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 Set 1.1: P 23 ASN : amide:sc= -0.0435 K(o=0.83,f=-2.8!) USER MOD Set 1.2: P 30 THR OG1 : rot -170:sc= 0.875 USER MOD Single : P 9 THR OG1 : rot 180:sc= 0.27 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= 1.11 K(o=1.1,f=-4.6!) USER MOD Single : P 14 GLN : amide:sc= 0.835 K(o=0.84,f=-0.035) USER MOD Single : P 19 THR OG1 : rot -120:sc= 0.68 USER MOD Single : P 21 GLN : amide:sc= 1 K(o=1,f=0) USER MOD Single : P 24 HIS : no HD1:sc= -0.0305 X(o=-0.031,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -125:sc= 0 (180deg=-0.0371) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 38 THR OG1 : rot -95:sc= 1.08 USER MOD Single : P 39 ASN : amide:sc= -0.0069 K(o=-0.0069,f=-0.86) 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= 1.01 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 158 N PHE P 8 -2.811 4.607 10.075 1.00 0.00 N ATOM 159 CA PHE P 8 -2.475 5.163 8.762 1.00 0.00 C ATOM 160 C PHE P 8 -1.964 6.606 8.884 1.00 0.00 C ATOM 161 O PHE P 8 -2.278 7.306 9.850 1.00 0.00 O ATOM 162 CB PHE P 8 -3.700 5.167 7.839 1.00 0.00 C ATOM 163 CG PHE P 8 -4.359 3.819 7.644 1.00 0.00 C ATOM 164 CD1 PHE P 8 -3.869 2.934 6.668 1.00 0.00 C ATOM 165 CD2 PHE P 8 -5.429 3.432 8.475 1.00 0.00 C ATOM 166 CE1 PHE P 8 -4.436 1.652 6.537 1.00 0.00 C ATOM 167 CE2 PHE P 8 -5.982 2.146 8.357 1.00 0.00 C ATOM 168 CZ PHE P 8 -5.476 1.255 7.397 1.00 0.00 C ATOM 0 HA PHE P 8 -1.693 4.530 8.342 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.438 5.860 8.243 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.400 5.552 6.864 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -3.060 3.237 6.020 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -5.824 4.125 9.203 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -4.073 0.975 5.778 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -6.793 1.844 9.002 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.887 0.260 7.318 1.00 0.00 H new ATOM 178 N THR P 9 -1.234 7.076 7.873 1.00 0.00 N ATOM 179 CA THR P 9 -0.788 8.475 7.748 1.00 0.00 C ATOM 180 C THR P 9 -1.694 9.262 6.808 1.00 0.00 C ATOM 181 O THR P 9 -2.336 8.696 5.919 1.00 0.00 O ATOM 182 CB THR P 9 0.671 8.606 7.275 1.00 0.00 C ATOM 183 OG1 THR P 9 0.769 8.445 5.875 1.00 0.00 O ATOM 184 CG2 THR P 9 1.608 7.598 7.934 1.00 0.00 C ATOM 0 H THR P 9 -0.927 6.487 7.099 1.00 0.00 H new ATOM 0 HA THR P 9 -0.849 8.892 8.753 1.00 0.00 H new ATOM 0 HB THR P 9 0.980 9.609 7.569 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.705 8.534 5.600 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.621 7.743 7.558 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.598 7.744 9.014 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.276 6.586 7.701 1.00 0.00 H new ATOM 192 N SER P 10 -1.677 10.591 6.927 1.00 0.00 N ATOM 193 CA SER P 10 -2.414 11.497 6.035 1.00 0.00 C ATOM 194 C SER P 10 -1.992 11.412 4.558 1.00 0.00 C ATOM 195 O SER P 10 -2.693 11.961 3.711 1.00 0.00 O ATOM 196 CB SER P 10 -2.294 12.944 6.520 1.00 0.00 C ATOM 197 OG SER P 10 -2.555 13.042 7.915 1.00 0.00 O ATOM 0 H SER P 10 -1.147 11.076 7.651 1.00 0.00 H new ATOM 0 HA SER P 10 -3.451 11.165 6.079 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.293 13.320 6.307 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.994 13.574 5.971 1.00 0.00 H new ATOM 0 HG SER P 10 -2.470 13.976 8.199 1.00 0.00 H new ATOM 203 N GLN P 11 -0.893 10.713 4.235 1.00 0.00 N ATOM 204 CA GLN P 11 -0.453 10.409 2.867 1.00 0.00 C ATOM 205 C GLN P 11 -0.898 9.007 2.402 1.00 0.00 C ATOM 206 O GLN P 11 -1.377 8.865 1.277 1.00 0.00 O ATOM 207 CB GLN P 11 1.072 10.590 2.791 1.00 0.00 C ATOM 208 CG GLN P 11 1.594 10.537 1.348 1.00 0.00 C ATOM 209 CD GLN P 11 3.101 10.785 1.280 1.00 0.00 C ATOM 210 OE1 GLN P 11 3.909 9.866 1.217 1.00 0.00 O ATOM 211 NE2 GLN P 11 3.543 12.026 1.303 1.00 0.00 N ATOM 0 H GLN P 11 -0.266 10.332 4.944 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.933 11.103 2.177 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.345 11.546 3.239 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.558 9.812 3.380 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.366 9.563 0.915 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.075 11.283 0.746 1.00 0.00 H new ATOM 0 HE21 GLN P 11 2.883 12.802 1.355 1.00 0.00 H new ATOM 0 HE22 GLN P 11 4.545 12.211 1.268 1.00 0.00 H new ATOM 220 N GLN P 12 -0.817 7.979 3.258 1.00 0.00 N ATOM 221 CA GLN P 12 -1.239 6.603 2.925 1.00 0.00 C ATOM 222 C GLN P 12 -2.727 6.539 2.565 1.00 0.00 C ATOM 223 O GLN P 12 -3.119 5.901 1.587 1.00 0.00 O ATOM 224 CB GLN P 12 -0.986 5.681 4.126 1.00 0.00 C ATOM 225 CG GLN P 12 0.502 5.430 4.361 1.00 0.00 C ATOM 226 CD GLN P 12 0.756 4.624 5.631 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.016 4.674 6.603 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.814 3.852 5.663 1.00 0.00 N ATOM 0 H GLN P 12 -0.456 8.075 4.207 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.657 6.280 2.062 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.423 6.125 5.020 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.491 4.729 3.963 1.00 0.00 H new ATOM 0 HG2 GLN P 12 0.919 4.898 3.506 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.024 6.385 4.428 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.436 3.805 4.856 1.00 0.00 H new ATOM 0 HE22 GLN P 12 2.016 3.298 6.495 1.00 0.00 H new ATOM 237 N LEU P 13 -3.547 7.267 3.328 1.00 0.00 N ATOM 238 CA LEU P 13 -4.994 7.397 3.126 1.00 0.00 C ATOM 239 C LEU P 13 -5.366 7.927 1.730 1.00 0.00 C ATOM 240 O LEU P 13 -6.401 7.544 1.185 1.00 0.00 O ATOM 241 CB LEU P 13 -5.533 8.339 4.213 1.00 0.00 C ATOM 242 CG LEU P 13 -5.401 7.779 5.645 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.611 