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= -0.0316 K(o=0.84,f=-2.9!) USER MOD Set 1.2: P 30 THR OG1 : rot -170:sc= 0.868 USER MOD Single : P 9 THR OG1 : rot 180:sc= 0.252 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : P 12 GLN : amide:sc= 0.923 K(o=0.92,f=-4.7!) USER MOD Single : P 14 GLN : amide:sc= 0.841 K(o=0.84,f=-0.029) USER MOD Single : P 19 THR OG1 : rot -120:sc= 0.609 USER MOD Single : P 21 GLN : amide:sc= 0.921 K(o=0.92,f=-0.053) USER MOD Single : P 24 HIS : no HD1:sc= -0.0191 X(o=-0.019,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=-0.0368) USER MOD Single : P 29 SER OG : rot 180:sc= 0.0238 USER MOD Single : P 38 THR OG1 : rot -96:sc= 0.991 USER MOD Single : P 39 ASN : amide:sc= -0.0192 K(o=-0.019,f=-0.89) 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 -2.760 4.467 10.048 1.00 0.00 N ATOM 159 CA PHE P 8 -2.406 5.101 8.771 1.00 0.00 C ATOM 160 C PHE P 8 -1.838 6.518 8.952 1.00 0.00 C ATOM 161 O PHE P 8 -2.025 7.149 9.996 1.00 0.00 O ATOM 162 CB PHE P 8 -3.637 5.163 7.857 1.00 0.00 C ATOM 163 CG PHE P 8 -4.332 3.834 7.651 1.00 0.00 C ATOM 164 CD1 PHE P 8 -3.855 2.937 6.679 1.00 0.00 C ATOM 165 CD2 PHE P 8 -5.422 3.476 8.468 1.00 0.00 C ATOM 166 CE1 PHE P 8 -4.461 1.676 6.532 1.00 0.00 C ATOM 167 CE2 PHE P 8 -6.016 2.210 8.333 1.00 0.00 C ATOM 168 CZ PHE P 8 -5.527 1.309 7.373 1.00 0.00 C ATOM 0 HA PHE P 8 -1.627 4.487 8.318 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.351 5.871 8.278 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.334 5.555 6.886 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -3.025 3.216 6.047 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -5.801 4.175 9.199 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -4.108 0.991 5.775 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -6.846 1.931 8.965 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.972 0.329 7.280 1.00 0.00 H new ATOM 178 N THR P 9 -1.200 7.043 7.904 1.00 0.00 N ATOM 179 CA THR P 9 -0.765 8.448 7.794 1.00 0.00 C ATOM 180 C THR P 9 -1.680 9.236 6.860 1.00 0.00 C ATOM 181 O THR P 9 -2.330 8.668 5.978 1.00 0.00 O ATOM 182 CB THR P 9 0.690 8.595 7.311 1.00 0.00 C ATOM 183 OG1 THR P 9 0.778 8.451 5.908 1.00 0.00 O ATOM 184 CG2 THR P 9 1.642 7.587 7.947 1.00 0.00 C ATOM 0 H THR P 9 -0.962 6.490 7.080 1.00 0.00 H new ATOM 0 HA THR P 9 -0.825 8.853 8.804 1.00 0.00 H new ATOM 0 HB THR P 9 0.992 9.597 7.617 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.712 8.550 5.627 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.650 7.746 7.563 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.641 7.718 9.029 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.317 6.576 7.704 1.00 0.00 H new ATOM 192 N SER P 10 -1.663 10.564 6.976 1.00 0.00 N ATOM 193 CA SER P 10 -2.410 11.469 6.089 1.00 0.00 C ATOM 194 C SER P 10 -2.005 11.375 4.608 1.00 0.00 C ATOM 195 O SER P 10 -2.731 11.896 3.762 1.00 0.00 O ATOM 196 CB SER P 10 -2.280 12.919 6.566 1.00 0.00 C ATOM 197 OG SER P 10 -2.530 13.023 7.961 1.00 0.00 O ATOM 0 H SER P 10 -1.126 11.051 7.694 1.00 0.00 H new ATOM 0 HA SER P 10 -3.448 11.141 6.148 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.279 13.290 6.344 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.982 13.549 6.020 1.00 0.00 H new ATOM 0 HG SER P 10 -2.439 13.958 8.241 1.00 0.00 H new ATOM 203 N GLN P 11 -0.893 10.700 4.277 1.00 0.00 N ATOM 204 CA GLN P 11 -0.459 10.402 2.905 1.00 0.00 C ATOM 205 C GLN P 11 -0.906 9.003 2.436 1.00 0.00 C ATOM 206 O GLN P 11 -1.382 8.864 1.310 1.00 0.00 O ATOM 207 CB GLN P 11 1.066 10.582 2.824 1.00 0.00 C ATOM 208 CG GLN P 11 1.587 10.515 1.376 1.00 0.00 C ATOM 209 CD GLN P 11 3.092 10.763 1.248 1.00 0.00 C ATOM 210 OE1 GLN P 11 3.824 10.976 2.209 1.00 0.00 O ATOM 211 NE2 GLN P 11 3.623 10.745 0.043 1.00 0.00 N ATOM 0 H GLN P 11 -0.251 10.335 4.981 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.942 11.100 2.220 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.340 11.542 3.262 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.553 9.809 3.419 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.353 9.535 0.961 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.055 11.251 0.774 1.00 0.00 H new ATOM 0 HE21 GLN P 11 3.034 10.570 -0.771 1.00 0.00 H new ATOM 0 HE22 GLN P 11 4.623 10.906 -0.076 1.00 0.00 H new ATOM 220 N GLN P 12 -0.823 7.972 3.289 1.00 0.00 N ATOM 221 CA GLN P 12 -1.237 6.596 2.948 1.00 0.00 C ATOM 222 C GLN P 12 -2.726 6.527 2.588 1.00 0.00 C ATOM 223 O GLN P 12 -3.115 5.889 1.608 1.00 0.00 O ATOM 224 CB GLN P 12 -0.978 5.667 4.141 1.00 0.00 C ATOM 225 CG GLN P 12 0.514 5.427 4.375 1.00 0.00 C ATOM 226 CD GLN P 12 0.775 4.610 5.635 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.043 4.656 6.612 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.829 3.834 5.661 1.00 0.00 N ATOM 0 H GLN P 12 -0.466 8.066 4.240 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.653 6.282 2.083 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.419 6.100 5.039 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.475 4.712 3.970 1.00 0.00 H new ATOM 0 HG2 GLN P 12 0.936 4.909 3.514 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.027 6.386 4.453 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.448 3.787 4.851 1.00 0.00 H new ATOM 0 HE22 GLN P 12 2.031 3.276 6.491 1.00 0.00 H new ATOM 237 N LEU P 13 -3.548 7.250 3.353 1.00 0.00 N ATOM 238 CA LEU P 13 -4.996 7.374 3.149 1.00 0.00 C ATOM 239 C LEU P 13 -5.368 7.903 1.753 1.00 0.00 C ATOM 240 O LEU P 13 -6.404 7.520 1.208 1.00 0.00 O ATOM 241 CB LEU P 13 -5.542 8.315 4.234 1.00 0.00 C ATOM 242 CG LEU P 13 -5.408 7.764 5.670 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.636 8.885 6.679 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.385 