 0.00 N ATOM 737 CA ARG P 44 -3.978 -2.863 6.714 1.00 0.00 C ATOM 738 C ARG P 44 -4.905 -2.410 5.594 1.00 0.00 C ATOM 739 O ARG P 44 -5.889 -1.726 5.857 1.00 0.00 O ATOM 740 CB ARG P 44 -2.685 -2.027 6.692 1.00 0.00 C ATOM 741 CG ARG P 44 -1.729 -2.291 7.866 1.00 0.00 C ATOM 742 CD ARG P 44 -2.322 -1.786 9.183 1.00 0.00 C ATOM 743 NE ARG P 44 -1.405 -2.014 10.316 1.00 0.00 N ATOM 744 CZ ARG P 44 -1.663 -1.785 11.593 1.00 0.00 C ATOM 745 NH1 ARG P 44 -2.805 -1.300 11.995 1.00 0.00 N ATOM 746 NH2 ARG P 44 -0.773 -2.057 12.503 1.00 0.00 N ATOM 0 H ARG P 44 -2.689 -4.497 6.430 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.481 -2.707 7.668 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.157 -2.225 5.759 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -2.952 -0.970 6.689 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.526 -3.359 7.941 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.775 -1.798 7.680 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -2.540 -0.721 9.100 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.269 -2.291 9.373 1.00 0.00 H new ATOM 0 HE ARG P 44 -0.481 -2.385 10.093 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -3.535 -1.084 11.316 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -2.968 -1.136 12.988 1.00 0.00 H new ATOM 0 HH21 ARG P 44 0.129 -2.449 12.233 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -0.978 -1.878 13.486 1.00 0.00 H new ATOM 760 N VAL P 45 -4.636 -2.846 4.361 1.00 0.00 N ATOM 761 CA VAL P 45 -5.491 -2.537 3.202 1.00 0.00 C ATOM 762 C VAL P 45 -6.869 -3.191 3.357 1.00 0.00 C ATOM 763 O VAL P 45 -7.883 -2.516 3.196 1.00 0.00 O ATOM 764 CB VAL P 45 -4.819 -2.949 1.879 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.577 -2.373 0.679 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.368 -2.459 1.799 1.00 0.00 C ATOM 0 H VAL P 45 -3.825 -3.421 4.134 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.632 -1.457 3.168 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.836 -4.039 1.852 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.083 -2.678 -0.244 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.601 -2.746 0.683 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.587 -1.285 0.743 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.931 -2.771 0.851 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.347 -1.371 1.868 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.794 -2.886 2.621 1.00 0.00 H new ATOM 776 N ARG P 46 -6.929 -4.464 3.771 1.00 0.00 N ATOM 777 CA ARG P 46 -8.173 -5.198 4.068 1.00 0.00 C ATOM 778 C ARG P 46 -9.020 -4.461 5.111 1.00 0.00 C ATOM 779 O ARG P 46 -10.200 -4.213 4.877 1.00 0.00 O ATOM 780 CB ARG P 46 -7.806 -6.621 4.534 1.00 0.00 C ATOM 781 CG ARG P 46 -9.024 -7.544 4.685 1.00 0.00 C ATOM 782 CD ARG P 46 -8.703 -8.783 5.537 1.00 0.00 C ATOM 783 NE ARG P 46 -7.659 -9.645 4.942 1.00 0.00 N ATOM 784 CZ ARG P 46 -7.743 -10.927 4.645 1.00 0.00 C ATOM 785 NH1 ARG P 46 -8.841 -11.621 4.752 1.00 0.00 N ATOM 786 NH2 ARG P 46 -6.681 -11.535 4.215 1.00 0.00 N ATOM 0 H ARG P 46 -6.092 -5.030 3.913 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.783 -5.262 3.167 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -7.111 -7.062 3.819 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.285 -6.560 5.489 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.844 -6.991 5.143 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.364 -7.860 3.699 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -8.379 -8.461 6.527 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -9.613 -9.367 5.674 1.00 0.00 H new ATOM 0 HE ARG P 46 -6.767 -9.194 4.737 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -9.697 -11.174 5.081 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -8.844 -12.611 4.507 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -5.806 -11.022 4.113 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -6.721 -12.526 3.979 1.00 0.00 H new ATOM 800 N VAL P 47 -8.413 -4.058 6.231 1.00 0.00 N ATOM 801 CA VAL P 47 -9.065 -3.291 7.311 1.00 0.00 C ATOM 802 C VAL P 47 -9.555 -1.931 6.816 1.00 0.00 C ATOM 803 O VAL P 47 -10.692 -1.552 7.106 1.00 0.00 O ATOM 804 CB VAL P 47 -8.102 -3.134 8.506 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.580 -2.116 9.551 1.00 0.00 C ATOM 806 CG2 VAL P 47 -7.940 -4.477 9.227 1.00 0.00 C ATOM 0 H VAL P 47 -7.431 -4.258 6.422 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.942 -3.847 7.642 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.164 -2.778 8.080 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -7.854 -2.058 10.362 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.682 -1.136 9.084 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.545 -2.430 9.950 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.259 -4.358 10.069 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.911 -4.814 9.590 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.535 -5.215 8.535 1.00 0.00 H new ATOM 816 N TRP P 48 -8.747 -1.207 6.038 1.00 