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= 0.314 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= 1.21 K(o=1.2,f=-4.1!) USER MOD Single : P 14 GLN : amide:sc= 0.777 K(o=0.78,f=-0.027) USER MOD Single : P 19 THR OG1 : rot -36:sc= 0.387 USER MOD Single : P 21 GLN : amide:sc= 0.986 K(o=0.99,f=-0.025) USER MOD Single : P 23 ASN : amide:sc= -0.13 K(o=-0.13,f=-3.1!) USER MOD Single : P 24 HIS : no HD1:sc= -0.0435 X(o=-0.043,f=-0.0041) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -118:sc= 0 (180deg=-0.0285) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 30 THR OG1 : rot 180:sc= 0.891 USER MOD Single : P 38 THR OG1 : rot -95:sc= 0.838 USER MOD Single : P 39 ASN : amide:sc= 0.581 K(o=0.58,f=0) USER MOD Single : P 41 THR OG1 : rot 180:sc= 0 USER MOD Single : P 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 ASN : amide:sc= 1.04 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 158 N PHE P 8 -2.708 4.904 10.224 1.00 0.00 N ATOM 159 CA PHE P 8 -2.377 5.405 8.886 1.00 0.00 C ATOM 160 C PHE P 8 -1.896 6.865 8.908 1.00 0.00 C ATOM 161 O PHE P 8 -2.232 7.634 9.813 1.00 0.00 O ATOM 162 CB PHE P 8 -3.587 5.267 7.953 1.00 0.00 C ATOM 163 CG PHE P 8 -4.120 3.855 7.789 1.00 0.00 C ATOM 164 CD1 PHE P 8 -5.090 3.353 8.679 1.00 0.00 C ATOM 165 CD2 PHE P 8 -3.656 3.044 6.737 1.00 0.00 C ATOM 166 CE1 PHE P 8 -5.583 2.045 8.525 1.00 0.00 C ATOM 167 CE2 PHE P 8 -4.160 1.740 6.574 1.00 0.00 C ATOM 168 CZ PHE P 8 -5.116 1.238 7.474 1.00 0.00 C ATOM 0 HA PHE P 8 -1.553 4.797 8.512 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.390 5.900 8.330 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.313 5.651 6.970 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -5.456 3.975 9.482 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -2.911 3.423 6.053 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -6.320 1.661 9.214 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -3.812 1.125 5.757 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.491 0.232 7.358 1.00 0.00 H new ATOM 178 N THR P 9 -1.149 7.265 7.876 1.00 0.00 N ATOM 179 CA THR P 9 -0.680 8.648 7.680 1.00 0.00 C ATOM 180 C THR P 9 -1.588 9.413 6.722 1.00 0.00 C ATOM 181 O THR P 9 -2.239 8.824 5.854 1.00 0.00 O ATOM 182 CB THR P 9 0.773 8.737 7.180 1.00 0.00 C ATOM 183 OG1 THR P 9 0.849 8.519 5.786 1.00 0.00 O ATOM 184 CG2 THR P 9 1.711 7.747 7.863 1.00 0.00 C ATOM 0 H THR P 9 -0.845 6.630 7.138 1.00 0.00 H new ATOM 0 HA THR P 9 -0.717 9.105 8.669 1.00 0.00 H new ATOM 0 HB THR P 9 1.096 9.747 7.431 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.783 8.583 5.495 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.718 7.865 7.463 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.722 7.938 8.936 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.364 6.730 7.679 1.00 0.00 H new ATOM 192 N SER P 10 -1.560 10.743 6.799 1.00 0.00 N ATOM 193 CA SER P 10 -2.290 11.628 5.880 1.00 0.00 C ATOM 194 C SER P 10 -1.862 11.504 4.408 1.00 0.00 C ATOM 195 O SER P 10 -2.540 12.063 3.548 1.00 0.00 O ATOM 196 CB SER P 10 -2.170 13.088 6.330 1.00 0.00 C ATOM 197 OG SER P 10 -2.435 13.221 7.720 1.00 0.00 O ATOM 0 H SER P 10 -1.025 11.246 7.507 1.00 0.00 H new ATOM 0 HA SER P 10 -3.328 11.299 5.927 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.168 13.458 6.111 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.868 13.704 5.763 1.00 0.00 H new ATOM 0 HG SER P 10 -2.350 14.162 7.981 1.00 0.00 H new ATOM 203 N GLN P 11 -0.784 10.764 4.104 1.00 0.00 N ATOM 204 CA GLN P 11 -0.341 10.427 2.745 1.00 0.00 C ATOM 205 C GLN P 11 -0.794 9.018 2.311 1.00 0.00 C ATOM 206 O GLN P 11 -1.269 8.855 1.187 1.00 0.00 O ATOM 207 CB GLN P 11 1.187 10.595 2.674 1.00 0.00 C ATOM 208 CG GLN P 11 1.717 10.513 1.235 1.00 0.00 C ATOM 209 CD GLN P 11 3.226 10.743 1.173 1.00 0.00 C ATOM 210 OE1 GLN P 11 4.025 9.815 1.129 1.00 0.00 O ATOM 211 NE2 GLN P 11 3.683 11.979 1.182 1.00 0.00 N ATOM 0 H GLN P 11 -0.177 10.371 4.824 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.812 11.108 2.037 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.465 11.556 3.107 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.663 9.823 3.279 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.481 9.535 0.816 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.210 11.255 0.618 1.00 0.00 H new ATOM 0 HE21 GLN P 11 3.032 12.763 1.218 1.00 0.00 H new ATOM 0 HE22 GLN P 11 4.688 12.151 1.153 1.00 0.00 H new ATOM 220 N GLN P 12 -0.728 8.009 3.192 1.00 0.00 N ATOM 221 CA GLN P 12 -1.172 6.633 2.893 1.00 0.00 C ATOM 222 C GLN P 12 -2.662 6.586 2.535 1.00 0.00 C ATOM 223 O GLN P 12 -3.065 5.938 1.568 1.00 0.00 O ATOM 224 CB GLN P 12 -0.945 5.735 4.116 1.00 0.00 C ATOM 225 CG GLN P 12 0.536 5.450 4.368 1.00 0.00 C ATOM 226 CD GLN P 12 0.753 4.652 5.650 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.026 4.764 6.627 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.761 3.814 5.689 1.00 0.00 N ATOM 0 H GLN P 12 -0.364 8.122 4.138 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.590 6.282 2.041 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.375 6.212 4.997 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.474 4.793 3.974 1.00 0.00 H new ATOM 0 HG2 GLN P 12 0.948 4.898 3.523 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.081 6.392 4.430 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.373 3.714 4.879 1.00 0.00 H new ATOM 0 HE22 GLN P 12 1.933 3.262 6.529 1.00 0.00 H new ATOM 237 N LEU P 13 -3.469 7.336 3.292 1.00 0.00 N ATOM 238 CA LEU P 13 -4.915 7.477 3.096 1.00 0.00 C ATOM 239 C LEU P 13 -5.285 7.970 1.687 1.00 0.00 C ATOM 240 O LEU P 13 -6.310 7.557 1.146 1.00 0.00 O ATOM 241 CB LEU P 13 -5.438 8.454 4.161 1.00 0.00 C ATOM 242 CG LEU P 13 -5.306 7.924 5.604 