8.890 6.667 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.392 6.649 5.900 1.00 0.00 C ATOM 0 H LEU P 13 -3.211 7.800 4.130 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.443 6.406 3.196 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -5.001 9.289 4.154 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.583 8.549 4.010 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.394 7.375 5.749 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.515 8.482 7.673 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.862 9.668 6.518 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.606 9.316 6.542 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.269 6.280 6.918 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.408 7.020 5.769 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.208 5.838 5.196 1.00 0.00 H new ATOM 256 N GLN P 14 -4.508 8.760 1.133 1.00 0.00 N ATOM 257 CA GLN P 14 -4.717 9.306 -0.215 1.00 0.00 C ATOM 258 C GLN P 14 -4.539 8.226 -1.288 1.00 0.00 C ATOM 259 O GLN P 14 -5.329 8.152 -2.226 1.00 0.00 O ATOM 260 CB GLN P 14 -3.764 10.481 -0.503 1.00 0.00 C ATOM 261 CG GLN P 14 -3.672 11.530 0.612 1.00 0.00 C ATOM 262 CD GLN P 14 -5.009 12.138 1.030 1.00 0.00 C ATOM 263 OE1 GLN P 14 -5.926 12.339 0.245 1.00 0.00 O ATOM 264 NE2 GLN P 14 -5.157 12.467 2.295 1.00 0.00 N ATOM 0 H GLN P 14 -3.644 9.077 1.572 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.743 9.672 -0.251 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.767 10.083 -0.690 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -4.087 10.975 -1.420 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.208 11.072 1.485 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -3.011 12.332 0.284 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -4.398 12.303 2.957 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -6.031 12.886 2.614 1.00 0.00 H new ATOM 273 N GLU P 15 -3.536 7.355 -1.140 1.00 0.00 N ATOM 274 CA GLU P 15 -3.284 6.250 -2.075 1.00 0.00 C ATOM 275 C GLU P 15 -4.339 5.143 -1.952 1.00 0.00 C ATOM 276 O GLU P 15 -4.723 4.534 -2.952 1.00 0.00 O ATOM 277 CB GLU P 15 -1.869 5.683 -1.873 1.00 0.00 C ATOM 278 CG GLU P 15 -0.751 6.738 -1.929 1.00 0.00 C ATOM 279 CD GLU P 15 -0.803 7.652 -3.176 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.096 7.167 -4.295 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.526 8.868 -3.045 1.00 0.00 O ATOM 0 H GLU P 15 -2.873 7.395 -0.366 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.357 6.653 -3.085 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.827 5.177 -0.908 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.680 4.929 -2.637 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.808 7.359 -1.035 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.213 6.231 -1.904 1.00 0.00 H new ATOM 288 N LEU P 16 -4.865 4.936 -0.740 1.00 0.00 N ATOM 289 CA LEU P 16 -5.977 4.029 -0.467 1.00 0.00 C ATOM 290 C LEU P 16 -7.275 4.512 -1.133 1.00 0.00 C ATOM 291 O LEU P 16 -7.887 3.758 -1.889 1.00 0.00 O ATOM 292 CB LEU P 16 -6.121 3.882 1.055 1.00 0.00 C ATOM 293 CG LEU P 16 -4.996 3.036 1.681 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.856 3.338 3.168 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.285 1.545 1.515 1.00 0.00 C ATOM 0 H LEU P 16 -4.519 5.407 0.096 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.770 3.050 -0.899 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.123 4.871 1.513 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.084 3.424 1.282 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.070 3.292 1.165 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -4.056 2.729 3.589 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.619 4.393 3.304 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.793 3.108 3.676 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.478 0.966 1.964 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.226 1.300 2.008 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.358 1.304 0.454 1.00 0.00 H new ATOM 307 N GLU P 17 -7.671 5.778 -0.956 1.00 0.00 N ATOM 308 CA GLU P 17 -8.865 6.297 -1.645 1.00 0.00 C ATOM 309 C GLU P 17 -8.680 6.571 -3.147 1.00 0.00 C ATOM 310 O GLU P 17 -9.670 6.629 -3.876 1.00 0.00 O ATOM 311 CB GLU P 17 -9.513 7.460 -0.888 1.00 0.00 C ATOM 312 CG GLU P 17 -8.883 8.851 -1.043 1.00 0.00 C ATOM 313 CD GLU P 17 -9.753 9.941 -0.372 1.00 0.00 C ATOM 314 OE1 GLU P 17 -10.605 9.620 0.497 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.612 11.133 -0.737 1.00 0.00 O ATOM 0 H GLU P 17 -7.196 6.452 -0.356 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.579 5.474 -1.624 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.554 7.526 -1.203 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.516 7.209 0.173 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.888 8.853 -0.599 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.760 9.081 -2.101 1.00 0.00 H new ATOM 322 N ALA P 18 -7.440 6.667 -3.634 1.00 0.00 N ATOM 323 CA ALA P 18 -7.133 6.705 -5.067 1.00 0.00 C ATOM 324 C ALA P 18 -7.244 5.314 -5.719 1.00 0.00 C ATOM 325 O ALA P 18 -7.910 5.173 -6.746 1.00 0.00 O ATOM 326 CB ALA P 18 -5.747 7.324 -5.281 1.00 0.00 C ATOM 0 H ALA P 18 -6.613 6.721 -3.039 1.00 0.00 H new ATOM 0 HA ALA P 18 -7.876 7.331 -5.561 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.521 7.351 -6.347 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -5.736 8.338 -4.882 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -4.997 6.723 -4.766 1.00 0.00 H new ATOM 332 N THR P 19 -6.669 4.263 -5.119 1.00 0.00 N ATOM 333 CA THR P 19 -6.784 2.893 -5.663 1.00 0.00 C ATOM 334 C THR P 19 -8.202 2.325 -5.519 1.00 0.00 C ATOM 335 O THR P 19 -8.633 1.525 -6.350 1.00 0.00 O ATOM 336 CB THR