USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 329 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HE2:sc= -0.0501 X(o=-0.05,f=-0.077) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.233 X(o=-0.23,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -134:sc= 0.00853 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0513) USER MOD Single : A 32 LYS NZ :NH3+ 167:sc= 1.1 (180deg=0.935) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -3.51! C(o=-3.5!,f=-3.1!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 GLN : amide:sc= -0.048 X(o=-0.048,f=-0.19) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N THR A 12 29.106 42.201 36.434 1.00 0.00 N ATOM 185 CA THR A 12 27.690 42.523 36.709 1.00 0.00 C ATOM 186 C THR A 12 26.792 41.707 35.761 1.00 0.00 C ATOM 187 O THR A 12 27.271 41.277 34.714 1.00 0.00 O ATOM 188 CB THR A 12 27.454 44.039 36.599 1.00 0.00 C ATOM 189 OG1 THR A 12 26.105 44.385 36.819 1.00 0.00 O ATOM 190 CG2 THR A 12 27.842 44.547 35.224 1.00 0.00 C ATOM 0 HA THR A 12 27.431 42.245 37.731 1.00 0.00 H new ATOM 0 HB THR A 12 28.074 44.498 37.369 1.00 0.00 H new ATOM 0 HG1 THR A 12 26.000 45.356 36.742 1.00 0.00 H new ATOM 0 HG21 THR A 12 27.666 45.621 35.170 1.00 0.00 H new ATOM 0 HG22 THR A 12 28.898 44.342 35.045 1.00 0.00 H new ATOM 0 HG23 THR A 12 27.241 44.043 34.467 1.00 0.00 H new ATOM 198 N ASP A 13 25.520 41.445 36.087 1.00 0.00 N ATOM 199 CA ASP A 13 24.644 40.546 35.297 1.00 0.00 C ATOM 200 C ASP A 13 24.485 40.955 33.818 1.00 0.00 C ATOM 201 O ASP A 13 24.463 40.095 32.933 1.00 0.00 O ATOM 202 CB ASP A 13 23.239 40.458 35.917 1.00 0.00 C ATOM 203 CG ASP A 13 23.134 39.692 37.234 1.00 0.00 C ATOM 204 OD1 ASP A 13 24.095 38.972 37.621 1.00 0.00 O ATOM 205 OD2 ASP A 13 22.051 39.766 37.855 1.00 0.00 O1- ATOM 0 H ASP A 13 25.061 41.846 36.905 1.00 0.00 H new ATOM 0 HA ASP A 13 25.149 39.580 35.324 1.00 0.00 H new ATOM 0 HB2 ASP A 13 22.871 41.471 36.079 1.00 0.00 H new ATOM 0 HB3 ASP A 13 22.573 39.989 35.193 1.00 0.00 H new ATOM 210 N ALA A 14 24.421 42.256 33.530 1.00 0.00 N ATOM 211 CA ALA A 14 24.376 42.757 32.156 1.00 0.00 C ATOM 212 C ALA A 14 25.690 42.497 31.386 1.00 0.00 C ATOM 213 O ALA A 14 25.669 42.384 30.160 1.00 0.00 O ATOM 214 CB ALA A 14 24.043 44.258 32.197 1.00 0.00 C ATOM 0 H ALA A 14 24.399 42.989 34.239 1.00 0.00 H new ATOM 0 HA ALA A 14 23.602 42.215 31.612 1.00 0.00 H new ATOM 0 HB1 ALA A 14 24.005 44.650 31.181 1.00 0.00 H new ATOM 0 HB2 ALA A 14 23.076 44.403 32.678 1.00 0.00 H new ATOM 0 HB3 ALA A 14 24.812 44.786 32.761 1.00 0.00 H new ATOM 220 N GLU A 15 26.817 42.364 32.091 1.00 0.00 N ATOM 221 CA GLU A 15 28.122 42.032 31.512 1.00 0.00 C ATOM 222 C GLU A 15 28.309 40.508 31.400 1.00 0.00 C ATOM 223 O GLU A 15 28.770 40.010 30.368 1.00 0.00 O ATOM 224 CB GLU A 15 29.223 42.694 32.361 1.00 0.00 C ATOM 225 CG GLU A 15 30.580 42.793 31.652 1.00 0.00 C ATOM 226 CD GLU A 15 30.708 44.067 30.799 1.00 0.00 C ATOM 227 OE1 GLU A 15 29.715 44.499 30.161 1.00 0.00 O ATOM 228 OE2 GLU A 15 31.801 44.674 30.736 1.00 0.00 O1- ATOM 0 H GLU A 15 26.848 42.487 33.103 1.00 0.00 H new ATOM 0 HA GLU A 15 28.185 42.420 30.495 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.898 43.695 32.643 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.347 42.127 33.284 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.377 42.776 32.396 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.719 41.919 31.016 1.00 0.00 H new ATOM 235 N HIS A 16 27.894 39.746 32.429 1.00 0.00 N ATOM 236 CA HIS A 16 28.004 38.281 32.473 1.00 0.00 C ATOM 237 C HIS A 16 27.284 37.635 31.282 1.00 0.00 C ATOM 238 O HIS A 16 27.831 36.726 30.654 1.00 0.00 O ATOM 239 CB HIS A 16 27.521 37.718 33.832 1.00 0.00 C ATOM 240 CG HIS A 16 26.375 36.727 33.752 1.00 0.00 C ATOM 241 ND1 HIS A 16 25.021 37.063 33.785 1.00 0.00 N ATOM 242 CD2 HIS A 16 26.471 35.390 33.496 1.00 0.00 C ATOM 243 CE1 HIS A 16 24.341 35.941 33.504 1.00 0.00 C ATOM 244 NE2 HIS A 16 25.188 34.917 33.354 1.00 0.00 N ATOM 0 H HIS A 16 27.466 40.141 33.266 1.00 0.00 H new ATOM 0 HA HIS A 16 29.059 38.020 32.385 1.00 0.00 H new ATOM 0 HB2 HIS A 16 28.364 37.235 34.327 1.00 0.00 H new ATOM 0 HB3 HIS A 16 27.215 38.552 34.464 1.00 0.00 H new ATOM 0 HD1 HIS A 16 24.626 37.982 33.984 1.00 0.00 H new ATOM 0 HD2 HIS A 16 27.381 34.814 33.420 1.00 0.00 H new ATOM 0 HE1 HIS A 16 23.267 35.875 33.412 1.00 0.00 H new ATOM 252 N ALA A 17 26.146 38.212 30.895 1.00 0.00 N ATOM 253 CA ALA A 17 25.367 37.819 29.726 1.00 0.00 C ATOM 254 C ALA A 17 26.189 37.750 28.420 1.00 0.00 C ATOM 255 O ALA A 17 25.829 36.977 27.529 1.00 0.00 O ATOM 256 CB ALA A 17 24.219 38.826 29.594 1.00 0.00 C ATOM 0 H ALA A 17 25.730 38.991 31.405 1.00 0.00 H new ATOM 0 HA ALA A 17 25.002 36.803 29.876 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.608 38.570 28.729 