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.499 9.055 6.608 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.301 6.806 5.895 1.00 0.00 C ATOM 0 H LEU P 13 -3.123 7.879 4.083 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.378 6.495 3.198 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -4.894 9.395 4.077 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.486 8.673 3.958 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.301 7.515 5.704 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.403 8.663 7.621 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.742 9.822 6.442 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.490 9.490 6.480 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.173 6.463 6.922 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.317 7.179 5.761 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.126 5.976 5.211 1.00 0.00 H new ATOM 256 N GLN P 14 -4.430 8.796 1.075 1.00 0.00 N ATOM 257 CA GLN P 14 -4.643 9.332 -0.277 1.00 0.00 C ATOM 258 C GLN P 14 -4.510 8.237 -1.341 1.00 0.00 C ATOM 259 O GLN P 14 -5.312 8.171 -2.269 1.00 0.00 O ATOM 260 CB GLN P 14 -3.660 10.471 -0.598 1.00 0.00 C ATOM 261 CG GLN P 14 -3.545 11.549 0.486 1.00 0.00 C ATOM 262 CD GLN P 14 -4.869 12.204 0.874 1.00 0.00 C ATOM 263 OE1 GLN P 14 -5.770 12.418 0.072 1.00 0.00 O ATOM 264 NE2 GLN P 14 -5.021 12.563 2.131 1.00 0.00 N ATOM 0 H GLN P 14 -3.563 9.115 1.506 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.659 9.727 -0.297 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.673 10.042 -0.769 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -3.968 10.945 -1.530 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.100 11.105 1.376 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -2.860 12.323 0.139 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -4.276 12.388 2.805 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -5.884 13.016 2.431 1.00 0.00 H new ATOM 273 N GLU P 15 -3.526 7.346 -1.193 1.00 0.00 N ATOM 274 CA GLU P 15 -3.303 6.232 -2.122 1.00 0.00 C ATOM 275 C GLU P 15 -4.377 5.147 -1.974 1.00 0.00 C ATOM 276 O GLU P 15 -4.790 4.549 -2.969 1.00 0.00 O ATOM 277 CB GLU P 15 -1.894 5.648 -1.934 1.00 0.00 C ATOM 278 CG GLU P 15 -0.764 6.691 -2.012 1.00 0.00 C ATOM 279 CD GLU P 15 -0.820 7.596 -3.264 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.158 7.114 -4.372 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.499 8.803 -3.152 1.00 0.00 O ATOM 0 H GLU P 15 -2.858 7.376 -0.423 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.380 6.623 -3.137 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.846 5.148 -0.967 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.724 4.886 -2.695 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.803 7.319 -1.122 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.195 6.173 -1.995 1.00 0.00 H new ATOM 288 N LEU P 16 -4.894 4.949 -0.757 1.00 0.00 N ATOM 289 CA LEU P 16 -6.012 4.053 -0.473 1.00 0.00 C ATOM 290 C LEU P 16 -7.311 4.560 -1.121 1.00 0.00 C ATOM 291 O LEU P 16 -7.921 3.831 -1.900 1.00 0.00 O ATOM 292 CB LEU P 16 -6.136 3.895 1.051 1.00 0.00 C ATOM 293 CG LEU P 16 -4.991 3.064 1.662 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.835 3.374 3.147 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.250 1.567 1.497 1.00 0.00 C ATOM 0 H LEU P 16 -4.536 5.419 0.074 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.825 3.073 -0.911 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.149 4.882 1.514 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.089 3.420 1.286 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.077 3.332 1.132 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -4.022 2.777 3.560 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.610 4.433 3.276 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.762 3.134 3.668 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.426 1.005 1.937 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.180 1.301 1.999 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.328 1.326 0.437 1.00 0.00 H new ATOM 307 N GLU P 17 -7.703 5.822 -0.903 1.00 0.00 N ATOM 308 CA GLU P 17 -8.916 6.374 -1.533 1.00 0.00 C ATOM 309 C GLU P 17 -8.786 6.610 -3.049 1.00 0.00 C ATOM 310 O GLU P 17 -9.801 6.606 -3.745 1.00 0.00 O ATOM 311 CB GLU P 17 -9.423 7.624 -0.793 1.00 0.00 C ATOM 312 CG GLU P 17 -8.637 8.913 -1.066 1.00 0.00 C ATOM 313 CD GLU P 17 -9.269 10.108 -0.323 1.00 0.00 C ATOM 314 OE1 GLU P 17 -9.061 10.256 0.906 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.993 10.907 -0.966 1.00 0.00 O ATOM 0 H GLU P 17 -7.205 6.478 -0.301 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.675 5.598 -1.433 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.465 7.789 -1.066 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.401 7.425 0.278 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.602 8.787 -0.748 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.619 9.113 -2.137 1.00 0.00 H new ATOM 322 N ALA P 18 -7.569 6.762 -3.582 1.00 0.00 N ATOM 323 CA ALA P 18 -7.328 6.838 -5.026 1.00 0.00 C ATOM 324 C ALA P 18 -7.389 5.456 -5.697 1.00 0.00 C ATOM 325 O ALA P 18 -8.039 5.303 -6.732 1.00 0.00 O ATOM 326 CB ALA P 18 -5.987 7.534 -5.285 1.00 0.00 C ATOM 0 H ALA P 18 -6.720 6.836 -3.021 1.00 0.00 H new ATOM 0 HA ALA P 18 -8.125 7.428 -5.477 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.808 7.590 -6.359 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -6.013 8.541 -4.868 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.185 6.966 -4.813 1.00 0.00 H new ATOM 332 N THR P 19 -6.777 4.424 -5.106 1.00 0.00 N ATOM 333 CA THR P 19 -6.812 3.064 -5.673 1.00 0.00 C ATOM 334 C THR P 19 -8.181 2.387 -5.495 1.00 0.00 C ATOM 335 O THR P 19 -8.600 