6.626 5.935 1.00 0.00 C ATOM 0 H LEU P 13 -3.215 7.782 4.157 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.440 6.381 3.220 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -5.017 9.268 4.171 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.594 8.516 4.030 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.398 7.368 5.779 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.540 8.489 7.690 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.895 9.670 6.525 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.636 9.298 6.544 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.257 6.267 6.956 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.406 6.984 5.801 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.192 5.811 5.238 1.00 0.00 H new ATOM 256 N GLN P 14 -4.513 8.739 1.154 1.00 0.00 N ATOM 257 CA GLN P 14 -4.725 9.286 -0.192 1.00 0.00 C ATOM 258 C GLN P 14 -4.555 8.207 -1.267 1.00 0.00 C ATOM 259 O GLN P 14 -5.352 8.129 -2.198 1.00 0.00 O ATOM 260 CB GLN P 14 -3.769 10.457 -0.483 1.00 0.00 C ATOM 261 CG GLN P 14 -3.671 11.509 0.628 1.00 0.00 C ATOM 262 CD GLN P 14 -5.007 12.127 1.041 1.00 0.00 C ATOM 263 OE1 GLN P 14 -5.915 12.343 0.250 1.00 0.00 O ATOM 264 NE2 GLN P 14 -5.162 12.446 2.307 1.00 0.00 N ATOM 0 H GLN P 14 -3.649 9.058 1.592 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.750 9.656 -0.223 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.773 10.055 -0.670 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -4.091 10.949 -1.401 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.212 11.051 1.504 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -3.004 12.305 0.298 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -4.410 12.269 2.973 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -6.034 12.870 2.623 1.00 0.00 H new ATOM 273 N GLU P 15 -3.548 7.337 -1.124 1.00 0.00 N ATOM 274 CA GLU P 15 -3.297 6.235 -2.064 1.00 0.00 C ATOM 275 C GLU P 15 -4.350 5.125 -1.940 1.00 0.00 C ATOM 276 O GLU P 15 -4.739 4.521 -2.942 1.00 0.00 O ATOM 277 CB GLU P 15 -1.882 5.667 -1.865 1.00 0.00 C ATOM 278 CG GLU P 15 -0.760 6.720 -1.910 1.00 0.00 C ATOM 279 CD GLU P 15 -0.806 7.645 -3.147 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.112 7.176 -4.269 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.507 8.856 -3.008 1.00 0.00 O ATOM 0 H GLU P 15 -2.882 7.376 -0.352 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.372 6.642 -3.072 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.842 5.153 -0.905 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.693 4.919 -2.635 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.816 7.333 -1.010 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.203 6.209 -1.888 1.00 0.00 H new ATOM 288 N LEU P 16 -4.870 4.909 -0.728 1.00 0.00 N ATOM 289 CA LEU P 16 -5.982 4.000 -0.454 1.00 0.00 C ATOM 290 C LEU P 16 -7.280 4.493 -1.110 1.00 0.00 C ATOM 291 O LEU P 16 -7.901 3.743 -1.862 1.00 0.00 O ATOM 292 CB LEU P 16 -6.116 3.845 1.068 1.00 0.00 C ATOM 293 CG LEU P 16 -4.979 3.002 1.678 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.812 3.303 3.163 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.268 1.511 1.517 1.00 0.00 C ATOM 0 H LEU P 16 -4.519 5.374 0.109 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.782 3.022 -0.891 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.121 4.832 1.531 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.074 3.379 1.300 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.063 3.262 1.148 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -4.003 2.695 3.569 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.574 4.358 3.296 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.739 3.071 3.688 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.454 0.933 1.954 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.201 1.264 2.024 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.356 1.270 0.458 1.00 0.00 H new ATOM 307 N GLU P 17 -7.662 5.763 -0.929 1.00 0.00 N ATOM 308 CA GLU P 17 -8.866 6.285 -1.604 1.00 0.00 C ATOM 309 C GLU P 17 -8.706 6.558 -3.109 1.00 0.00 C ATOM 310 O GLU P 17 -9.708 6.625 -3.824 1.00 0.00 O ATOM 311 CB GLU P 17 -9.520 7.440 -0.841 1.00 0.00 C ATOM 312 CG GLU P 17 -8.928 8.844 -1.012 1.00 0.00 C ATOM 313 CD GLU P 17 -9.813 9.917 -0.332 1.00 0.00 C ATOM 314 OE1 GLU P 17 -10.733 9.572 0.456 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.613 11.124 -0.609 1.00 0.00 O ATOM 0 H GLU P 17 -7.173 6.436 -0.338 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.573 5.456 -1.571 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.569 7.482 -1.134 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.496 7.195 0.221 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.926 8.872 -0.584 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.828 9.072 -2.073 1.00 0.00 H new ATOM 322 N ALA P 18 -7.472 6.643 -3.612 1.00 0.00 N ATOM 323 CA ALA P 18 -7.177 6.676 -5.047 1.00 0.00 C ATOM 324 C ALA P 18 -7.284 5.282 -5.695 1.00 0.00 C ATOM 325 O ALA P 18 -7.960 5.134 -6.713 1.00 0.00 O ATOM 326 CB ALA P 18 -5.797 7.304 -5.270 1.00 0.00 C ATOM 0 H ALA P 18 -6.638 6.691 -3.026 1.00 0.00 H new ATOM 0 HA ALA P 18 -7.928 7.293 -5.540 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.577 7.329 -6.337 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -5.791 8.320 -4.874 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.040 6.711 -4.757 1.00 0.00 H new ATOM 332 N THR P 19 -6.694 4.236 -5.101 1.00 0.00 N ATOM 333 CA THR P 19 -6.798 2.867 -5.650 1.00 0.00 C ATOM 334 C THR P 19 -8.212 2.284 -5.503 1.00 0.00 C ATOM 335 O THR P 19 -8.642 1.488 -6.338 1.00 0.00 O ATOM 336 CB THR P 19 -5.712 1.941 -5.084 