USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=10 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 50 LYS NZ :NH3+ 146:sc= 0.769 (180deg=0) USER MOD Set 1.2: P 51 ASN : amide:sc= 0.674 K(o=1.4,f=-3.5) USER MOD Single : P 9 THR OG1 : rot 180:sc= 0.229 USER MOD Single : P 10 SER OG : rot 180:sc= 0.00594 USER MOD Single : P 11 GLN : amide:sc= 0.913 K(o=0.91,f=-0.15) USER MOD Single : P 12 GLN : amide:sc= 1.41 K(o=1.4,f=-4!) USER MOD Single : P 14 GLN : amide:sc= 0.802 K(o=0.8,f=-0.0095) USER MOD Single : P 19 THR OG1 : rot -110:sc= 0.961 USER MOD Single : P 21 GLN : amide:sc= 0.919 K(o=0.92,f=-0.036) USER MOD Single : P 23 ASN : amide:sc= 0.0564 K(o=0.056,f=-4.6!) USER MOD Single : P 24 HIS : no HD1:sc= -0.0253 X(o=-0.025,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -120:sc= 0 (180deg=-0.0302) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 30 THR OG1 : rot 180:sc= 0.902 USER MOD Single : P 38 THR OG1 : rot -97:sc= 0.773 USER MOD Single : P 39 ASN : amide:sc= -0.01 K(o=-0.01,f=-0.9) USER MOD Single : P 41 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 158 N PHE P 8 -2.723 5.153 10.197 1.00 0.00 N ATOM 159 CA PHE P 8 -2.256 5.561 8.867 1.00 0.00 C ATOM 160 C PHE P 8 -1.728 7.004 8.853 1.00 0.00 C ATOM 161 O PHE P 8 -2.051 7.812 9.728 1.00 0.00 O ATOM 162 CB PHE P 8 -3.402 5.387 7.860 1.00 0.00 C ATOM 163 CG PHE P 8 -3.927 3.967 7.723 1.00 0.00 C ATOM 164 CD1 PHE P 8 -4.888 3.471 8.626 1.00 0.00 C ATOM 165 CD2 PHE P 8 -3.464 3.142 6.680 1.00 0.00 C ATOM 166 CE1 PHE P 8 -5.369 2.156 8.498 1.00 0.00 C ATOM 167 CE2 PHE P 8 -3.962 1.835 6.539 1.00 0.00 C ATOM 168 CZ PHE P 8 -4.911 1.339 7.452 1.00 0.00 C ATOM 0 HA PHE P 8 -1.417 4.924 8.586 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.226 6.036 8.155 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.062 5.728 6.882 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -5.257 4.104 9.420 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -2.724 3.514 5.987 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -6.091 1.774 9.205 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -3.616 1.211 5.729 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.286 0.332 7.348 1.00 0.00 H new ATOM 178 N THR P 9 -0.929 7.347 7.841 1.00 0.00 N ATOM 179 CA THR P 9 -0.432 8.717 7.612 1.00 0.00 C ATOM 180 C THR P 9 -1.369 9.489 6.693 1.00 0.00 C ATOM 181 O THR P 9 -2.102 8.897 5.895 1.00 0.00 O ATOM 182 CB THR P 9 0.995 8.775 7.032 1.00 0.00 C ATOM 183 OG1 THR P 9 0.990 8.562 5.635 1.00 0.00 O ATOM 184 CG2 THR P 9 1.953 7.771 7.661 1.00 0.00 C ATOM 0 H THR P 9 -0.601 6.677 7.145 1.00 0.00 H new ATOM 0 HA THR P 9 -0.400 9.177 8.600 1.00 0.00 H new ATOM 0 HB THR P 9 1.351 9.778 7.268 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.908 8.606 5.294 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.937 7.871 7.203 1.00 0.00 H new ATOM 0 HG22 THR P 9 2.030 7.963 8.731 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.578 6.760 7.500 1.00 0.00 H new ATOM 192 N SER P 10 -1.284 10.819 6.721 1.00 0.00 N ATOM 193 CA SER P 10 -2.059 11.693 5.834 1.00 0.00 C ATOM 194 C SER P 10 -1.839 11.430 4.341 1.00 0.00 C ATOM 195 O SER P 10 -2.690 11.829 3.546 1.00 0.00 O ATOM 196 CB SER P 10 -1.725 13.162 6.097 1.00 0.00 C ATOM 197 OG SER P 10 -1.639 13.442 7.486 1.00 0.00 O ATOM 0 H SER P 10 -0.673 11.325 7.362 1.00 0.00 H new ATOM 0 HA SER P 10 -3.100 11.467 6.065 1.00 0.00 H new ATOM 0 HB2 SER P 10 -0.779 13.411 5.617 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.489 13.795 5.645 1.00 0.00 H new ATOM 0 HG SER P 10 -1.423 14.389 7.616 1.00 0.00 H new ATOM 203 N GLN P 11 -0.740 10.767 3.951 1.00 0.00 N ATOM 204 CA GLN P 11 -0.436 10.419 2.562 1.00 0.00 C ATOM 205 C GLN P 11 -0.877 8.990 2.204 1.00 0.00 C ATOM 206 O GLN P 11 -1.434 8.795 1.125 1.00 0.00 O ATOM 207 CB GLN P 11 1.060 10.646 2.302 1.00 0.00 C ATOM 208 CG GLN P 11 1.408 10.586 0.805 1.00 0.00 C ATOM 209 CD GLN P 11 0.735 11.687 -0.022 1.00 0.00 C ATOM 210 OE1 GLN P 11 0.754 12.862 0.323 1.00 0.00 O ATOM 211 NE2 GLN P 11 0.113 11.372 -1.137 1.00 0.00 N ATOM 0 H GLN P 11 -0.026 10.453 4.608 1.00 0.00 H new ATOM 0 HA GLN P 11 -1.012 11.072 1.906 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.353 11.617 2.702 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.638 9.893 2.838 1.00 0.00 H new ATOM 0 HG2 GLN P 11 2.489 10.663 0.688 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.113 9.614 0.410 1.00 0.00 H new ATOM 0 HE21 GLN P 11 0.082 10.401 -1.447 1.00 0.00 H new ATOM 0 HE22 GLN P 11 -0.339 12.099 -1.692 1.00 0.00 H new ATOM 220 N GLN P 12 -0.717 8.006 3.102 1.00 0.00 N ATOM 221 CA GLN P 12 -1.177 6.623 2.868 1.00 0.00 C ATOM 222 C GLN P 12 -2.678 6.590 2.561 1.00 0.00 C ATOM 223 O GLN P 12 -3.117 5.932 1.617 1.00 0.00 O ATOM 224 CB GLN P 12 -0.919 5.757 4.107 1.00 0.00 C ATOM 225 CG GLN P 12 0.566 5.470 4.339 1.00 0.00 C ATOM 226 CD GLN P 12 0.801 4.694 5.631 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.083 4.815 6.615 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.815 3.864 5.671 1.00 0.00 N ATOM 0 H GLN P 12 -0.268 8.142 4.007 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.621 6.233 2.015 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.328 6.258 4.985 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.453 4.813 4.001 1.00 0.00 H new ATOM 0 HG2 GLN P 12 0.962 4.902 3.497 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.116 6.410 4.375 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.419 3.757 4.856 1.00 0.00 H new ATOM 0 HE22 GLN P 12 2.000 3.326 6.517 1.00 0.00 H new ATOM 237 N LEU P 13 -3.451 7.373 3.322 1.00 0.00 N ATOM 238 CA LEU P 13 -4.897 7.538 3.143 1.00 0.00 C ATOM 239 C LEU P 13 -5.284 8.012 1.730 1.00 0.00 C ATOM 240 O LEU P 13 -6.319 7.593 1.212 