USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 344 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 20 HIS : no HD1:sc= -0.746 X(o=-0.78,f=-1.1) USER MOD Set 1.2: P 38 LYS NZ :NH3+ 144:sc= -0.0323 (180deg=0.677) USER MOD Single : P 10 THR OG1 : rot -41:sc= 0.0307 USER MOD Single : P 11 SER OG : rot 180:sc= 0 USER MOD Single : P 12 SER OG : rot 180:sc= 0 USER MOD Single : P 13 GLN : amide:sc= -0.413 K(o=-0.41,f=-6.4!) USER MOD Single : P 19 GLN : amide:sc= -0.226 X(o=-0.23,f=-0.19) USER MOD Single : P 23 GLN : amide:sc= -0.0243 X(o=-0.024,f=0) USER MOD Single : P 26 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 THR OG1 : rot -150:sc= -0.152 USER MOD Single : P 36 SER OG : rot 65:sc= 0.828 USER MOD Single : P 43 THR OG1 : rot 180:sc= 0 USER MOD Single : P 45 GLN : amide:sc= -0.32 X(o=-0.32,f=-0.32) USER MOD Single : P 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00123) USER MOD ----------------------------------------------------------------- ATOM 158 N THR P 10 -13.590 -6.683 -1.143 1.00 0.00 N ATOM 159 CA THR P 10 -14.741 -7.174 -1.867 1.00 0.00 C ATOM 160 C THR P 10 -15.416 -6.052 -2.552 1.00 0.00 C ATOM 161 O THR P 10 -15.088 -4.905 -2.309 1.00 0.00 O ATOM 162 CB THR P 10 -15.653 -7.846 -0.859 1.00 0.00 C ATOM 163 OG1 THR P 10 -16.238 -6.876 -0.059 1.00 0.00 O ATOM 164 CG2 THR P 10 -15.097 -8.883 0.140 1.00 0.00 C ATOM 0 HA THR P 10 -14.454 -7.892 -2.635 1.00 0.00 H new ATOM 0 HB THR P 10 -16.300 -8.411 -1.530 1.00 0.00 H new ATOM 0 HG1 THR P 10 -15.570 -6.199 0.175 1.00 0.00 H new ATOM 0 HG21 THR P 10 -15.905 -9.247 0.775 1.00 0.00 H new ATOM 0 HG22 THR P 10 -14.662 -9.719 -0.408 1.00 0.00 H new ATOM 0 HG23 THR P 10 -14.331 -8.417 0.760 1.00 0.00 H new ATOM 172 N SER P 11 -16.411 -6.322 -3.387 1.00 0.00 N ATOM 173 CA SER P 11 -17.364 -5.354 -3.970 1.00 0.00 C ATOM 174 C SER P 11 -18.017 -4.360 -2.963 1.00 0.00 C ATOM 175 O SER P 11 -18.199 -3.218 -3.350 1.00 0.00 O ATOM 176 CB SER P 11 -18.558 -6.166 -4.529 1.00 0.00 C ATOM 177 OG SER P 11 -18.191 -6.915 -5.699 1.00 0.00 O ATOM 0 H SER P 11 -16.595 -7.275 -3.701 1.00 0.00 H new ATOM 0 HA SER P 11 -16.784 -4.779 -4.692 1.00 0.00 H new ATOM 0 HB2 SER P 11 -18.926 -6.847 -3.762 1.00 0.00 H new ATOM 0 HB3 SER P 11 -19.376 -5.489 -4.773 1.00 0.00 H new ATOM 0 HG SER P 11 -18.968 -7.416 -6.023 1.00 0.00 H new ATOM 183 N SER P 12 -18.228 -4.732 -1.639 1.00 0.00 N ATOM 184 CA SER P 12 -18.731 -3.917 -0.585 1.00 0.00 C ATOM 185 C SER P 12 -17.695 -2.828 -0.157 1.00 0.00 C ATOM 186 O SER P 12 -18.070 -1.693 0.016 1.00 0.00 O ATOM 187 CB SER P 12 -19.193 -4.665 0.659 1.00 0.00 C ATOM 188 OG SER P 12 -20.119 -5.727 0.462 1.00 0.00 O ATOM 0 H SER P 12 -18.021 -5.678 -1.319 1.00 0.00 H new ATOM 0 HA SER P 12 -19.619 -3.460 -1.022 1.00 0.00 H new ATOM 0 HB2 SER P 12 -18.313 -5.070 1.158 1.00 0.00 H new ATOM 0 HB3 SER P 12 -19.643 -3.944 1.341 1.00 0.00 H new ATOM 0 HG SER P 12 -20.341 -6.132 1.326 1.00 0.00 H new ATOM 194 N GLN P 13 -16.387 -3.196 -0.057 1.00 0.00 N ATOM 195 CA GLN P 13 -15.355 -2.174 0.113 1.00 0.00 C ATOM 196 C GLN P 13 -15.169 -1.270 -1.084 1.00 0.00 C ATOM 197 O GLN P 13 -15.120 -0.014 -0.861 1.00 0.00 O ATOM 198 CB GLN P 13 -14.029 -2.822 0.492 1.00 0.00 C ATOM 199 CG GLN P 13 -14.099 -3.812 1.696 1.00 0.00 C ATOM 200 CD GLN P 13 -15.049 -3.465 2.791 1.00 0.00 C ATOM 201 OE1 GLN P 13 -16.263 -3.325 2.658 1.00 0.00 O ATOM 202 NE2 GLN P 13 -14.566 -3.600 3.960 1.00 0.00 N ATOM 0 H GLN P 13 -16.047 -4.157 -0.091 1.00 0.00 H new ATOM 0 HA GLN P 13 -15.707 -1.531 0.920 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -13.642 -3.356 -0.376 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -13.312 -2.036 0.729 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -14.366 -4.797 1.312 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -13.101 -3.897 2.125 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -13.561 -3.717 4.086 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -15.184 -3.591 4.771 1.00 0.00 H new ATOM 211 N ILE P 14 -15.154 -1.815 -2.287 1.00 0.00 N ATOM 212 CA ILE P 14 -15.175 -0.941 -3.475 1.00 0.00 C ATOM 213 C ILE P 14 -16.456 -0.114 -3.513 1.00 0.00 C ATOM 214 O ILE P 14 -16.378 1.059 -3.966 1.00 0.00 O ATOM 215 CB ILE P 14 -14.877 -1.749 -4.712 1.00 0.00 C ATOM 216 CG1 ILE P 14 -13.487 -2.365 -4.558 1.00 0.00 C ATOM 217 CG2 ILE P 14 -15.124 -1.089 -6.032 1.00 0.00 C ATOM 218 CD1 ILE P 14 -13.218 -3.581 -5.471 1.00 0.00 C ATOM 0 H ILE P 14 -15.128 -2.817 -2.478 1.00 0.00 H new ATOM 0 HA ILE P 14 -14.379 -0.198 -3.424 1.00 0.00 H new ATOM 0 HB ILE P 14 -15.628 -2.537 -4.766 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -12.740 -1.599 -4.765 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -13.352 -2.670 -3.520 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -14.869 -1.779 -6.837 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -16.176 -0.813 -6.110 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -14.507 -0.194 -6.112 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -12.209 -3.953 -5.294 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -13.939 -4.368 -5.250 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -13.317 -3.281 -6.514 1.00 0.00 H new ATOM 230 N ALA P 15 -17.590 -0.562 -3.028 1.00 0.00 N ATOM 231 CA ALA P 15 -18.826 0.235 -3.011 1.00 0.00 C ATOM 232 C ALA P 15 -18.812 1.474 -2.044 1.00 0.00 C ATOM 233 O ALA P 15 -19.148 2.608 -2.400 1.00 0.00 O ATOM 234 CB ALA P 15 -19.935 -0.735 -2.653 1.00 0.00 C ATOM 0 H ALA P 15 -17.697 -1.494 -2.628 1.00 0.00 H new ATOM 0 HA ALA P 15 -18.963 0.694 -3.990 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -20.887 -0.205 -2.623 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -19.983 -1.525 -3.402 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -19.733 -1.174 -1.676 1.00 0.00 H new ATOM 240 N GLU P 16 -18.266 1.223 -0.872 1.00 0.00 N ATOM 241 CA GLU P 16 -17.923 2.324 0.088 1.00 0.00 C ATOM 242 C GLU P 16 -16.896 3.269 -0.332 1.00 0.00 C ATOM 243 O GLU P 16 -17.133 4.448 -0.365 1.00 0.00 O ATOM 244 CB GLU P 16 -17.319 1.664 1.341 1.00 0.00 C ATOM 245 CG GLU P 16 -18.095 1.063 2.464 1.00 0.00 C ATOM 246 CD GLU P 16 -19.484 1.584 2.778 1.00 0.00 C ATOM 247 OE1 GLU P 16 -19.669 2.309 3.745 1.00 0.00 O ATOM 248 OE2 GLU P 16 -20.448 1.185 2.103 1.00 0.00 O ATOM 0 H GLU P 16 -18.041 0.286 -0.537 1.00 0.00 H new ATOM 0 HA GLU P 16 -18.855 2.876 0.210 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -16.667 0.872 0.974 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -16.678 2.420 1.795 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -18.185 -0.005 2.264 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -17.495 1.168 3.368 1.00 0.00 H new ATOM 255 N LEU P 17 -15.745 2.740 -0.729 1.00 0.00 N ATOM 256 CA LEU P 17 -14.577 3.443 -1.130 1.00 0.00 C ATOM 257 C LEU P 17 -14.845 4.481 -2.210 1.00 0.00 C ATOM 258 O LEU P 17 -14.472 5.646 -2.041 1.00 0.00 O ATOM 259 CB LEU P 17 -13.426 2.516 -1.423 1.00 0.00 C ATOM 260 CG LEU P 17 -12.704 2.064 -0.089 1.00 0.00 C ATOM 261 CD1 LEU P 17 -11.801 0.857 -0.156 1.00 0.00 C ATOM 262 CD2 LEU P 17 -11.812 3.221 0.438 1.00 0.00 C ATOM 0 H LEU P 17 -15.615 1.729 -0.775 1.00 0.00 H new ATOM 0 HA LEU P 17 -14.254 4.033 -0.272 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -13.789 1.639 -1.959 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -12.710 3.015 -2.076 1.00 0.00 H new ATOM 0 HG LEU P 17 -13.543 1.794 0.552 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -11.376 0.665 0.829 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -12.377 -0.011 -0.478 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -10.997 1.043 -0.868 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -11.316 2.908 1.357 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -11.062 3.473 -0.312 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -12.431 4.095 0.640 1.00 0.00 H new ATOM 274 N GLU P 18 -15.461 3.988 -3.284 1.00 0.00 N ATOM 275 CA GLU P 18 -15.975 4.838 -4.393 1.00 0.00 C ATOM 276 C GLU P 18 -17.093 5.871 -3.980 1.00 0.00 C ATOM 277 O GLU P 18 -16.984 7.059 -4.337 1.00 0.00 O ATOM 278 CB GLU P 18 -16.601 3.964 -5.529 1.00 0.00 C ATOM 279 CG GLU P 18 -15.497 3.344 -6.326 1.00 0.00 C ATOM 280 CD GLU P 18 -15.857 2.717 -7.619 1.00 0.00 C ATOM 281 OE1 GLU P 18 -16.441 1.587 -7.661 1.00 0.00 O ATOM 282 OE2 GLU P 18 -15.607 3.356 -8.634 1.00 0.00 O ATOM 0 H GLU P 18 -15.625 2.991 -3.424 1.00 0.00 H new ATOM 0 HA GLU P 18 -15.091 5.387 -4.717 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -17.238 3.190 -5.102 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -17.232 4.577 -6.172 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -14.750 4.113 -6.521 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -15.019 2.586 -5.706 1.00 0.00 H new ATOM 289 N GLN P 19 -18.071 5.531 -3.201 1.00 0.00 N ATOM 290 CA GLN P 19 -19.182 6.435 -2.798 1.00 0.00 C ATOM 291 C GLN P 19 -18.711 7.418 -1.819 1.00 0.00 C ATOM 292 O GLN P 19 -19.255 8.498 -1.849 1.00 0.00 O ATOM 293 CB GLN P 19 -20.295 5.624 -2.171 1.00 0.00 C ATOM 294 CG GLN P 19 -20.999 4.967 -3.308 1.00 0.00 C ATOM 295 CD GLN P 19 -21.855 5.904 -4.163 1.00 0.00 C ATOM 296 OE1 GLN P 19 -22.841 6.409 -3.720 1.00 0.00 O ATOM 297 NE2 GLN P 19 -21.505 6.317 -5.331 1.00 0.00 N ATOM 0 H GLN P 19 -18.151 4.597 -2.799 1.00 0.00 H new ATOM 0 HA GLN P 19 -19.546 6.952 -3.686 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -19.898 4.885 -1.476 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -20.974 6.262 -1.605 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -20.257 4.490 -3.949 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -21.636 4.175 -2.913 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -20.673 5.934 -5.779 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -22.060 7.027 -5.808 1.00 0.00 H new ATOM 306 N HIS P 20 -17.829 7.164 -0.862 1.00 0.00 N ATOM 307 CA HIS P 20 -17.258 8.274 -0.022 1.00 0.00 C ATOM 308 C HIS P 20 -16.117 9.076 -0.649 1.00 0.00 C ATOM 309 O HIS P 20 -16.122 10.300 -0.488 1.00 0.00 O ATOM 310 CB HIS P 20 -16.984 7.736 1.365 1.00 0.00 C ATOM 311 CG HIS P 20 -18.197 7.118 1.971 1.00 0.00 C ATOM 312 ND1 HIS P 20 -19.262 7.845 2.449 1.00 0.00 N ATOM 313 CD2 HIS P 20 -18.415 5.772 2.132 1.00 0.00 C ATOM 314 CE1 HIS P 20 -20.195 6.959 2.875 1.00 0.00 C ATOM 315 NE2 HIS P 20 -19.713 5.675 2.755 1.00 0.00 N ATOM 0 H HIS P 20 -17.483 6.233 -0.631 1.00 0.00 H new ATOM 0 HA HIS P 20 -18.012 9.058 0.049 