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.534 0.854 -5.971 1.00 0.00 O ATOM 338 CG2 THR P 19 -6.023 1.369 -3.703 1.00 0.00 C ATOM 0 H THR P 19 -6.142 4.305 -4.246 1.00 0.00 H new ATOM 0 HA THR P 19 -6.615 2.940 -6.722 1.00 0.00 H new ATOM 0 HB THR P 19 -4.818 2.556 -4.980 1.00 0.00 H new ATOM 0 HG1 THR P 19 -5.725 0.015 -5.502 1.00 0.00 H new ATOM 0 HG21 THR P 19 -5.203 0.727 -3.382 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.146 2.185 -2.991 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.943 0.786 -3.749 1.00 0.00 H new ATOM 346 N PHE P 20 -8.982 2.764 -4.522 1.00 0.00 N ATOM 347 CA PHE P 20 -10.417 2.501 -4.351 1.00 0.00 C ATOM 348 C PHE P 20 -11.235 2.884 -5.597 1.00 0.00 C ATOM 349 O PHE P 20 -12.248 2.248 -5.879 1.00 0.00 O ATOM 350 CB PHE P 20 -10.894 3.267 -3.103 1.00 0.00 C ATOM 351 CG PHE P 20 -12.388 3.299 -2.812 1.00 0.00 C ATOM 352 CD1 PHE P 20 -13.141 2.110 -2.745 1.00 0.00 C ATOM 353 CD2 PHE P 20 -13.026 4.532 -2.569 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.516 2.153 -2.459 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.404 4.578 -2.290 1.00 0.00 C ATOM 356 CZ PHE P 20 -15.150 3.387 -2.236 1.00 0.00 C ATOM 0 H PHE P 20 -8.608 3.372 -3.794 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.574 1.431 -4.217 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.394 2.836 -2.235 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.549 4.297 -3.191 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -12.658 1.159 -2.915 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.453 5.447 -2.597 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -15.086 1.237 -2.411 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -14.889 5.527 -2.117 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.208 3.421 -2.023 1.00 0.00 H new ATOM 366 N GLN P 21 -10.780 3.864 -6.392 1.00 0.00 N ATOM 367 CA GLN P 21 -11.471 4.278 -7.617 1.00 0.00 C ATOM 368 C GLN P 21 -11.354 3.248 -8.755 1.00 0.00 C ATOM 369 O GLN P 21 -12.324 3.033 -9.485 1.00 0.00 O ATOM 370 CB GLN P 21 -10.950 5.643 -8.103 1.00 0.00 C ATOM 371 CG GLN P 21 -10.983 6.778 -7.069 1.00 0.00 C ATOM 372 CD GLN P 21 -12.316 6.903 -6.339 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.387 6.979 -6.929 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.299 6.914 -5.027 1.00 0.00 N ATOM 0 H GLN P 21 -9.926 4.388 -6.203 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.526 4.355 -7.356 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -9.922 5.518 -8.444 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -11.538 5.948 -8.968 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.192 6.614 -6.337 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -10.763 7.721 -7.570 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.412 6.851 -4.528 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.173 6.985 -4.506 1.00 0.00 H new ATOM 383 N ARG P 22 -10.188 2.592 -8.900 1.00 0.00 N ATOM 384 CA ARG P 22 -9.959 1.530 -9.904 1.00 0.00 C ATOM 385 C ARG P 22 -10.380 0.139 -9.416 1.00 0.00 C ATOM 386 O ARG P 22 -10.712 -0.721 -10.233 1.00 0.00 O ATOM 387 CB ARG P 22 -8.499 1.533 -10.408 1.00 0.00 C ATOM 388 CG ARG P 22 -7.454 1.200 -9.330 1.00 0.00 C ATOM 389 CD ARG P 22 -6.064 0.907 -9.904 1.00 0.00 C ATOM 390 NE ARG P 22 -5.167 0.469 -8.818 1.00 0.00 N ATOM 391 CZ ARG P 22 -4.305 -0.530 -8.809 1.00 0.00 C ATOM 392 NH1 ARG P 22 -3.976 -1.231 -9.852 1.00 0.00 N ATOM 393 NH2 ARG P 22 -3.736 -0.878 -7.701 1.00 0.00 N ATOM 0 H ARG P 22 -9.371 2.784 -8.321 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.608 1.766 -10.748 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.407 0.813 -11.221 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -8.273 2.515 -10.825 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.383 2.035 -8.632 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.794 0.336 -8.759 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -6.130 0.134 -10.670 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -5.662 1.799 -10.385 1.00 0.00 H new ATOM 0 HE ARG P 22 -5.220 1.012 -7.957 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -4.394 -1.023 -10.759 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -3.300 -1.990 -9.764 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -3.954 -0.381 -6.838 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -3.069 -1.650 -7.691 1.00 0.00 H new ATOM 407 N ASN P 23 -10.361 -0.082 -8.101 1.00 0.00 N ATOM 408 CA ASN P 23 -10.609 -1.372 -7.465 1.00 0.00 C ATOM 409 C ASN P 23 -11.403 -1.179 -6.165 1.00 0.00 C ATOM 410 O ASN P 23 -10.847 -0.775 -5.146 1.00 0.00 O ATOM 411 CB ASN P 23 -9.250 -2.053 -7.211 1.00 0.00 C ATOM 412 CG ASN P 23 -9.396 -3.508 -6.796 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.464 -3.991 -6.444 1.00 0.00 O ATOM 414 ND2 ASN P 23 -8.320 -4.259 -6.848 1.00 0.00 N ATOM 0 H ASN P 23 -10.166 0.659 -7.428 1.00 0.00 H new ATOM 0 HA ASN P 23 -11.210 -2.010 -8.112 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.644 -1.996 -8.115 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.714 -1.509 -6.433 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.374 -5.246 -6.595 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.430 -3.856 -7.141 1.00 0.00 H new ATOM 421 N HIS P 24 -12.702 -1.484 -6.187 1.00 0.00 N ATOM 422 CA HIS P 24 -13.593 -1.309 -5.028 1.00 0.00 C ATOM 423 C HIS P 24 -13.491 -2.462 -4.009 1.00 0.00 C ATOM 424 O HIS P 24 -14.023 -2.350 -2.903 1.00 0.00 O ATOM 425 CB HIS P 24 -15.037 -1.110 -5.527 1.00 0.00 C ATOM 426 CG HIS P 24 -15.333 0.253 -6.118 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.355 1.105 -5.685 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.681 0.854 -7.160 1.00 0.00 C ATOM 429 CE1 HIS P 24 -16.281 2.202 -6.459 1.00 0.00 C ATOM 430 NE2 HIS P 24 -15.288 2.075 -7.356 1.00 0.00 N ATOM 0 H HIS P 24 -13.172 -1.861 -7.010 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.272 -0.420 -4.485 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.252 -1.869 -6.279 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.719 -1.283 -4.695 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.851 0.449 -7.720 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -16.927 3.063 -6.372 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -15.028 2.765 -8.061 1.00 0.00 H new ATOM 438 N TYR P 25 -12.827 -3.568 -4.366 1.00 0.00 N ATOM 439 CA TYR P 25 -12.762 -4.807 -3.578 1.00 0.00 C ATOM 440 C TYR P 25 -11.444 -5.585 -3.827 1.00 0.00 C ATOM 441 O TYR P 25 -11.460 -6.684 -4.395 1.00 0.00 O ATOM 442 CB TYR P 25 -14.042 -5.645 -3.822 1.00 0.00 C ATOM 443 CG TYR P 25 -14.546 -5.725 -5.260 1.00 0.00 C ATOM 444 CD1 TYR P 25 -14.096 -6.739 -6.130 1.00 0.00 C ATOM 445 CD2 TYR P 25 -15.491 -4.784 -5.720 1.00 0.00 C ATOM 446 CE1 TYR P 25 -14.561 -6.795 -7.459 1.00 0.00 C ATOM 447 CE2 TYR P 25 -15.956 -4.834 -7.048 1.00 0.00 C ATOM 448 CZ TYR P 25 -15.491 -5.837 -7.924 1.00 0.00 C ATOM 449 OH TYR P 25 -15.946 -5.880 -9.206 1.00 0.00 O ATOM 0 H TYR P 25 -12.303 -3.628 -5.239 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.737 -4.559 -2.517 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.856 -6.660 -3.470 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.840 -5.234 -3.204 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -13.391 -7.477 -5.776 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -15.860 -4.021 -5.050 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -14.207 -7.570 -8.123 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -16.670 -4.103 -7.397 1.00 0.00 H new ATOM 0 HH TYR P 25 -16.580 -5.147 -9.353 1.00 0.00 H new ATOM 459 N PRO P 26 -10.280 -5.039 -3.419 1.00 0.00 N ATOM 460 CA PRO P 26 -8.980 -5.677 -3.630 1.00 0.00 C ATOM 461 C PRO P 26 -8.817 -6.976 -2.822 1.00 0.00 C ATOM 462 O PRO P 26 -9.448 -7.186 -1.780 1.00 0.00 O ATOM 463 CB PRO P 26 -7.939 -4.612 -3.274 1.00 0.00 C ATOM 464 CG PRO P 26 -8.655 -3.784 -2.213 1.00 0.00 C ATOM 465 CD PRO P 26 -10.099 -3.776 -2.713 1.00 0.00 C ATOM 0 HA PRO P 26 -8.863 -6.006 -4.663 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -7.021 -5.056 -2.889 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.664 -4.010 -4.140 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.571 -4.234 -1.224 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.246 -2.776 -2.141 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.800 -3.688 -1.883 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.279 -2.929 -3.374 1.00 0.00 H new ATOM 473 N ASP P 27 -7.928 -7.840 -3.306 1.00 0.00 N ATOM 474 CA ASP P 27 -7.655 -9.202 -2.820 1.00 0.00 C ATOM 475 C ASP P 27 -6.211 -9.321 -2.311 1.00 0.00 C ATOM 476 O ASP P 27 -5.443 -8.371 -2.424 1.00 0.00 O ATOM 477 CB ASP P 27 -7.946 -10.194 -3.962 1.00 0.00 C ATOM 478 CG ASP P 27 -8.018 -11.674 -3.536 1.00 0.00 C ATOM 479 OD1 ASP P 27 -8.140 -11.964 -2.322 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.951 -12.555 -4.425 1.00 0.00 O ATOM 0 H ASP P 27 -7.337 -7.597 -4.101 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.302 -9.435 -1.974 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.892 -9.920 -4.429 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -7.172 -10.087 -4.722 1.00 0.00 H new ATOM 485 N MET P 28 -5.795 -10.472 -1.779 1.00 0.00 N ATOM 486 CA MET P 28 -4.435 -10.678 -1.248 1.00 0.00 C ATOM 487 C MET P 28 -3.309 -10.247 -2.213 1.00 0.00 C ATOM 488 O MET P 28 -2.240 -9.834 -1.766 1.00 0.00 O ATOM 489 CB MET P 28 -4.240 -12.149 -0.844 1.00 0.00 C ATOM 490 CG MET P 28 -4.306 -13.129 -2.030 1.00 0.00 C ATOM 491 SD MET P 28 -3.693 -14.797 -1.677 1.00 0.00 S ATOM 492 CE MET P 28 -1.908 -14.456 -1.748 1.00 0.00 C ATOM 0 H MET P 28 -6.392 -11.296 -1.701 1.00 0.00 H new ATOM 0 HA MET P 28 -4.355 -10.029 -0.376 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.275 -12.256 -0.349 1.00 0.00 H new ATOM 0 HB3 MET P 28 -5.004 -12.421 -0.116 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.341 -13.201 -2.365 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.731 -12.714 -2.858 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.452 -15.065 -2.528 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.748 -13.401 -1.971 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.453 -14.697 -0.787 1.00 0.00 H new ATOM 502 N SER P 29 -3.545 -10.309 -3.527 1.00 0.00 N ATOM 503 CA SER P 29 -2.614 -9.880 -4.570 1.00 0.00 C ATOM 504 C SER P 29 -2.635 -8.361 -4.795 1.00 0.00 C ATOM 505 O SER P 29 -1.591 -7.705 -4.770 1.00 0.00 O ATOM 506 CB SER P 29 -2.963 -10.621 -5.864 1.00 0.00 C ATOM 507 OG SER P 29 -4.341 -10.472 -6.181 1.00 0.00 O ATOM 0 H SER P 29 -4.420 -10.672 -3.905 1.00 0.00 H new ATOM 0 HA SER P 29 -1.601 -10.124 -4.249 1.00 0.00 H new ATOM 0 HB2 SER P 29 -2.354 -10.237 -6.683 1.00 0.00 H new ATOM 0 HB3 SER P 29 -2.723 -11.679 -5.757 1.00 0.00 H new ATOM 0 HG SER P 29 -4.539 -10.952 -7.012 1.00 0.00 H new ATOM 513 N THR P 30 -3.824 -7.780 -4.975 1.00 0.00 N ATOM 514 CA THR P 30 -4.012 -6.344 -5.250 1.00 0.00 C ATOM 515 C THR P 30 -3.820 -5.466 -4.015 1.00 0.00 C ATOM 516 O THR P 30 -3.263 -4.379 -4.130 1.00 0.00 O ATOM 517 CB THR P 30 -5.361 -6.042 -5.922 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.373 -6.952 -5.556 1.00 0.00 O ATOM 519 CG2 THR P 30 -5.241 -6.111 -7.444 1.00 0.00 C ATOM 0 H THR P 30 -4.701 -8.299 -4.934 1.00 0.00 H new ATOM 0 HA THR P 30 -3.222 -6.087 -5.956 1.00 0.00 H new ATOM 0 HB THR P 30 -5.630 -5.041 -5.585 1.00 0.00 H new ATOM 0 HG1 THR P 30 -7.159 -6.814 -6.125 