1.00 0.00 O ATOM 241 CB LEU P 13 -5.397 8.545 4.192 1.00 0.00 C ATOM 242 CG LEU P 13 -5.199 8.082 5.651 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.316 9.257 6.618 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.192 6.992 6.039 1.00 0.00 C ATOM 0 H LEU P 13 -3.079 7.922 4.097 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.367 6.563 3.273 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -4.877 9.492 4.048 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.457 8.735 4.022 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.194 7.665 5.718 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.173 8.904 7.639 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.555 10.000 6.381 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.304 9.707 6.525 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.019 6.694 7.073 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.208 7.372 5.936 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.059 6.130 5.386 1.00 0.00 H new ATOM 256 N GLN P 14 -4.442 8.832 1.086 1.00 0.00 N ATOM 257 CA GLN P 14 -4.677 9.328 -0.278 1.00 0.00 C ATOM 258 C GLN P 14 -4.526 8.209 -1.311 1.00 0.00 C ATOM 259 O GLN P 14 -5.337 8.094 -2.228 1.00 0.00 O ATOM 260 CB GLN P 14 -3.720 10.474 -0.656 1.00 0.00 C ATOM 261 CG GLN P 14 -3.595 11.592 0.381 1.00 0.00 C ATOM 262 CD GLN P 14 -4.919 12.232 0.794 1.00 0.00 C ATOM 263 OE1 GLN P 14 -5.830 12.445 0.003 1.00 0.00 O ATOM 264 NE2 GLN P 14 -5.060 12.580 2.055 1.00 0.00 N ATOM 0 H GLN P 14 -3.573 9.172 1.499 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.700 9.705 -0.286 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.730 10.054 -0.834 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -4.056 10.910 -1.597 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.108 11.191 1.270 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -2.941 12.368 -0.018 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -4.306 12.406 2.719 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -5.923 13.024 2.368 1.00 0.00 H new ATOM 273 N GLU P 15 -3.508 7.357 -1.152 1.00 0.00 N ATOM 274 CA GLU P 15 -3.264 6.234 -2.065 1.00 0.00 C ATOM 275 C GLU P 15 -4.353 5.161 -1.928 1.00 0.00 C ATOM 276 O GLU P 15 -4.776 4.574 -2.924 1.00 0.00 O ATOM 277 CB GLU P 15 -1.873 5.619 -1.828 1.00 0.00 C ATOM 278 CG GLU P 15 -0.710 6.615 -1.679 1.00 0.00 C ATOM 279 CD GLU P 15 -0.654 7.731 -2.744 1.00 0.00 C ATOM 280 OE1 GLU P 15 -0.967 7.480 -3.933 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.253 8.868 -2.392 1.00 0.00 O ATOM 0 H GLU P 15 -2.832 7.425 -0.391 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.297 6.626 -3.082 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.918 5.006 -0.928 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.648 4.950 -2.658 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.775 7.078 -0.695 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.228 6.060 -1.709 1.00 0.00 H new ATOM 288 N LEU P 16 -4.859 4.958 -0.706 1.00 0.00 N ATOM 289 CA LEU P 16 -5.961 4.047 -0.402 1.00 0.00 C ATOM 290 C LEU P 16 -7.280 4.530 -1.022 1.00 0.00 C ATOM 291 O LEU P 16 -7.909 3.779 -1.767 1.00 0.00 O ATOM 292 CB LEU P 16 -6.066 3.896 1.123 1.00 0.00 C ATOM 293 CG LEU P 16 -4.906 3.079 1.724 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.729 3.404 3.202 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.162 1.579 1.577 1.00 0.00 C ATOM 0 H LEU P 16 -4.501 5.438 0.120 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.759 3.072 -0.845 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.083 4.885 1.581 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.011 3.413 1.371 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.001 3.347 1.179 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -3.905 2.817 3.608 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.509 4.465 3.317 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.646 3.163 3.740 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.329 1.024 2.009 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.083 1.314 2.097 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.257 1.328 0.521 1.00 0.00 H new ATOM 307 N GLU P 17 -7.675 5.791 -0.808 1.00 0.00 N ATOM 308 CA GLU P 17 -8.911 6.313 -1.412 1.00 0.00 C ATOM 309 C GLU P 17 -8.832 6.471 -2.938 1.00 0.00 C ATOM 310 O GLU P 17 -9.860 6.355 -3.605 1.00 0.00 O ATOM 311 CB GLU P 17 -9.409 7.594 -0.720 1.00 0.00 C ATOM 312 CG GLU P 17 -8.637 8.874 -1.066 1.00 0.00 C ATOM 313 CD GLU P 17 -9.273 10.099 -0.379 1.00 0.00 C ATOM 314 OE1 GLU P 17 -9.081 10.294 0.846 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.983 10.877 -1.063 1.00 0.00 O ATOM 0 H GLU P 17 -7.167 6.461 -0.231 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.663 5.544 -1.236 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.458 7.742 -0.979 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.365 7.444 0.359 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.598 8.774 -0.752 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.631 9.020 -2.146 1.00 0.00 H new ATOM 322 N ALA P 18 -7.636 6.672 -3.504 1.00 0.00 N ATOM 323 CA ALA P 18 -7.429 6.718 -4.951 1.00 0.00 C ATOM 324 C ALA P 18 -7.492 5.318 -5.585 1.00 0.00 C ATOM 325 O ALA P 18 -8.208 5.115 -6.568 1.00 0.00 O ATOM 326 CB ALA P 18 -6.099 7.418 -5.250 1.00 0.00 C ATOM 0 H ALA P 18 -6.781 6.808 -2.965 1.00 0.00 H new ATOM 0 HA ALA P 18 -8.239 7.291 -5.403 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.941 7.454 -6.328 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -6.125 8.433 -4.853 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.284 6.866 -4.782 1.00 0.00 H new ATOM 332 N THR P 19 -6.805 4.323 -5.007 1.00 0.00 N ATOM 333 CA THR P 19 -6.803 2.954 -5.552 1.00 0.00 C