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -16.185 6.996 1.316 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -16.630 8.545 2.005 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -17.758 4.962 1.853 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -21.172 7.221 3.253 1.00 0.00 H new ATOM 0 HE2 HIS P 20 -20.183 4.819 3.050 1.00 0.00 H new ATOM 323 N PHE P 21 -15.402 8.452 -1.604 1.00 0.00 N ATOM 324 CA PHE P 21 -14.530 9.125 -2.526 1.00 0.00 C ATOM 325 C PHE P 21 -15.139 10.275 -3.298 1.00 0.00 C ATOM 326 O PHE P 21 -14.581 11.341 -3.344 1.00 0.00 O ATOM 327 CB PHE P 21 -13.879 8.076 -3.440 1.00 0.00 C ATOM 328 CG PHE P 21 -13.422 8.529 -4.822 1.00 0.00 C ATOM 329 CD1 PHE P 21 -14.264 8.463 -5.965 1.00 0.00 C ATOM 330 CD2 PHE P 21 -12.146 9.086 -4.857 1.00 0.00 C ATOM 331 CE1 PHE P 21 -13.851 9.072 -7.175 1.00 0.00 C ATOM 332 CE2 PHE P 21 -11.733 9.654 -6.105 1.00 0.00 C ATOM 333 CZ PHE P 21 -12.553 9.574 -7.297 1.00 0.00 C ATOM 0 H PHE P 21 -15.430 7.442 -1.741 1.00 0.00 H new ATOM 0 HA PHE P 21 -13.773 9.631 -1.927 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -13.014 7.666 -2.918 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -14.588 7.259 -3.572 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -15.214 7.951 -5.911 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -11.503 9.089 -3.990 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -14.540 9.148 -8.004 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -10.780 10.158 -6.160 1.00 0.00 H new ATOM 0 HZ PHE P 21 -12.171 9.894 -8.255 1.00 0.00 H new ATOM 343 N LEU P 22 -16.392 10.048 -3.739 1.00 0.00 N ATOM 344 CA LEU P 22 -17.074 11.054 -4.559 1.00 0.00 C ATOM 345 C LEU P 22 -17.126 12.400 -3.807 1.00 0.00 C ATOM 346 O LEU P 22 -17.020 13.467 -4.443 1.00 0.00 O ATOM 347 CB LEU P 22 -18.603 10.696 -4.912 1.00 0.00 C ATOM 348 CG LEU P 22 -18.796 9.440 -5.814 1.00 0.00 C ATOM 349 CD1 LEU P 22 -20.252 9.285 -6.279 1.00 0.00 C ATOM 350 CD2 LEU P 22 -17.930 9.479 -7.077 1.00 0.00 C ATOM 0 H LEU P 22 -16.933 9.205 -3.547 1.00 0.00 H new ATOM 0 HA LEU P 22 -16.496 11.094 -5.482 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -19.148 10.543 -3.981 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -19.056 11.554 -5.409 1.00 0.00 H new ATOM 0 HG LEU P 22 -18.499 8.601 -5.184 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -20.341 8.397 -6.905 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -20.903 9.184 -5.410 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -20.546 10.164 -6.852 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -18.106 8.579 -7.667 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -18.189 10.357 -7.669 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -16.878 9.528 -6.796 1.00 0.00 H new ATOM 362 N GLN P 23 -17.321 12.373 -2.466 1.00 0.00 N ATOM 363 CA GLN P 23 -17.359 13.499 -1.628 1.00 0.00 C ATOM 364 C GLN P 23 -16.047 14.180 -1.310 1.00 0.00 C ATOM 365 O GLN P 23 -15.992 15.348 -1.096 1.00 0.00 O ATOM 366 CB GLN P 23 -18.093 13.172 -0.354 1.00 0.00 C ATOM 367 CG GLN P 23 -19.441 12.405 -0.408 1.00 0.00 C ATOM 368 CD GLN P 23 -20.557 12.941 -1.362 1.00 0.00 C ATOM 369 OE1 GLN P 23 -20.990 14.114 -1.177 1.00 0.00 O ATOM 370 NE2 GLN P 23 -20.834 12.197 -2.396 1.00 0.00 N ATOM 0 H GLN P 23 -17.458 11.500 -1.957 1.00 0.00 H new ATOM 0 HA GLN P 23 -17.890 14.240 -2.226 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -17.415 12.591 0.270 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -18.276 14.113 0.165 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -19.227 11.375 -0.692 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -19.850 12.379 0.602 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -20.442 11.258 -2.468 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -21.443 12.554 -3.133 1.00 0.00 H new ATOM 379 N GLY P 24 -14.906 13.432 -1.424 1.00 0.00 N ATOM 380 CA GLY P 24 -13.509 13.990 -1.377 1.00 0.00 C ATOM 381 C GLY P 24 -12.552 13.087 -2.153 1.00 0.00 C ATOM 382 O GLY P 24 -12.094 12.071 -1.642 1.00 0.00 O ATOM 0 H GLY P 24 -14.926 12.420 -1.552 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -13.497 14.994 -1.801 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -13.179 14.077 -0.342 1.00 0.00 H new ATOM 386 N ARG P 25 -12.300 13.408 -3.442 1.00 0.00 N ATOM 387 CA ARG P 25 -11.533 12.641 -4.460 1.00 0.00 C ATOM 388 C ARG P 25 -10.003 12.537 -4.175 1.00 0.00 C ATOM 389 O ARG P 25 -9.266 11.899 -4.926 1.00 0.00 O ATOM 390 CB ARG P 25 -11.851 13.146 -5.913 1.00 0.00 C ATOM 391 CG ARG P 25 -13.319 12.829 -6.366 1.00 0.00 C ATOM 392 CD ARG P 25 -14.369 13.776 -5.716 1.00 0.00 C ATOM 393 NE ARG P 25 -14.095 15.193 -5.951 1.00 0.00 N ATOM 394 CZ ARG P 25 -14.831 16.252 -5.593 1.00 0.00 C ATOM 395 NH1 ARG P 25 -15.958 16.060 -5.004 1.00 0.00 N ATOM 396 NH2 ARG P 25 -14.409 17.431 -5.955 1.00 0.00 N ATOM 0 H ARG P 25 -12.655 14.281 -3.833 1.00 0.00 H new ATOM 0 HA ARG P 25 -11.884 11.612 -4.383 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -11.686 14.222 -5.961 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -11.154 12.685 -6.612 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -13.385 12.911 -7.451 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -13.559 