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.604 38.797 30.494 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.627 39.828 29.465 1.00 0.00 H new ATOM 262 N LYS A 18 27.281 38.529 28.302 1.00 0.00 N ATOM 263 CA LYS A 18 28.178 38.562 27.139 1.00 0.00 C ATOM 264 C LYS A 18 29.336 37.558 27.238 1.00 0.00 C ATOM 265 O LYS A 18 29.732 36.986 26.225 1.00 0.00 O ATOM 266 CB LYS A 18 28.680 40.007 26.930 1.00 0.00 C ATOM 267 CG LYS A 18 27.568 41.039 26.651 1.00 0.00 C ATOM 268 CD LYS A 18 26.660 40.645 25.473 1.00 0.00 C ATOM 269 CE LYS A 18 25.597 41.713 25.209 1.00 0.00 C ATOM 270 NZ LYS A 18 24.556 41.204 24.286 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.569 39.172 29.039 1.00 0.00 H new ATOM 0 HA LYS A 18 27.609 38.247 26.264 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.232 40.318 27.817 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.384 40.016 26.097 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.959 41.159 27.547 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.023 42.007 26.443 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.264 40.501 24.577 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.176 39.692 25.687 1.00 0.00 H new ATOM 0 HE2 LYS A 18 25.138 42.016 26.150 1.00 0.00 H new ATOM 0 HE3 LYS A 18 26.065 42.600 24.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 23.845 41.945 24.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 24.994 40.937 23.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 24.096 40.371 24.707 1.00 0.00 H new ATOM 284 N PHE A 19 29.836 37.268 28.437 1.00 0.00 N ATOM 285 CA PHE A 19 30.828 36.192 28.646 1.00 0.00 C ATOM 286 C PHE A 19 30.285 34.843 28.180 1.00 0.00 C ATOM 287 O PHE A 19 30.991 34.090 27.509 1.00 0.00 O ATOM 288 CB PHE A 19 31.343 36.179 30.110 1.00 0.00 C ATOM 289 CG PHE A 19 31.012 34.971 30.986 1.00 0.00 C ATOM 290 CD1 PHE A 19 31.446 33.675 30.639 1.00 0.00 C ATOM 291 CD2 PHE A 19 30.294 35.141 32.184 1.00 0.00 C ATOM 292 CE1 PHE A 19 31.040 32.566 31.390 1.00 0.00 C ATOM 293 CE2 PHE A 19 29.949 34.034 32.975 1.00 0.00 C ATOM 294 CZ PHE A 19 30.284 32.742 32.554 1.00 0.00 C ATOM 0 H PHE A 19 29.574 37.762 29.290 1.00 0.00 H new ATOM 0 HA PHE A 19 31.699 36.397 28.023 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.428 36.281 30.081 1.00 0.00 H new ATOM 0 HB3 PHE A 19 30.952 37.067 30.607 1.00 0.00 H new ATOM 0 HD1 PHE A 19 32.096 33.537 29.788 1.00 0.00 H new ATOM 0 HD2 PHE A 19 30.005 36.133 32.498 1.00 0.00 H new ATOM 0 HE1 PHE A 19 31.311 31.571 31.070 1.00 0.00 H new ATOM 0 HE2 PHE A 19 29.425 34.179 33.908 1.00 0.00 H new ATOM 0 HZ PHE A 19 29.960 31.884 33.125 1.00 0.00 H new ATOM 304 N VAL A 20 29.005 34.610 28.460 1.00 0.00 N ATOM 305 CA VAL A 20 28.280 33.377 28.103 1.00 0.00 C ATOM 306 C VAL A 20 28.193 33.164 26.581 1.00 0.00 C ATOM 307 O VAL A 20 28.034 32.032 26.124 1.00 0.00 O ATOM 308 CB VAL A 20 26.901 33.390 28.804 1.00 0.00 C ATOM 309 CG1 VAL A 20 25.951 32.269 28.391 1.00 0.00 C ATOM 310 CG2 VAL A 20 27.077 33.291 30.327 1.00 0.00 C ATOM 0 H VAL A 20 28.422 35.286 28.954 1.00 0.00 H new ATOM 0 HA VAL A 20 28.838 32.512 28.462 1.00 0.00 H new ATOM 0 HB VAL A 20 26.453 34.333 28.491 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.013 32.367 28.938 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.755 32.334 27.321 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.405 31.305 28.619 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.099 33.301 30.808 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.593 32.363 30.574 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.664 34.138 30.681 1.00 0.00 H new ATOM 320 N GLU A 21 28.380 34.214 25.776 1.00 0.00 N ATOM 321 CA GLU A 21 28.335 34.137 24.311 1.00 0.00 C ATOM 322 C GLU A 21 29.660 33.741 23.692 1.00 0.00 C ATOM 323 O GLU A 21 29.670 32.859 22.843 1.00 0.00 O ATOM 324 CB GLU A 21 27.939 35.481 23.688 1.00 0.00 C ATOM 325 CG GLU A 21 26.790 36.189 24.389 1.00 0.00 C ATOM 326 CD GLU A 21 25.422 35.527 24.179 1.00 0.00 C ATOM 327 OE1 GLU A 21 25.316 34.383 23.671 1.00 0.00 O ATOM 328 OE2 GLU A 21 24.390 36.180 24.461 1.00 0.00 O1- ATOM 0 H GLU A 21 28.569 35.153 26.127 1.00 0.00 H new ATOM 0 HA GLU A 21 27.591 33.369 24.100 1.00 0.00 H new ATOM 0 HB2 GLU A 21 28.809 36.138 23.690 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.666 35.317 22.646 1.00 0.00 H new ATOM 0 HG2 GLU A 21 27.001 36.230 25.458 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.741 37.218 24.034 1.00 0.00 H new ATOM 335 N GLY A 22 30.783 34.310 24.145 1.00 0.00 N ATOM 336 CA GLY A 22 32.098 33.928 23.636 1.00 0.00 C ATOM 337 C GLY A 22 32.410 32.435 23.810 1.00 0.00 C ATOM 338 O GLY A 22 33.190 31.889 23.030 1.00 0.00 O ATOM 0 H GLY A 22 30.804 35.035 24.862 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.158 34.183 22.578 