ATOM 334 C THR P 19 -8.156 2.252 -5.374 1.00 0.00 C ATOM 335 O THR P 19 -8.540 1.436 -6.211 1.00 0.00 O ATOM 336 CB THR P 19 -5.620 2.139 -5.010 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.281 1.140 -5.951 1.00 0.00 O ATOM 338 CG2 THR P 19 -5.872 1.458 -3.667 1.00 0.00 C ATOM 0 H THR P 19 -6.244 4.438 -4.163 1.00 0.00 H new ATOM 0 HA THR P 19 -6.658 3.030 -6.630 1.00 0.00 H new ATOM 0 HB THR P 19 -4.816 2.858 -4.849 1.00 0.00 H new ATOM 0 HG1 THR P 19 -5.523 0.260 -5.595 1.00 0.00 H new ATOM 0 HG21 THR P 19 -4.981 0.907 -3.366 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.104 2.212 -2.915 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.711 0.768 -3.760 1.00 0.00 H new ATOM 346 N PHE P 20 -8.938 2.650 -4.362 1.00 0.00 N ATOM 347 CA PHE P 20 -10.328 2.231 -4.150 1.00 0.00 C ATOM 348 C PHE P 20 -11.255 2.616 -5.321 1.00 0.00 C ATOM 349 O PHE P 20 -12.242 1.926 -5.567 1.00 0.00 O ATOM 350 CB PHE P 20 -10.800 2.836 -2.813 1.00 0.00 C ATOM 351 CG PHE P 20 -12.257 2.630 -2.422 1.00 0.00 C ATOM 352 CD1 PHE P 20 -12.859 1.358 -2.506 1.00 0.00 C ATOM 353 CD2 PHE P 20 -13.007 3.716 -1.928 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.199 1.177 -2.114 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.347 3.535 -1.537 1.00 0.00 C ATOM 356 CZ PHE P 20 -14.942 2.265 -1.629 1.00 0.00 C ATOM 0 H PHE P 20 -8.608 3.295 -3.644 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.375 1.143 -4.107 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.177 2.423 -2.019 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.609 3.909 -2.843 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -12.289 0.517 -2.873 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.551 4.692 -1.849 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -14.656 0.201 -2.186 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -14.919 4.373 -1.166 1.00 0.00 H new ATOM 0 HZ PHE P 20 -15.970 2.126 -1.327 1.00 0.00 H new ATOM 366 N GLN P 21 -10.929 3.663 -6.096 1.00 0.00 N ATOM 367 CA GLN P 21 -11.731 4.065 -7.260 1.00 0.00 C ATOM 368 C GLN P 21 -11.555 3.129 -8.467 1.00 0.00 C ATOM 369 O GLN P 21 -12.528 2.837 -9.167 1.00 0.00 O ATOM 370 CB GLN P 21 -11.400 5.504 -7.692 1.00 0.00 C ATOM 371 CG GLN P 21 -11.490 6.575 -6.598 1.00 0.00 C ATOM 372 CD GLN P 21 -12.749 6.475 -5.740 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.875 6.477 -6.223 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.605 6.373 -4.439 1.00 0.00 N ATOM 0 H GLN P 21 -10.110 4.249 -5.935 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.770 4.002 -6.935 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -10.390 5.516 -8.101 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -12.075 5.783 -8.501 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.615 6.497 -5.953 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -11.456 7.560 -7.063 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.672 6.370 -4.028 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.427 6.296 -3.839 1.00 0.00 H new ATOM 383 N ARG P 22 -10.325 2.649 -8.708 1.00 0.00 N ATOM 384 CA ARG P 22 -9.994 1.712 -9.804 1.00 0.00 C ATOM 385 C ARG P 22 -10.197 0.242 -9.425 1.00 0.00 C ATOM 386 O ARG P 22 -10.442 -0.585 -10.303 1.00 0.00 O ATOM 387 CB ARG P 22 -8.571 1.973 -10.337 1.00 0.00 C ATOM 388 CG ARG P 22 -7.477 1.794 -9.274 1.00 0.00 C ATOM 389 CD ARG P 22 -6.069 1.972 -9.844 1.00 0.00 C ATOM 390 NE ARG P 22 -5.066 1.752 -8.786 1.00 0.00 N ATOM 391 CZ ARG P 22 -3.758 1.890 -8.860 1.00 0.00 C ATOM 392 NH1 ARG P 22 -3.149 2.255 -9.952 1.00 0.00 N ATOM 393 NH2 ARG P 22 -3.045 1.651 -7.799 1.00 0.00 N ATOM 0 H ARG P 22 -9.516 2.902 -8.140 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.703 1.909 -10.608 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.373 1.296 -11.168 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -8.520 2.987 -10.732 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.634 2.515 -8.471 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.563 0.801 -8.832 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -5.907 1.270 -10.662 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -5.959 2.974 -10.258 1.00 0.00 H new ATOM 0 HE ARG P 22 -5.432 1.455 -7.881 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -3.688 2.447 -10.797 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -2.133 2.349 -9.963 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -3.500 1.363 -6.933 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -2.031 1.751 -7.833 1.00 0.00 H new ATOM 407 N ASN P 23 -10.120 -0.078 -8.133 1.00 0.00 N ATOM 408 CA ASN P 23 -10.323 -1.416 -7.587 1.00 0.00 C ATOM 409 C ASN P 23 -11.203 -1.336 -6.333 1.00 0.00 C ATOM 410 O ASN P 23 -10.734 -0.941 -5.270 1.00 0.00 O ATOM 411 CB ASN P 23 -8.950 -2.048 -7.283 1.00 0.00 C ATOM 412 CG ASN P 23 -9.064 -3.519 -6.906 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.136 -4.061 -6.668 1.00 0.00 O ATOM 414 ND2 ASN P 23 -7.958 -4.224 -6.861 1.00 0.00 N ATOM 0 H ASN P 23 -9.907 0.613 -7.414 1.00 0.00 H new ATOM 0 HA ASN P 23 -10.838 -2.048 -8.311 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.305 -1.947 -8.156 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.473 -1.502 -6.469 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -7.995 -5.217 -6.629 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.061 -3.779 -7.058 1.00 0.00 H new ATOM 421 N HIS P 24 -12.473 -1.730 -6.441 1.00 0.00 N ATOM 422 CA HIS P 24 -13.425 -1.686 -5.321 1.00 0.00 C ATOM 423 C HIS P 24 -13.342 -2.926 -4.410 1.00 0.00 C ATOM 424 O HIS P 24 -13.974 -2.947 -3.353 1.00 0.00 O ATOM 425 CB HIS P 24 -14.847 -1.463 -5.868 1.00 0.00 C ATOM 426 CG HIS P 24 -15.113 -0.062 -6.380 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.062 0.822 -5.850 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.495 0.547 -7.434 1.00 0.00 C ATOM 429 CE1 HIS P 24 -15.976 1.944 -6.586 1.00 0.00 C ATOM 430 NE2 HIS P 24 -15.046 1.804 -7.546 1.00 0.00 N ATOM 0 H HIS P 24 -12.875 -2.090 -7.307 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.154 -0.846 -4.681 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.026 -2.171 -6.677 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.565 -1.690 -5.080 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.723 0.124 -8.060 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -16.570 2.832 -6.428 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -14.792 2.508 -8.239 1.00 0.00 H new ATOM 438 N TYR P 25 -12.593 -3.965 -4.796 1.00 0.00 N ATOM 439 CA TYR P 25 -12.565 -5.277 -4.130 1.00 0.00 C ATOM 440 C TYR P 25 -11.190 -5.982 -4.269 1.00 0.00 C ATOM 441 O TYR P 25 -11.094 -7.051 -4.883 1.00 0.00 O ATOM 442 CB TYR P 25 -13.758 -6.131 -4.630 1.00 0.00 C ATOM 443 CG TYR P 25 -14.042 -6.107 -6.128 1.00 0.00 C ATOM 444 CD1 TYR P 25 -13.429 -7.033 -6.997 1.00 0.00 C ATOM 445 CD2 TYR P 25 -14.954 -5.167 -6.650 1.00 0.00 C ATOM 446 CE1 TYR P 25 -13.697 -6.998 -8.379 1.00 0.00 C ATOM 447 CE2 TYR P 25 -15.225 -5.126 -8.032 1.00 0.00 C ATOM 448 CZ TYR P 25 -14.594 -6.041 -8.903 1.00 0.00 C ATOM 449 OH TYR P 25 -14.848 -6.015 -10.240 1.00 0.00 O ATOM 0 H TYR P 25 -11.971 -3.917 -5.603 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.686 -5.136 -3.056 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.583 -7.165 -4.334 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.656 -5.798 -4.109 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -12.750 -7.773 -6.600 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -15.448 -4.474 -5.986 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -13.216 -7.704 -9.039 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -15.915 -4.395 -8.425 1.00 0.00 H new ATOM 0 HH TYR P 25 -15.487 -5.299 -10.438 1.00 0.00 H new ATOM 459 N PRO P 26 -10.099 -5.413 -3.714 1.00 0.00 N ATOM 460 CA PRO P 26 -8.763 -5.992 -3.829 1.00 0.00 C ATOM 461 C PRO P 26 -8.619 -7.321 -3.066 1.00 0.00 C ATOM 462 O PRO P 26 -9.266 -7.577 -2.044 1.00 0.00 O ATOM 463 CB PRO P 26 -7.801 -4.913 -3.328 1.00 0.00 C ATOM 464 CG PRO P 26 -8.644 -4.174 -2.295 1.00 0.00 C ATOM 465 CD PRO P 26 -10.039 -4.189 -2.926 1.00 0.00 C ATOM 0 HA PRO P 26 -8.543 -6.265 -4.861 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -6.903 -5.344 -2.886 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.476 -4.254 -4.133 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.632 -4.677 -1.328 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.285 -3.158 -2.131 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.815 -4.177 -2.161 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.195 -3.311 -3.553 1.00 0.00 H new ATOM 473 N ASP P 27 -7.718 -8.154 -3.570 1.00 0.00 N ATOM 474 CA ASP P 27 -7.423 -9.525 -3.127 1.00 0.00 C ATOM 475 C ASP P 27 -5.989 -9.619 -2.580 1.00 0.00 C ATOM 476 O ASP P 27 -5.246 -8.643 -2.642 1.00 0.00 O ATOM 477 CB ASP P 27 -7.652 -10.481 -4.312 1.00 0.00 C ATOM 478 CG ASP P 27 -7.686 -11.975 -3.938 1.00 0.00 C ATOM 479 OD1 ASP P 27 -7.858 -12.308 -2.741 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.532 -12.822 -4.848 1.00 0.00 O ATOM 0 H ASP P 27 -7.128 -7.877 -4.355 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.088 -9.810 -2.312 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.594 -10.220 -4.795 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -6.863 -10.322 -5.047 1.00 0.00 H new ATOM 485 N MET P 28 -5.554 -10.780 -2.087 1.00 0.00 N ATOM 486 CA MET P 28 -4.201 -10.975 -1.533 1.00 0.00 C ATOM 487 C MET P 28 -3.065 -10.457 -2.438 1.00 0.00 C ATOM 488 O MET P 28 -2.033 -10.021 -1.932 1.00 0.00 O ATOM 489 CB MET P 28 -3.970 -12.461 -1.205 1.00 0.00 C ATOM 490 CG MET P 28 -3.986 -13.379 -2.439 1.00 0.00 C ATOM 491 SD MET P 28 -3.347 -15.052 -2.154 1.00 0.00 S ATOM 492 CE MET P 28 -1.569 -14.676 -2.169 1.00 0.00 C ATOM 0 H MET P 28 -6.130 -11.621 -2.058 1.00 0.00 H new ATOM 0 HA MET P 28 -4.164 -10.373 -0.625 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.011 -12.567 -0.698 1.00 0.00 H new ATOM 0 HB3 MET P 28 -4.738 -12.793 -0.507 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.010 -13.454 -2.805 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.399 -12.911 -3.229 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.085 -15.238 -2.968 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.424 -13.609 -2.337 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.130 -14.956 -1.211 1.00 0.00 H new ATOM 502 N SER P 29 -3.259 -10.462 -3.761 1.00 0.00 N ATOM 503 CA SER P 29 -2.268 -9.985 -4.733 1.00 0.00 C ATOM 504 C SER P 29 -2.352 -8.468 -4.953 1.00 0.00 C ATOM 505 O SER P 29 -1.329 -7.782 -4.968 1.00 0.00 O ATOM 506 CB SER P 29 -2.430 -10.718 -6.071 1.00 0.00 C ATOM 507 OG SER P 29 -2.322 -12.122 -5.889 1.00 0.00 O ATOM 0 H SER P 29 -4.119 -10.801 -4.193 1.00 0.00 H new ATOM 0 HA SER P 29 -1.284 -10.203 -4.317 1.00 0.00 H new ATOM 0 HB2 SER P 29 -3.398 -10.476 -6.509 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.669 -10.377 -6.773 1.00 0.00 H new ATOM 0 HG SER P 29 -2.430 -12.573 -6.752 1.00 0.00 H new ATOM 513 N THR P 30 -3.566 -7.920 -5.090 1.00 0.00 N ATOM 514 CA THR P 30 -3.798 -6.486 -5.347 1.00 0.00 C ATOM 515 C THR P 30 -3.685 -5.625 -4.089 1.00 0.00 C ATOM 516 O THR P 30 -3.143 -4.527 -4.167 1.00 0.00 O ATOM 517 CB THR P 30 -5.133 -6.223 -6.060 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.116 -7.173 -5.724 1.00 0.00 O ATOM 519 CG2 THR P 30 -4.974 -6.283 -7.578 1.00 0.00 C ATOM 0 H THR P 30 -4.427 -8.463 -5.025 1.00 0.00 H new ATOM 0 HA THR P 30 -2.994 -6.186 -6.019 1.00 0.00 H new ATOM 