1.585 -6.328 1.00 0.00 O ATOM 336 CB THR P 19 -5.635 2.225 -5.160 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.286 1.301 -6.170 1.00 0.00 O ATOM 338 CG2 THR P 19 -5.919 1.490 -3.850 1.00 0.00 C ATOM 0 H THR P 19 -6.251 4.501 -4.236 1.00 0.00 H new ATOM 0 HA THR P 19 -6.684 3.147 -6.752 1.00 0.00 H new ATOM 0 HB THR P 19 -4.815 2.908 -4.936 1.00 0.00 H new ATOM 0 HG1 THR P 19 -6.096 1.000 -6.632 1.00 0.00 H new ATOM 0 HG21 THR P 19 -5.038 0.920 -3.554 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.161 2.214 -3.072 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.761 0.811 -3.989 1.00 0.00 H new ATOM 346 N PHE P 20 -8.947 2.811 -4.485 1.00 0.00 N ATOM 347 CA PHE P 20 -10.358 2.466 -4.287 1.00 0.00 C ATOM 348 C PHE P 20 -11.201 2.798 -5.530 1.00 0.00 C ATOM 349 O PHE P 20 -12.132 2.062 -5.851 1.00 0.00 O ATOM 350 CB PHE P 20 -10.883 3.195 -3.035 1.00 0.00 C ATOM 351 CG PHE P 20 -12.351 2.971 -2.705 1.00 0.00 C ATOM 352 CD1 PHE P 20 -13.347 3.730 -3.347 1.00 0.00 C ATOM 353 CD2 PHE P 20 -12.728 2.019 -1.738 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.707 3.516 -3.052 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.087 1.795 -1.449 1.00 0.00 C ATOM 356 CZ PHE P 20 -15.077 2.543 -2.108 1.00 0.00 C ATOM 0 H PHE P 20 -8.588 3.427 -3.756 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.444 1.390 -4.135 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.286 2.882 -2.178 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.718 4.265 -3.165 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -13.066 4.481 -4.070 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -11.969 1.457 -1.215 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -15.466 4.100 -3.551 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -14.369 1.049 -0.721 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.121 2.371 -1.889 1.00 0.00 H new ATOM 366 N GLN P 21 -10.851 3.856 -6.278 1.00 0.00 N ATOM 367 CA GLN P 21 -11.588 4.261 -7.480 1.00 0.00 C ATOM 368 C GLN P 21 -11.451 3.256 -8.639 1.00 0.00 C ATOM 369 O GLN P 21 -12.427 3.010 -9.352 1.00 0.00 O ATOM 370 CB GLN P 21 -11.135 5.653 -7.957 1.00 0.00 C ATOM 371 CG GLN P 21 -11.170 6.775 -6.913 1.00 0.00 C ATOM 372 CD GLN P 21 -12.481 6.865 -6.139 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.575 6.870 -6.690 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.416 6.930 -4.829 1.00 0.00 N ATOM 0 H GLN P 21 -10.051 4.452 -6.065 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.639 4.290 -7.192 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -10.116 5.570 -8.335 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -11.764 5.948 -8.797 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.353 6.625 -6.207 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -10.989 7.727 -7.412 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.509 6.926 -4.363 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.273 6.984 -4.278 1.00 0.00 H new ATOM 383 N ARG P 22 -10.262 2.658 -8.822 1.00 0.00 N ATOM 384 CA ARG P 22 -10.000 1.624 -9.847 1.00 0.00 C ATOM 385 C ARG P 22 -10.357 0.210 -9.382 1.00 0.00 C ATOM 386 O ARG P 22 -10.676 -0.645 -10.210 1.00 0.00 O ATOM 387 CB ARG P 22 -8.543 1.702 -10.350 1.00 0.00 C ATOM 388 CG ARG P 22 -7.484 1.440 -9.265 1.00 0.00 C ATOM 389 CD ARG P 22 -6.058 1.349 -9.814 1.00 0.00 C ATOM 390 NE ARG P 22 -5.530 2.668 -10.218 1.00 0.00 N ATOM 391 CZ ARG P 22 -4.760 3.472 -9.505 1.00 0.00 C ATOM 392 NH1 ARG P 22 -4.395 3.199 -8.283 1.00 0.00 N ATOM 393 NH2 ARG P 22 -4.333 4.590 -10.017 1.00 0.00 N ATOM 0 H ARG P 22 -9.442 2.879 -8.257 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.665 1.841 -10.683 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.409 0.978 -11.154 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -8.371 2.690 -10.778 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.529 2.238 -8.524 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.726 0.511 -8.749 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -5.406 0.915 -9.056 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -6.043 0.676 -10.671 1.00 0.00 H new ATOM 0 HE ARG P 22 -5.788 2.994 -11.149 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -4.705 2.334 -7.839 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -3.800 3.850 -7.771 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -4.592 4.847 -10.969 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -3.739 5.209 -9.466 1.00 0.00 H new ATOM 407 N ASN P 23 -10.304 -0.035 -8.073 1.00 0.00 N ATOM 408 CA ASN P 23 -10.530 -1.334 -7.449 1.00 0.00 C ATOM 409 C ASN P 23 -11.268 -1.155 -6.115 1.00 0.00 C ATOM 410 O ASN P 23 -10.655 -0.826 -5.103 1.00 0.00 O ATOM 411 CB ASN P 23 -9.163 -2.020 -7.255 1.00 0.00 C ATOM 412 CG ASN P 23 -9.300 -3.468 -6.802 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.368 -3.955 -6.456 1.00 0.00 O ATOM 414 ND2 ASN P 23 -8.219 -4.212 -6.818 1.00 0.00 N ATOM 0 H ASN P 23 -10.094 0.696 -7.394 1.00 0.00 H new ATOM 0 HA ASN P 23 -11.156 -1.962 -8.082 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.606 -1.986 -8.191 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.582 -1.465 -6.518 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.271 -5.193 -6.543 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.327 -3.809 -7.106 1.00 0.00 H new ATOM 421 N HIS P 24 -12.583 -1.390 -6.101 1.00 0.00 N ATOM 422 CA HIS P 24 -13.429 -1.192 -4.914 1.00 0.00 C ATOM 423 C HIS P 24 -13.315 -2.349 -3.902 1.00 0.00 C ATOM 424 O HIS P 24 -13.785 -2.222 -2.769 1.00 0.00 O ATOM 425 CB HIS P 24 -14.890 -0.987 -5.360 1.00 0.00 C ATOM 426 CG HIS P 24 -15.199 0.340 -6.024 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.190 1.233 -5.600 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.617 