1.00 0.00 H new ATOM 0 HG21 THR P 30 -6.209 -5.894 -7.896 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.509 -5.379 -7.785 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.919 -7.110 -7.739 1.00 0.00 H new ATOM 527 N ARG P 31 -4.183 -5.933 -2.817 1.00 0.00 N ATOM 528 CA ARG P 31 -3.849 -5.283 -1.538 1.00 0.00 C ATOM 529 C ARG P 31 -2.339 -5.141 -1.363 1.00 0.00 C ATOM 530 O ARG P 31 -1.860 -4.061 -1.035 1.00 0.00 O ATOM 531 CB ARG P 31 -4.399 -6.107 -0.364 1.00 0.00 C ATOM 532 CG ARG P 31 -5.929 -6.151 -0.263 1.00 0.00 C ATOM 533 CD ARG P 31 -6.334 -7.253 0.719 1.00 0.00 C ATOM 534 NE ARG P 31 -7.732 -7.662 0.524 1.00 0.00 N ATOM 535 CZ ARG P 31 -8.261 -8.819 0.869 1.00 0.00 C ATOM 536 NH1 ARG P 31 -7.611 -9.718 1.550 1.00 0.00 N ATOM 537 NH2 ARG P 31 -9.474 -9.093 0.492 1.00 0.00 N ATOM 0 H ARG P 31 -4.727 -6.788 -2.702 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.302 -4.292 -1.550 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.026 -7.128 -0.450 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.000 -5.699 0.565 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.312 -5.188 0.074 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.365 -6.342 -1.243 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -5.680 -8.115 0.589 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -6.197 -6.900 1.741 1.00 0.00 H new ATOM 0 HE ARG P 31 -8.352 -6.986 0.079 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -6.649 -9.541 1.840 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -8.063 -10.599 1.793 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -10.001 -8.418 -0.062 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -9.899 -9.984 0.750 1.00 0.00 H new ATOM 551 N GLU P 32 -1.574 -6.204 -1.616 1.00 0.00 N ATOM 552 CA GLU P 32 -0.109 -6.143 -1.566 1.00 0.00 C ATOM 553 C GLU P 32 0.445 -5.179 -2.621 1.00 0.00 C ATOM 554 O GLU P 32 1.301 -4.361 -2.296 1.00 0.00 O ATOM 555 CB GLU P 32 0.512 -7.538 -1.727 1.00 0.00 C ATOM 556 CG GLU P 32 0.355 -8.372 -0.448 1.00 0.00 C ATOM 557 CD GLU P 32 0.988 -9.781 -0.535 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.654 -10.125 -1.544 1.00 0.00 O ATOM 559 OE2 GLU P 32 0.856 -10.555 0.444 1.00 0.00 O ATOM 0 H GLU P 32 -1.945 -7.123 -1.859 1.00 0.00 H new ATOM 0 HA GLU P 32 0.167 -5.761 -0.583 1.00 0.00 H new ATOM 0 HB2 GLU P 32 0.037 -8.055 -2.561 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.570 -7.441 -1.972 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.808 -7.832 0.384 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.706 -8.475 -0.221 1.00 0.00 H new ATOM 566 N GLU P 33 -0.091 -5.188 -3.846 1.00 0.00 N ATOM 567 CA GLU P 33 0.327 -4.272 -4.921 1.00 0.00 C ATOM 568 C GLU P 33 0.277 -2.789 -4.512 1.00 0.00 C ATOM 569 O GLU P 33 1.166 -2.039 -4.911 1.00 0.00 O ATOM 570 CB GLU P 33 -0.536 -4.519 -6.177 1.00 0.00 C ATOM 571 CG GLU P 33 -0.194 -3.624 -7.377 1.00 0.00 C ATOM 572 CD GLU P 33 -1.202 -3.819 -8.524 1.00 0.00 C ATOM 573 OE1 GLU P 33 -1.016 -4.737 -9.359 1.00 0.00 O ATOM 574 OE2 GLU P 33 -2.181 -3.033 -8.602 1.00 0.00 O ATOM 0 H GLU P 33 -0.831 -5.833 -4.124 1.00 0.00 H new ATOM 0 HA GLU P 33 1.373 -4.489 -5.138 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.428 -5.562 -6.476 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.584 -4.369 -5.916 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.192 -2.579 -7.066 1.00 0.00 H new ATOM 0 HG3 GLU P 33 0.811 -3.854 -7.730 1.00 0.00 H new ATOM 581 N ILE P 34 -0.698 -2.358 -3.698 1.00 0.00 N ATOM 582 CA ILE P 34 -0.766 -0.971 -3.193 1.00 0.00 C ATOM 583 C ILE P 34 0.053 -0.787 -1.907 1.00 0.00 C ATOM 584 O ILE P 34 0.626 0.278 -1.684 1.00 0.00 O ATOM 585 CB ILE P 34 -2.225 -0.449 -3.081 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.953 -0.757 -1.755 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.080 -0.982 -4.243 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.776 0.336 -0.693 1.00 0.00 C ATOM 0 H ILE P 34 -1.459 -2.953 -3.371 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.292 -0.335 -3.941 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.116 0.635 -3.119 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.016 -0.889 -1.955 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.583 -1.702 -1.358 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.099 -0.606 -4.148 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.657 -0.647 -5.190 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.092 -2.072 -4.216 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.314 0.054 0.212 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.717 0.453 -0.464 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.172 1.278 -1.071 1.00 0.00 H new ATOM 600 N ALA P 35 0.154 -1.825 -1.070 1.00 0.00 N ATOM 601 CA ALA P 35 0.848 -1.782 0.218 1.00 0.00 C ATOM 602 C ALA P 35 2.382 -1.713 0.065 1.00 0.00 C ATOM 603 O ALA P 35 3.082 -1.152 0.913 1.00 0.00 O ATOM 604 CB ALA P 35 0.413 -3.008 1.027 1.00 0.00 C ATOM 0 H ALA P 35 -0.254 -2.737 -1.275 1.00 0.00 H new ATOM 0 HA ALA P 35 0.573 -0.867 0.743 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.915 -3.003 1.994 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.666 -2.980 1.178 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.680 -3.915 0.485 1.00 0.00 H new ATOM 610 N VAL P 36 2.891 -2.254 -1.047 1.00 0.00 N ATOM 611 CA VAL P 36 4.313 -2.453 -1.372 1.00 0.00 C ATOM 612 C VAL P 36 5.127 -1.156 -1.445 1.00 0.00 C ATOM 613 O VAL P 36 6.307 -1.158 -1.090 1.00 0.00 O ATOM 614 CB VAL P 36 4.373 -3.274 -2.686 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.538 -2.986 -3.635 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.388 -4.770 -2.354 1.00 0.00 C ATOM 0 H VAL P 36 2.283 -2.587 -1.795 1.00 0.00 H new ATOM 0 HA VAL P 36 4.791 -2.998 -0.558 1.00 0.00 H new ATOM 0 HB VAL P 36 3.480 -2.959 -3.227 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.459 -3.628 -4.513 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.505 -1.942 -3.945 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.481 -3.183 -3.124 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.430 -5.347 -3.278 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.261 -4.998 -1.743 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.483 -5.030 -1.805 1.00 0.00 H new ATOM 626 N TRP P 37 4.508 -0.046 -1.857 1.00 0.00 N ATOM 627 CA TRP P 37 5.148 1.272 -1.993 1.00 0.00 C ATOM 628 C TRP P 37 4.571 2.334 -1.043 1.00 0.00 C ATOM 629 O TRP P 37 4.955 3.504 -1.105 1.00 0.00 O ATOM 630 CB TRP P 37 5.122 1.711 -3.464 1.00 0.00 C ATOM 631 CG TRP P 37 3.801 1.560 -4.144 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.347 0.420 -4.701 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.728 2.535 -4.301 1.00 0.00 C ATOM 634 NE1 TRP P 37 2.056 0.600 -5.138 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.613 1.886 -4.914 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.585 3.897 -3.969 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.401 2.549 -5.156 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.379 4.578 -4.227 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.286 3.907 -4.808 1.00 0.00 C ATOM 0 H TRP P 37 3.521 -0.036 -2.113 1.00 0.00 H new ATOM 0 HA TRP P 37 6.188 1.170 -1.682 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.426 2.756 -3.521 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.865 1.133 -4.013 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.912 -0.496 -4.791 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.494 -0.130 -5.575 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.409 4.425 -3.512 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.431 2.025 -5.603 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.292 5.625 -3.977 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.640 4.434 -4.986 1.00 0.00 H new ATOM 650 N THR P 38 3.675 1.928 -0.139 1.00 0.00 N ATOM 651 CA THR P 38 3.019 2.808 0.849 1.00 0.00 C ATOM 652 C THR P 38 3.392 2.476 2.294 1.00 0.00 C ATOM 653 O THR P 38 2.872 3.104 3.212 1.00 0.00 O ATOM 654 CB THR P 38 1.494 2.828 0.660 1.00 0.00 C ATOM 655 OG1 THR P 38 0.966 1.532 0.774 1.00 0.00 O ATOM 656 CG2 THR P 38 1.113 3.361 -0.721 1.00 0.00 C ATOM 0 H THR P 38 3.374 0.956 -0.067 1.00 0.00 H new ATOM 0 HA THR P 38 3.400 3.811 0.657 1.00 0.00 H new ATOM 0 HB THR P 38 1.088 3.478 1.434 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.866 1.140 -0.119 1.00 0.00 H new ATOM 0 HG21 THR P 38 0.028 3.363 -0.824 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.490 4.377 -0.835 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.549 2.724 -1.490 1.00 0.00 H new ATOM 664 N ASN P 39 4.320 1.536 2.519 1.00 0.00 N ATOM 665 CA ASN P 39 4.740 1.046 3.842 1.00 0.00 C ATOM 666 C ASN P 39 3.581 0.461 4.686 1.00 0.00 C ATOM 667 O ASN P 39 3.453 0.731 5.885 1.00 0.00 O ATOM 668 CB ASN P 39 5.570 2.129 4.560 1.00 0.00 C ATOM 669 CG ASN P 39 6.398 1.599 5.726 1.00 0.00 C ATOM 670 OD1 ASN P 39 6.649 0.410 5.877 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.887 2.475 6.574 1.00 0.00 N ATOM 0 H ASN P 39 4.819 1.078 1.756 1.00 0.00 H new ATOM 0 HA ASN P 39 5.390 0.183 3.695 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.237 2.600 3.838 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.898 2.905 4.927 1.00 0.00 H new ATOM 0 HD21 ASN P 39 7.470 2.163 7.350 1.00 0.00 H new ATOM 0 HD22 ASN P 39 6.683 3.467 6.456 1.00 0.00 H new ATOM 678 N LEU P 40 2.719 -0.326 4.038 1.00 0.00 N ATOM 679 CA LEU P 40 1.605 -1.071 4.641 1.00 0.00 C ATOM 680 C LEU P 40 1.787 -2.596 4.471 1.00 0.00 C ATOM 681 O LEU P 40 2.772 -3.068 3.896 1.00 0.00 O ATOM 682 CB LEU P 40 0.283 -0.572 4.010 1.00 0.00 C ATOM 683 CG LEU P 40 -0.081 0.897 4.286 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.365 1.253 3.537 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.317 1.140 5.775 1.00 0.00 C ATOM 0 H LEU P 40 2.779 -0.470 3.030 1.00 0.00 H new ATOM 0 HA LEU P 40 1.580 -0.889 5.715 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.341 -0.715 2.931 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.530 -1.202 4.372 1.00 0.00 H new ATOM 0 HG LEU P 40 0.752 1.515 3.950 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.623 2.294 3.732 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.213 1.111 2.467 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.175 0.608 3.877 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.572 2.187 5.937 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.136 0.509 6.121 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.588 0.897 6.331 1.00 0.00 H new ATOM 697 N THR P 41 0.814 -3.371 4.957 1.00 0.00 N ATOM 698 CA THR P 41 0.660 -4.816 4.697 1.00 0.00 C ATOM 699 C THR P 41 -0.782 -5.111 4.268 1.00 0.00 C ATOM 700 O THR P 41 -1.663 -4.268 4.457 1.00 0.00 O ATOM 701 CB THR P 41 1.106 -5.651 5.911 1.00 0.00 C ATOM 702 OG1 THR P 41 1.078 -7.024 5.583 1.00 0.00 O ATOM 703 CG2 THR P 41 0.237 -5.448 7.153 1.00 0.00 C ATOM 0 H THR P 41 0.083 -3.002 5.565 1.00 0.00 H new ATOM 0 HA THR P 41 1.315 -5.108 3.876 1.00 0.00 H new ATOM 0 HB THR P 41 2.113 -5.310 6.151 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.364 -7.551 6.358 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.613 -6.069 7.966 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.269 -4.400 7.452 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.792 -5.730 6.927 1.00 0.00 H new ATOM 711 N GLU P 42 -1.067 -6.285 3.692 1.00 0.00 N ATOM 712 CA GLU