USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 317 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: A 22 ASN : amide:sc= -2.37! C(o=-2.4!,f=-5.7!) USER MOD Set 1.2: A 26 GLN : amide:sc= 0 X(o=-2.4,f=-2.6) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0081) USER MOD Single : A 28 SER OG : rot 41:sc= -0.775 USER MOD Single : A 44 HIS : no HD1:sc= -0.213 X(o=-0.21,f=-0.047) USER MOD Single : A 52 CYS SG : rot -5:sc= -1.87! USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.032 X(o=-0.032,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -4.422 2.058 -22.398 1.00 33.31 N ATOM 206 CA PHE A 17 -3.758 2.711 -21.269 1.00 3.42 C ATOM 207 C PHE A 17 -2.306 3.124 -21.544 1.00 71.15 C ATOM 208 O PHE A 17 -1.577 2.437 -22.256 1.00 4.05 O ATOM 209 CB PHE A 17 -3.844 1.851 -19.991 1.00 25.25 C ATOM 210 CG PHE A 17 -3.351 0.427 -20.124 1.00 23.11 C ATOM 211 CD1 PHE A 17 -2.021 0.154 -20.410 1.00 74.21 C ATOM 212 CD2 PHE A 17 -4.221 -0.637 -19.934 1.00 3.25 C ATOM 213 CE1 PHE A 17 -1.571 -1.146 -20.508 1.00 70.22 C ATOM 214 CE2 PHE A 17 -3.773 -1.940 -20.027 1.00 25.21 C ATOM 215 CZ PHE A 17 -2.445 -2.194 -20.317 1.00 45.40 C ATOM 0 HA PHE A 17 -4.310 3.638 -21.115 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -3.271 2.343 -19.205 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -4.882 1.827 -19.660 1.00 25.25 H new ATOM 0 HD1 PHE A 17 -1.329 0.970 -20.558 1.00 74.21 H new ATOM 0 HD2 PHE A 17 -5.260 -0.444 -19.711 1.00 3.25 H new ATOM 0 HE1 PHE A 17 -0.533 -1.343 -20.734 1.00 70.22 H new ATOM 0 HE2 PHE A 17 -4.459 -2.760 -19.873 1.00 25.21 H new ATOM 0 HZ PHE A 17 -2.093 -3.212 -20.394 1.00 45.40 H new ATOM 225 N PHE A 18 -1.920 4.267 -20.995 1.00 10.51 N ATOM 226 CA PHE A 18 -0.545 4.506 -20.557 1.00 50.04 C ATOM 227 C PHE A 18 -0.629 5.502 -19.403 1.00 10.14 C ATOM 228 O PHE A 18 -1.308 6.524 -19.525 1.00 64.22 O ATOM 229 CB PHE A 18 0.375 5.004 -21.696 1.00 0.03 C ATOM 230 CG PHE A 18 0.220 6.461 -22.065 1.00 53.34 C ATOM 231 CD1 PHE A 18 -0.920 6.918 -22.703 1.00 61.11 C ATOM 232 CD2 PHE A 18 1.233 7.371 -21.781 1.00 52.42 C ATOM 233 CE1 PHE A 18 -1.051 8.250 -23.050 1.00 74.44 C ATOM 234 CE2 PHE A 18 1.105 8.701 -22.125 1.00 42.02 C ATOM 235 CZ PHE A 18 -0.038 9.142 -22.760 1.00 11.54 C ATOM 0 H PHE A 18 -2.547 5.056 -20.839 1.00 10.51 H new ATOM 0 HA PHE A 18 -0.084 3.572 -20.235 1.00 50.04 H new ATOM 0 HB2 PHE A 18 1.411 4.828 -21.406 1.00 0.03 H new ATOM 0 HB3 PHE A 18 0.186 4.400 -22.583 1.00 0.03 H new ATOM 0 HD1 PHE A 18 -1.717 6.226 -22.933 1.00 61.11 H new ATOM 0 HD2 PHE A 18 2.131 7.032 -21.285 1.00 52.42 H new ATOM 0 HE1 PHE A 18 -1.946 8.593 -23.548 1.00 