P 19 -5.710 1.957 -5.089 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.542 0.865 -5.972 1.00 0.00 O ATOM 338 CG2 THR P 19 -6.039 1.387 -3.711 1.00 0.00 C ATOM 0 H THR P 19 -6.121 4.329 -4.261 1.00 0.00 H new ATOM 0 HA THR P 19 -6.595 2.961 -6.734 1.00 0.00 H new ATOM 0 HB THR P 19 -4.810 2.563 -4.981 1.00 0.00 H new ATOM 0 HG1 THR P 19 -5.744 0.030 -5.501 1.00 0.00 H new ATOM 0 HG21 THR P 19 -5.227 0.738 -3.383 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.161 2.203 -2.999 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.964 0.812 -3.766 1.00 0.00 H new ATOM 346 N PHE P 20 -8.975 2.815 -4.542 1.00 0.00 N ATOM 347 CA PHE P 20 -10.410 2.548 -4.386 1.00 0.00 C ATOM 348 C PHE P 20 -11.200 2.904 -5.655 1.00 0.00 C ATOM 349 O PHE P 20 -12.156 2.211 -5.995 1.00 0.00 O ATOM 350 CB PHE P 20 -10.933 3.314 -3.156 1.00 0.00 C ATOM 351 CG PHE P 20 -12.411 3.134 -2.840 1.00 0.00 C ATOM 352 CD1 PHE P 20 -13.382 3.897 -3.519 1.00 0.00 C ATOM 353 CD2 PHE P 20 -12.825 2.225 -1.846 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.749 3.736 -3.226 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.191 2.058 -1.555 1.00 0.00 C ATOM 356 CZ PHE P 20 -15.154 2.812 -2.246 1.00 0.00 C ATOM 0 H PHE P 20 -8.607 3.428 -3.815 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.555 1.479 -4.229 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.355 3.003 -2.286 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.740 4.376 -3.304 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -13.075 4.610 -4.270 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.088 1.652 -1.303 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -15.487 4.322 -3.754 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -14.500 1.350 -0.800 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.203 2.682 -2.025 1.00 0.00 H new ATOM 366 N GLN P 21 -10.780 3.934 -6.405 1.00 0.00 N ATOM 367 CA GLN P 21 -11.472 4.363 -7.627 1.00 0.00 C ATOM 368 C GLN P 21 -11.365 3.339 -8.771 1.00 0.00 C ATOM 369 O GLN P 21 -12.335 3.147 -9.509 1.00 0.00 O ATOM 370 CB GLN P 21 -10.933 5.723 -8.110 1.00 0.00 C ATOM 371 CG GLN P 21 -10.938 6.859 -7.079 1.00 0.00 C ATOM 372 CD GLN P 21 -12.265 7.023 -6.345 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.338 7.106 -6.931 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.242 7.064 -5.033 1.00 0.00 N ATOM 0 H GLN P 21 -9.955 4.490 -6.182 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.525 4.451 -7.361 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -9.910 5.582 -8.459 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -11.523 6.039 -8.971 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.150 6.676 -6.348 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -10.695 7.795 -7.583 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.354 6.996 -4.536 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.112 7.164 -4.511 1.00 0.00 H new ATOM 383 N ARG P 22 -10.211 2.663 -8.912 1.00 0.00 N ATOM 384 CA ARG P 22 -9.997 1.591 -9.909 1.00 0.00 C ATOM 385 C ARG P 22 -10.441 0.210 -9.412 1.00 0.00 C ATOM 386 O ARG P 22 -10.787 -0.648 -10.224 1.00 0.00 O ATOM 387 CB ARG P 22 -8.536 1.569 -10.414 1.00 0.00 C ATOM 388 CG ARG P 22 -7.495 1.226 -9.336 1.00 0.00 C ATOM 389 CD ARG P 22 -6.112 0.893 -9.910 1.00 0.00 C ATOM 390 NE ARG P 22 -5.214 0.472 -8.819 1.00 0.00 N ATOM 391 CZ ARG P 22 -4.324 -0.503 -8.805 1.00 0.00 C ATOM 392 NH1 ARG P 22 -3.975 -1.201 -9.843 1.00 0.00 N ATOM 393 NH2 ARG P 22 -3.745 -0.829 -7.694 1.00 0.00 N ATOM 0 H ARG P 22 -9.391 2.845 -8.333 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.641 1.831 -10.755 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.455 0.843 -11.223 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -8.296 2.545 -10.836 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.402 2.068 -8.650 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.852 0.377 -8.753 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -6.196 0.099 -10.652 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -5.699 1.764 -10.420 1.00 0.00 H new ATOM 0 HE ARG P 22 -5.291 1.009 -7.955 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -4.398 -1.010 -10.751 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -3.278 -1.940 -9.750 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -3.977 -0.333 -6.833 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -3.057 -1.582 -7.679 1.00 0.00 H new ATOM 407 N ASN P 23 -10.424 -0.005 -8.095 1.00 0.00 N ATOM 408 CA ASN P 23 -10.679 -1.293 -7.457 1.00 0.00 C ATOM 409 C ASN P 23 -11.458 -1.109 -6.143 1.00 0.00 C ATOM 410 O ASN P 23 -10.884 -0.754 -5.116 1.00 0.00 O ATOM 411 CB ASN P 23 -9.321 -1.987 -7.228 1.00 0.00 C ATOM 412 CG ASN P 23 -9.472 -3.450 -6.851 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.538 -3.932 -6.491 1.00 0.00 O ATOM 414 ND2 ASN P 23 -8.405 -4.208 -6.952 1.00 0.00 N ATOM 0 H ASN P 23 -10.226 0.737 -7.424 1.00 0.00 H new ATOM 0 HA ASN P 23 -11.301 -1.918 -8.098 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.719 -1.909 -8.134 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.779 -1.466 -6.439 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.463 -5.202 -6.730 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.518 -3.803 -7.252 1.00 0.00 H new ATOM 421 N HIS P 24 -12.767 -1.376 -6.164 1.00 0.00 N ATOM 422 CA HIS P 24 -13.652 -1.213 -5.000 1.00 0.00 C ATOM 423 C HIS P 24 -13.580 -2.398 -4.016 1.00 0.00 C ATOM 424 O HIS P 24 -14.160 -2.330 -2.929 1.00 0.00 O ATOM 425 CB HIS P 24 -15.095 -0.975 -5.490 1.00 0.00 C ATOM 426 CG HIS P 24 -15.371 0.399 -6.069 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.379 1.262 -5.626 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.726 0.991 -7.120 