P 42 -2.386 -6.583 3.104 1.00 0.00 C ATOM 713 C GLU P 42 -3.537 -6.458 4.112 1.00 0.00 C ATOM 714 O GLU P 42 -4.633 -6.043 3.745 1.00 0.00 O ATOM 715 CB GLU P 42 -2.376 -7.949 2.391 1.00 0.00 C ATOM 716 CG GLU P 42 -2.721 -9.190 3.231 1.00 0.00 C ATOM 717 CD GLU P 42 -4.239 -9.430 3.382 1.00 0.00 C ATOM 718 OE1 GLU P 42 -4.948 -9.607 2.366 1.00 0.00 O ATOM 719 OE2 GLU P 42 -4.750 -9.510 4.523 1.00 0.00 O ATOM 0 H GLU P 42 -0.398 -7.052 3.619 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.578 -5.818 2.352 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -3.079 -7.900 1.559 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.385 -8.098 1.962 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -2.267 -10.068 2.771 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -2.278 -9.083 4.221 1.00 0.00 H new ATOM 726 N ALA P 43 -3.266 -6.742 5.389 1.00 0.00 N ATOM 727 CA ALA P 43 -4.226 -6.627 6.483 1.00 0.00 C ATOM 728 C ALA P 43 -4.635 -5.168 6.755 1.00 0.00 C ATOM 729 O ALA P 43 -5.811 -4.901 6.988 1.00 0.00 O ATOM 730 CB ALA P 43 -3.629 -7.296 7.727 1.00 0.00 C ATOM 0 H ALA P 43 -2.349 -7.066 5.695 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.147 -7.137 6.202 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.334 -7.219 8.555 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.431 -8.347 7.515 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.697 -6.798 7.996 1.00 0.00 H new ATOM 736 N ARG P 44 -3.708 -4.203 6.649 1.00 0.00 N ATOM 737 CA ARG P 44 -4.017 -2.761 6.732 1.00 0.00 C ATOM 738 C ARG P 44 -4.951 -2.350 5.596 1.00 0.00 C ATOM 739 O ARG P 44 -5.952 -1.682 5.839 1.00 0.00 O ATOM 740 CB ARG P 44 -2.731 -1.913 6.681 1.00 0.00 C ATOM 741 CG ARG P 44 -1.787 -2.090 7.881 1.00 0.00 C ATOM 742 CD ARG P 44 -2.321 -1.388 9.135 1.00 0.00 C ATOM 743 NE ARG P 44 -1.471 -1.676 10.307 1.00 0.00 N ATOM 744 CZ ARG P 44 -0.516 -0.924 10.829 1.00 0.00 C ATOM 745 NH1 ARG P 44 -0.258 0.286 10.423 1.00 0.00 N ATOM 746 NH2 ARG P 44 0.226 -1.395 11.790 1.00 0.00 N ATOM 0 H ARG P 44 -2.718 -4.399 6.503 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.512 -2.581 7.686 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.186 -2.161 5.770 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -3.010 -0.862 6.609 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.657 -3.152 8.087 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.804 -1.691 7.632 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -2.359 -0.312 8.965 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.342 -1.716 9.333 1.00 0.00 H new ATOM 0 HE ARG P 44 -1.641 -2.567 10.773 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -0.805 0.698 9.667 1.00 0.00 H new ATOM 0 HH12 ARG P 44 0.491 0.822 10.861 1.00 0.00 H new ATOM 0 HH21 ARG P 44 0.070 -2.341 12.138 1.00 0.00 H new ATOM 0 HH22 ARG P 44 0.963 -0.818 12.195 1.00 0.00 H new ATOM 760 N VAL P 45 -4.672 -2.806 4.373 1.00 0.00 N ATOM 761 CA VAL P 45 -5.526 -2.520 3.207 1.00 0.00 C ATOM 762 C VAL P 45 -6.905 -3.175 3.365 1.00 0.00 C ATOM 763 O VAL P 45 -7.922 -2.508 3.183 1.00 0.00 O ATOM 764 CB VAL P 45 -4.844 -2.942 1.893 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.606 -2.388 0.684 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.398 -2.439 1.811 1.00 0.00 C ATOM 0 H VAL P 45 -3.856 -3.379 4.159 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.676 -1.441 3.158 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.847 -4.032 1.880 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.107 -2.698 -0.234 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.626 -2.772 0.690 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.628 -1.299 0.735 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.954 -2.759 0.868 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.388 -1.350 1.866 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.822 -2.849 2.641 1.00 0.00 H new ATOM 776 N ARG P 46 -6.965 -4.440 3.805 1.00 0.00 N ATOM 777 CA ARG P 46 -8.209 -5.169 4.113 1.00 0.00 C ATOM 778 C ARG P 46 -9.061 -4.412 5.141 1.00 0.00 C ATOM 779 O ARG P 46 -10.248 -4.191 4.911 1.00 0.00 O ATOM 780 CB ARG P 46 -7.839 -6.581 4.611 1.00 0.00 C ATOM 781 CG ARG P 46 -9.049 -7.514 4.771 1.00 0.00 C ATOM 782 CD ARG P 46 -8.722 -8.735 5.643 1.00 0.00 C ATOM 783 NE ARG P 46 -7.671 -9.601 5.065 1.00 0.00 N ATOM 784 CZ ARG P 46 -7.744 -10.890 4.796 1.00 0.00 C ATOM 785 NH1 ARG P 46 -8.836 -11.592 4.925 1.00 0.00 N ATOM 786 NH2 ARG P 46 -6.680 -11.498 4.375 1.00 0.00 N ATOM 0 H ARG P 46 -6.128 -5.002 3.962 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.817 -5.252 3.212 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -7.134 -7.031 3.912 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.327 -6.496 5.569 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.876 -6.962 5.216 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.381 -7.849 3.788 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -8.402 -8.395 6.628 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -9.628 -9.323 5.788 1.00 0.00 H new ATOM 0 HE ARG P 46 -6.784 -9.147 4.849 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -9.694 -11.146 5.249 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -8.832 -12.587 4.701 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -5.809 -10.980 4.258 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -6.713 -12.495 4.161 1.00 0.00 H new ATOM 800 N VAL P 47 -8.450 -3.962 6.240 1.00 0.00 N ATOM 801 CA VAL P 47 -9.100 -3.164 7.296 1.00 0.00 C ATOM 802 C VAL P 47 -9.601 -1.823 6.758 1.00 0.00 C ATOM 803 O VAL P 47 -10.733 -1.440 7.057 1.00 0.00 O ATOM 804 CB VAL P 47 -8.137 -2.969 8.489 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.613 -1.918 9.500 1.00 0.00 C ATOM 