0.00 N ATOM 817 CA TRP P 48 -9.127 0.105 5.515 1.00 0.00 C ATOM 818 C TRP P 48 -10.312 0.013 4.549 1.00 0.00 C ATOM 819 O TRP P 48 -11.292 0.731 4.721 1.00 0.00 O ATOM 820 CB TRP P 48 -7.921 0.779 4.859 1.00 0.00 C ATOM 821 CG TRP P 48 -8.159 2.217 4.529 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.816 3.266 5.310 1.00 0.00 C ATOM 823 CD2 TRP P 48 -8.819 2.791 3.357 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.195 4.442 4.696 1.00 0.00 N ATOM 825 CE2 TRP P 48 -8.810 4.211 3.486 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.416 2.257 2.195 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.353 5.058 2.510 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -9.993 3.093 1.223 1.00 0.00 C ATOM 829 CH2 TRP P 48 -9.973 4.487 1.385 1.00 0.00 C ATOM 0 H TRP P 48 -7.816 -1.513 5.755 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.455 0.721 6.352 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.063 0.703 5.527 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.664 0.241 3.947 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.321 3.194 6.267 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -8.039 5.370 5.090 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.430 1.187 2.050 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.296 6.131 2.620 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.454 2.660 0.347 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.435 5.122 0.644 1.00 0.00 H new ATOM 840 N PHE P 49 -10.288 -0.922 3.595 1.00 0.00 N ATOM 841 CA PHE P 49 -11.387 -1.159 2.648 1.00 0.00 C ATOM 842 C PHE P 49 -12.649 -1.741 3.318 1.00 0.00 C ATOM 843 O PHE P 49 -13.760 -1.543 2.814 1.00 0.00 O ATOM 844 CB PHE P 49 -10.883 -2.061 1.508 1.00 0.00 C ATOM 845 CG PHE P 49 -10.193 -1.321 0.372 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.871 -0.845 0.494 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.885 -1.112 -0.836 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.248 -0.172 -0.572 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.255 -0.457 -1.903 1.00 0.00 C ATOM 850 CZ PHE P 49 -8.943 0.021 -1.776 1.00 0.00 C ATOM 0 H PHE P 49 -9.494 -1.546 3.455 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.696 -0.196 2.243 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.189 -2.793 1.921 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.728 -2.617 1.102 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.331 -0.999 1.417 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.903 -1.457 -0.941 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.238 0.195 -0.465 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.786 -0.319 -2.833 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.470 0.535 -2.600 1.00 0.00 H new ATOM 860 N LYS P 50 -12.511 -2.413 4.469 1.00 0.00 N ATOM 861 CA LYS P 50 -13.634 -2.886 5.306 1.00 0.00 C ATOM 862 C LYS P 50 -14.281 -1.741 6.095 1.00 0.00 C ATOM 863 O LYS P 50 -15.503 -1.699 6.222 1.00 0.00 O ATOM 864 CB LYS P 50 -13.153 -4.035 6.212 1.00 0.00 C ATOM 865 CG LYS P 50 -14.313 -4.691 6.981 1.00 0.00 C ATOM 866 CD LYS P 50 -13.892 -5.948 7.760 1.00 0.00 C ATOM 867 CE LYS P 50 -12.915 -5.631 8.901 1.00 0.00 C ATOM 868 NZ LYS P 50 -12.615 -6.841 9.712 1.00 0.00 N ATOM 0 H LYS P 50 -11.598 -2.651 4.857 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.420 -3.273 4.658 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.649 -4.788 5.605 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.418 -3.653 6.921 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -14.735 -3.965 7.676 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.103 -4.955 6.278 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -14.779 -6.432 8.169 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -13.428 -6.658 7.075 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -11.990 -5.229 8.488 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -13.340 -4.858 9.542 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -11.952 -6.593 10.474 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -13.496 -7.209 10.125 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -12.187 -7.569 9.105 1.00 0.00 H new ATOM 882 N ASN P 51 -13.490 -0.772 6.560 1.00 0.00 N ATOM 883 CA ASN P 51 -14.012 0.476 7.129 1.00 0.00 C ATOM 884 C ASN P 51 -14.608 1.399 6.046 1.00 0.00 C ATOM 885 O ASN P 51 -15.674 1.981 6.252 1.00 0.00 O ATOM 886 CB ASN P 51 -12.906 1.182 7.934 1.00 0.00 C ATOM 887 CG ASN P 51 -12.723 0.583 9.316 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.298 1.037 10.295 1.00 0.00 O ATOM 889 ND2 ASN P 51 -11.932 -0.456 9.444 1.00 0.00 N ATOM 0 H ASN P 51 -12.472 -0.828 6.554 1.00 0.00 H new ATOM 0 HA ASN P 51 -14.831 0.230 7.804 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -11.966 1.119 7.386 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -13.149 2.240 8.029 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -11.797 -0.884 10.360 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.452 -0.835 8.628 1.00 0.00 H new