1.00 0.00 C ATOM 429 CE1 HIS P 24 -16.303 2.356 -6.404 1.00 0.00 C ATOM 430 NE2 HIS P 24 -15.321 2.218 -7.311 1.00 0.00 N ATOM 0 H HIS P 24 -13.250 -1.715 -6.996 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.308 -0.345 -4.437 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.331 -1.723 -6.247 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.776 -1.141 -4.655 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.908 0.576 -7.690 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -16.941 3.223 -6.313 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -15.061 2.904 -8.019 1.00 0.00 H new ATOM 438 N TYR P 25 -12.902 -3.491 -4.380 1.00 0.00 N ATOM 439 CA TYR P 25 -12.833 -4.742 -3.609 1.00 0.00 C ATOM 440 C TYR P 25 -11.511 -5.512 -3.869 1.00 0.00 C ATOM 441 O TYR P 25 -11.527 -6.610 -4.437 1.00 0.00 O ATOM 442 CB TYR P 25 -14.110 -5.579 -3.868 1.00 0.00 C ATOM 443 CG TYR P 25 -14.601 -5.654 -5.310 1.00 0.00 C ATOM 444 CD1 TYR P 25 -14.154 -6.672 -6.176 1.00 0.00 C ATOM 445 CD2 TYR P 25 -15.530 -4.702 -5.780 1.00 0.00 C ATOM 446 CE1 TYR P 25 -14.604 -6.721 -7.510 1.00 0.00 C ATOM 447 CE2 TYR P 25 -15.980 -4.745 -7.114 1.00 0.00 C ATOM 448 CZ TYR P 25 -15.516 -5.753 -7.985 1.00 0.00 C ATOM 449 OH TYR P 25 -15.957 -5.790 -9.273 1.00 0.00 O ATOM 0 H TYR P 25 -12.368 -3.533 -5.248 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.809 -4.511 -2.544 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.927 -6.595 -3.518 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.914 -5.171 -3.256 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -13.462 -7.419 -5.815 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -15.898 -3.936 -5.113 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -14.251 -7.500 -8.170 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -16.681 -4.005 -7.471 1.00 0.00 H new ATOM 0 HH TYR P 25 -16.580 -5.049 -9.427 1.00 0.00 H new ATOM 459 N PRO P 26 -10.344 -4.958 -3.478 1.00 0.00 N ATOM 460 CA PRO P 26 -9.043 -5.575 -3.731 1.00 0.00 C ATOM 461 C PRO P 26 -8.841 -6.889 -2.960 1.00 0.00 C ATOM 462 O PRO P 26 -9.395 -7.108 -1.878 1.00 0.00 O ATOM 463 CB PRO P 26 -8.001 -4.510 -3.373 1.00 0.00 C ATOM 464 CG PRO P 26 -8.708 -3.703 -2.288 1.00 0.00 C ATOM 465 CD PRO P 26 -10.163 -3.705 -2.758 1.00 0.00 C ATOM 0 HA PRO P 26 -8.953 -5.876 -4.775 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -7.075 -4.955 -3.008 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.741 -3.892 -4.233 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.600 -4.164 -1.306 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.309 -2.692 -2.212 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.847 -3.637 -1.912 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.367 -2.850 -3.403 1.00 0.00 H new ATOM 473 N ASP P 27 -8.006 -7.754 -3.527 1.00 0.00 N ATOM 474 CA ASP P 27 -7.755 -9.142 -3.110 1.00 0.00 C ATOM 475 C ASP P 27 -6.323 -9.300 -2.577 1.00 0.00 C ATOM 476 O ASP P 27 -5.545 -8.353 -2.631 1.00 0.00 O ATOM 477 CB ASP P 27 -8.027 -10.069 -4.310 1.00 0.00 C ATOM 478 CG ASP P 27 -8.104 -11.569 -3.963 1.00 0.00 C ATOM 479 OD1 ASP P 27 -8.277 -11.920 -2.772 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.982 -12.402 -4.891 1.00 0.00 O ATOM 0 H ASP P 27 -7.449 -7.495 -4.341 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.423 -9.415 -2.293 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.965 -9.770 -4.777 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -7.241 -9.922 -5.051 1.00 0.00 H new ATOM 485 N MET P 28 -5.926 -10.480 -2.099 1.00 0.00 N ATOM 486 CA MET P 28 -4.581 -10.716 -1.545 1.00 0.00 C ATOM 487 C MET P 28 -3.431 -10.269 -2.470 1.00 0.00 C ATOM 488 O MET P 28 -2.364 -9.894 -1.987 1.00 0.00 O ATOM 489 CB MET P 28 -4.408 -12.195 -1.168 1.00 0.00 C ATOM 490 CG MET P 28 -4.440 -13.149 -2.374 1.00 0.00 C ATOM 491 SD MET P 28 -3.838 -14.824 -2.039 1.00 0.00 S ATOM 492 CE MET P 28 -2.052 -14.484 -2.050 1.00 0.00 C ATOM 0 H MET P 28 -6.526 -11.305 -2.083 1.00 0.00 H new ATOM 0 HA MET P 28 -4.515 -10.091 -0.655 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.461 -12.319 -0.643 1.00 0.00 H new ATOM 0 HB3 MET P 28 -5.197 -12.478 -0.471 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.465 -13.214 -2.740 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.841 -12.717 -3.176 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.561 -15.141 -2.768 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.881 -13.445 -2.333 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.642 -14.662 -1.056 1.00 0.00 H new ATOM 502 N SER P 29 -3.647 -10.270 -3.792 1.00 0.00 N ATOM 503 CA SER P 29 -2.653 -9.835 -4.782 1.00 0.00 C ATOM 504 C SER P 29 -2.668 -8.313 -4.988 1.00 0.00 C ATOM 505 O SER P 29 -1.613 -7.677 -5.019 1.00 0.00 O ATOM 506 CB SER P 29 -2.889 -10.542 -6.124 1.00 0.00 C ATOM 507 OG SER P 29 -2.875 -11.955 -5.970 1.00 0.00 O ATOM 0 H SER P 29 -4.526 -10.576 -4.209 1.00 0.00 H new ATOM 0 HA SER P 29 -1.673 -10.108 -4.392 1.00 0.00 H new ATOM 0 HB2 SER P 29 -3.846 -10.228 -6.540 1.00 0.00 H new ATOM 0 HB3 SER P 29 -2.119 -10.243 -6.836 1.00 0.00 H new ATOM 0 HG SER P 29 -3.029 -12.380 -6.839 1.00 0.00 H new ATOM 513 N THR P 30 -3.855 -7.705 -5.097 1.00 0.00 N ATOM 514 CA THR P 30 -4.023 -6.259 -5.333 1.00 0.00 C ATOM 515 C THR P 30 -3.854 -5.420 -4.067 1.00 0.00 C ATOM 516 O THR P 30 -3.278 -4.339 -4.130 1.00 0.00 O ATOM 517 CB THR P 30 -5.354 -5.924 -6.028 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.375 -6.842 -5.709 1.00 0.00 O ATOM 519 CG2 THR P 30 -5.201 -5.948 -7.547 1.00 0.00 C ATOM 0 H THR P 30 -4.740 -8.207 -5.023 1.00 0.00 H new ATOM 0 HA THR P 30 -3.214 -5.989 -6.011 1.00 0.00 H new ATOM 0 HB THR P 30 -5.625 -4.930 -5.672 1.00 0.00 H new ATOM 0 HG1 THR P 30 -7.149 -6.685 -6.289 1.00 0.00 H new ATOM 0 HG21 THR P 30 -6.157 -5.708 -8.013 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.455 -5.213 -7.849 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.882 -6.941 -7.865 1.00 0.00 H new ATOM 527 N ARG P 31 -4.257 -5.919 -2.896 1.00 0.00 N ATOM 528 CA ARG P 31 -3.963 -5.303 -1.592 1.00 0.00 C ATOM 529 C ARG P 31 -2.459 -5.196 -1.336 1.00 0.00 C ATOM 530 O ARG P 31 -1.980 -4.138 -0.943 1.00 0.00 O ATOM 531 CB ARG P 31 -4.626 -6.113 -0.467 1.00 0.00 C ATOM 532 CG ARG P 31 -6.157 -5.971 -0.466 1.00 0.00 C ATOM 533 CD ARG P 31 -6.806 -6.558 0.790 1.00 0.00 C ATOM 534 NE ARG P 31 -6.581 -8.008 0.933 1.00 0.00 N ATOM 535 CZ ARG P 31 -7.437 -8.995 0.759 1.00 0.00 C ATOM 536 NH1 ARG P 31 -8.628 -8.843 0.258 1.00 0.00 N ATOM 537 NH2 ARG P 31 -7.067 -10.189 1.103 1.00 0.00 N ATOM 0 H ARG P 31 -4.806 -6.776 -2.822 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.370 -4.292 -1.608 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.362 -7.165 -0.576 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.233 -5.783 0.495 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.420 -4.916 -0.546 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.564 -6.469 -1.346 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -6.412 -6.047 1.668 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -7.878 -6.364 0.763 1.00 0.00 H new ATOM 0 HE ARG P 31 -5.637 -8.284 1.203 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -8.947 -7.917 -0.027 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -9.243 -9.650 0.150 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -6.138 -10.342 1.495 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -7.705 -10.975 0.982 1.00 0.00 H new ATOM 551 N GLU P 32 -1.700 -6.259 -1.608 1.00 0.00 N ATOM 552 CA GLU P 32 -0.233 -6.215 -1.557 1.00 0.00 C ATOM 553 C GLU P 32 0.337 -5.212 -2.570 1.00 0.00 C ATOM 554 O GLU P 32 1.202 -4.416 -2.214 1.00 0.00 O ATOM 555 CB GLU P 32 0.373 -7.604 -1.818 1.00 0.00 C ATOM 556 CG GLU P 32 0.240 -8.535 -0.606 1.00 0.00 C ATOM 557 CD GLU P 32 0.877 -9.930 -0.813 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.510 -10.199 -1.865 1.00 0.00 O ATOM 559 OE2 GLU P 32 0.782 -10.773 0.113 1.00 0.00 O ATOM 0 H GLU P 32 -2.079 -7.170 -1.868 1.00 0.00 H new ATOM 0 HA GLU P 32 0.038 -5.890 -0.553 1.00 0.00 H new ATOM 0 HB2 GLU P 32 -0.121 -8.058 -2.677 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.426 -7.496 -2.076 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.704 -8.059 0.258 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.817 -8.660 -0.371 1.00 0.00 H new ATOM 566 N GLU P 33 -0.181 -5.190 -3.802 1.00 0.00 N ATOM 567 CA GLU P 33 0.286 -4.286 -4.869 1.00 0.00 C ATOM 568 C GLU P 33 0.280 -2.809 -4.448 1.00 0.00 C ATOM 569 O GLU P 33 1.208 -2.086 -4.809 1.00 0.00 O ATOM 570 CB GLU P 33 -0.562 -4.490 -6.142 1.00 0.00 C ATOM 571 CG GLU P 33 -0.164 -3.600 -7.331 1.00 0.00 C ATOM 572 CD GLU P 33 -1.162 -3.747 -8.494 1.00 0.00 C ATOM 573 OE1 GLU P 33 -0.982 -4.646 -9.350 1.00 0.00 O ATOM 574 OE2 GLU P 33 -2.126 -2.943 -8.564 1.00 0.00 O ATOM 0 H GLU P 33 -0.943 -5.802 -4.094 1.00 0.00 H new ATOM 0 HA GLU P 33 1.325 -4.544 -5.075 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.489 -5.534 -6.447 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.608 -4.302 -5.899 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.124 -2.559 -7.012 1.00 0.00 H new ATOM 0 HG3 GLU P 33 0.836 -3.868 -7.671 1.00 0.00 H new ATOM 581 N ILE P 34 -0.709 -2.356 -3.666 1.00 0.00 N ATOM 582 CA ILE P 34 -0.758 -0.969 -3.163 1.00 0.00 C ATOM 583 C ILE P 34 0.059 -0.797 -1.875 1.00 0.00 C ATOM 584 O ILE P 34 0.655 0.257 -1.655 1.00 0.00 O ATOM 585 CB ILE P 34 -2.210 -0.429 -3.060 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.946 -0.730 -1.736 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.063 -0.951 -4.230 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.744 0.354 -0.668 1.00 0.00 C ATOM 0 H ILE P 34 -1.494 -2.933 -3.364 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.271 -0.338 -3.906 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.093 0.654 -3.098 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.012 -0.837 -1.937 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.598 -1.686 -1.344 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.078 -0.563 -4.142 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.628 -0.620 -5.173 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.088 -2.040 -4.204 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.288 0.080 0.236 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.682 0.446 -0.439 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.118 1.307 -1.042 1.00 0.00 H new ATOM 600 N ALA P 35 0.135 -1.834 -1.035 1.00 0.00 N ATOM 601 CA ALA P 35 0.842 -1.803 0.248 1.00 0.00 C ATOM 602 C ALA P 35 2.372 -1.713 0.080 1.00 0.00 C ATOM 603 O ALA P 35 3.075 -1.132 0.913 1.00 0.00 O ATOM 604 CB ALA P 35 0.446 -3.059 1.033 1.00 0.00 C ATOM 0 H ALA P 35 -0.301 -2.735 -1.232 1.00 0.00 H new ATOM 0 HA ALA P 35 0.553 -0.904 0.792 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.958 -3.063 1.995 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.632 -3.062 1.196 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.730 -3.946 0.467 1.00 0.00 H new ATOM 610 N VAL P 36 2.872 -2.264 -1.029 1.00 0.00 N ATOM 611 CA VAL P 36 4.289 -2.467 -1.362 1.00 0.00 C ATOM 612 C VAL P 36 5.104 -1.172 -1.455 1.00 0.00 C ATOM 613 O VAL P 36 6.290 -1.175 -1.119 1.00 0.00 O ATOM 614 CB VAL P 36 4.332 -3.302 -2.668 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.498 -3.035 -3.622 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.323 -4.796 -2.329 1.00 0.00 C ATOM 0 H VAL P 