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.862 34.513 24.148 1.00 0.00 H new ATOM 342 N LEU A 23 31.690 31.743 24.702 1.00 0.00 N ATOM 343 CA LEU A 23 31.745 30.278 24.836 1.00 0.00 C ATOM 344 C LEU A 23 31.271 29.580 23.549 1.00 0.00 C ATOM 345 O LEU A 23 31.863 28.594 23.121 1.00 0.00 O ATOM 346 CB LEU A 23 30.902 29.808 26.044 1.00 0.00 C ATOM 347 CG LEU A 23 30.910 30.679 27.312 1.00 0.00 C ATOM 348 CD1 LEU A 23 30.122 30.014 28.438 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.322 30.900 27.824 1.00 0.00 C ATOM 0 H LEU A 23 31.047 32.186 25.358 1.00 0.00 H new ATOM 0 HA LEU A 23 32.785 30.000 25.007 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.868 29.710 25.712 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.243 28.811 26.322 1.00 0.00 H new ATOM 0 HG LEU A 23 30.456 31.630 27.034 1.00 0.00 H new ATOM 0 HD11 LEU A 23 30.144 30.651 29.322 1.00 0.00 H new ATOM 0 HD12 LEU A 23 29.089 29.867 28.122 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.570 29.049 28.675 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.291 31.519 28.720 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.777 29.939 28.062 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.913 31.401 27.057 1.00 0.00 H new ATOM 361 N ALA A 24 30.262 30.132 22.875 1.00 0.00 N ATOM 362 CA ALA A 24 29.748 29.649 21.599 1.00 0.00 C ATOM 363 C ALA A 24 30.654 30.001 20.401 1.00 0.00 C ATOM 364 O ALA A 24 30.713 29.226 19.443 1.00 0.00 O ATOM 365 CB ALA A 24 28.342 30.238 21.423 1.00 0.00 C ATOM 0 H ALA A 24 29.765 30.955 23.216 1.00 0.00 H new ATOM 0 HA ALA A 24 29.721 28.559 21.618 1.00 0.00 H new ATOM 0 HB1 ALA A 24 27.921 29.899 20.476 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.704 29.908 22.243 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.401 31.326 21.425 1.00 0.00 H new ATOM 371 N LEU A 25 31.315 31.168 20.425 1.00 0.00 N ATOM 372 CA LEU A 25 32.071 31.733 19.291 1.00 0.00 C ATOM 373 C LEU A 25 33.491 31.162 19.212 1.00 0.00 C ATOM 374 O LEU A 25 33.931 30.658 18.174 1.00 0.00 O ATOM 375 CB LEU A 25 32.145 33.278 19.390 1.00 0.00 C ATOM 376 CG LEU A 25 30.845 33.990 19.787 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.047 35.500 19.894 1.00 0.00 C ATOM 378 CD2 LEU A 25 29.710 33.705 18.814 1.00 0.00 C ATOM 0 H LEU A 25 31.341 31.762 21.254 1.00 0.00 H new ATOM 0 HA LEU A 25 31.535 31.453 18.384 1.00 0.00 H new ATOM 0 HB2 LEU A 25 32.915 33.539 20.116 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.470 33.669 18.426 1.00 0.00 H new ATOM 0 HG LEU A 25 30.569 33.592 20.764 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.107 35.974 20.177 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.803 35.713 20.650 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.376 35.892 18.932 1.00 0.00 H new ATOM 0 HD21 LEU A 25 28.812 34.231 19.138 1.00 0.00 H new ATOM 0 HD22 LEU A 25 29.991 34.046 17.818 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.513 32.633 18.788 1.00 0.00 H new ATOM 390 N PHE A 26 34.210 31.293 20.327 1.00 0.00 N ATOM 391 CA PHE A 26 35.627 30.953 20.467 1.00 0.00 C ATOM 392 C PHE A 26 35.860 29.507 20.918 1.00 0.00 C ATOM 393 O PHE A 26 36.918 28.939 20.643 1.00 0.00 O ATOM 394 CB PHE A 26 36.243 31.897 21.505 1.00 0.00 C ATOM 395 CG PHE A 26 35.864 33.361 21.365 1.00 0.00 C ATOM 396 CD1 PHE A 26 36.035 34.053 20.149 1.00 0.00 C ATOM 397 CD2 PHE A 26 35.317 34.025 22.474 1.00 0.00 C ATOM 398 CE1 PHE A 26 35.671 35.411 20.060 1.00 0.00 C ATOM 399 CE2 PHE A 26 34.923 35.369 22.376 1.00 0.00 C ATOM 400 CZ PHE A 26 35.114 36.065 21.174 1.00 0.00 C ATOM 0 H PHE A 26 33.806 31.653 21.192 1.00 0.00 H new ATOM 0 HA PHE A 26 36.090 31.060 19.486 1.00 0.00 H new ATOM 0 HB2 PHE A 26 35.950 31.557 22.498 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.328 31.814 21.447 1.00 0.00 H new ATOM 0 HD1 PHE A 26 36.444 33.544 19.289 1.00 0.00 H new ATOM 0 HD2 PHE A 26 35.198 33.498 23.409 1.00 0.00 H new ATOM 0 HE1 PHE A 26 35.820 35.950 19.136 1.00 0.00 H new ATOM 0 HE2 PHE A 26 34.474 35.865 23.224 1.00 0.00 H new ATOM 0 HZ PHE A 26 34.833 37.105 21.103 1.00 0.00 H new ATOM 410 N HIS A 27 34.876 28.952 21.633 1.00 0.00 N ATOM 411 CA HIS A 27 34.914 27.665 22.339 1.00 0.00 C ATOM 412 C HIS A 27 36.125 27.479 23.273 1.00 0.00 C ATOM 413 O HIS A 27 37.210 27.087 22.840 1.00 0.00 O ATOM 414 CB HIS A 27 34.737 26.491 21.365 1.00 0.00 C ATOM 415 CG HIS A 27 34.513 25.220 22.140 1.00 0.00 C ATOM 416 ND1 HIS A 27 33.309 24.874 22.759 1.00 0.00 N ATOM 417 CD2 HIS A 27 35.500 24.392 22.584 1.00 0.00 C ATOM 418 CE1 HIS A 27 33.612 23.857 23.587 1.00 0.00 C ATOM 419 NE2 HIS A 27 34.919 23.548 23.499 1.00 0.00 N ATOM 0 H HIS A 27 33.975 29.418 21.742 1.00 0.00 H new ATOM 0 HA HIS A 27 34.058 27.677 23.014 1.00 0.00 H new ATOM 0 HB2 HIS A 27 33.892 26.679 20.703 1.00 0.00 H new ATOM 0 