0.846 -7.153 1.00 0.00 C ATOM 429 CE1 HIS P 24 -16.162 2.262 -6.465 1.00 0.00 C ATOM 430 NE2 HIS P 24 -15.226 2.055 -7.408 1.00 0.00 N ATOM 0 H HIS P 24 -13.096 -1.725 -6.916 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.075 -0.302 -4.394 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.154 -1.787 -6.051 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.534 -1.093 -4.487 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.831 0.386 -7.733 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -16.801 3.131 -6.410 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -15.005 2.685 -8.179 1.00 0.00 H new ATOM 438 N TYR P 25 -12.724 -3.484 -4.293 1.00 0.00 N ATOM 439 CA TYR P 25 -12.666 -4.722 -3.503 1.00 0.00 C ATOM 440 C TYR P 25 -11.372 -5.530 -3.785 1.00 0.00 C ATOM 441 O TYR P 25 -11.427 -6.630 -4.344 1.00 0.00 O ATOM 442 CB TYR P 25 -13.969 -5.533 -3.698 1.00 0.00 C ATOM 443 CG TYR P 25 -14.489 -5.675 -5.124 1.00 0.00 C ATOM 444 CD1 TYR P 25 -15.381 -4.714 -5.640 1.00 0.00 C ATOM 445 CD2 TYR P 25 -14.115 -6.774 -5.924 1.00 0.00 C ATOM 446 CE1 TYR P 25 -15.865 -4.825 -6.958 1.00 0.00 C ATOM 447 CE2 TYR P 25 -14.597 -6.892 -7.243 1.00 0.00 C ATOM 448 CZ TYR P 25 -15.471 -5.914 -7.765 1.00 0.00 C ATOM 449 OH TYR P 25 -15.944 -6.017 -9.039 1.00 0.00 O ATOM 0 H TYR P 25 -12.258 -3.570 -5.196 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.606 -4.468 -2.445 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.809 -6.533 -3.295 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.751 -5.068 -3.097 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -15.696 -3.887 -5.021 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -13.455 -7.530 -5.524 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -16.538 -4.077 -7.351 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -14.298 -7.731 -7.854 1.00 0.00 H new ATOM 0 HH TYR P 25 -15.577 -6.822 -9.460 1.00 0.00 H new ATOM 459 N PRO P 26 -10.187 -5.005 -3.411 1.00 0.00 N ATOM 460 CA PRO P 26 -8.908 -5.683 -3.621 1.00 0.00 C ATOM 461 C PRO P 26 -8.784 -6.979 -2.799 1.00 0.00 C ATOM 462 O PRO P 26 -9.416 -7.153 -1.751 1.00 0.00 O ATOM 463 CB PRO P 26 -7.837 -4.647 -3.267 1.00 0.00 C ATOM 464 CG PRO P 26 -8.529 -3.785 -2.216 1.00 0.00 C ATOM 465 CD PRO P 26 -9.970 -3.741 -2.721 1.00 0.00 C ATOM 0 HA PRO P 26 -8.801 -6.021 -4.652 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -6.935 -5.117 -2.874 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.538 -4.062 -4.137 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.461 -4.225 -1.221 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.090 -2.789 -2.155 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.671 -3.621 -1.895 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.123 -2.897 -3.394 1.00 0.00 H new ATOM 473 N ASP P 27 -7.925 -7.879 -3.271 1.00 0.00 N ATOM 474 CA ASP P 27 -7.650 -9.218 -2.724 1.00 0.00 C ATOM 475 C ASP P 27 -6.204 -9.304 -2.218 1.00 0.00 C ATOM 476 O ASP P 27 -5.438 -8.370 -2.425 1.00 0.00 O ATOM 477 CB ASP P 27 -7.917 -10.271 -3.815 1.00 0.00 C ATOM 478 CG ASP P 27 -7.971 -11.726 -3.312 1.00 0.00 C ATOM 479 OD1 ASP P 27 -8.120 -11.953 -2.088 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.853 -12.651 -4.150 1.00 0.00 O ATOM 0 H ASP P 27 -7.362 -7.686 -4.100 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.308 -9.409 -1.876 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.863 -10.035 -4.303 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -7.138 -10.193 -4.574 1.00 0.00 H new ATOM 485 N MET P 28 -5.783 -10.409 -1.605 1.00 0.00 N ATOM 486 CA MET P 28 -4.424 -10.558 -1.049 1.00 0.00 C ATOM 487 C MET P 28 -3.294 -10.163 -2.022 1.00 0.00 C ATOM 488 O MET P 28 -2.255 -9.672 -1.582 1.00 0.00 O ATOM 489 CB MET P 28 -4.205 -11.991 -0.539 1.00 0.00 C ATOM 490 CG MET P 28 -4.232 -13.057 -1.649 1.00 0.00 C ATOM 491 SD MET P 28 -3.599 -14.682 -1.158 1.00 0.00 S ATOM 492 CE MET P 28 -1.819 -14.323 -1.230 1.00 0.00 C ATOM 0 H MET P 28 -6.370 -11.233 -1.476 1.00 0.00 H new ATOM 0 HA MET P 28 -4.368 -9.852 -0.220 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.246 -12.041 -0.024 1.00 0.00 H new ATOM 0 HB3 MET P 28 -4.974 -12.226 0.197 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.258 -13.173 -1.997 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.647 -12.695 -2.495 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.349 -14.960 -1.979 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.669 -13.277 -1.498 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.369 -14.516 -0.256 1.00 0.00 H new ATOM 502 N SER P 29 -3.500 -10.322 -3.337 1.00 0.00 N ATOM 503 CA SER P 29 -2.512 -9.962 -4.364 1.00 0.00 C ATOM 504 C SER P 29 -2.552 -8.469 -4.723 1.00 0.00 C ATOM 505 O SER P 29 -1.507 -7.823 -4.819 1.00 0.00 O ATOM 506 CB SER P 29 -2.717 -10.810 -5.626 1.00 0.00 C ATOM 507 OG SER P 29 -2.647 -12.194 -5.315 1.00 0.00 O ATOM 0 H SER P 29 -4.363 -10.707 -3.721 1.00 0.00 H new ATOM 0 HA SER P 29 -1.529 -10.168 -3.941 1.00 0.00 H new ATOM 0 HB2 SER P 29 -3.685 -10.580 -6.072 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.958 -10.559 -6.367 1.00 0.00 H new ATOM 0 HG SER P 29 -2.782 -12.720 -6.131 1.00 0.00 H new ATOM 513 N THR P 30 -3.749 -7.892 -4.885 1.00 0.00 N ATOM 514 CA THR P 30 -3.939 -6.466 -5.222 1.00 0.00 C ATOM 515 C THR P 30 -3.750 -5.545 -4.018 1.00 0.00 C ATOM 516 O THR P 30 -3.179 -4.469 -4.164 1.00 0.00 O ATOM 517 CB THR P 30 -5.291 -6.195 -5.903 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.293 -7.092 -5.486 1.00 0.00 O ATOM 519 CG2 THR P 30 -5.186 -6.339 -7.420 1.00 0.00 C ATOM 0 H THR P 30 -4.626 -8.403 -4.786 1.00 0.00 H new ATOM 0 HA THR P 30 -3.153 -6.233 -5.941 1.00 0.00 H new ATOM 0 HB THR P 30 -5.556 -5.177 -5.618 