74.44 H new ATOM 0 HE2 PHE A 18 1.899 9.397 -21.897 1.00 42.02 H new ATOM 0 HZ PHE A 18 -0.140 10.183 -23.030 1.00 11.54 H new ATOM 245 N VAL A 19 0.029 5.221 -18.278 1.00 64.01 N ATOM 246 CA VAL A 19 -0.220 5.998 -17.054 1.00 61.04 C ATOM 247 C VAL A 19 1.001 6.041 -16.133 1.00 43.40 C ATOM 248 O VAL A 19 1.495 4.998 -15.681 1.00 52.44 O ATOM 249 CB VAL A 19 -1.417 5.429 -16.229 1.00 53.32 C ATOM 250 CG1 VAL A 19 -1.800 6.389 -15.100 1.00 65.33 C ATOM 251 CG2 VAL A 19 -2.636 5.121 -17.103 1.00 2.33 C ATOM 0 H VAL A 19 0.724 4.480 -18.184 1.00 64.01 H new ATOM 0 HA VAL A 19 -0.453 7.004 -17.401 1.00 61.04 H new ATOM 0 HB VAL A 19 -1.083 4.485 -15.797 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -2.636 5.974 -14.537 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.948 6.527 -14.435 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -2.089 7.351 -15.523 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -3.440 4.728 -16.481 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -2.971 6.034 -17.595 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -2.366 4.381 -17.857 1.00 2.33 H new ATOM 261 N LEU A 20 1.456 7.256 -15.837 1.00 71.33 N ATOM 262 CA LEU A 20 2.532 7.482 -14.878 1.00 52.24 C ATOM 263 C LEU A 20 1.942 7.824 -13.509 1.00 2.41 C ATOM 264 O LEU A 20 0.894 8.472 -13.420 1.00 61.32 O ATOM 265 CB LEU A 20 3.440 8.627 -15.354 1.00 34.34 C ATOM 266 CG LEU A 20 4.653 8.928 -14.452 1.00 23.03 C ATOM 267 CD1 LEU A 20 5.620 7.746 -14.427 1.00 45.00 C ATOM 268 CD2 LEU A 20 5.363 10.203 -14.905 1.00 31.20 C ATOM 0 H LEU A 20 1.089 8.111 -16.255 1.00 71.33 H new ATOM 0 HA LEU A 20 3.127 6.572 -14.798 1.00 52.24 H new ATOM 0 HB2 LEU A 20 3.803 8.389 -16.354 1.00 34.34 H new ATOM 0 HB3 LEU A 20 2.839 9.532 -15.440 1.00 34.34 H new ATOM 0 HG LEU A 20 4.288 9.086 -13.437 1.00 23.03 H new ATOM 0 HD11 LEU A 20 6.468 7.983 -13.784 1.00 45.00 H new ATOM 0 HD12 LEU A 20 5.107 6.865 -14.042 1.00 45.00 H new ATOM 0 HD13 LEU A 20 5.976 7.546 -15.438 1.00 45.00 H new ATOM 0 HD21 LEU A 20 6.216 10.396 -14.254 1.00 31.20 H new ATOM 0 HD22 LEU A 20 5.710 10.081 -15.931 1.00 31.20 H new ATOM 0 HD23 LEU A 20 4.670 11.043 -14.854 1.00 31.20 H new ATOM 280 N VAL A 21 2.606 7.372 -12.451 1.00 52.14 N ATOM 281 CA VAL A 21 2.190 7.670 -11.085 1.00 71.23 C ATOM 282 C VAL A 21 3.370 8.221 -10.288 1.00 12.22 C ATOM 283 O VAL A 21 4.440 7.612 -10.225 1.00 72.33 O ATOM 284 CB VAL A 21 1.618 6.412 -10.372 1.00 12.52 C ATOM 285 CG1 VAL A 21 1.258 6.720 -8.916 1.00 73.44 C ATOM 286 CG2 VAL A 21 0.403 5.870 -11.125 1.00 14.24 C ATOM 0 H VAL A 21 3.443 6.792 -12.515 1.00 52.14 H new ATOM 0 HA VAL A 21 1.399 8.418 -11.136 1.00 71.23 H new ATOM 0 HB VAL A 21 2.393 5.645 -10.372 1.00 12.52 H new ATOM 0 HG11 VAL A 21 0.861 5.823 -8.442 1.00 73.44 H new ATOM 0 HG12 VAL A 21 2.150 7.048 -8.382 1.00 73.44 H new ATOM 0 HG13 VAL A 21 0.507 7.509 -8.886 1.00 73.44 H new ATOM 0 HG21 VAL A 21 0.018 4.990 -10.609 1.00 14.24 H new ATOM 0 HG22 VAL A 21 -0.372 6.635 -11.164 1.00 14.24 H new ATOM 0 HG23 VAL A 21 0.695 5.598 -12.139 1.00 14.24 H new ATOM 296 N ASN A 22 3.160 9.382 -9.692 1.00 5.53 N ATOM 297 CA ASN A 22 4.167 10.029 -8.870 1.00 74.14 C ATOM 298 C ASN A 22 4.226 9.353 -7.506 1.00 13.30 C ATOM 299 O ASN A 22 3.197 8.930 -6.978 1.00 42.42 O ATOM 300 CB ASN A 22 3.823 11.521 -8.674 1.00 33.32 C ATOM 301 CG ASN A 22 3.523 12.262 -9.974 1.00 72.42 C ATOM 302 OD1 ASN A 22 3.062 11.675 -10.950 1.00 41.10 O ATOM 303 ND2 ASN A 22 3.761 13.567 -9.985 1.00 14.32 N ATOM 0 H ASN A 22 2.286 9.903 -9.765 1.00 5.53 H new ATOM 0 HA ASN A 22 5.131 9.944 -9.371 1.00 74.14 H new ATOM 0 HB2 ASN A 22 2.959 11.601 -8.014 1.00 33.32 H new ATOM 0 HB3 ASN A 22 4.655 12.013 -8.171 1.00 33.32 H new ATOM 0 HD21 ASN A 22 3.561 14.115 -10.822 1.00 14.32 H new ATOM 0 HD22 ASN A 22 4.144 14.023 -9.157 1.00 14.32 H new ATOM 310 N ASP A 23 5.422 9.261 -6.927 1.00 70.14 N ATOM 311 CA ASP A 23 5.580 8.783 -5.546 1.00 12.10 C ATOM 312 C ASP A 23 4.776 9.677 -4.595 1.00 71.41 C ATOM 313 O ASP A 23 4.462 9.304 -3.462 1.00 71.12 O ATOM 314 CB ASP A 23 7.065 8.782 -5.161 1.00 34.54 C ATOM 315 CG ASP A 23 7.313 8.301 -3.740 1.00 42.35 C ATOM 316 OD1 ASP A 23 7.132 7.093 -3.475 1.00 24.14 O ATOM 317 OD2 ASP A 23 7.713 9.125 -2.889 1.00 1.54 O ATOM 0 H ASP A 23 6.297 9.510 -7.388 1.00 70.14 H new ATOM 0 HA ASP A 23 5.203 7.763 -5.469 1.00 12.10 H new ATOM 0 HB2 ASP A 23 7.614 8.145 -5.855 1.00 34.54 H new ATOM 0 HB3 ASP A 23 7.463 9.791 -5.271 1.00 34.54 H new ATOM 322 N GLU A 24 4.431 10.861 -5.100 1.00 62.34 N ATOM 323 CA GLU A 24 3.594 11.835 -4.396 1.00 11.53 C ATOM 324 C GLU A 24 2.126 11.371 -4.349 1.00 61.53 C ATOM 325 O GLU A 24 1.262 12.068 -3.817 1.00 72.22 O ATOM 326 CB GLU A 24 3.712 13.189 -5.121 1.00 73.32 C ATOM 327 CG GLU A 24 2.941 14.336 -4.478 1.00 13.22 C ATOM 328 CD GLU A 24 3.070 15.629 -5.262 1.00 2.14 C ATOM 329 OE1 GLU A 24 2.424 15.756 -6.323 1.00 51.24 O ATOM 330 OE2 GLU A 24 3.815 16.527 -4.822 1.00 11.22 O ATOM 0 H GLU A 24 4.729 11.176 -6.023 1.00 62.34 H new ATOM 0 HA GLU A 24 3.935 11.933 -3.365 1.00 11.53 H new ATOM 0 HB2 GLU A 24 4.765 13.465 -5.174 1.00 73.32 H new ATOM 0 HB3 GLU A 24 3.362 13.066 -6.146 1.00 73.32 H new ATOM 0 HG2 GLU A 24 1.888 14.064 -4.400 1.00 13.22 H new ATOM 0 HG3 GLU A 24 3.306 14.492 -3.463 1.00 13.22 H new ATOM 337 N GLU A 25 1.865 10.186 -4.920 1.00 62.13 N ATOM 338 CA GLU A 25 0.518 9.600 -4.990 1.00 0.22 C ATOM 339 C GLU A 25 -0.351 10.341 -6.008 1.00 61.13 C ATOM 340 O GLU A 25 -1.574 10.180 -6.042 1.00 70.13 O ATOM 341 CB GLU A 25 -0.155 9.561 -3.607 1.00 4.34 C ATOM 342 CG GLU A 25 0.581 8.683 -2.600 1.00 45.50 C ATOM 343 CD GLU A 25 -0.150 8.557 -1.272 1.00 73.30 C ATOM 344 OE1 GLU A 25 -1.213 7.895 -1.236 1.00 32.12 O ATOM 345 OE2 GLU A 25 0.343 9.096 -0.256 1.00 62.44 O ATOM 0 H GLU A 25 2.585 9.604 -5.348 1.00 62.13 H new ATOM 0 HA GLU A 25 0.626 8.569 -5.328 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -0.220 10.576 -3.214 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -1.176 9.196 -3.718 1.00 4.34 H new ATOM 0 HG2 GLU A 25 0.721 7.690 -3.027 1.00 45.50 H new ATOM 0 HG3 GLU A 25 1.574 9.097 -2.424 1.00 45.50 H new ATOM 352 N GLN A 26 0.299 11.145 -6.841 1.00 10.22 N ATOM 353 CA GLN A 26 -0.351 11.800 -7.972 1.00 54.01 C ATOM 354 C GLN A 26 -0.243 10.882 -9.195 1.00 30.13 C ATOM 355 O GLN A 26 0.579 9.973 -9.201 1.00 21.03 O ATOM 356 CB GLN A 26 0.317 13.161 -8.236 1.00 31.13 C ATOM 357 CG GLN A 26 -0.301 13.958 -9.380 1.00 12.34 C ATOM 358 CD GLN A 26 0.371 15.307 -9.580 1.00 24.51 C ATOM 359 OE1 GLN A 26 1.345 15.427 -10.323 1.00 3.34 O ATOM 360 NE2 GLN A 26 -0.135 16.332 -8.910 1.00 4.44 N ATOM 0 H GLN A 26 1.292 11.362 -6.752 1.00 10.22 H new ATOM 0 HA GLN A 26 -1.404 11.981 -7.756 1.00 54.01 H new ATOM 0 HB2 GLN A 26 0.267 13.758 -7.326 1.00 31.13 H new ATOM 0 HB3 GLN A 26 1.373 12.997 -8.453 1.00 31.13 H new ATOM 0 HG2 GLN A 26 -0.229 13.380 -10.301 1.00 12.34 H new ATOM 0 HG3 GLN A 26 -1.362 14.110 -9.181 1.00 12.34 H new ATOM 0 HE21 GLN A 26 -0.943 16.195 -8.303 1.00 4.44 H new ATOM 0 HE22 GLN A 26 0.284 17.258 -9.001 1.00 4.44 H new ATOM 369 N HIS A 27 -1.072 11.092 -10.213 1.00 62.23 N ATOM 370 CA HIS A 27 -1.046 10.233 -11.402 1.00 32.31 C ATOM 371 C HIS A 27 -1.523 10.988 -12.641 1.00 32.43 C ATOM 372 O HIS A 27 -2.467 11.778 -12.571 1.00 70.43 O ATOM 373 CB HIS A 27 -1.903 8.976 -11.182 1.00 4.31 C ATOM 374 CG HIS A 27 -3.337 9.263 -10.848 1.00 71.13 C ATOM 375 ND1 HIS A 27 -4.359 9.152 -11.764 1.00 63.43 N ATOM 376 CD2 HIS A 27 -3.919 9.646 -9.684 1.00 74.11 C ATOM 377 CE1 HIS A 27 -5.504 9.456 -11.183 1.00 60.13 C ATOM 378 NE2 HIS A 27 -5.265 9.758 -9.923 1.00 72.25 N ATOM 0 H HIS A 27 -1.765 11.840 -10.244 1.00 62.23 H new ATOM 0 HA HIS A 27 -0.013 9.928 -11.568 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -1.867 8.362 -12.082 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -1.464 8.387 -10.377 1.00 4.31 H new ATOM 0 HD2 