HB3 HIS A 27 35.620 26.393 20.734 1.00 0.00 H new ATOM 0 HD2 HIS A 27 36.535 24.398 22.277 1.00 0.00 H new ATOM 0 HE1 HIS A 27 32.904 23.358 24.233 1.00 0.00 H new ATOM 0 HE2 HIS A 27 35.396 22.813 24.022 1.00 0.00 H new ATOM 427 N LYS A 28 35.910 27.716 24.574 1.00 0.00 N ATOM 428 CA LYS A 28 36.829 27.374 25.677 1.00 0.00 C ATOM 429 C LYS A 28 38.210 28.012 25.498 1.00 0.00 C ATOM 430 O LYS A 28 39.235 27.338 25.406 1.00 0.00 O ATOM 431 CB LYS A 28 36.815 25.838 25.849 1.00 0.00 C ATOM 432 CG LYS A 28 37.065 25.328 27.275 1.00 0.00 C ATOM 433 CD LYS A 28 38.498 25.509 27.789 1.00 0.00 C ATOM 434 CE LYS A 28 38.787 24.608 28.996 1.00 0.00 C ATOM 435 NZ LYS A 28 38.208 25.126 30.257 1.00 0.00 N1+ ATOM 0 H LYS A 28 35.058 28.169 24.904 1.00 0.00 H new ATOM 0 HA LYS A 28 36.491 27.806 26.619 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.849 25.461 25.512 1.00 0.00 H new ATOM 0 HB3 LYS A 28 37.571 25.410 25.191 1.00 0.00 H new ATOM 0 HG2 LYS A 28 36.385 25.843 27.953 1.00 0.00 H new ATOM 0 HG3 LYS A 28 36.813 24.268 27.315 1.00 0.00 H new ATOM 0 HD2 LYS A 28 39.203 25.282 26.989 1.00 0.00 H new ATOM 0 HD3 LYS A 28 38.656 26.551 28.067 1.00 0.00 H new ATOM 0 HE2 LYS A 28 38.389 23.612 28.802 1.00 0.00 H new ATOM 0 HE3 LYS A 28 39.865 24.503 29.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 38.919 25.070 31.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 37.919 26.116 30.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 37.379 24.555 30.518 1.00 0.00 H new ATOM 449 N ASP A 29 38.210 29.338 25.372 1.00 0.00 N ATOM 450 CA ASP A 29 39.390 30.135 25.043 1.00 0.00 C ATOM 451 C ASP A 29 39.256 31.559 25.611 1.00 0.00 C ATOM 452 O ASP A 29 38.814 32.495 24.935 1.00 0.00 O ATOM 453 CB ASP A 29 39.584 30.130 23.518 1.00 0.00 C ATOM 454 CG ASP A 29 40.937 30.688 23.066 1.00 0.00 C ATOM 455 OD1 ASP A 29 41.108 30.883 21.835 1.00 0.00 O ATOM 456 OD2 ASP A 29 41.842 30.900 23.908 1.00 0.00 O1- ATOM 0 H ASP A 29 37.369 29.901 25.499 1.00 0.00 H new ATOM 0 HA ASP A 29 40.277 29.700 25.503 1.00 0.00 H new ATOM 0 HB2 ASP A 29 39.482 29.109 23.151 1.00 0.00 H new ATOM 0 HB3 ASP A 29 38.788 30.715 23.058 1.00 0.00 H new ATOM 461 N TRP A 30 39.565 31.728 26.898 1.00 0.00 N ATOM 462 CA TRP A 30 39.297 32.983 27.612 1.00 0.00 C ATOM 463 C TRP A 30 40.072 34.171 27.015 1.00 0.00 C ATOM 464 O TRP A 30 39.581 35.301 27.028 1.00 0.00 O ATOM 465 CB TRP A 30 39.581 32.833 29.115 1.00 0.00 C ATOM 466 CG TRP A 30 39.195 31.538 29.769 1.00 0.00 C ATOM 467 CD1 TRP A 30 39.906 30.891 30.721 1.00 0.00 C ATOM 468 CD2 TRP A 30 37.987 30.738 29.581 1.00 0.00 C ATOM 469 NE1 TRP A 30 39.202 29.782 31.154 1.00 0.00 N ATOM 470 CE2 TRP A 30 38.029 29.617 30.460 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.874 30.832 28.726 1.00 0.00 C ATOM 472 CZ2 TRP A 30 37.021 28.642 30.490 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.840 29.888 28.758 1.00 0.00 C ATOM 474 CH2 TRP A 30 35.921 28.781 29.623 1.00 0.00 C ATOM 0 H TRP A 30 40.004 31.008 27.472 1.00 0.00 H new ATOM 0 HA TRP A 30 38.237 33.202 27.486 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.649 32.983 29.272 1.00 0.00 H new ATOM 0 HB3 TRP A 30 39.066 33.640 29.637 1.00 0.00 H new ATOM 0 HD1 TRP A 30 40.876 31.194 31.087 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.517 29.161 31.900 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.815 31.653 28.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 37.088 27.801 31.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.979 30.010 28.118 1.00 0.00 H new ATOM 0 HH2 TRP A 30 35.138 28.037 29.622 1.00 0.00 H new ATOM 485 N LYS A 31 41.217 33.881 26.377 1.00 0.00 N ATOM 486 CA LYS A 31 42.079 34.770 25.568 1.00 0.00 C ATOM 487 C LYS A 31 41.404 35.378 24.322 1.00 0.00 C ATOM 488 O LYS A 31 42.065 36.063 23.543 1.00 0.00 O ATOM 489 CB LYS A 31 43.323 33.991 25.091 1.00 0.00 C ATOM 490 CG LYS A 31 44.085 33.162 26.133 1.00 0.00 C ATOM 491 CD LYS A 31 44.835 33.975 27.193 1.00 0.00 C ATOM 492 CE LYS A 31 45.715 33.056 28.057 1.00 0.00 C ATOM 493 NZ LYS A 31 46.921 32.569 27.336 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.601 32.937 26.415 1.00 0.00 H new ATOM 0 HA LYS A 31 42.329 35.598 26.232 1.00 0.00 H new ATOM 0 HB2 LYS A 31 43.012 33.320 24.290 1.00 0.00 H new ATOM 0 HB3 LYS A 31 44.021 34.706 24.655 1.00 0.00 H new ATOM 0 HG2 LYS A 31 43.378 32.503 26.637 1.00 0.00 H new ATOM 0 HG3 LYS A 31 44.801 32.525 25.614 1.00 0.00 H new ATOM 0 HD2 LYS A 31 45.454 34.730 26.709 1.00 0.00 H new ATOM 0 HD3 LYS A 31 44.122 34.504 27.825 1.00 0.00 H new ATOM 0 HE2 LYS A 31 46.025 33.595 28.952 1.00 0.00 H new ATOM 0 HE3 LYS A 31 45.125 32.201 28.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 47.544 32.068 28.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 46.633 31.920 26.