36 2.258 -2.604 -1.769 1.00 0.00 H new ATOM 0 HA VAL P 36 4.777 -3.002 -0.547 1.00 0.00 H new ATOM 0 HB VAL P 36 3.440 -2.981 -3.207 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.410 -3.683 -4.494 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.476 -1.993 -3.940 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.439 -3.239 -3.112 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.353 -5.378 -3.250 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.194 -5.036 -1.719 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.415 -5.038 -1.776 1.00 0.00 H new ATOM 626 N TRP P 37 4.482 -0.061 -1.857 1.00 0.00 N ATOM 627 CA TRP P 37 5.122 1.258 -1.999 1.00 0.00 C ATOM 628 C TRP P 37 4.548 2.324 -1.053 1.00 0.00 C ATOM 629 O TRP P 37 4.928 3.495 -1.128 1.00 0.00 O ATOM 630 CB TRP P 37 5.094 1.689 -3.472 1.00 0.00 C ATOM 631 CG TRP P 37 3.773 1.535 -4.152 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.321 0.393 -4.708 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.698 2.506 -4.306 1.00 0.00 C ATOM 634 NE1 TRP P 37 2.030 0.570 -5.144 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.583 1.854 -4.916 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.553 3.867 -3.973 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.367 2.514 -5.152 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.344 4.545 -4.225 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.251 3.872 -4.801 1.00 0.00 C ATOM 0 H TRP P 37 3.492 -0.049 -2.101 1.00 0.00 H new ATOM 0 HA TRP P 37 6.162 1.158 -1.688 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.398 2.734 -3.535 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.837 1.108 -4.019 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.888 -0.522 -4.797 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.470 -0.161 -5.583 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.378 4.397 -3.519 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.466 1.989 -5.596 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.255 5.592 -3.974 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.677 4.397 -4.974 1.00 0.00 H new ATOM 650 N THR P 38 3.662 1.924 -0.136 1.00 0.00 N ATOM 651 CA THR P 38 3.007 2.815 0.842 1.00 0.00 C ATOM 652 C THR P 38 3.400 2.519 2.291 1.00 0.00 C ATOM 653 O THR P 38 2.874 3.149 3.203 1.00 0.00 O ATOM 654 CB THR P 38 1.480 2.815 0.670 1.00 0.00 C ATOM 655 OG1 THR P 38 0.969 1.513 0.794 1.00 0.00 O ATOM 656 CG2 THR P 38 1.082 3.340 -0.709 1.00 0.00 C ATOM 0 H THR P 38 3.370 0.951 -0.046 1.00 0.00 H new ATOM 0 HA THR P 38 3.376 3.817 0.625 1.00 0.00 H new ATOM 0 HB THR P 38 1.071 3.461 1.447 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.875 1.112 -0.095 1.00 0.00 H new ATOM 0 HG21 THR P 38 -0.004 3.329 -0.803 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.446 4.360 -0.829 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.519 2.706 -1.480 1.00 0.00 H new ATOM 664 N ASN P 39 4.351 1.605 2.522 1.00 0.00 N ATOM 665 CA ASN P 39 4.784 1.141 3.850 1.00 0.00 C ATOM 666 C ASN P 39 3.637 0.540 4.699 1.00 0.00 C ATOM 667 O ASN P 39 3.518 0.797 5.901 1.00 0.00 O ATOM 668 CB ASN P 39 5.587 2.253 4.558 1.00 0.00 C ATOM 669 CG ASN P 39 6.438 1.753 5.719 1.00 0.00 C ATOM 670 OD1 ASN P 39 6.721 0.572 5.878 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.913 2.649 6.556 1.00 0.00 N ATOM 0 H ASN P 39 4.859 1.151 1.763 1.00 0.00 H new ATOM 0 HA ASN P 39 5.457 0.294 3.713 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.234 2.741 3.829 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.895 3.010 4.927 1.00 0.00 H new ATOM 0 HD21 ASN P 39 7.511 2.358 7.329 1.00 0.00 H new ATOM 0 HD22 ASN P 39 6.683 3.635 6.432 1.00 0.00 H new ATOM 678 N LEU P 40 2.773 -0.245 4.051 1.00 0.00 N ATOM 679 CA LEU P 40 1.673 -1.004 4.658 1.00 0.00 C ATOM 680 C LEU P 40 1.875 -2.523 4.479 1.00 0.00 C ATOM 681 O LEU P 40 2.848 -2.979 3.872 1.00 0.00 O ATOM 682 CB LEU P 40 0.341 -0.530 4.029 1.00 0.00 C ATOM 683 CG LEU P 40 -0.057 0.927 4.316 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.351 1.257 3.573 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.295 1.152 5.807 1.00 0.00 C ATOM 0 H LEU P 40 2.822 -0.376 3.041 1.00 0.00 H new ATOM 0 HA LEU P 40 1.651 -0.819 5.732 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.404 -0.663 2.949 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.458 -1.181 4.384 1.00 0.00 H new ATOM 0 HG LEU P 40 0.759 1.568 3.983 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.634 2.290 3.776 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.199 1.126 2.502 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.145 0.590 3.911 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.575 2.192 5.978 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.098 0.499 6.150 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.617 0.926 6.359 1.00 0.00 H new ATOM 697 N THR P 41 0.928 -3.310 4.993 1.00 0.00 N ATOM 698 CA THR P 41 0.782 -4.752 4.720 1.00 0.00 C ATOM 699 C THR P 41 -0.653 -5.031 4.264 1.00 0.00 C ATOM 700 O THR P 41 -1.543 -4.210 4.496 1.00 0.00 O ATOM 701 CB THR P 41 1.205 -5.606 5.926 1.00 0.00 C ATOM 702 OG1 THR P 41 1.170 -6.972 5.576 1.00 0.00 O ATOM 703 CG2 THR P 41 0.317 -5.416 7.157 1.00 0.00 C ATOM 0 H THR P 41 0.216 -2.956 5.632 1.00 0.00 H new ATOM 0 HA THR P 41 1.457 -5.040 3.914 1.00 0.00 H new ATOM 0 HB THR P 41 2.211 -5.276 6.186 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.442 -7.514 6.346 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.677 -6.051 7.967 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.349 -4.373 7.472 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.709 -5.689 6.911 1.00 0.00 H new ATOM 711 N GLU P 42 -0.916 -6.166 3.614 1.00 0.00 N ATOM 712 