1.00 0.00 H new ATOM 0 HG1 THR P 30 -7.133 -6.880 -5.944 1.00 0.00 H new ATOM 0 HG21 THR P 30 -6.158 -6.141 -7.872 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.456 -5.627 -7.803 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.870 -7.352 -7.668 1.00 0.00 H new ATOM 527 N ARG P 31 -4.133 -5.976 -2.811 1.00 0.00 N ATOM 528 CA ARG P 31 -3.818 -5.304 -1.539 1.00 0.00 C ATOM 529 C ARG P 31 -2.310 -5.143 -1.362 1.00 0.00 C ATOM 530 O ARG P 31 -1.843 -4.053 -1.053 1.00 0.00 O ATOM 531 CB ARG P 31 -4.360 -6.127 -0.359 1.00 0.00 C ATOM 532 CG ARG P 31 -5.890 -6.160 -0.252 1.00 0.00 C ATOM 533 CD ARG P 31 -6.309 -7.242 0.745 1.00 0.00 C ATOM 534 NE ARG P 31 -7.716 -7.626 0.562 1.00 0.00 N ATOM 535 CZ ARG P 31 -8.264 -8.773 0.912 1.00 0.00 C ATOM 536 NH1 ARG P 31 -7.625 -9.686 1.584 1.00 0.00 N ATOM 537 NH2 ARG P 31 -9.487 -9.023 0.547 1.00 0.00 N ATOM 0 H ARG P 31 -4.685 -6.824 -2.685 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.286 -4.320 -1.561 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -3.993 -7.150 -0.447 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -3.953 -5.721 0.567 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.263 -5.188 0.071 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.329 -6.361 -1.229 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -5.672 -8.118 0.622 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -6.159 -6.879 1.762 1.00 0.00 H new ATOM 0 HE ARG P 31 -8.328 -6.939 0.122 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -6.657 -9.530 1.863 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -8.093 -10.558 1.831 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -10.006 -8.337 -0.001 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -9.927 -9.905 0.809 1.00 0.00 H new ATOM 551 N GLU P 32 -1.538 -6.202 -1.602 1.00 0.00 N ATOM 552 CA GLU P 32 -0.075 -6.131 -1.532 1.00 0.00 C ATOM 553 C GLU P 32 0.486 -5.184 -2.598 1.00 0.00 C ATOM 554 O GLU P 32 1.338 -4.358 -2.288 1.00 0.00 O ATOM 555 CB GLU P 32 0.540 -7.531 -1.647 1.00 0.00 C ATOM 556 CG GLU P 32 0.382 -8.307 -0.333 1.00 0.00 C ATOM 557 CD GLU P 32 1.444 -7.903 0.707 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.211 -6.942 1.477 1.00 0.00 O ATOM 559 OE2 GLU P 32 2.518 -8.551 0.760 1.00 0.00 O ATOM 0 H GLU P 32 -1.901 -7.123 -1.848 1.00 0.00 H new ATOM 0 HA GLU P 32 0.199 -5.723 -0.559 1.00 0.00 H new ATOM 0 HB2 GLU P 32 0.059 -8.079 -2.458 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.597 -7.449 -1.901 1.00 0.00 H new ATOM 0 HG2 GLU P 32 -0.612 -8.128 0.076 1.00 0.00 H new ATOM 0 HG3 GLU P 32 0.458 -9.376 -0.532 1.00 0.00 H new ATOM 566 N GLU P 33 -0.047 -5.211 -3.822 1.00 0.00 N ATOM 567 CA GLU P 33 0.375 -4.313 -4.905 1.00 0.00 C ATOM 568 C GLU P 33 0.260 -2.814 -4.561 1.00 0.00 C ATOM 569 O GLU P 33 1.086 -2.039 -5.041 1.00 0.00 O ATOM 570 CB GLU P 33 -0.398 -4.659 -6.190 1.00 0.00 C ATOM 571 CG GLU P 33 0.021 -3.804 -7.393 1.00 0.00 C ATOM 572 CD GLU P 33 -0.580 -4.352 -8.701 1.00 0.00 C ATOM 573 OE1 GLU P 33 -1.735 -3.998 -9.041 1.00 0.00 O ATOM 574 OE2 GLU P 33 0.103 -5.136 -9.407 1.00 0.00 O ATOM 0 H GLU P 33 -0.787 -5.859 -4.093 1.00 0.00 H new ATOM 0 HA GLU P 33 1.441 -4.480 -5.060 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.243 -5.711 -6.428 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.465 -4.527 -6.012 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.305 -2.775 -7.243 1.00 0.00 H new ATOM 0 HG3 GLU P 33 1.108 -3.786 -7.469 1.00 0.00 H new ATOM 581 N ILE P 34 -0.690 -2.392 -3.712 1.00 0.00 N ATOM 582 CA ILE P 34 -0.764 -1.001 -3.210 1.00 0.00 C ATOM 583 C ILE P 34 0.060 -0.807 -1.927 1.00 0.00 C ATOM 584 O ILE P 34 0.638 0.260 -1.714 1.00 0.00 O ATOM 585 CB ILE P 34 -2.227 -0.484 -3.097 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.942 -0.770 -1.759 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.093 -1.025 -4.251 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.740 0.318 -0.692 1.00 0.00 C ATOM 0 H ILE P 34 -1.427 -2.998 -3.353 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.296 -0.365 -3.961 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.121 0.599 -3.153 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.009 -0.885 -1.948 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.584 -1.721 -1.365 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.111 -0.649 -4.149 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.678 -0.695 -5.203 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.104 -2.114 -4.218 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.274 0.040 0.216 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.677 0.418 -0.471 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.125 1.268 -1.063 1.00 0.00 H new ATOM 600 N ALA P 35 0.161 -1.835 -1.077 1.00 0.00 N ATOM 601 CA ALA P 35 0.845 -1.778 0.216 1.00 0.00 C ATOM 602 C ALA P 35 2.379 -1.695 0.081 1.00 0.00 C ATOM 603 O ALA P 35 3.065 -1.110 0.925 1.00 0.00 O ATOM 604 CB ALA P 35 0.420 -3.008 1.023 1.00 0.00 C ATOM 0 H ALA P 35 -0.241 -2.751 -1.276 1.00 0.00 H new ATOM 0 HA ALA P 35 0.555 -0.862 0.731 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.914 -2.994 1.994 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.661 -2.994 1.165 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.703 -3.912 0.484 1.00 0.00 H new ATOM 610 N VAL P 36 2.901 -2.255 -1.015 1.00 0.00 N ATOM 611 CA VAL P 36 4.324 -2.436 -1.341 1.00 0.00 C ATOM 612 C VAL P 36 5.119 -1.127 -1.410 1.00 0.00 C ATOM 613 O VAL P 36 6.294 -1.107 -1.035 1.00 0.00 O ATOM 614 CB VAL P 36 4.395 -3.245 -2.661 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.562 -2.935 -3.601 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.424 -4.743 -2.338 1.00 0.00 C ATOM 0 H VAL P 36 2.299 -2.621 -1.752 1.00 0.00 H new ATOM 0 HA VAL P 36 4.808 -2.982 -0.531 1.00 0.00 H new ATOM 0 HB VAL P 36 3.502 -2.938 -3.205 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.495 -3.568 -4.486 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.520 -1.888 -3.900 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.504 -3.128 -3.087 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.474 -5.314 -3.265 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.298 -4.967 -1.727 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.520 -5.015 -1.792 1.00 0.00 H new ATOM 626 N TRP P 37 4.489 -0.033 -1.842 1.00 0.00 N ATOM 627 CA TRP P 37 5.111 1.291 -1.989 1.00 0.00 C ATOM 628 C TRP P 37 4.521 2.351 -1.043 1.00 0.00 C ATOM 629 O TRP P 37 4.880 3.528 -1.118 1.00 0.00 O ATOM 630 CB TRP P 37 5.078 1.715 -3.463 1.00 0.00 C ATOM 631 CG TRP P 37 3.759 1.548 -4.144 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.308 0.398 -4.688 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.687 2.520 -4.326 1.00 0.00 C ATOM 634 NE1 TRP P 37 2.024 0.574 -5.142 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.579 1.863 -4.942 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.541 3.887 -4.019 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.370 2.523 -5.212 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.341 4.565 -4.305 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.255 3.887 -4.888 1.00 0.00 C ATOM 0 H TRP P 37 3.504 -0.040 -2.108 1.00 0.00 H new ATOM 0 HA TRP P 37 6.153 1.209 -1.680 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.373 2.762 -3.530 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.825 1.138 -4.007 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.871 -0.521 -4.756 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.466 -0.162 -5.576 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.359 4.421 -3.559 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.457 1.993 -5.661 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.253 5.616 -4.074 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.667 4.414 -5.087 1.00 0.00 H new ATOM 650 N THR P 38 3.642 1.933 -0.128 1.00 0.00 N ATOM 651 CA THR P 38 2.982 2.800 0.868 1.00 0.00 C ATOM 652 C THR P 38 3.351 2.448 2.311 1.00 0.00 C ATOM 653 O THR P 38 2.831 3.060 3.240 1.00 0.00 O ATOM 654 CB THR P 38 1.457 2.819 0.672 1.00 0.00 C ATOM 655 OG1 THR P 38 0.930 1.523 0.778 1.00 0.00 O ATOM 656 CG2 THR P 38 1.075 3.352 -0.710 1.00 0.00 C ATOM 0 H THR P 38 3.358 0.956 -0.053 1.00 0.00 H new ATOM 0 HA THR P 38 3.362 3.807 0.692 1.00 0.00 H new ATOM 0 HB THR P 38 1.051 3.469 1.447 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.848 1.129 -0.116 1.00 0.00 H new ATOM 0 HG21 THR P 38 -0.010 3.351 -0.813 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.449 4.369 -0.824 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.513 2.716 -1.479 1.00 0.00 H new ATOM 664 N ASN P 39 4.280 1.505 2.521 1.00 0.00 N ATOM 665 CA ASN P 39 4.714 1.010 3.839 1.00 0.00 C ATOM 666 C ASN P 39 3.557 0.412 4.682 1.00 0.00 C ATOM 667 O ASN P 39 3.442 0.653 5.888 1.00 0.00 O ATOM 668 CB ASN P 39 5.549 2.097 4.547 1.00 0.00 C ATOM 669 CG ASN P 39 6.561 1.537 5.537 1.00 0.00 C ATOM 670 OD1 ASN P 39 7.762 1.542 5.305 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.121 1.030 6.665 1.00 0.00 N ATOM 0 H ASN P 39 4.769 1.048 1.751 1.00 0.00 H new ATOM 0 HA ASN P 39 5.369 0.150 3.698 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.075 2.686 3.796 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.877 2.776 5.072 1.00 0.00 H new ATOM 0 HD21 ASN P 39 6.779 0.644 7.342 1.00 0.00 H new ATOM 0 HD22 ASN P 39 5.121 1.023 6.865 1.00 0.00 H new ATOM 678 N LEU P 40 2.687 -0.361 4.028 1.00 0.00 N ATOM 679 CA LEU P 40 1.575 -1.114 4.629 1.00 0.00 C ATOM 680 C LEU P 40 1.768 -2.640 4.455 1.00 0.00 C ATOM 681 O LEU P 40 2.779 -3.099 3.919 1.00 0.00 O ATOM 682 CB LEU P 40 0.252 -0.609 4.001 1.00 0.00 C ATOM 683 CG LEU P 40 -0.108 0.861 4.287 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.397 1.224 3.549 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.335 1.103 5.777 1.00 0.00 C ATOM 0 H LEU P 40 2.738 -0.487 3.017 1.00 0.00 H new ATOM 0 HA LEU P 40 1.544 -0.942 5.705 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.309 -0.746 2.921 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.562 -1.239 4.360 1.00 0.00 H new ATOM 0 HG LEU P 40 0.726 1.476 3.948 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.652 2.264 3.752 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.253 1.088 2.477 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.206 0.579 3.891 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.587 2.151 5.941 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.153 0.474 6.127 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.573 0.858 6.328 1.00 0.00 H new ATOM 697 N THR P 41 0.784 -3.428 4.895 1.00 0.00 N ATOM 698 CA THR P 41 0.659 -4.878 4.629 1.00 0.00 C ATOM 699 C THR P 41 -0.773 -5.211 4.196 1.00 0.00 C ATOM 700 O THR P 41 -1.672 -4.385 4.374 1.00 0.00 O ATOM 701 CB THR P 41 1.114 -5.697 5.851 1.00 0.00 C ATOM 702 OG1 THR P 41 1.124 -7.076 5.549 1.00 0.00 O ATOM 703 CG2 THR P 41 0.227 -5.502 7.083 1.00 0.00 C ATOM 0 H THR P 41 0.021 -3.068 5.468 1.00 0.00 H new ATOM 0 HA THR P 41 1.319 -5.153 3.806 1.00 0.00 H new ATOM 0 HB THR P 41 2.114 -5.331 6.084 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.417 -7.581 6.336 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.607 -6.109 7.905 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.234 -4.452 7.374 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.793 -5.806 6.849 1.00 0.00 H new ATOM 711 N GLU P 42 -1.028 -6.403 3.645 1.00 0.00 N ATOM 712 CA GLU P 42 -2.334 -6.770 3.066 1.00 0.00 C ATOM 713 C GLU P 42 -3.496 -6.585 4.055 1.00 0.00 C ATOM 714 O GLU P 42 -4.579 -6.146 3.675 1.00 0.00 O ATOM 715 CB GLU P 42 -2.294 -8.193 2.467 1.00 0.00 C ATOM 716 CG GLU P 42 -2.752 -9.369 3.349 1.00 0.00 C ATOM 717 CD GLU P 42 -4.284 -9.528 3.442 1.00 0.00 C ATOM 718 OE1 GLU P 42 -4.969 -9.617 2.400 1.00 0.00 O ATOM 719 OE2 GLU P 42 -4.830 -9.636 4.564 1.00 0.00 O ATOM 0 H GLU P 42 -0.333 -7.147 3.586 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.530 -6.075 2.250 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -2.910 -8.193 1.567 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.270 -8.393 2.152 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -2.325 -10.292 2.956 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -2.350 -9.234 4.353 1.00 0.00 H new ATOM 726 N ALA P 43 -3.235 -6.852 5.338 1.00 0.00 N ATOM 727 CA ALA P 43 -4.202 -6.738 6.424 1.00 0.00 C ATOM 728 C ALA P 43 -4.610 -5.280 6.691 1.00 0.00 C ATOM 729 O ALA P 43 -5.785 -5.014 6.928 1.00 0.00 O ATOM 730 CB ALA P 43 -3.608 -7.403 7.671 1.00 0.00 C ATOM 0 H ALA P 43 -2.316 -7.162 5.655 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.122 -7.249 6.140 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.317 -7.328 8.496 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.404 -8.453 7.461 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.680 -6.901 7.944 1.00 0.00 H new ATOM 736 N ARG P 44 -3.685 -4.314 6.577 1.00 0.00 N ATOM 737 CA ARG P 44 -4.004 -2.875 6.668 1.00 0.00 C ATOM 738 C ARG P 44 -4.935 -2.448 5.543 1.00 0.00 C ATOM 739 O ARG P 44 -5.919 -1.758 5.798 1.00 0.00 O ATOM 740 CB ARG P 44 -2.722 -2.020 6.632 1.00 0.00 C ATOM 741 CG ARG P 44 -1.843 -2.128 7.888 1.00 0.00 C ATOM 742 CD ARG P 44 -2.577 -1.547 9.099 1.00 0.00 C ATOM 743 NE ARG P 44 -1.727 -1.468 10.302 1.00 0.00 N ATOM 744 CZ ARG P 44 -2.110 -1.003 11.478 1.00 0.00 C ATOM 745 NH1 ARG P 44 -3.327 -0.599 11.701 1.00 0.00 N ATOM 746 NH2 ARG P 44 -1.277 -0.918 12.473 1.00 0.00 N ATOM 0 H ARG P 44 -2.696 -4.505 6.419 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.508 -2.714 7.621 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.130 -2.313 5.765 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -3.002 -0.976 6.489 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.589 -3.171 8.074 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.905 -1.594 7.732 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -2.942 -0.550 8.852 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.450 -2.161 9.317 1.00 0.00 H new ATOM 0 HE ARG P 44 -0.766 -1.799 10.219 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -4.021 -0.635 10.955 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -3.586 -0.246 12.622 1.00 0.00 H new ATOM 0 HH21 ARG P 44 -0.308 -1.213 12.354 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -1.593 -0.556 13.373 1.00 0.00 H new ATOM 760 N VAL P 45 -4.673 -2.903 4.317 1.00 0.00 N ATOM 761 CA VAL P 45 -5.529 -2.593 3.163 1.00 0.00 C ATOM 762 C VAL P 45 -6.902 -3.260 3.313 1.00 0.00 C ATOM 763 O VAL P 45 -7.920 -2.591 3.152 1.00 0.00 O ATOM 764 CB VAL P 45 -4.847 -2.974 1.839 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.616 -2.398 0.646 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.408 -2.449 1.775 1.00 0.00 C ATOM 0 H VAL P 45 -3.870 -3.491 4.093 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.687 -1.515 3.137 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.839 -4.063 1.793 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.115 -2.680 -0.280 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.632 -2.792 0.644 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.648 -1.311 0.724 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.957 -2.737 0.825 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.413 -1.362 1.859 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.829 -2.874 2.595 1.00 0.00 H new ATOM 776 N ARG P 46 -6.955 -4.534 3.732 1.00 0.00 N ATOM 777 CA ARG P 46 -8.201 -5.258 4.050 1.00 0.00 C ATOM 778 C ARG P 46 -9.043 -4.503 5.090 1.00 0.00 C ATOM 779 O ARG P 46 -10.228 -4.259 4.867 1.00 0.00 O ATOM 780 CB ARG P 46 -7.835 -6.673 4.544 1.00 0.00 C ATOM 781 CG ARG P 46 -9.057 -7.585 4.729 1.00 0.00 C ATOM 782 CD ARG P 46 -8.742 -8.794 5.622 1.00 0.00 C ATOM 783 NE ARG P 46 -7.714 -9.688 5.049 1.00 0.00 N ATOM 784 CZ ARG P 46 -7.830 -10.965 4.741 1.00 0.00 C ATOM 785 NH1 ARG P 46 -8.951 -11.626 4.820 1.00 0.00 N ATOM 786 NH2 ARG P 46 -6.777 -11.599 4.330 1.00 0.00 N ATOM 0 H ARG P 46 -6.118 -5.103 3.863 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.814 -5.333 3.152 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -7.151 -7.134 3.832 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.303 -6.593 5.492 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.874 -7.012 5.169 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.400 -7.933 3.755 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -8.405 -8.440 6.596 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -9.657 -9.363 5.789 1.00 0.00 H new ATOM 0 HE ARG P 46 -6.803 -9.265 4.870 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -9.800 -11.155 5.134 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -8.979 -12.614 4.568 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -5.885 -11.110 4.251 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -6.840 -12.587 4.085 1.00 0.00 H new ATOM 800 N VAL P 47 -8.422 -4.089 6.198 1.00 0.00 N ATOM 801 CA VAL P 47 -9.059 -3.334 7.291 1.00 0.00 C ATOM 802 C VAL P 47 -9.553 -1.967 6.815 1.00 0.00 C ATOM 803 O VAL P 47 -10.687 -1.599 7.123 1.00 0.00 O ATOM 804 CB VAL P 47 -8.084 -3.205 8.481 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.521 -2.191 9.546 1.00 0.00 