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 47.431 33.378 26.926 1.00 0.00 H new ATOM 507 N LYS A 32 40.113 35.127 24.100 1.00 0.00 N ATOM 508 CA LYS A 32 39.280 35.808 23.089 1.00 0.00 C ATOM 509 C LYS A 32 38.090 36.515 23.728 1.00 0.00 C ATOM 510 O LYS A 32 37.723 37.604 23.303 1.00 0.00 O ATOM 511 CB LYS A 32 38.795 34.788 22.051 1.00 0.00 C ATOM 512 CG LYS A 32 39.897 34.232 21.136 1.00 0.00 C ATOM 513 CD LYS A 32 40.442 35.243 20.110 1.00 0.00 C ATOM 514 CE LYS A 32 39.391 35.627 19.057 1.00 0.00 C ATOM 515 NZ LYS A 32 39.883 36.706 18.171 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.597 34.425 24.630 1.00 0.00 H new ATOM 0 HA LYS A 32 39.890 36.567 22.599 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.320 33.957 22.572 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.029 35.255 21.432 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.722 33.880 21.755 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.506 33.366 20.602 1.00 0.00 H new ATOM 0 HD2 LYS A 32 40.777 36.140 20.630 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.314 34.818 19.612 1.00 0.00 H new ATOM 0 HE2 LYS A 32 39.136 34.752 18.460 1.00 0.00 H new ATOM 0 HE3 LYS A 32 38.477 35.951 19.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 39.255 36.792 17.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 39.894 37.606 18.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 40.846 36.480 17.851 1.00 0.00 H new ATOM 529 N ILE A 33 37.541 35.966 24.813 1.00 0.00 N ATOM 530 CA ILE A 33 36.373 36.528 25.516 1.00 0.00 C ATOM 531 C ILE A 33 36.590 37.980 25.961 1.00 0.00 C ATOM 532 O ILE A 33 35.674 38.797 25.838 1.00 0.00 O ATOM 533 CB ILE A 33 35.943 35.616 26.684 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.511 34.243 26.136 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.802 36.278 27.471 1.00 0.00 C ATOM 536 CD1 ILE A 33 34.903 33.304 27.178 1.00 0.00 C ATOM 0 H ILE A 33 37.895 35.109 25.238 1.00 0.00 H new ATOM 0 HA ILE A 33 35.551 36.560 24.800 1.00 0.00 H new ATOM 0 HB ILE A 33 36.784 35.469 27.362 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.785 34.397 25.338 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.378 33.756 25.689 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.503 35.629 28.294 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.141 37.235 27.868 1.00 0.00 H new ATOM 0 HG23 ILE A 33 33.951 36.441 26.810 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.629 32.362 26.703 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.632 33.114 27.966 1.00 0.00 H new ATOM 0 HD13 ILE A 33 34.015 33.765 27.609 1.00 0.00 H new ATOM 548 N LYS A 34 37.812 38.328 26.384 1.00 0.00 N ATOM 549 CA LYS A 34 38.202 39.715 26.698 1.00 0.00 C ATOM 550 C LYS A 34 37.834 40.729 25.611 1.00 0.00 C ATOM 551 O LYS A 34 37.421 41.834 25.945 1.00 0.00 O ATOM 552 CB LYS A 34 39.697 39.784 27.070 1.00 0.00 C ATOM 553 CG LYS A 34 40.709 38.894 26.317 1.00 0.00 C ATOM 554 CD LYS A 34 40.772 39.137 24.808 1.00 0.00 C ATOM 555 CE LYS A 34 42.177 38.907 24.238 1.00 0.00 C ATOM 556 NZ LYS A 34 43.024 40.114 24.362 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.565 37.653 26.520 1.00 0.00 H new ATOM 0 HA LYS A 34 37.611 40.012 27.564 1.00 0.00 H new ATOM 0 HB2 LYS A 34 40.017 40.819 26.947 1.00 0.00 H new ATOM 0 HB3 LYS A 34 39.781 39.549 28.131 1.00 0.00 H new ATOM 0 HG2 LYS A 34 41.701 39.057 26.740 1.00 0.00 H new ATOM 0 HG3 LYS A 34 40.455 37.849 26.493 1.00 0.00 H new ATOM 0 HD2 LYS A 34 40.066 38.475 24.306 1.00 0.00 H new ATOM 0 HD3 LYS A 34 40.458 40.159 24.594 1.00 0.00 H new ATOM 0 HE2 LYS A 34 42.650 38.076 24.761 1.00 0.00 H new ATOM 0 HE3 LYS A 34 42.102 38.622 23.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 43.966 39.919 23.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 42.585 40.901 23.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.117 40.371 25.365 1.00 0.00 H new ATOM 570 N GLU A 35 37.903 40.344 24.336 1.00 0.00 N ATOM 571 CA GLU A 35 37.615 41.242 23.206 1.00 0.00 C ATOM 572 C GLU A 35 36.112 41.385 22.911 1.00 0.00 C ATOM 573 O GLU A 35 35.695 42.377 22.312 1.00 0.00 O ATOM 574 CB GLU A 35 38.436 40.834 21.963 1.00 0.00 C ATOM 575 CG GLU A 35 37.700 40.001 20.901 1.00 0.00 C ATOM 576 CD GLU A 35 38.682 39.495 19.838 1.00 0.00 C ATOM 577 OE1 GLU A 35 39.534 38.630 20.144 1.00 0.00 O ATOM 578 OE2 GLU A 35 38.659 39.990 18.683 1.00 0.00 O1- ATOM 0 H GLU A 35 38.161 39.399 24.052 1.00 0.00 H new ATOM 0 HA GLU A 35 37.935 42.242 23.499 1.00 0.00 H new ATOM 0 HB2 GLU A 35 38.809 41.741 21.487 1.00 0.00 H new ATOM 0 HB3 GLU A 35 39.306 40.269 22.298 1.00 0.00 H new ATOM 0 HG2 GLU A 35 37.201 39.156 21.375 1.00 0.00 H new ATOM 0 HG3 GLU A 35 36.925 40.605 20.430 1.00 0.00 H new ATOM 585 N TYR A 36 35.285 40.426 23.342 1.00 0.00 N ATOM 586 CA TYR A 36 33.833 40.442 23.116 1.00 