806 CG2 VAL P 47 -7.980 -4.290 9.254 1.00 0.00 C ATOM 0 H VAL P 47 -7.465 -4.144 6.430 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.974 -3.712 7.647 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.198 -2.628 8.053 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -7.887 -1.836 10.309 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.712 -0.953 9.002 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.579 -2.217 9.908 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.300 -4.146 10.094 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.952 -4.613 9.626 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.576 -5.051 8.587 1.00 0.00 H new ATOM 816 N TRP P 48 -8.818 -1.121 5.935 1.00 0.00 N ATOM 817 CA TRP P 48 -9.231 0.163 5.362 1.00 0.00 C ATOM 818 C TRP P 48 -10.429 0.017 4.418 1.00 0.00 C ATOM 819 O TRP P 48 -11.418 0.732 4.563 1.00 0.00 O ATOM 820 CB TRP P 48 -8.060 0.820 4.635 1.00 0.00 C ATOM 821 CG TRP P 48 -8.328 2.245 4.269 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.990 3.319 5.017 1.00 0.00 C ATOM 823 CD2 TRP P 48 -9.018 2.777 3.095 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.386 4.474 4.373 1.00 0.00 N ATOM 825 CE2 TRP P 48 -9.018 4.200 3.181 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.635 2.208 1.961 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.575 5.014 2.187 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -10.232 3.010 0.972 1.00 0.00 C ATOM 829 CH2 TRP P 48 -10.206 4.410 1.084 1.00 0.00 C ATOM 0 H TRP P 48 -7.887 -1.423 5.649 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.545 0.801 6.188 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.174 0.773 5.268 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.836 0.254 3.731 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.487 3.280 5.972 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -8.230 5.414 4.736 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.649 1.134 1.850 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.521 6.090 2.266 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.713 2.547 0.123 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.670 5.022 0.324 1.00 0.00 H new ATOM 840 N PHE P 49 -10.392 -0.952 3.499 1.00 0.00 N ATOM 841 CA PHE P 49 -11.487 -1.222 2.560 1.00 0.00 C ATOM 842 C PHE P 49 -12.742 -1.788 3.253 1.00 0.00 C ATOM 843 O PHE P 49 -13.856 -1.591 2.756 1.00 0.00 O ATOM 844 CB PHE P 49 -10.966 -2.119 1.425 1.00 0.00 C ATOM 845 CG PHE P 49 -10.281 -1.354 0.301 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.938 -0.931 0.404 1.00 0.00 C ATOM 847 CD2 PHE P 49 -11.007 -1.045 -0.864 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.328 -0.213 -0.641 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.392 -0.343 -1.909 1.00 0.00 C ATOM 850 CZ PHE P 49 -9.061 0.083 -1.800 1.00 0.00 C ATOM 0 H PHE P 49 -9.594 -1.577 3.384 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.820 -0.279 2.128 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.264 -2.842 1.840 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.800 -2.685 1.011 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.373 -1.161 1.295 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -12.039 -1.349 -0.953 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.301 0.109 -0.551 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.950 -0.128 -2.808 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.602 0.637 -2.605 1.00 0.00 H new ATOM 860 N LYS P 50 -12.596 -2.422 4.427 1.00 0.00 N ATOM 861 CA LYS P 50 -13.713 -2.812 5.311 1.00 0.00 C ATOM 862 C LYS P 50 -14.311 -1.604 6.050 1.00 0.00 C ATOM 863 O LYS P 50 -15.530 -1.503 6.176 1.00 0.00 O ATOM 864 CB LYS P 50 -13.239 -3.917 6.274 1.00 0.00 C ATOM 865 CG LYS P 50 -14.400 -4.502 7.099 1.00 0.00 C ATOM 866 CD LYS P 50 -13.990 -5.716 7.947 1.00 0.00 C ATOM 867 CE LYS P 50 -12.986 -5.350 9.050 1.00 0.00 C ATOM 868 NZ LYS P 50 -12.693 -6.516 9.927 1.00 0.00 N ATOM 0 H LYS P 50 -11.683 -2.684 4.798 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.524 -3.211 4.702 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.762 -4.714 5.704 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.484 -3.511 6.948 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -14.798 -3.727 7.754 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.205 -4.794 6.425 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -14.879 -6.156 8.400 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -13.553 -6.476 7.300 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -12.061 -4.992 8.598 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -13.385 -4.532 9.650 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -12.012 -6.236 10.661 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -13.572 -6.842 10.377 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -12.290 -7.287 9.357 1.00 0.00 H new ATOM 882 N ASN P 51 -13.484 -0.643 6.467 1.00 0.00 N ATOM 883 CA ASN P 51 -13.957 0.634 7.017 1.00 0.00 C ATOM 884 C ASN P 51 -14.622 1.522 5.949 1.00 0.00 C ATOM 885 O ASN P 51 -15.650 2.135 6.228 1.00 0.00 O ATOM 886 CB ASN P 51 -12.802 1.359 7.733 1.00 0.00 C ATOM 887 CG ASN P 51 -12.613 0.872 9.156 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.135 1.437 10.107 1.00 0.00 O ATOM 889 ND2 ASN P 51 -11.877 -0.196 9.354 1.00 0.00 N ATOM 0 H ASN P 51 -12.468 -0.726 6.434 1.00 0.00 H new ATOM 0 HA ASN P 51 -14.735 0.418 7.750 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -11.879 1.208 7.174 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -12.998 2.431 7.741 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -11.741 -0.554 10.300 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.441 -0.669 8.562 1.00 0.00 H new