0 HB THR P 30 -5.441 -5.230 -5.734 1.00 0.00 H new ATOM 0 HG1 THR P 30 -6.948 -6.965 -6.199 1.00 0.00 H new ATOM 0 HG21 THR P 30 -5.937 -6.093 -8.052 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.256 -5.528 -7.899 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.616 -7.271 -7.868 1.00 0.00 H new ATOM 527 N ARG P 31 -4.100 -6.119 -2.916 1.00 0.00 N ATOM 528 CA ARG P 31 -3.840 -5.480 -1.612 1.00 0.00 C ATOM 529 C ARG P 31 -2.339 -5.267 -1.393 1.00 0.00 C ATOM 530 O ARG P 31 -1.920 -4.164 -1.056 1.00 0.00 O ATOM 531 CB ARG P 31 -4.379 -6.358 -0.471 1.00 0.00 C ATOM 532 CG ARG P 31 -5.905 -6.509 -0.389 1.00 0.00 C ATOM 533 CD ARG P 31 -6.260 -7.594 0.639 1.00 0.00 C ATOM 534 NE ARG P 31 -7.576 -8.195 0.363 1.00 0.00 N ATOM 535 CZ ARG P 31 -7.910 -9.460 0.540 1.00 0.00 C ATOM 536 NH1 ARG P 31 -7.128 -10.342 1.099 1.00 0.00 N ATOM 537 NH2 ARG P 31 -9.076 -9.867 0.131 1.00 0.00 N ATOM 0 H ARG P 31 -4.633 -6.985 -2.841 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.346 -4.514 -1.613 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -3.942 -7.352 -0.569 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.025 -5.946 0.474 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.360 -5.560 -0.104 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.308 -6.774 -1.367 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -5.495 -8.371 0.627 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -6.260 -7.162 1.640 1.00 0.00 H new ATOM 0 HE ARG P 31 -8.299 -7.574 0.000 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -6.202 -10.067 1.427 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -7.443 -11.306 1.208 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -9.716 -9.212 -0.318 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -9.350 -10.841 0.260 1.00 0.00 H new ATOM 551 N GLU P 32 -1.519 -6.294 -1.627 1.00 0.00 N ATOM 552 CA GLU P 32 -0.059 -6.163 -1.554 1.00 0.00 C ATOM 553 C GLU P 32 0.472 -5.177 -2.602 1.00 0.00 C ATOM 554 O GLU P 32 1.301 -4.334 -2.271 1.00 0.00 O ATOM 555 CB GLU P 32 0.639 -7.522 -1.704 1.00 0.00 C ATOM 556 CG GLU P 32 0.496 -8.391 -0.447 1.00 0.00 C ATOM 557 CD GLU P 32 1.410 -9.637 -0.484 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.560 -10.285 -1.549 1.00 0.00 O ATOM 559 OE2 GLU P 32 2.005 -9.978 0.569 1.00 0.00 O ATOM 0 H GLU P 32 -1.842 -7.231 -1.870 1.00 0.00 H new ATOM 0 HA GLU P 32 0.172 -5.768 -0.565 1.00 0.00 H new ATOM 0 HB2 GLU P 32 0.219 -8.052 -2.559 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.697 -7.364 -1.915 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.736 -7.794 0.433 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.542 -8.708 -0.344 1.00 0.00 H new ATOM 566 N GLU P 33 -0.044 -5.205 -3.834 1.00 0.00 N ATOM 567 CA GLU P 33 0.387 -4.299 -4.910 1.00 0.00 C ATOM 568 C GLU P 33 0.255 -2.804 -4.559 1.00 0.00 C ATOM 569 O GLU P 33 1.083 -2.016 -5.015 1.00 0.00 O ATOM 570 CB GLU P 33 -0.369 -4.637 -6.207 1.00 0.00 C ATOM 571 CG GLU P 33 0.044 -3.760 -7.395 1.00 0.00 C ATOM 572 CD GLU P 33 -0.518 -4.314 -8.719 1.00 0.00 C ATOM 573 OE1 GLU P 33 -1.682 -4.001 -9.067 1.00 0.00 O ATOM 574 OE2 GLU P 33 0.204 -5.058 -9.425 1.00 0.00 O ATOM 0 H GLU P 33 -0.775 -5.858 -4.117 1.00 0.00 H new ATOM 0 HA GLU P 33 1.455 -4.464 -5.053 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.195 -5.683 -6.459 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.439 -4.524 -6.036 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.316 -2.743 -7.242 1.00 0.00 H new ATOM 0 HG3 GLU P 33 1.131 -3.708 -7.452 1.00 0.00 H new ATOM 581 N ILE P 34 -0.716 -2.397 -3.728 1.00 0.00 N ATOM 582 CA ILE P 34 -0.815 -1.011 -3.221 1.00 0.00 C ATOM 583 C ILE P 34 0.010 -0.810 -1.938 1.00 0.00 C ATOM 584 O ILE P 34 0.569 0.265 -1.719 1.00 0.00 O ATOM 585 CB ILE P 34 -2.288 -0.525 -3.102 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.979 -0.806 -1.750 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.166 -1.108 -4.226 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.785 0.320 -0.725 1.00 0.00 C ATOM 0 H ILE P 34 -1.454 -3.013 -3.387 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.362 -0.360 -3.969 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.201 0.558 -3.188 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.046 -0.955 -1.919 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.589 -1.736 -1.336 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.189 -0.748 -4.113 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.775 -0.792 -5.193 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.156 -2.196 -4.168 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.295 0.060 0.202 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.721 0.454 -0.529 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.201 1.247 -1.120 1.00 0.00 H new ATOM 600 N ALA P 35 0.130 -1.841 -1.095 1.00 0.00 N ATOM 601 CA ALA P 35 0.805 -1.781 0.203 1.00 0.00 C ATOM 602 C ALA P 35 2.342 -1.694 0.082 1.00 0.00 C ATOM 603 O ALA P 35 3.021 -1.117 0.936 1.00 0.00 O ATOM 604 CB ALA P 35 0.371 -3.014 1.004 1.00 0.00 C ATOM 0 H ALA P 35 -0.250 -2.764 -1.303 1.00 0.00 H new ATOM 0 HA ALA P 35 0.513 -0.865 0.717 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.856 -3.003 1.980 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.711 -3.000 1.136 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.659 -3.917 0.466 1.00 0.00 H new ATOM 610 N VAL P 36 2.877 -2.247 -1.011 1.00 0.00 N ATOM 611 CA VAL P 36 4.303 -2.434 -1.323 1.00 0.00 C ATOM 612 C VAL P 36 5.105 -1.131 -1.372 1.00 0.00 C ATOM 613 O VAL P 36 6.265 -1.111 -0.955 1.00 0.00 O ATOM 614 CB VAL P 36 4.386 -3.229 -2.651 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.556 -2.900 -3.583 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.425 -4.730 -2.342 1.00 0.00 C ATOM 0 H VAL P 36 2.282 -2.603 -1.759 1.00 0.00 H new ATOM 0 HA VAL P 36 4.772 -2.991 -0.512 1.00 0.00 H new ATOM 0 HB VAL P 36 3.493 -2.924 -3.197 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.498 -3.525 -4.474 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.507 -1.850 -3.872 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.497 -3.091 -3.067 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.483 -5.292 -3.274 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.298 -4.953 -1.729 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.521 -5.014 -1.803 1.00 0.00 H new ATOM 626 N TRP P 37 4.495 -0.040 -1.838 1.00 0.00 N ATOM 627 CA TRP P 37 5.131 1.280 -1.984 1.00 0.00 C ATOM 628 C TRP P 37 4.558 2.340 -1.029 1.00 0.00 C ATOM 629 O TRP P 37 4.940 3.510 -1.090 1.00 0.00 O ATOM 630 CB TRP P 37 5.091 1.715 -3.455 1.00 0.00 C ATOM 631 CG TRP P 37 3.759 1.569 -4.117 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.290 0.429 -4.664 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.689 2.549 -4.257 1.00 0.00 C ATOM 634 NE1 TRP P 37 1.993 0.615 -5.076 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.559 1.903 -4.846 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.558 3.913 -3.928 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.345 2.572 -5.064 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.352 4.600 -4.164 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.244 3.932 -4.719 1.00 0.00 C ATOM 0 H TRP P 37 3.519 -0.045 -2.134 1.00 0.00 H new ATOM 0 HA TRP P 37 6.175 1.184 -1.685 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.400 2.758 -3.519 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.824 1.131 -4.012 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.849 -0.490 -4.763 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.419 -0.113 -5.501 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.394 4.438 -3.489 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.499 2.051 -5.490 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.276 5.649 -3.917 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.683 4.463 -4.880 1.00 0.00 H new ATOM 650 N THR P 38 3.669 1.929 -0.121 1.00 0.00 N ATOM 651 CA THR P 38 3.008 2.802 0.869 1.00 0.00 C ATOM 652 C THR P 38 3.384 2.466 2.313 1.00 0.00 C ATOM 653 O THR P 38 2.854 3.080 3.235 1.00 0.00 O ATOM 654 CB THR P 38 1.482 2.807 0.680 1.00 0.00 C ATOM 655 OG1 THR P 38 0.966 1.507 0.789 1.00 0.00 O ATOM 656 CG2 THR P 38 1.096 3.328 -0.704 1.00 0.00 C ATOM 0 H THR P 38 3.377 0.954 -0.047 1.00 0.00 H new ATOM 0 HA THR P 38 3.381 3.809 0.681 1.00 0.00 H new ATOM 0 HB THR P 38 1.073 3.455 1.455 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.847 1.126 -0.106 1.00 0.00 H new ATOM 0 HG21 THR P 38 0.011 3.319 -0.806 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.464 4.347 -0.825 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.538 2.690 -1.469 1.00 0.00 H new ATOM 664 N ASN P 39 4.324 1.538 2.534 1.00 0.00 N ATOM 665 CA ASN P 39 4.751 1.046 3.855 1.00 0.00 C ATOM 666 C ASN P 39 3.604 0.427 4.693 1.00 0.00 C ATOM 667 O ASN P 39 3.478 0.670 5.898 1.00 0.00 O ATOM 668 CB ASN P 39 5.556 2.141 4.586 1.00 0.00 C ATOM 669 CG ASN P 39 6.397 1.617 5.744 1.00 0.00 C ATOM 670 OD1 ASN P 39 6.678 0.433 5.881 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.865 2.496 6.603 1.00 0.00 N ATOM 0 H ASN P 39 4.829 1.090 1.769 1.00 0.00 H new ATOM 0 HA ASN P 39 5.420 0.199 3.700 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.210 2.637 3.869 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.866 2.896 4.963 1.00 0.00 H new ATOM 0 HD21 ASN P 39 7.457 2.189 7.375 1.00 0.00 H new ATOM 0 HD22 ASN P 39 6.636 3.484 6.497 1.00 0.00 H new ATOM 678 N LEU P 40 2.750 -0.359 4.034 1.00 0.00 N ATOM 679 CA LEU P 40 1.636 -1.120 4.618 1.00 0.00 C ATOM 680 C LEU P 40 1.813 -2.642 4.404 1.00 0.00 C ATOM 681 O LEU P 40 2.801 -3.102 3.828 1.00 0.00 O ATOM 682 CB LEU P 40 0.315 -0.597 4.002 1.00 0.00 C ATOM 683 CG LEU P 40 -0.036 0.874 4.292 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.323 1.245 3.557 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.261 1.118 5.783 1.00 0.00 C ATOM 0 H LEU P 40 2.818 -0.491 3.025 1.00 0.00 H new ATOM 0 HA LEU P 40 1.614 -0.972 5.698 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.365 -0.731 2.921 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.502 -1.222 4.363 1.00 0.00 H new ATOM 0 HG LEU P 40 0.803 1.483 3.954 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.572 2.286 3.762 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.181 1.110 2.485 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.135 0.604 3.899 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.506 2.167 5.947 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.083 0.494 6.134 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.646 0.867 6.334 1.00 0.00 H new ATOM 697 N THR P 41 0.828 -3.428 4.851 1.00 0.00 N ATOM 698 CA THR P 41 0.666 -4.870 4.554 1.00 0.00 C ATOM 699 C THR P 41 -0.785 -5.152 4.141 1.00 0.00 C ATOM 700 O THR P 41 -1.652 -4.302 4.359 1.00 0.00 O ATOM 701 CB THR P 41 1.126 -5.733 5.742 1.00 0.00 C ATOM 702 OG1 THR P 41 1.080 -7.098 5.387 1.00 0.00 O ATOM 703 CG2 THR P 41 0.282 -5.549 7.005 1.00 0.00 C ATOM 0 H THR P 41 0.088 -3.070 5.455 1.00 0.00 H new ATOM 0 HA THR P 41 1.306 -5.143 3.715 1.00 0.00 H new ATOM 0 HB THR P 41 2.140 -5.404 5.970 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.375 -7.643 6.146 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.668 -6.190 7.797 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.329 -4.508 7.325 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.753 -5.817 6.793 1.00 0.00 H new ATOM 711 N GLU P 42 -1.100 -6.310 3.549 