0.00 C ATOM 587 C TYR A 36 33.106 41.348 24.116 1.00 0.00 C ATOM 588 O TYR A 36 32.164 42.070 23.782 1.00 0.00 O ATOM 589 CB TYR A 36 33.335 39.001 23.219 1.00 0.00 C ATOM 590 CG TYR A 36 31.873 38.848 22.885 1.00 0.00 C ATOM 591 CD1 TYR A 36 30.918 38.794 23.917 1.00 0.00 C ATOM 592 CD2 TYR A 36 31.469 38.775 21.540 1.00 0.00 C ATOM 593 CE1 TYR A 36 29.558 38.655 23.601 1.00 0.00 C ATOM 594 CE2 TYR A 36 30.105 38.640 21.222 1.00 0.00 C ATOM 595 CZ TYR A 36 29.144 38.580 22.251 1.00 0.00 C ATOM 596 OH TYR A 36 27.831 38.414 21.942 1.00 0.00 O ATOM 0 H TYR A 36 35.606 39.609 23.862 1.00 0.00 H new ATOM 0 HA TYR A 36 33.621 40.852 22.129 1.00 0.00 H new ATOM 0 HB2 TYR A 36 33.921 38.373 22.548 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.509 38.636 24.231 1.00 0.00 H new ATOM 0 HD1 TYR A 36 31.231 38.859 24.949 1.00 0.00 H new ATOM 0 HD2 TYR A 36 32.205 38.823 20.751 1.00 0.00 H new ATOM 0 HE1 TYR A 36 28.824 38.605 24.392 1.00 0.00 H new ATOM 0 HE2 TYR A 36 29.795 38.582 20.189 1.00 0.00 H new ATOM 0 HH TYR A 36 27.725 38.385 20.968 1.00 0.00 H new ATOM 606 N ILE A 37 33.577 41.309 25.361 1.00 0.00 N ATOM 607 CA ILE A 37 33.188 42.229 26.441 1.00 0.00 C ATOM 608 C ILE A 37 33.843 43.622 26.330 1.00 0.00 C ATOM 609 O ILE A 37 33.203 44.611 26.699 1.00 0.00 O ATOM 610 CB ILE A 37 33.470 41.559 27.808 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.432 40.440 28.063 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.406 42.544 28.979 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.003 39.075 27.723 1.00 0.00 C ATOM 0 H ILE A 37 34.262 40.616 25.661 1.00 0.00 H new ATOM 0 HA ILE A 37 32.119 42.420 26.347 1.00 0.00 H new ATOM 0 HB ILE A 37 34.483 41.160 27.755 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.123 40.458 29.108 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.540 40.624 27.464 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.612 42.016 29.910 1.00 0.00 H new ATOM 0 HG22 ILE A 37 34.148 43.329 28.835 1.00 0.00 H new ATOM 0 HG23 ILE A 37 32.412 42.989 29.026 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.251 38.309 27.912 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.288 39.052 26.671 1.00 0.00 H new ATOM 0 HD13 ILE A 37 33.880 38.883 28.341 1.00 0.00 H new ATOM 625 N GLY A 38 35.091 43.721 25.854 1.00 0.00 N ATOM 626 CA GLY A 38 35.800 44.998 25.716 1.00 0.00 C ATOM 627 C GLY A 38 37.305 44.853 25.482 1.00 0.00 C ATOM 628 O GLY A 38 37.742 44.524 24.380 1.00 0.00 O ATOM 0 H GLY A 38 35.638 42.915 25.553 1.00 0.00 H new ATOM 0 HA2 GLY A 38 35.366 45.555 24.886 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.638 45.591 26.616 1.00 0.00 H new ATOM 682 N VAL A 42 42.188 38.669 31.134 1.00 0.00 N ATOM 683 CA VAL A 42 41.371 37.454 31.291 1.00 0.00 C ATOM 684 C VAL A 42 41.228 36.953 32.742 1.00 0.00 C ATOM 685 O VAL A 42 40.478 36.015 32.981 1.00 0.00 O ATOM 686 CB VAL A 42 41.771 36.348 30.309 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.864 36.866 28.886 1.00 0.00 C ATOM 688 CG2 VAL A 42 43.059 35.623 30.687 1.00 0.00 C ATOM 0 HA VAL A 42 40.361 37.764 31.021 1.00 0.00 H new ATOM 0 HB VAL A 42 40.967 35.614 30.370 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.150 36.052 28.220 1.00 0.00 H new ATOM 0 HG12 VAL A 42 40.896 37.263 28.579 1.00 0.00 H new ATOM 0 HG13 VAL A 42 42.613 37.656 28.835 1.00 0.00 H new ATOM 0 HG21 VAL A 42 43.276 34.855 29.944 1.00 0.00 H new ATOM 0 HG22 VAL A 42 43.882 36.337 30.721 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.941 35.158 31.666 1.00 0.00 H new ATOM 698 N VAL A 43 41.880 37.576 33.731 1.00 0.00 N ATOM 699 CA VAL A 43 41.948 37.099 35.138 1.00 0.00 C ATOM 700 C VAL A 43 40.573 36.883 35.804 1.00 0.00 C ATOM 701 O VAL A 43 40.287 35.798 36.313 1.00 0.00 O ATOM 702 CB VAL A 43 42.809 38.053 36.000 1.00 0.00 C ATOM 703 CG1 VAL A 43 42.931 37.575 37.454 1.00 0.00 C ATOM 704 CG2 VAL A 43 44.228 38.192 35.434 1.00 0.00 C ATOM 0 H VAL A 43 42.390 38.447 33.583 1.00 0.00 H new ATOM 0 HA VAL A 43 42.417 36.116 35.085 1.00 0.00 H new ATOM 0 HB VAL A 43 42.295 39.014 35.976 1.00 0.00 H new ATOM 0 HG11 VAL A 43 43.544 38.278 38.018 1.00 0.00 H new ATOM 0 HG12 VAL A 43 41.939 37.518 37.903 1.00 0.00 H new ATOM 0 HG13 VAL A 43 43.396 36.589 37.475 1.00 0.00 H new ATOM 0 HG21 VAL A 43 44.806 38.869 36.063 1.00 0.00 H new ATOM 0 HG22 VAL A 43 44.709 37.214 35.415 1.00 0.00 H new ATOM 0 HG23 VAL A 43 44.178 38.592 34.421 1.00 0.00 H new ATOM 714 N GLN A 44 39.695 37.890 35.771 1.00 0.00 N ATOM 715 CA GLN A 44 38.308 37.818 36.284 1.00 0.00 C ATOM 716 C GLN A 44 37.439 36.943 35.373 1.00 0.00 C ATOM 717 O GLN A 44 36.551 36.235 35.844 1.00 0.00 O ATOM 718 CB GLN A 44 37.648 39.208 36.449 1.00 0.00 C ATOM 719 CG GLN A 44 38.575 40.435 36.557 1.00 0.00 C ATOM 720 CD GLN A 44 39.372 40.733 35.291 1.00 0.00 C ATOM 