CA GLU P 42 -2.220 -6.436 2.986 1.00 0.00 C ATOM 713 C GLU P 42 -3.390 -6.413 3.981 1.00 0.00 C ATOM 714 O GLU P 42 -4.498 -6.030 3.615 1.00 0.00 O ATOM 715 CB GLU P 42 -2.158 -7.738 2.175 1.00 0.00 C ATOM 716 CG GLU P 42 -2.378 -9.050 2.945 1.00 0.00 C ATOM 717 CD GLU P 42 -3.868 -9.417 3.076 1.00 0.00 C ATOM 718 OE1 GLU P 42 -4.547 -9.616 2.044 1.00 0.00 O ATOM 719 OE2 GLU P 42 -4.387 -9.544 4.209 1.00 0.00 O ATOM 0 H GLU P 42 -0.240 -6.922 3.506 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.427 -5.617 2.298 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -2.905 -7.680 1.384 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.183 -7.789 1.690 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -1.852 -9.858 2.437 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -1.941 -8.961 3.939 1.00 0.00 H new ATOM 726 N ALA P 43 -3.128 -6.742 5.249 1.00 0.00 N ATOM 727 CA ALA P 43 -4.102 -6.690 6.337 1.00 0.00 C ATOM 728 C ALA P 43 -4.544 -5.251 6.671 1.00 0.00 C ATOM 729 O ALA P 43 -5.731 -5.017 6.891 1.00 0.00 O ATOM 730 CB ALA P 43 -3.508 -7.402 7.557 1.00 0.00 C ATOM 0 H ALA P 43 -2.208 -7.060 5.553 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.010 -7.202 6.020 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.223 -7.372 8.379 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.290 -8.439 7.303 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.588 -6.901 7.858 1.00 0.00 H new ATOM 736 N ARG P 44 -3.635 -4.264 6.630 1.00 0.00 N ATOM 737 CA ARG P 44 -3.969 -2.829 6.762 1.00 0.00 C ATOM 738 C ARG P 44 -4.915 -2.402 5.641 1.00 0.00 C ATOM 739 O ARG P 44 -5.939 -1.776 5.898 1.00 0.00 O ATOM 740 CB ARG P 44 -2.701 -1.952 6.724 1.00 0.00 C ATOM 741 CG ARG P 44 -1.727 -2.149 7.895 1.00 0.00 C ATOM 742 CD ARG P 44 -2.218 -1.456 9.170 1.00 0.00 C ATOM 743 NE ARG P 44 -1.297 -1.698 10.301 1.00 0.00 N ATOM 744 CZ ARG P 44 -0.652 -0.806 11.035 1.00 0.00 C ATOM 745 NH1 ARG P 44 -0.716 0.474 10.820 1.00 0.00 N ATOM 746 NH2 ARG P 44 0.085 -1.187 12.038 1.00 0.00 N ATOM 0 H ARG P 44 -2.638 -4.437 6.503 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.457 -2.690 7.727 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.169 -2.152 5.794 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -3.005 -0.905 6.698 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.601 -3.215 8.087 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.748 -1.756 7.622 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -2.306 -0.384 8.993 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.213 -1.820 9.424 1.00 0.00 H new ATOM 0 HE ARG P 44 -1.139 -2.675 10.546 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -1.285 0.835 10.054 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -0.198 1.118 11.417 1.00 0.00 H new ATOM 0 HH21 ARG P 44 0.168 -2.179 12.262 1.00 0.00 H new ATOM 0 HH22 ARG P 44 0.580 -0.494 12.600 1.00 0.00 H new ATOM 760 N VAL P 45 -4.610 -2.805 4.405 1.00 0.00 N ATOM 761 CA VAL P 45 -5.447 -2.510 3.231 1.00 0.00 C ATOM 762 C VAL P 45 -6.812 -3.199 3.350 1.00 0.00 C ATOM 763 O VAL P 45 -7.839 -2.558 3.139 1.00 0.00 O ATOM 764 CB VAL P 45 -4.733 -2.898 1.921 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.486 -2.354 0.704 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.300 -2.355 1.874 1.00 0.00 C ATOM 0 H VAL P 45 -3.774 -3.347 4.186 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.616 -1.434 3.201 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.710 -3.987 1.894 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -4.961 -2.642 -0.207 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.495 -2.765 0.687 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.538 -1.267 0.765 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.830 -2.649 0.936 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.321 -1.267 1.944 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.729 -2.762 2.709 1.00 0.00 H new ATOM 776 N ARG P 46 -6.851 -4.468 3.778 1.00 0.00 N ATOM 777 CA ARG P 46 -8.081 -5.239 4.027 1.00 0.00 C ATOM 778 C ARG P 46 -8.978 -4.552 5.062 1.00 0.00 C ATOM 779 O ARG P 46 -10.169 -4.371 4.818 1.00 0.00 O ATOM 780 CB ARG P 46 -7.687 -6.662 4.470 1.00 0.00 C ATOM 781 CG ARG P 46 -8.864 -7.647 4.460 1.00 0.00 C ATOM 782 CD ARG P 46 -8.548 -8.922 5.257 1.00 0.00 C ATOM 783 NE ARG P 46 -7.423 -9.705 4.698 1.00 0.00 N ATOM 784 CZ ARG P 46 -7.400 -10.998 4.431 1.00 0.00 C ATOM 785 NH1 ARG P 46 -8.452 -11.765 4.510 1.00 0.00 N ATOM 786 NH2 ARG P 46 -6.280 -11.545 4.076 1.00 0.00 N ATOM 0 H ARG P 46 -6.004 -5.004 3.967 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.666 -5.295 3.109 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -6.903 -7.036 3.812 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.266 -6.619 5.475 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.746 -7.164 4.881 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.107 -7.912 3.431 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -8.314 -8.649 6.286 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -9.438 -9.551 5.288 1.00 0.00 H new ATOM 0 HE ARG P 46 -6.568 -9.187 4.496 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -9.350 -11.371 4.790 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -8.376 -12.759 4.292 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -5.435 -10.978 4.007 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -6.244 -12.542 3.866 1.00 0.00 H new ATOM 800 N VAL P 47 -8.403 -4.105 6.182 1.00 0.00 N ATOM 801 CA VAL P 47 -9.098 -3.346 7.238 1.00 0.00 C ATOM 802 C VAL P 47 -9.632 -2.015 6.708 1.00 0.00 C ATOM 803 O VAL P 47 -10.791 -1.681 6.963 1.00 0.00 O ATOM 804 CB VAL P 47 -8.162 -3.127 8.446 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.706 -2.117 9.466 