1.00 0.00 N ATOM 712 CA GLU P 42 -2.442 -6.558 2.989 1.00 0.00 C ATOM 713 C GLU P 42 -3.575 -6.442 4.022 1.00 0.00 C ATOM 714 O GLU P 42 -4.680 -6.024 3.681 1.00 0.00 O ATOM 715 CB GLU P 42 -2.529 -7.899 2.239 1.00 0.00 C ATOM 716 CG GLU P 42 -2.575 -9.182 3.088 1.00 0.00 C ATOM 717 CD GLU P 42 -3.242 -10.335 2.309 1.00 0.00 C ATOM 718 OE1 GLU P 42 -4.463 -10.242 2.022 1.00 0.00 O ATOM 719 OE2 GLU P 42 -2.559 -11.342 2.007 1.00 0.00 O ATOM 0 H GLU P 42 -0.450 -7.089 3.444 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.591 -5.755 2.267 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -3.420 -7.877 1.612 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.671 -7.968 1.570 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -1.563 -9.469 3.375 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -3.126 -8.994 4.009 1.00 0.00 H new ATOM 726 N ALA P 43 -3.288 -6.752 5.291 1.00 0.00 N ATOM 727 CA ALA P 43 -4.241 -6.650 6.392 1.00 0.00 C ATOM 728 C ALA P 43 -4.656 -5.194 6.661 1.00 0.00 C ATOM 729 O ALA P 43 -5.839 -4.926 6.864 1.00 0.00 O ATOM 730 CB ALA P 43 -3.627 -7.310 7.633 1.00 0.00 C ATOM 0 H ALA P 43 -2.370 -7.086 5.583 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.159 -7.173 6.123 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.327 -7.242 8.465 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.416 -8.358 7.421 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.701 -6.799 7.896 1.00 0.00 H new ATOM 736 N ARG P 44 -3.722 -4.234 6.574 1.00 0.00 N ATOM 737 CA ARG P 44 -4.018 -2.790 6.659 1.00 0.00 C ATOM 738 C ARG P 44 -4.963 -2.354 5.546 1.00 0.00 C ATOM 739 O ARG P 44 -5.942 -1.661 5.812 1.00 0.00 O ATOM 740 CB ARG P 44 -2.725 -1.964 6.554 1.00 0.00 C ATOM 741 CG ARG P 44 -1.798 -2.053 7.770 1.00 0.00 C ATOM 742 CD ARG P 44 -2.470 -1.455 9.010 1.00 0.00 C ATOM 743 NE ARG P 44 -1.481 -0.832 9.908 1.00 0.00 N ATOM 744 CZ ARG P 44 -1.167 0.452 9.957 1.00 0.00 C ATOM 745 NH1 ARG P 44 -1.731 1.350 9.202 1.00 0.00 N ATOM 746 NH2 ARG P 44 -0.271 0.887 10.790 1.00 0.00 N ATOM 0 H ARG P 44 -2.731 -4.437 6.442 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.493 -2.615 7.625 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.174 -2.290 5.672 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -2.991 -0.919 6.395 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.537 -3.094 7.959 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.868 -1.523 7.564 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -3.206 -0.711 8.704 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.010 -2.236 9.546 1.00 0.00 H new ATOM 0 HE ARG P 44 -0.991 -1.451 10.554 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -2.451 1.075 8.534 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -1.453 2.328 9.279 1.00 0.00 H new ATOM 0 HH21 ARG P 44 0.201 0.236 11.418 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -0.039 1.880 10.817 1.00 0.00 H new ATOM 760 N VAL P 45 -4.697 -2.800 4.319 1.00 0.00 N ATOM 761 CA VAL P 45 -5.539 -2.491 3.152 1.00 0.00 C ATOM 762 C VAL P 45 -6.937 -3.087 3.334 1.00 0.00 C ATOM 763 O VAL P 45 -7.930 -2.379 3.192 1.00 0.00 O ATOM 764 CB VAL P 45 -4.883 -2.972 1.842 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.651 -2.459 0.618 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.436 -2.475 1.739 1.00 0.00 C ATOM 0 H VAL P 45 -3.892 -3.387 4.100 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.639 -1.408 3.078 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.902 -4.062 1.860 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.166 -2.814 -0.291 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.676 -2.829 0.650 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.658 -1.369 0.624 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.996 -2.828 0.806 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.423 -1.385 1.757 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.859 -2.858 2.580 1.00 0.00 H new ATOM 776 N ARG P 46 -7.031 -4.356 3.752 1.00 0.00 N ATOM 777 CA ARG P 46 -8.307 -5.045 4.008 1.00 0.00 C ATOM 778 C ARG P 46 -9.125 -4.369 5.117 1.00 0.00 C ATOM 779 O ARG P 46 -10.326 -4.166 4.950 1.00 0.00 O ATOM 780 CB ARG P 46 -8.010 -6.524 4.313 1.00 0.00 C ATOM 781 CG ARG P 46 -9.218 -7.428 4.045 1.00 0.00 C ATOM 782 CD ARG P 46 -8.821 -8.901 4.212 1.00 0.00 C ATOM 783 NE ARG P 46 -9.873 -9.800 3.700 1.00 0.00 N ATOM 784 CZ ARG P 46 -10.882 -10.327 4.376 1.00 0.00 C ATOM 785 NH1 ARG P 46 -11.069 -10.094 5.644 1.00 0.00 N ATOM 786 NH2 ARG P 46 -11.737 -11.109 3.782 1.00 0.00 N ATOM 0 H ARG P 46 -6.214 -4.942 3.925 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.934 -4.982 3.119 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -7.169 -6.856 3.705 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.709 -6.624 5.356 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -10.027 -7.181 4.733 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.594 -7.257 3.036 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -7.888 -9.091 3.682 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -8.639 -9.114 5.265 1.00 0.00 H new ATOM 0 HE ARG P 46 -9.816 -10.044 2.711 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -10.426 -9.486 6.151 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -11.859 -10.519 6.130 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -11.632 -11.319 2.789 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -12.512 -11.511 4.309 1.00 0.00 H new ATOM 800 N VAL P 47 -8.475 -3.948 6.205 1.00 0.00 N ATOM 801 CA VAL P 47 -9.086 -3.181 7.308 1.00 0.00 C ATOM 802 C VAL P 47 -9.574 -1.809 6.833 1.00 0.00 C ATOM 803 O VAL P 47 -10.710 -1.435 7.122 1.00 0.00 O ATOM 804 CB VAL P 47 -8.097 -3.056 8.489 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.522 -2.024 9.543 1.00 0.00 C ATOM 806 CG2 VAL P 47 -7.959 -4.403 9.211 1.00 0.00 C ATOM 0 H VAL P 47 -7.483 -4.133 6.353 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.963 -3.726 7.658 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.157 -2.731 8.042 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -7.780 -1.992 10.341 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.599 -1.041 9.079 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.489 -2.306 9.959 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.260 -4.301 10.041 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.932 -4.713 9.593 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.587 -5.153 8.513 1.00 0.00 H new ATOM 816 N TRP P 48 -8.773 -1.071 6.061 1.00 0.00 N ATOM 817 CA TRP P 48 -9.168 0.244 5.546 1.00 0.00 C ATOM 818 C TRP P 48 -10.365 0.149 4.595 1.00 0.00 C ATOM 819 O TRP P 48 -11.339 0.884 4.756 1.00 0.00 O ATOM 820 CB TRP P 48 -7.978 0.909 4.852 1.00 0.00 C ATOM 821 CG TRP P 48 -8.189 2.356 4.524 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.770 3.393 5.283 1.00 0.00 C ATOM 823 CD2 TRP P 48 -8.875 2.953 3.378 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.113 4.583 4.674 1.00 0.00 N ATOM 825 CE2 TRP P 48 -8.791 4.373 3.494 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.561 2.448 2.252 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.361 5.241 2.553 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -10.155 3.307 1.310 1.00 0.00 C ATOM 829 CH2 TRP P 48 -10.067 4.700 1.466 1.00 0.00 C ATOM 0 H TRP P 48 -7.839 -1.365 5.776 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.479 0.857 6.392 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.101 0.817 5.492 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.759 0.367 3.932 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.246 3.304 6.223 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -7.892 5.504 5.051 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.631 1.380 2.111 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.259 6.311 2.662 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.681 2.893 0.463 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.542 5.355 0.750 1.00 0.00 H new ATOM 840 N PHE P 49 -10.338 -0.797 3.651 1.00 0.00 N ATOM 841 CA PHE P 49 -11.430 -1.039 2.700 1.00 0.00 C ATOM 842 C PHE P 49 -12.704 -1.551 3.397 1.00 0.00 C ATOM 843 O PHE P 49 -13.809 -1.206 2.972 1.00 0.00 O ATOM 844 CB PHE P 49 -10.948 -2.003 1.601 1.00 0.00 C ATOM 845 CG PHE P 49 -10.200 -1.353 0.439 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.945 -0.730 0.615 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.765 -1.391 -0.850 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.266 -0.159 -0.479 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.081 -0.828 -1.937 1.00 0.00 C ATOM 850 CZ PHE P 49 -8.838 -0.208 -1.756 1.00 0.00 C ATOM 0 H PHE P 49 -9.545 -1.426 3.523 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.704 -0.090 2.238 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.298 -2.750 2.057 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.813 -2.534 1.202 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.501 -0.691 1.599 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.728 -1.855 -1.002 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.307 0.315 -0.333 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.517 -0.873 -2.924 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.323 0.230 -2.598 1.00 0.00 H new ATOM 860 N LYS P 50 -12.579 -2.296 4.506 1.00 0.00 N ATOM 861 CA LYS P 50 -13.703 -2.671 5.390 1.00 0.00 C ATOM 862 C LYS P 50 -14.323 -1.440 6.054 1.00 0.00 C ATOM 863 O LYS P 50 -15.541 -1.264 6.030 1.00 0.00 O ATOM 864 CB LYS P 50 -13.220 -3.695 6.436 1.00 0.00 C ATOM 865 CG LYS P 50 -14.322 -4.092 7.434 1.00 0.00 C ATOM 866 CD LYS P 50 -13.842 -5.070 8.513 1.00 0.00 C ATOM 867 CE LYS P 50 -12.748 -4.511 9.435 1.00 0.00 C ATOM 868 NZ LYS P 50 -13.212 -3.374 10.280 1.00 0.00 N ATOM 0 H LYS P 50 -11.681 -2.663 4.822 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.486 -3.132 4.788 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.860 -4.588 5.925 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.374 -3.278 6.983 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -14.708 -3.193 7.915 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.151 -4.543 6.888 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -14.696 -5.368 9.122 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -13.466 -5.971 8.028 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -12.384 -5.310 10.081 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -11.904 -4.183 8.828 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -12.731 -3.407 11.201 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -12.990 -2.476 9.805 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -14.240 -3.445 10.424 1.00 0.00 H new ATOM 882 N ASN P 51 -13.497 -0.557 6.613 1.00 0.00 N ATOM 883 CA ASN P 51 -13.970 0.663 7.272 1.00 0.00 C ATOM 884 C ASN P 51 -14.597 1.649 6.270 1.00 0.00 C ATOM 885 O ASN P 51 -15.577 2.318 6.603 1.00 0.00 O ATOM 886 CB ASN P 51 -12.794 1.273 8.047 1.00 0.00 C ATOM 887 CG ASN P 51 -12.261 0.365 9.145 1.00 0.00 C ATOM 888 OD1 ASN P 51 -12.902 -0.566 9.623 1.00 0.00 O ATOM 889 ND2 ASN P 51 -11.053 0.620 9.578 1.00 0.00 N ATOM 0 H ASN P 51 -12.483 -0.665 6.623 1.00 0.00 H new ATOM 0 HA ASN P 51 -14.770 0.422 7.972 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -11.988 1.500 7.350 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -13.110 2.218 8.488 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -10.643 0.045 10.314 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -10.521 1.394 9.180 1.00 0.00 H new