11.797 -6.109 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -15.357 13.535 -6.108 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -14.398 13.592 -4.642 1.00 0.00 H new ATOM 0 HE ARG P 25 -13.232 15.401 -6.452 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -16.280 15.111 -4.816 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -16.530 16.857 -4.725 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -13.546 17.521 -6.492 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -14.942 18.263 -5.702 1.00 0.00 H new ATOM 410 N TYR P 26 -9.548 13.165 -3.137 1.00 0.00 N ATOM 411 CA TYR P 26 -8.145 13.172 -2.602 1.00 0.00 C ATOM 412 C TYR P 26 -8.219 12.860 -1.121 1.00 0.00 C ATOM 413 O TYR P 26 -9.161 13.323 -0.426 1.00 0.00 O ATOM 414 CB TYR P 26 -7.411 14.485 -2.828 1.00 0.00 C ATOM 415 CG TYR P 26 -7.224 14.777 -4.320 1.00 0.00 C ATOM 416 CD1 TYR P 26 -8.376 15.033 -5.052 1.00 0.00 C ATOM 417 CD2 TYR P 26 -5.917 14.632 -4.969 1.00 0.00 C ATOM 418 CE1 TYR P 26 -8.357 15.084 -6.441 1.00 0.00 C ATOM 419 CE2 TYR P 26 -5.879 14.784 -6.359 1.00 0.00 C ATOM 420 CZ TYR P 26 -7.075 14.975 -7.068 1.00 0.00 C ATOM 421 OH TYR P 26 -7.126 15.109 -8.425 1.00 0.00 O ATOM 0 H TYR P 26 -10.165 13.744 -2.568 1.00 0.00 H new ATOM 0 HA TYR P 26 -7.570 12.422 -3.145 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -7.969 15.299 -2.365 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -6.437 14.447 -2.339 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -9.308 15.196 -4.530 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -5.025 14.418 -4.400 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -9.263 15.200 -7.017 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -4.935 14.755 -6.883 1.00 0.00 H new ATOM 0 HH TYR P 26 -6.223 15.027 -8.796 1.00 0.00 H new ATOM 431 N LEU P 27 -7.298 12.100 -0.509 1.00 0.00 N ATOM 432 CA LEU P 27 -7.245 11.860 0.872 1.00 0.00 C ATOM 433 C LEU P 27 -6.494 12.930 1.698 1.00 0.00 C ATOM 434 O LEU P 27 -5.472 13.574 1.395 1.00 0.00 O ATOM 435 CB LEU P 27 -6.602 10.459 1.194 1.00 0.00 C ATOM 436 CG LEU P 27 -7.574 9.298 1.103 1.00 0.00 C ATOM 437 CD1 LEU P 27 -6.859 7.945 1.052 1.00 0.00 C ATOM 438 CD2 LEU P 27 -8.649 9.244 2.211 1.00 0.00 C ATOM 0 H LEU P 27 -6.551 11.631 -1.022 1.00 0.00 H new ATOM 0 HA LEU P 27 -8.292 11.893 1.173 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -5.776 10.283 0.505 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -6.179 10.487 2.198 1.00 0.00 H new ATOM 0 HG LEU P 27 -8.094 9.491 0.164 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -7.597 7.146 0.987 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -6.209 7.910 0.178 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -6.262 7.815 1.954 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -9.291 8.377 2.053 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -8.165 9.164 3.184 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -9.251 10.152 2.179 1.00 0.00 H new ATOM 450 N THR P 28 -7.044 12.979 2.884 1.00 0.00 N ATOM 451 CA THR P 28 -6.571 13.606 4.152 1.00 0.00 C ATOM 452 C THR P 28 -6.950 12.695 5.285 1.00 0.00 C ATOM 453 O THR P 28 -7.822 11.806 5.169 1.00 0.00 O ATOM 454 CB THR P 28 -7.280 14.951 4.356 1.00 0.00 C ATOM 455 OG1 THR P 28 -8.637 14.908 4.425 1.00 0.00 O ATOM 456 CG2 THR P 28 -6.950 15.919 3.255 1.00 0.00 C ATOM 0 H THR P 28 -7.949 12.532 3.032 1.00 0.00 H new ATOM 0 HA THR P 28 -5.493 13.763 4.113 1.00 0.00 H new ATOM 0 HB THR P 28 -6.902 15.266 5.329 1.00 0.00 H new ATOM 0 HG1 THR P 28 -9.009 15.748 4.084 1.00 0.00 H new ATOM 0 HG21 THR P 28 -7.469 16.861 3.431 1.00 0.00 H new ATOM 0 HG22 THR P 28 -5.875 16.095 3.236 1.00 0.00 H new ATOM 0 HG23 THR P 28 -7.267 15.504 2.298 1.00 0.00 H new ATOM 464 N ALA P 29 -6.415 12.974 6.462 1.00 0.00 N ATOM 465 CA ALA P 29 -6.709 12.305 7.733 1.00 0.00 C ATOM 466 C ALA P 29 -8.260 12.122 7.955 1.00 0.00 C ATOM 467 O ALA P 29 -8.637 10.923 8.072 1.00 0.00 O ATOM 468 CB ALA P 29 -5.910 12.848 8.922 1.00 0.00 C ATOM 0 H ALA P 29 -5.723 13.715 6.570 1.00 0.00 H new ATOM 0 HA ALA P 29 -6.326 11.287 7.660 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -6.184 12.302 9.825 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -4.844 12.723 8.732 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -6.132 13.906 9.057 1.00 0.00 H new ATOM 474 N PRO P 30 -9.087 13.184 7.871 1.00 0.00 N ATOM 475 CA PRO P 30 -10.537 13.111 7.998 1.00 0.00 C ATOM 476 C PRO P 30 -11.220 12.247 6.955 1.00 0.00 C ATOM 477 O PRO P 30 -12.188 11.527 7.328 1.00 0.00 O ATOM 478 CB PRO P 30 -11.123 14.544 8.051 1.00 0.00 C ATOM 479 CG PRO P 30 -9.968 15.366 7.484 1.00 0.00 C ATOM 480 CD PRO P 30 -8.706 14.580 8.012 1.00 0.00 C ATOM 0 HA PRO P 30 -10.748 12.597 8.936 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -12.028 14.640 7.451 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -11.381 14.845 9.067 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -9.995 15.408 6.395 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -9.986 16.395 7.843 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -7.816 14.813 7.428 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -8.482 14.831 9.049 1.00 0.00 H new ATOM 488 N ARG P 