1.00 0.00 C ATOM 806 CG2 VAL P 47 -7.949 -4.449 9.190 1.00 0.00 C ATOM 0 H VAL P 47 -7.417 -4.262 6.389 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.956 -3.932 7.568 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.234 -2.735 8.031 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -7.998 -2.012 10.288 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.846 -1.150 8.982 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.662 -2.470 9.854 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.287 -4.285 10.041 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.909 -4.826 9.544 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.499 -5.178 8.516 1.00 0.00 H new ATOM 816 N TRP P 48 -8.833 -1.272 5.940 1.00 0.00 N ATOM 817 CA TRP P 48 -9.250 0.015 5.383 1.00 0.00 C ATOM 818 C TRP P 48 -10.412 -0.140 4.396 1.00 0.00 C ATOM 819 O TRP P 48 -11.433 0.527 4.541 1.00 0.00 O ATOM 820 CB TRP P 48 -8.060 0.711 4.722 1.00 0.00 C ATOM 821 CG TRP P 48 -8.321 2.145 4.390 1.00 0.00 C ATOM 822 CD1 TRP P 48 -8.024 3.198 5.184 1.00 0.00 C ATOM 823 CD2 TRP P 48 -8.948 2.707 3.197 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.399 4.370 4.556 1.00 0.00 N ATOM 825 CE2 TRP P 48 -8.962 4.128 3.323 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.490 2.165 2.013 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.467 4.968 2.321 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -10.023 2.992 1.010 1.00 0.00 C ATOM 829 CH2 TRP P 48 -10.022 4.389 1.165 1.00 0.00 C ATOM 0 H TRP P 48 -7.883 -1.544 5.688 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.610 0.635 6.204 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.198 0.651 5.387 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.797 0.176 3.809 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.564 3.133 6.159 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -8.274 5.300 4.956 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.495 1.094 1.875 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.431 6.041 2.434 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.436 2.552 0.114 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.447 5.018 0.397 1.00 0.00 H new ATOM 840 N PHE P 49 -10.312 -1.077 3.448 1.00 0.00 N ATOM 841 CA PHE P 49 -11.367 -1.357 2.469 1.00 0.00 C ATOM 842 C PHE P 49 -12.623 -1.991 3.090 1.00 0.00 C ATOM 843 O PHE P 49 -13.706 -1.856 2.516 1.00 0.00 O ATOM 844 CB PHE P 49 -10.799 -2.213 1.326 1.00 0.00 C ATOM 845 CG PHE P 49 -10.164 -1.386 0.223 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.830 -0.943 0.319 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.931 -1.023 -0.899 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.270 -0.139 -0.689 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.367 -0.237 -1.911 1.00 0.00 C ATOM 850 CZ PHE P 49 -9.043 0.217 -1.805 1.00 0.00 C ATOM 0 H PHE P 49 -9.488 -1.668 3.338 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.702 -0.401 2.066 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.056 -2.901 1.730 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.599 -2.820 0.902 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.233 -1.223 1.174 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.957 -1.351 -0.980 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.249 0.203 -0.605 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.955 0.022 -2.779 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.620 0.839 -2.580 1.00 0.00 H new ATOM 860 N LYS P 50 -12.521 -2.626 4.265 1.00 0.00 N ATOM 861 CA LYS P 50 -13.679 -3.080 5.058 1.00 0.00 C ATOM 862 C LYS P 50 -14.385 -1.904 5.744 1.00 0.00 C ATOM 863 O LYS P 50 -15.610 -1.817 5.703 1.00 0.00 O ATOM 864 CB LYS P 50 -13.224 -4.163 6.055 1.00 0.00 C ATOM 865 CG LYS P 50 -14.408 -4.785 6.816 1.00 0.00 C ATOM 866 CD LYS P 50 -14.003 -5.974 7.700 1.00 0.00 C ATOM 867 CE LYS P 50 -13.081 -5.559 8.856 1.00 0.00 C ATOM 868 NZ LYS P 50 -12.792 -6.704 9.760 1.00 0.00 N ATOM 0 H LYS P 50 -11.624 -2.843 4.699 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.420 -3.524 4.393 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.687 -4.946 5.519 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.524 -3.727 6.768 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -14.873 -4.020 7.438 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.160 -5.114 6.099 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -14.899 -6.444 8.105 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -13.499 -6.723 7.088 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -12.147 -5.166 8.455 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -13.548 -4.754 9.424 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -12.167 -6.390 10.530 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -13.682 -7.063 10.161 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -12.325 -7.462 9.222 1.00 0.00 H new ATOM 882 N ASN P 51 -13.624 -0.963 6.312 1.00 0.00 N ATOM 883 CA ASN P 51 -14.172 0.254 6.924 1.00 0.00 C ATOM 884 C ASN P 51 -14.735 1.255 5.896 1.00 0.00 C ATOM 885 O ASN P 51 -15.762 1.883 6.156 1.00 0.00 O ATOM 886 CB ASN P 51 -13.097 0.909 7.812 1.00 0.00 C ATOM 887 CG ASN P 51 -12.986 0.244 9.171 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.625 0.639 10.136 1.00 0.00 O ATOM 889 ND2 ASN P 51 -12.185 -0.788 9.295 1.00 0.00 N ATOM 0 H ASN P 51 -12.607 -1.023 6.361 1.00 0.00 H new ATOM 0 HA ASN P 51 -15.024 -0.043 7.536 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -12.133 0.860 7.307 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -13.333 1.965 7.945 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -12.096 -1.259 10.195 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.651 -1.119 8.491 1.00 0.00 H new