721 OE1 GLN A 44 40.512 41.176 35.337 1.00 0.00 O ATOM 722 NE2 GLN A 44 38.901 40.351 34.126 1.00 0.00 N ATOM 0 H GLN A 44 39.927 38.803 35.379 1.00 0.00 H new ATOM 0 HA GLN A 44 38.375 37.371 37.276 1.00 0.00 H new ATOM 0 HB2 GLN A 44 36.982 39.365 35.601 1.00 0.00 H new ATOM 0 HB3 GLN A 44 37.025 39.179 37.343 1.00 0.00 H new ATOM 0 HG2 GLN A 44 37.974 41.309 36.808 1.00 0.00 H new ATOM 0 HG3 GLN A 44 39.270 40.279 37.382 1.00 0.00 H new ATOM 0 HE21 GLN A 44 37.954 39.978 34.056 1.00 0.00 H new ATOM 0 HE22 GLN A 44 39.482 40.428 33.291 1.00 0.00 H new ATOM 731 N ILE A 45 37.705 36.967 34.063 1.00 0.00 N ATOM 732 CA ILE A 45 37.029 36.117 33.068 1.00 0.00 C ATOM 733 C ILE A 45 37.255 34.631 33.381 1.00 0.00 C ATOM 734 O ILE A 45 36.316 33.847 33.314 1.00 0.00 O ATOM 735 CB ILE A 45 37.477 36.462 31.622 1.00 0.00 C ATOM 736 CG1 ILE A 45 37.386 37.984 31.346 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.675 35.652 30.586 1.00 0.00 C ATOM 738 CD1 ILE A 45 37.723 38.412 29.915 1.00 0.00 C ATOM 0 H ILE A 45 38.406 37.585 33.654 1.00 0.00 H new ATOM 0 HA ILE A 45 35.960 36.319 33.130 1.00 0.00 H new ATOM 0 HB ILE A 45 38.525 36.179 31.525 1.00 0.00 H new ATOM 0 HG12 ILE A 45 36.375 38.319 31.579 1.00 0.00 H new ATOM 0 HG13 ILE A 45 38.059 38.501 32.030 1.00 0.00 H new ATOM 0 HG21 ILE A 45 37.009 35.913 29.582 1.00 0.00 H new ATOM 0 HG22 ILE A 45 36.833 34.587 30.755 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.614 35.882 30.687 1.00 0.00 H new ATOM 0 HD11 ILE A 45 37.629 39.494 29.827 1.00 0.00 H new ATOM 0 HD12 ILE A 45 38.745 38.116 29.678 1.00 0.00 H new ATOM 0 HD13 ILE A 45 37.035 37.931 29.220 1.00 0.00 H new ATOM 750 N ARG A 46 38.472 34.251 33.784 1.00 0.00 N ATOM 751 CA ARG A 46 38.897 32.852 34.026 1.00 0.00 C ATOM 752 C ARG A 46 38.119 32.181 35.165 1.00 0.00 C ATOM 753 O ARG A 46 37.738 31.015 35.063 1.00 0.00 O ATOM 754 CB ARG A 46 40.415 32.866 34.288 1.00 0.00 C ATOM 755 CG ARG A 46 41.106 31.498 34.140 1.00 0.00 C ATOM 756 CD ARG A 46 42.519 31.626 33.544 1.00 0.00 C ATOM 757 NE ARG A 46 43.448 32.378 34.410 1.00 0.00 N ATOM 758 CZ ARG A 46 44.500 33.088 34.041 1.00 0.00 C ATOM 759 NH1 ARG A 46 44.869 33.228 32.798 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 45.196 33.683 34.964 1.00 0.00 N ATOM 0 H ARG A 46 39.218 34.924 33.959 1.00 0.00 H new ATOM 0 HA ARG A 46 38.673 32.247 33.147 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.882 33.570 33.600 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.593 33.240 35.296 1.00 0.00 H new ATOM 0 HG2 ARG A 46 41.167 31.015 35.115 1.00 0.00 H new ATOM 0 HG3 ARG A 46 40.501 30.853 33.502 1.00 0.00 H new ATOM 0 HD2 ARG A 46 42.923 30.629 33.367 1.00 0.00 H new ATOM 0 HD3 ARG A 46 42.454 32.121 32.575 1.00 0.00 H new ATOM 0 HE ARG A 46 43.255 32.346 35.411 1.00 0.00 H new ATOM 0 HH11 ARG A 46 44.336 32.777 32.054 1.00 0.00 H new ATOM 0 HH12 ARG A 46 45.690 33.788 32.570 1.00 0.00 H new ATOM 0 HH21 ARG A 46 44.925 33.595 35.943 1.00 0.00 H new ATOM 0 HH22 ARG A 46 46.013 34.238 34.709 1.00 0.00 H new ATOM 774 N SER A 47 37.848 32.972 36.202 1.00 0.00 N ATOM 775 CA SER A 47 37.044 32.657 37.391 1.00 0.00 C ATOM 776 C SER A 47 35.542 32.646 37.106 1.00 0.00 C ATOM 777 O SER A 47 34.864 31.687 37.482 1.00 0.00 O ATOM 778 CB SER A 47 37.368 33.692 38.475 1.00 0.00 C ATOM 779 OG SER A 47 36.674 33.479 39.692 1.00 0.00 O ATOM 0 H SER A 47 38.211 33.924 36.240 1.00 0.00 H new ATOM 0 HA SER A 47 37.300 31.650 37.720 1.00 0.00 H new ATOM 0 HB2 SER A 47 38.440 33.676 38.671 1.00 0.00 H new ATOM 0 HB3 SER A 47 37.127 34.686 38.099 1.00 0.00 H new ATOM 0 HG SER A 47 36.927 34.171 40.338 1.00 0.00 H new ATOM 785 N HIS A 48 35.018 33.673 36.422 1.00 0.00 N ATOM 786 CA HIS A 48 33.594 33.744 36.068 1.00 0.00 C ATOM 787 C HIS A 48 33.192 32.703 35.034 1.00 0.00 C ATOM 788 O HIS A 48 32.087 32.181 35.126 1.00 0.00 O ATOM 789 CB HIS A 48 33.223 35.144 35.569 1.00 0.00 C ATOM 790 CG HIS A 48 32.386 35.893 36.574 1.00 0.00 C ATOM 791 ND1 HIS A 48 32.780 36.206 37.878 1.00 0.00 N ATOM 792 CD2 HIS A 48 31.104 36.319 36.382 1.00 0.00 C ATOM 793 CE1 HIS A 48 31.731 36.832 38.436 1.00 0.00 C ATOM 794 NE2 HIS A 48 30.711 36.906 37.565 1.00 0.00 N ATOM 0 H HIS A 48 35.565 34.472 36.101 1.00 0.00 H new ATOM 0 HA HIS A 48 33.041 33.527 36.982 1.00 0.00 H new ATOM 0 HB2 HIS A 48 34.132 35.708 35.360 1.00 0.00 H new ATOM 0 HB3 HIS A 48 32.676 35.062 34.630 1.00 0.00 H new ATOM 0 HD2 HIS A 48 30.515 36.217 35.483 1.00 0.00 H new ATOM 0 HE1 HIS A 48 31.710 37.221 39.443 1.00 0.00 H new ATOM 0 HE2 HIS A 48 29.800 37.326 37.748 1.00 0.00 H new ATOM 802 N ALA A 49 34.082 32.357 34.099 1.00 0.00 N ATOM 803 CA ALA A 49 33.848 31.321 33.106 1.00 0.00 C ATOM 804 C ALA A 49 33.378 30.035 33.782 1.00 0.00 C ATOM 805 O ALA A 49 32.251 29.608 33.583 1.00 0.00 O ATOM 806 CB ALA A 49 