31 -10.764 12.276 5.707 1.00 0.00 N ATOM 489 CA ARG P 31 -11.354 11.408 4.603 1.00 0.00 C ATOM 490 C ARG P 31 -11.102 9.893 4.869 1.00 0.00 C ATOM 491 O ARG P 31 -12.010 9.057 4.865 1.00 0.00 O ATOM 492 CB ARG P 31 -10.801 11.824 3.250 1.00 0.00 C ATOM 493 CG ARG P 31 -11.465 12.937 2.519 1.00 0.00 C ATOM 494 CD ARG P 31 -11.954 14.115 3.397 1.00 0.00 C ATOM 495 NE ARG P 31 -12.674 15.134 2.634 1.00 0.00 N ATOM 496 CZ ARG P 31 -13.974 15.422 2.723 1.00 0.00 C ATOM 497 NH1 ARG P 31 -14.788 14.903 3.581 1.00 0.00 N ATOM 498 NH2 ARG P 31 -14.497 16.205 1.805 1.00 0.00 N ATOM 0 H ARG P 31 -9.996 12.873 5.401 1.00 0.00 H new ATOM 0 HA ARG P 31 -12.433 11.560 4.597 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -9.755 12.098 3.390 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -10.817 10.947 2.603 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -10.769 13.326 1.775 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -12.319 12.533 1.976 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -12.604 13.730 4.183 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -11.097 14.575 3.889 1.00 0.00 H new ATOM 0 HE ARG P 31 -12.128 15.679 1.967 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -14.449 14.219 4.257 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -15.770 15.178 3.583 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -13.912 16.572 1.054 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -15.488 16.445 1.843 1.00 0.00 H new ATOM 512 N LEU P 32 -9.836 9.631 5.166 1.00 0.00 N ATOM 513 CA LEU P 32 -9.201 8.377 5.588 1.00 0.00 C ATOM 514 C LEU P 32 -9.856 7.876 6.920 1.00 0.00 C ATOM 515 O LEU P 32 -10.260 6.727 6.986 1.00 0.00 O ATOM 516 CB LEU P 32 -7.639 8.724 5.693 1.00 0.00 C ATOM 517 CG LEU P 32 -6.571 7.616 5.856 1.00 0.00 C ATOM 518 CD1 LEU P 32 -5.951 7.454 4.454 1.00 0.00 C ATOM 519 CD2 LEU P 32 -5.541 8.128 6.860 1.00 0.00 C ATOM 0 H LEU P 32 -9.143 10.378 5.112 1.00 0.00 H new ATOM 0 HA LEU P 32 -9.337 7.547 4.894 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -7.379 9.285 4.795 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -7.522 9.403 6.538 1.00 0.00 H new ATOM 0 HG LEU P 32 -6.960 6.663 6.216 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -5.181 6.683 4.484 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -6.726 7.165 3.744 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -5.507 8.399 4.141 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -4.767 7.374 7.004 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -5.088 9.045 6.482 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -6.031 8.332 7.812 1.00 0.00 H new ATOM 531 N ALA P 33 -10.101 8.688 7.994 1.00 0.00 N ATOM 532 CA ALA P 33 -10.779 8.208 9.267 1.00 0.00 C ATOM 533 C ALA P 33 -12.251 7.787 9.065 1.00 0.00 C ATOM 534 O ALA P 33 -12.710 6.752 9.516 1.00 0.00 O ATOM 535 CB ALA P 33 -10.700 9.399 10.256 1.00 0.00 C ATOM 0 H ALA P 33 -9.845 9.675 8.015 1.00 0.00 H new ATOM 0 HA ALA P 33 -10.276 7.313 9.631 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -11.172 9.121 11.198 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -9.656 9.655 10.435 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -11.217 10.260 9.831 1.00 0.00 H new ATOM 541 N ASP P 34 -12.980 8.656 8.398 1.00 0.00 N ATOM 542 CA ASP P 34 -14.359 8.416 7.974 1.00 0.00 C ATOM 543 C ASP P 34 -14.611 7.158 7.120 1.00 0.00 C ATOM 544 O ASP P 34 -15.494 6.351 7.463 1.00 0.00 O ATOM 545 CB ASP P 34 -14.782 9.685 7.255 1.00 0.00 C ATOM 546 CG ASP P 34 -16.180 9.654 6.806 1.00 0.00 C ATOM 547 OD1 ASP P 34 -16.465 9.205 5.636 1.00 0.00 O ATOM 548 OD2 ASP P 34 -17.024 10.146 7.604 1.00 0.00 O ATOM 0 H ASP P 34 -12.629 9.574 8.125 1.00 0.00 H new ATOM 0 HA ASP P 34 -14.959 8.196 8.857 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -14.639 10.537 7.920 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -14.133 9.841 6.393 1.00 0.00 H new ATOM 553 N LEU P 35 -13.800 6.904 6.124 1.00 0.00 N ATOM 554 CA LEU P 35 -13.849 5.680 5.326 1.00 0.00 C ATOM 555 C LEU P 35 -13.440 4.447 6.106 1.00 0.00 C ATOM 556 O LEU P 35 -13.969 3.343 5.962 1.00 0.00 O ATOM 557 CB LEU P 35 -13.078 5.817 3.960 1.00 0.00 C ATOM 558 CG LEU P 35 -13.818 5.281 2.689 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.364 5.025 2.818 1.00 0.00 C ATOM 560 CD2 LEU P 35 -13.564 6.268 1.532 1.00 0.00 C ATOM 0 H LEU P 35 -13.067 7.549 5.830 1.00 0.00 H new ATOM 0 HA LEU P 35 -14.899 5.534 5.071 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -12.846 6.870 3.802 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -12.127 5.291 4.050 1.00 0.00 H new ATOM 0 HG LEU P 35 -13.400 4.290 2.515 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -15.752 4.656 1.869 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -15.546 4.285 3.597 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -15.867 5.957 3.078 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -14.071 5.914 0.634 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -13.948 7.252 1.802 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -12.493 6.337 1.341 1.00 0.00 H new ATOM 572 N SER P 36 -12.440 4.624 7.034 1.00 0.00 N ATOM 573 CA SER P 36 -11.938 3.499 7.891 1.00 0.00 C ATOM 574 C SER P 36 -13.076 2.959 8.791 1.00 0.00 C ATOM 575 O SER P 36 -13.153 1.793 9.140 1.00 0.00 O ATOM 576 CB SER P 36 -10.540 3.827 8.582 1.00 0.00 C ATOM 577 OG SER P 36 -10.289 3.110 9.740 1.00 0.00 O ATOM 0 H SER P 36 -11.976 5.517 7.203 1.00 0.00 H new ATOM 0 HA SER P 36 -11.668 2.647 7.267 1.00 0.00 H new ATOM 0 HB2 SER P 36 -9.741 3.630 7.867 1.00 0.00 H new ATOM 0 HB3 SER P 36 -10.505 4.891 8.814 1.00 0.00 H new ATOM 0 HG SER P 36 -10.211 2.157 9.524 1.00 0.00 H new ATOM 583 N ALA P 37 -13.851 3.859 9.372 1.00 0.00 N ATOM 584 CA ALA P 37 -15.010 3.481 10.208 1.00 0.00 C ATOM 585 C ALA P 37 -16.102 2.790 9.329 1.00 0.00 C ATOM 586 O ALA P 37 -16.725 1.800 9.802 1.00 0.00 O ATOM 587 CB ALA P 37 -15.694 4.753 11.001 1.00 0.00 C ATOM 0 H ALA P 37 -13.709 4.866 9.288 1.00 0.00 H new ATOM 0 HA ALA P 37 -14.625 2.797 10.964 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -16.538 4.401 11.594 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -14.955 5.212 11.658 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -16.042 5.489 10.276 1.00 0.00 H new ATOM 593 N LYS P 38 -16.369 3.271 8.157 1.00 0.00 N ATOM 594 CA LYS P 38 -17.481 2.806 7.338 1.00 0.00 C ATOM 595 C LYS P 38 -17.225 1.496 6.584 1.00 0.00 C ATOM 596 O LYS P 38 -18.090 0.634 6.540 1.00 0.00 O ATOM 597 CB LYS P 38 -18.035 3.911 6.448 1.00 0.00 C ATOM 598 CG LYS P 38 -18.727 4.906 7.358 1.00 0.00 C ATOM 599 CD LYS P 38 -19.371 5.863 6.369 1.00 0.00 C ATOM 600 CE LYS P 38 -18.449 7.060 6.215 1.00 0.00 C ATOM 601 NZ LYS P 38 -19.054 8.173 5.454 1.00 0.00 N ATOM 0 H LYS P 38 -15.820 4.012 7.720 1.00 0.00 H new ATOM 0 HA LYS P 38 -18.264 2.543 8.049 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -17.234 4.393 5.887 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -18.735 3.504 5.718 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -19.467 4.425 7.998 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -18.021 5.415 8.014 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -19.525 5.373 5.408 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -20.351 6.179 6.726 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -18.163 7.419 7.204 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -17.534 6.743 5.715 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -18.738 9.079 5.854 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -18.760 8.113 4.458 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -20.090 8.111 5.513 1.00 0.00 H new ATOM 615 N LEU P 39 -16.041 1.396 5.976 1.00 0.00 N ATOM 616 CA LEU P 39 -15.589 0.159 5.299 1.00 0.00 C ATOM 617 C LEU P 39 -15.348 -0.917 6.368 1.00 0.00 C ATOM 618 O LEU P 39 -15.471 -2.103 6.137 1.00 0.00 O ATOM 619 CB LEU P 39 -14.230 0.339 4.636 1.00 0.00 C ATOM 620 CG LEU P 39 -14.055 1.109 3.317 1.00 0.00 C ATOM 621 CD1 LEU P 39 -12.555 1.561 3.427 1.00 0.00 C ATOM 622 CD2 LEU P 39 -14.414 0.053 2.394 1.00 0.00 C ATOM 0 H LEU P 39 -15.366 2.160 5.934 1.00 0.00 H new ATOM 0 HA LEU P 39 -16.351 -0.100 4.564 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -13.586 0.824 5.369 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -13.828 -0.660 4.470 1.00 0.00 H new ATOM 0 HG LEU P 39 -14.617 2.002 3.042 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -12.281 2.132 2.540 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -12.426 2.183 4.313 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -11.915 0.682 3.505 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -14.346 0.425 1.372 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -13.732 -0.788 2.520 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -15.434 -0.274 2.594 1.00 0.00 H new ATOM 634 N ALA P 40 -15.041 -0.461 7.604 1.00 0.00 N ATOM 635 CA ALA P 40 -14.457 -1.292 8.631 1.00 0.00 C ATOM 636 C ALA P 40 -13.042 -1.878 8.326 1.00 0.00 C ATOM 637 O ALA P 40 -12.750 -3.100 8.553 1.00 0.00 O ATOM 638 CB ALA P 40 -15.436 -2.272 9.318 1.00 0.00 C ATOM 0 H ALA P 40 -15.200 0.503 7.898 1.00 0.00 H new ATOM 0 HA ALA P 40 -14.236 -0.561 9.409 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -14.902 -2.850 10.072 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -16.240 -1.710 9.793 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -15.857 -2.948 8.573 1.00 0.00 H new ATOM 644 N LEU P 41 -12.141 -1.008 7.786 1.00 0.00 N ATOM 645 CA LEU P 41 -10.744 -1.266 7.310 1.00 0.00 C ATOM 646 C LEU P 41 -9.899 -0.284 7.966 1.00 0.00 C ATOM 647 O LEU P 41 -10.312 0.887 8.126 1.00 0.00 O ATOM 648 CB LEU P 41 -10.515 -1.059 5.839 1.00 0.00 C ATOM 649 CG LEU P 41 -11.155 -2.133 4.960 1.00 0.00 C ATOM 650 CD1 LEU P 41 -10.528 -2.012 3.510 1.00 0.00 C ATOM 651 CD2 LEU P 41 -10.941 -3.510 5.516 1.00 0.00 C ATOM 0 H LEU P 41 -12.391 -0.027 7.661 1.00 0.00 H new ATOM 0 HA LEU P 41 -10.534 -2.312 7.532 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -10.910 -0.085 5.552 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -9.442 -1.037 5.647 1.00 0.00 H new ATOM 0 HG LEU P 41 -12.233 -1.977 4.926 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -10.967 -2.768 2.859 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -10.735 -1.021 3.106 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -9.450 -2.163 3.566 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -11.411 -4.244 4.862 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -9.872 -3.714 5.581 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -11.384 -3.574 6.510 1.00 0.00 H new ATOM 663 N GLY P 42 -8.595 -0.516 8.181 1.00 0.00 N ATOM 664 CA GLY P 42 -7.561 0.490 8.586 1.00 0.00 C ATOM 665 C GLY P 42 -7.481 1.744 7.663 1.00 0.00 C ATOM 666 O GLY P 42 -7.470 1.675 6.424 1.00 0.00 O ATOM 0 H GLY P 42 -8.198 -1.450 8.076 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -7.770 0.817 9.604 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -6.586 0.003 8.602 1.00 0.00 H new ATOM 670 N THR P 43 -6.974 2.794 8.265 1.00 0.00 N ATOM 671 CA THR P 43 -6.697 4.070 7.528 1.00 0.00 C ATOM 672 C THR P 43 -5.596 3.942 6.494 1.00 0.00 C ATOM 673 O THR P 43 -5.610 4.696 5.485 1.00 0.00 O ATOM 674 CB THR P 43 -6.330 5.231 8.394 1.00 0.00 C ATOM 675 OG1 THR P 43 -5.472 4.851 9.426 1.00 0.00 O ATOM 676 CG2 THR P 43 -7.617 5.790 8.967 1.00 0.00 C ATOM 0 H THR P 43 -6.736 2.821 9.256 1.00 0.00 H new ATOM 0 HA THR P 43 -7.659 4.264 7.053 1.00 0.00 H new ATOM 0 HB THR P 43 -5.803 5.979 7.802 1.00 0.00 H new ATOM 0 HG1 THR P 43 -5.250 5.634 9.972 1.00 0.00 H new ATOM 0 HG21 THR P 43 -7.390 6.642 9.607 1.00 0.00 H new ATOM 0 HG22 THR P 43 -8.268 6.110 8.154 1.00 0.00 H new ATOM 0 HG23 THR P 43 -8.119 5.020 9.552 1.00 0.00 H new ATOM 684 N ALA P 44 -4.691 2.977 6.613 1.00 0.00 N ATOM 685 CA ALA P 44 -3.662 2.712 5.595 1.00 0.00 C ATOM 686 C ALA P 44 -4.158 2.066 4.251 1.00 0.00 C ATOM 687 O ALA P 44 -3.665 2.365 3.178 1.00 0.00 O ATOM 688 CB ALA P 44 -2.583 1.828 6.225 1.00 0.00 C ATOM 0 H ALA P 44 -4.644 2.351 7.417 1.00 0.00 H new ATOM 0 HA ALA P 44 -3.287 3.690 5.295 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -1.808 1.618 5.488 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -2.142 2.344 7.078 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -3.029 0.891 6.559 1.00 0.00 H new ATOM 694 N GLN P 45 -5.101 1.145 4.370 1.00 0.00 N ATOM 695 CA GLN P 45 -5.742 0.652 3.218 1.00 0.00 C ATOM 696 C GLN P 45 -6.472 1.756 2.439 1.00 0.00 C ATOM 697 O GLN P 45 -6.347 1.675 1.224 1.00 0.00 O ATOM 698 CB GLN P 45 -6.769 -0.446 3.613 1.00 0.00 C ATOM 699 CG GLN P 45 -6.053 -1.857 3.831 1.00 0.00 C ATOM 700 CD GLN P 45 -5.035 -1.856 4.974 1.00 0.00 C ATOM 701 OE1 GLN P 45 -3.824 -1.998 4.844 1.00 0.00 O ATOM 702 NE2 GLN P 45 -5.440 -1.655 6.168 1.00 0.00 N ATOM 0 H GLN P 45 -5.419 0.744 5.252 1.00 0.00 H new ATOM 0 HA GLN P 45 -4.966 0.238 2.574 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -7.285 -0.152 4.527 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -7.526 -0.536 2.834 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -6.812 -2.613 4.032 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -5.551 -2.147 2.908 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -6.435 -1.528 6.355 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -4.769 -1.622 6.935 1.00 0.00 H new ATOM 711 N VAL P 46 -7.082 2.835 3.038 1.00 0.00 N ATOM 712 CA VAL P 46 -7.810 3.828 2.264 1.00 0.00 C ATOM 713 C VAL P 46 -6.924 4.563 1.355 1.00 0.00 C ATOM 714 O VAL P 46 -7.205 4.489 0.155 1.00 0.00 O ATOM 715 CB VAL P 46 -8.701 4.743 3.094 1.00 0.00 C ATOM 716 CG1 VAL P 46 -9.724 5.530 2.188 1.00 0.00 C ATOM 717 CG2 VAL P 46 -9.536 4.063 4.227 1.00 0.00 C ATOM 0 H VAL P 46 -7.068 3.012 4.043 1.00 0.00 H new ATOM 0 HA VAL P 46 -8.510 3.264 1.648 1.00 0.00 H new ATOM 0 HB VAL P 46 -7.973 5.397 3.575 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -10.344 6.173 2.813 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -9.178 6.140 1.468 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -10.358 4.821 1.655 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -10.128 4.817 4.745 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -10.200 3.316 3.791 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -8.863 3.581 4.936 1.00 0.00 H new ATOM 727 N LYS P 47 -5.772 5.098 1.846 1.00 0.00 N ATOM 728 CA LYS P 47 -4.678 5.623 1.031 1.00 0.00 C ATOM 729 C LYS P 47 -4.336 4.660 -0.093 1.00 0.00 C ATOM 730 O LYS P 47 -4.321 5.075 -1.221 1.00 0.00 O ATOM 731 CB LYS P 47 -3.538 5.876 2.025 1.00 0.00 C ATOM 732 CG LYS P 47 -3.160 7.362 2.288 1.00 0.00 C ATOM 733 CD LYS P 47 -2.631 7.591 3.724 1.00 0.00 C ATOM 734 CE LYS P 47 -2.270 6.413 4.689 1.00 0.00 C ATOM 735 NZ LYS P 47 -1.624 7.037 5.908 1.00 0.00 N ATOM 0 H LYS P 47 -5.590 5.171 2.847 1.00 0.00 H new ATOM 0 HA LYS P 47 -4.924 6.548 0.510 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -3.809 5.420 2.977 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -2.650 5.357 1.664 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -2.401 7.673 1.570 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -4.034 7.991 2.121 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -1.734 8.203 3.631 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -3.378 8.196 4.238 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -3.162 5.852 4.967 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -1.590 5.711 4.206 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -1.364 6.290 6.584 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -0.770 7.556 5.621 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 -2.293 7.693 6.358 1.00 0.00 H new ATOM 749 N ILE P 48 -4.062 3.406 0.214 1.00 0.00 N ATOM 750 CA ILE P 48 -3.535 2.452 -0.737 1.00 0.00 C ATOM 751 C ILE P 48 -4.632 2.231 -1.797 1.00 0.00 C ATOM 752 O ILE P 48 -4.254 1.901 -2.931 1.00 0.00 O ATOM 753 CB ILE P 48 -3.012 1.168 -0.058 1.00 0.00 C ATOM 754 CG1 ILE P 48 -1.797 1.545 0.838 1.00 0.00 C ATOM 755 CG2 ILE P 48 -2.653 0.068 -1.078 1.00 0.00 C ATOM 756 CD1 ILE P 48 -1.509 0.376 1.757 1.00 0.00 C ATOM 0 H ILE P 48 -4.202 3.018 1.147 1.00 0.00 H new ATOM 0 HA ILE P 48 -2.643 2.834 -1.233 1.00 0.00 H new ATOM 0 HB ILE P 48 -3.804 0.744 0.559 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -0.926 1.769 0.223 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -2.016 2.441 1.419 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -2.290 -0.814 -0.550 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -3.539 -0.194 -1.657 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -1.876 0.434 -1.749 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -0.660 0.616 2.396 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -2.384 0.176 2.376 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -1.276 -0.507 1.161 1.00 0.00 H new ATOM 768 N TRP P 49 -5.899 2.285 -1.498 1.00 0.00 N ATOM 769 CA TRP P 49 -6.901 2.239 -2.513 1.00 0.00 C ATOM 770 C TRP P 49 -6.973 3.459 -3.407 1.00 0.00 C ATOM 771 O TRP P 49 -7.003 3.260 -4.608 1.00 0.00 O ATOM 772 CB TRP P 49 -8.267 1.889 -1.891 1.00 0.00 C ATOM 773 CG TRP P 49 -9.400 2.029 -2.910 1.00 0.00 C ATOM 774 CD1 TRP P 49 -9.556 1.184 -3.998 1.00 0.00 C ATOM 775 CD2 TRP P 49 -10.422 3.054 -3.107 1.00 0.00 C ATOM 776 NE1 TRP P 49 -10.648 1.507 -4.705 1.00 0.00 N ATOM 777 CE2 TRP P 49 -11.138 2.720 -4.278 1.00 0.00 C ATOM 778 CE3 TRP P 49 -10.568 4.351 -2.604 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -12.124 3.599 -4.873 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -11.566 5.235 -3.150 1.00 0.00 C ATOM 781 CH2 TRP P 49 -12.390 4.780 -4.153 1.00 0.00 C ATOM 0 H TRP P 49 -6.261 2.362 -0.547 1.00 0.00 H new ATOM 0 HA TRP P 49 -6.600 1.444 -3.195 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -8.243 0.868 -1.510 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -8.459 2.543 -1.040 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -8.886 0.373 -4.243 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -11.055 0.939 -5.448 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -9.929 4.691 -1.802 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -12.620 3.365 -5.803 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -11.666 6.243 -2.776 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -13.274 5.350 -4.398 1.00 0.00 H new ATOM 792 N PHE P 50 -6.971 4.658 -2.874 1.00 0.00 N ATOM 793 CA PHE P 50 -6.994 5.933 -3.701 1.00 0.00 C ATOM 794 C PHE P 50 -5.858 6.051 -4.715 1.00 0.00 C ATOM 795 O PHE P 50 -5.995 6.404 -5.849 1.00 0.00 O ATOM 796 CB PHE P 50 -6.998 7.181 -2.753 1.00 0.00 C ATOM 797 CG PHE P 50 -8.311 7.655 -2.220 1.00 0.00 C ATOM 798 CD1 PHE P 50 -8.725 8.986 -2.516 1.00 0.00 C ATOM 799 CD2 PHE P 50 -9.091 6.870 -1.383 1.00 0.00 C ATOM 800 CE1 PHE P 50 -9.990 9.384 -2.104 1.00 0.00 C ATOM 801 CE2 PHE P 50 -10.288 7.321 -0.825 1.00 0.00 C ATOM 802 CZ PHE P 50 -10.769 8.541 -1.275 1.00 0.00 C ATOM 0 H PHE P 50 -6.954 4.822 -1.867 1.00 0.00 H new ATOM 0 HA PHE P 50 -7.911 5.891 -4.289 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -6.354 6.956 -1.903 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -6.537 8.010 -3.291 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -8.074 9.666 -3.045 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -8.758 5.869 -1.154 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -10.381 10.341 -2.417 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -10.815 6.747 -0.078 1.00 0.00 H new ATOM 0 HZ PHE P 50 -11.761 8.856 -0.986 1.00 0.00 H new ATOM 812 N LYS P 51 -4.701 5.615 -4.235 1.00 0.00 N ATOM 813 CA LYS P 51 -3.419 5.435 -5.027 1.00 0.00 C ATOM 814 C LYS P 51 -3.614 4.417 -6.090 1.00 0.00 C ATOM 815 O LYS P 51 -3.433 4.759 -7.207 1.00 0.00 O ATOM 816 CB LYS P 51 -2.245 4.981 -4.177 1.00 0.00 C ATOM 817 CG LYS P 51 -1.735 6.270 -3.334 1.00 0.00 C ATOM 818 CD LYS P 51 -0.659 5.984 -2.203 1.00 0.00 C ATOM 819 CE LYS P 51 -0.029 4.614 -2.049 1.00 0.00 C ATOM 820 NZ LYS P 51 1.295 4.826 -1.515 1.00 0.00 N ATOM 0 H LYS P 51 -4.590 5.359 -3.254 1.00 0.00 H new ATOM 0 HA LYS P 51 -3.189 6.417 -5.441 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -2.545 4.176 -3.506 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -1.444 4.591 -4.805 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -1.314 6.992 -4.033 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -2.602 6.742 -2.871 1.00 0.00 H new ATOM 0 HD2 LYS P 51 0.155 6.694 -2.351 1.00 0.00 H new ATOM 0 HD3 LYS P 51 -1.127 6.229 -1.249 1.00 0.00 H new ATOM 0 HE2 LYS P 51 -0.621 3.989 -1.381 1.00 0.00 H new ATOM 0 HE3 LYS P 51 0.018 4.099 -3.009 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 1.764 3.908 -1.375 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 1.850 5.400 -2.181 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 1.226 5.322 -0.604 1.00 0.00 H new