C ATOM 806 CG2 VAL P 47 -7.943 -4.561 9.187 1.00 0.00 C ATOM 0 H VAL P 47 -7.433 -4.273 6.368 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.938 -3.885 7.626 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.147 -2.858 8.046 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -7.781 -2.162 10.346 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.606 -1.203 9.094 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.487 -2.487 9.955 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.254 -4.464 10.026 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.918 -4.884 9.553 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.557 -5.299 8.484 1.00 0.00 H new ATOM 816 N TRP P 48 -8.762 -1.232 6.029 1.00 0.00 N ATOM 817 CA TRP P 48 -9.163 0.078 5.511 1.00 0.00 C ATOM 818 C TRP P 48 -10.349 -0.027 4.547 1.00 0.00 C ATOM 819 O TRP P 48 -11.341 0.679 4.719 1.00 0.00 O ATOM 820 CB TRP P 48 -7.979 0.766 4.831 1.00 0.00 C ATOM 821 CG TRP P 48 -8.233 2.206 4.508 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.892 3.251 5.297 1.00 0.00 C ATOM 823 CD2 TRP P 48 -8.896 2.789 3.340 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.274 4.432 4.693 1.00 0.00 N ATOM 825 CE2 TRP P 48 -8.886 4.210 3.478 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.495 2.267 2.172 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.420 5.066 2.505 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -10.062 3.114 1.201 1.00 0.00 C ATOM 829 CH2 TRP P 48 -10.030 4.509 1.368 1.00 0.00 C ATOM 0 H TRP P 48 -7.831 -1.526 5.735 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.486 0.682 6.359 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.106 0.695 5.480 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.737 0.232 3.912 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.397 3.173 6.253 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -8.122 5.356 5.097 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.518 1.198 2.021 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.364 6.138 2.627 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.524 2.689 0.322 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.474 5.153 0.623 1.00 0.00 H new ATOM 840 N PHE P 49 -10.303 -0.955 3.586 1.00 0.00 N ATOM 841 CA PHE P 49 -11.389 -1.161 2.620 1.00 0.00 C ATOM 842 C PHE P 49 -12.675 -1.696 3.272 1.00 0.00 C ATOM 843 O PHE P 49 -13.766 -1.426 2.760 1.00 0.00 O ATOM 844 CB PHE P 49 -10.910 -2.072 1.482 1.00 0.00 C ATOM 845 CG PHE P 49 -10.211 -1.335 0.350 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.883 -0.876 0.470 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.912 -1.084 -0.842 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.264 -0.187 -0.588 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.293 -0.402 -1.897 1.00 0.00 C ATOM 850 CZ PHE P 49 -8.971 0.052 -1.777 1.00 0.00 C ATOM 0 H PHE P 49 -9.512 -1.585 3.455 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.651 -0.187 2.206 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.229 -2.818 1.891 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.767 -2.610 1.077 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.336 -1.055 1.384 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.934 -1.419 -0.945 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.246 0.158 -0.486 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.839 -0.224 -2.812 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.501 0.581 -2.593 1.00 0.00 H new ATOM 860 N LYS P 50 -12.571 -2.385 4.420 1.00 0.00 N ATOM 861 CA LYS P 50 -13.721 -2.776 5.256 1.00 0.00 C ATOM 862 C LYS P 50 -14.301 -1.583 6.027 1.00 0.00 C ATOM 863 O LYS P 50 -15.514 -1.381 6.019 1.00 0.00 O ATOM 864 CB LYS P 50 -13.306 -3.933 6.184 1.00 0.00 C ATOM 865 CG LYS P 50 -14.504 -4.510 6.958 1.00 0.00 C ATOM 866 CD LYS P 50 -14.154 -5.760 7.780 1.00 0.00 C ATOM 867 CE LYS P 50 -13.178 -5.454 8.926 1.00 0.00 C ATOM 868 NZ LYS P 50 -12.942 -6.654 9.773 1.00 0.00 N ATOM 0 H LYS P 50 -11.675 -2.691 4.800 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.527 -3.126 4.610 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.842 -4.723 5.593 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.555 -3.580 6.890 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -14.899 -3.744 7.625 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.297 -4.758 6.253 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -15.068 -6.189 8.190 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -13.715 -6.512 7.124 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -12.231 -5.104 8.516 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -13.577 -4.646 9.540 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -12.279 -6.414 10.537 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -13.843 -6.972 10.183 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -12.539 -7.416 9.191 1.00 0.00 H new ATOM 882 N ASN P 51 -13.453 -0.741 6.623 1.00 0.00 N ATOM 883 CA ASN P 51 -13.880 0.492 7.304 1.00 0.00 C ATOM 884 C ASN P 51 -14.426 1.555 6.329 1.00 0.00 C ATOM 885 O ASN P 51 -15.262 2.374 6.715 1.00 0.00 O ATOM 886 CB ASN P 51 -12.721 1.039 8.158 1.00 0.00 C ATOM 887 CG ASN P 51 -12.611 0.334 9.497 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.174 0.756 10.496 1.00 0.00 O ATOM 889 ND2 ASN P 51 -11.902 -0.767 9.561 1.00 0.00 N ATOM 0 H ASN P 51 -12.445 -0.893 6.649 1.00 0.00 H new ATOM 0 HA ASN P 51 -14.715 0.242 7.959 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -11.785 0.925 7.612 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -12.866 2.107 8.323 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -11.821 -1.271 10.444 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.432 -1.120 8.728 1.00 0.00 H new