35.103 31.120 32.255 1.00 0.00 C ATOM 0 H ALA A 49 34.997 32.800 34.015 1.00 0.00 H new ATOM 0 HA ALA A 49 33.050 31.630 32.431 1.00 0.00 H new ATOM 0 HB1 ALA A 49 34.919 30.342 31.514 1.00 0.00 H new ATOM 0 HB2 ALA A 49 35.352 32.052 31.749 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.933 30.822 32.896 1.00 0.00 H new ATOM 812 N GLN A 50 34.165 29.484 34.697 1.00 0.00 N ATOM 813 CA GLN A 50 33.806 28.290 35.467 1.00 0.00 C ATOM 814 C GLN A 50 32.397 28.291 36.109 1.00 0.00 C ATOM 815 O GLN A 50 31.829 27.210 36.299 1.00 0.00 O ATOM 816 CB GLN A 50 34.868 28.136 36.546 1.00 0.00 C ATOM 817 CG GLN A 50 36.218 27.643 36.011 1.00 0.00 C ATOM 818 CD GLN A 50 36.169 26.259 35.371 1.00 0.00 C ATOM 819 OE1 GLN A 50 35.436 25.372 35.798 1.00 0.00 O ATOM 820 NE2 GLN A 50 36.942 26.036 34.335 1.00 0.00 N ATOM 0 H GLN A 50 35.085 29.856 34.932 1.00 0.00 H new ATOM 0 HA GLN A 50 33.768 27.455 34.768 1.00 0.00 H new ATOM 0 HB2 GLN A 50 35.012 29.096 37.043 1.00 0.00 H new ATOM 0 HB3 GLN A 50 34.508 27.437 37.301 1.00 0.00 H new ATOM 0 HG2 GLN A 50 36.588 28.358 35.276 1.00 0.00 H new ATOM 0 HG3 GLN A 50 36.937 27.627 36.830 1.00 0.00 H new ATOM 0 HE21 GLN A 50 37.550 26.776 33.983 1.00 0.00 H new ATOM 0 HE22 GLN A 50 36.935 25.123 33.881 1.00 0.00 H new ATOM 829 N LYS A 51 31.788 29.455 36.387 1.00 0.00 N ATOM 830 CA LYS A 51 30.383 29.563 36.837 1.00 0.00 C ATOM 831 C LYS A 51 29.348 29.132 35.786 1.00 0.00 C ATOM 832 O LYS A 51 28.288 28.645 36.185 1.00 0.00 O ATOM 833 CB LYS A 51 30.048 30.995 37.283 1.00 0.00 C ATOM 834 CG LYS A 51 30.949 31.569 38.378 1.00 0.00 C ATOM 835 CD LYS A 51 30.778 30.811 39.704 1.00 0.00 C ATOM 836 CE LYS A 51 31.499 31.626 40.765 1.00 0.00 C ATOM 837 NZ LYS A 51 31.363 31.049 42.120 1.00 0.00 N1+ ATOM 0 H LYS A 51 32.257 30.357 36.306 1.00 0.00 H new ATOM 0 HA LYS A 51 30.313 28.869 37.675 1.00 0.00 H new ATOM 0 HB2 LYS A 51 30.100 31.650 36.413 1.00 0.00 H new ATOM 0 HB3 LYS A 51 29.017 31.016 37.636 1.00 0.00 H new ATOM 0 HG2 LYS A 51 31.990 31.516 38.059 1.00 0.00 H new ATOM 0 HG3 LYS A 51 30.715 32.623 38.528 1.00 0.00 H new ATOM 0 HD2 LYS A 51 29.723 30.698 39.953 1.00 0.00 H new ATOM 0 HD3 LYS A 51 31.198 29.808 39.634 1.00 0.00 H new ATOM 0 HE2 LYS A 51 32.556 31.694 40.508 1.00 0.00 H new ATOM 0 HE3 LYS A 51 31.105 32.642 40.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 31.873 31.644 42.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 30.357 31.008 42.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 31.763 30.089 42.130 1.00 0.00 H new ATOM 851 N TYR A 52 29.613 29.264 34.475 1.00 0.00 N ATOM 852 CA TYR A 52 28.697 28.773 33.434 1.00 0.00 C ATOM 853 C TYR A 52 28.407 27.270 33.577 1.00 0.00 C ATOM 854 O TYR A 52 27.273 26.827 33.367 1.00 0.00 O ATOM 855 CB TYR A 52 29.206 29.127 32.014 1.00 0.00 C ATOM 856 CG TYR A 52 30.071 28.091 31.297 1.00 0.00 C ATOM 857 CD1 TYR A 52 29.514 26.889 30.811 1.00 0.00 C ATOM 858 CD2 TYR A 52 31.449 28.316 31.147 1.00 0.00 C ATOM 859 CE1 TYR A 52 30.358 25.871 30.327 1.00 0.00 C ATOM 860 CE2 TYR A 52 32.298 27.312 30.673 1.00 0.00 C ATOM 861 CZ TYR A 52 31.756 26.071 30.298 1.00 0.00 C ATOM 862 OH TYR A 52 32.592 25.087 29.907 1.00 0.00 O ATOM 0 H TYR A 52 30.456 29.708 34.112 1.00 0.00 H new ATOM 0 HA TYR A 52 27.748 29.290 33.578 1.00 0.00 H new ATOM 0 HB2 TYR A 52 28.338 29.333 31.387 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.777 30.053 32.082 1.00 0.00 H new ATOM 0 HD1 TYR A 52 28.443 26.750 30.810 1.00 0.00 H new ATOM 0 HD2 TYR A 52 31.860 29.282 31.402 1.00 0.00 H new ATOM 0 HE1 TYR A 52 29.937 24.939 29.979 1.00 0.00 H new ATOM 0 HE2 TYR A 52 33.361 27.488 30.596 1.00 0.00 H new ATOM 0 HH TYR A 52 33.517 25.407 29.950 1.00 0.00 H new ATOM 872 N PHE A 53 29.421 26.478 33.958 1.00 0.00 N ATOM 873 CA PHE A 53 29.314 25.020 34.039 1.00 0.00 C ATOM 874 C PHE A 53 28.363 24.554 35.153 1.00 0.00 C ATOM 875 O PHE A 53 27.694 23.532 34.992 1.00 0.00 O ATOM 876 CB PHE A 53 30.709 24.397 34.195 1.00 0.00 C ATOM 877 CG PHE A 53 30.657 22.890 34.389 1.00 0.00 C ATOM 878 CD1 PHE A 53 31.085 22.308 35.600 1.00 0.00 C ATOM 879 CD2 PHE A 53 30.077 22.083 33.392 1.00 0.00 C ATOM 880 CE1 PHE A 53 30.910 20.930 35.820 1.00 0.00 C ATOM 881 CE2 PHE A 53 29.878 20.712 33.622 1.00 0.00 C ATOM 882 CZ PHE A 53 30.289 20.137 34.838 1.00 0.00 C ATOM 0 H PHE A 53 30.340 26.836 34.219 1.00 0.00 H new ATOM 0 HA PHE A 53 28.874 24.672 33.104 1.00 0.00 H new ATOM 0 HB2 PHE A 53 31.306 24.626 33.312 1.00 0.00 H new ATOM 0 HB3 PHE A 53 31.213 24.852 35.047 1.00 0.00 H new ATOM 0 HD1 PHE A 53 31.548 22.921 36.359 1.00 0.00 H new ATOM 0 HD2 PHE A 53 29.784 22.519 32.448 1.00 0.00 H new ATOM 0 HE1 PHE A 53 31.252 20.481 36.741 1.00 0.00 H new ATOM 0 HE2 PHE A 53 29.410 20.100 32.866 1.00 0.00 H new ATOM 0 HZ PHE A 53 30.127 19.084 35.018 1.00 0.00 H new