HIS A 27 -3.417 9.828 -8.745 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -6.473 9.457 -11.660 1.00 60.13 H new ATOM 0 HE2 HIS A 27 -5.968 10.031 -9.236 1.00 72.25 H new ATOM 387 N SER A 28 -0.868 10.734 -13.768 1.00 43.31 N ATOM 388 CA SER A 28 -1.190 11.392 -15.027 1.00 70.43 C ATOM 389 C SER A 28 -0.469 10.681 -16.176 1.00 3.04 C ATOM 390 O SER A 28 0.035 9.570 -16.001 1.00 45.11 O ATOM 391 CB SER A 28 -0.786 12.876 -14.965 1.00 24.32 C ATOM 392 OG SER A 28 -1.219 13.582 -16.116 1.00 33.21 O ATOM 0 H SER A 28 -0.100 10.067 -13.834 1.00 43.31 H new ATOM 0 HA SER A 28 -2.265 11.338 -15.201 1.00 70.43 H new ATOM 0 HB2 SER A 28 -1.215 13.334 -14.074 1.00 24.32 H new ATOM 0 HB3 SER A 28 0.297 12.956 -14.874 1.00 24.32 H new ATOM 0 HG SER A 28 -2.122 13.289 -16.359 1.00 33.21 H new ATOM 398 N LEU A 29 -0.427 11.314 -17.344 1.00 3.41 N ATOM 399 CA LEU A 29 0.258 10.747 -18.506 1.00 62.52 C ATOM 400 C LEU A 29 1.690 11.279 -18.595 1.00 23.32 C ATOM 401 O LEU A 29 2.019 12.304 -17.994 1.00 31.35 O ATOM 402 CB LEU A 29 -0.505 11.047 -19.814 1.00 32.03 C ATOM 403 CG LEU A 29 -0.630 12.534 -20.221 1.00 23.25 C ATOM 404 CD1 LEU A 29 -1.025 12.661 -21.691 1.00 5.44 C ATOM 405 CD2 LEU A 29 -1.647 13.270 -19.347 1.00 25.14 C ATOM 0 H LEU A 29 -0.860 12.222 -17.514 1.00 3.41 H new ATOM 0 HA LEU A 29 0.289 9.665 -18.376 1.00 62.52 H new ATOM 0 HB2 LEU A 29 -0.012 10.513 -20.626 1.00 32.03 H new ATOM 0 HB3 LEU A 29 -1.509 10.633 -19.724 1.00 32.03 H new ATOM 0 HG LEU A 29 0.347 12.994 -20.073 1.00 23.25 H new ATOM 0 HD11 LEU A 29 -1.107 13.715 -21.956 1.00 5.44 H new ATOM 0 HD12 LEU A 29 -0.266 12.189 -22.314 1.00 5.44 H new ATOM 0 HD13 LEU A 29 -1.984 12.170 -21.854 1.00 5.44 H new ATOM 0 HD21 LEU A 29 -1.709 14.312 -19.660 1.00 25.14 H new ATOM 0 HD22 LEU A 29 -2.625 12.800 -19.452 1.00 25.14 H new ATOM 0 HD23 LEU A 29 -1.332 13.223 -18.304 1.00 25.14 H new ATOM 417 N TRP A 30 2.535 10.583 -19.354 1.00 23.42 N ATOM 418 CA TRP A 30 3.950 10.937 -19.468 1.00 41.14 C ATOM 419 C TRP A 30 4.423 10.811 -20.919 1.00 34.24 C ATOM 420 O TRP A 30 3.927 9.967 -21.667 1.00 3.43 O ATOM 421 CB TRP A 30 4.796 10.033 -18.553 1.00 13.11 C ATOM 422 CG TRP A 30 4.762 8.575 -18.923 1.00 12.31 C ATOM 423 CD1 TRP A 30 3.694 7.727 -18.830 1.00 71.00 C ATOM 424 CD2 TRP A 30 5.849 7.795 -19.436 1.00 3.12 C ATOM 425 NE1 TRP A 30 4.051 6.474 -19.263 1.00 33.35 N ATOM 426 CE2 TRP A 30 5.368 6.489 -19.638 1.00 25.44 C ATOM 427 CE3 TRP A 30 7.182 8.079 -19.747 1.00 53.21 C ATOM 428 CZ2 TRP A 30 6.173 5.468 -20.139 1.00 51.20 C ATOM 429 CZ3 TRP A 30 7.980 7.065 -20.242 1.00 55.34 C ATOM 430 CH2 TRP A 30 7.475 5.773 -20.433 1.00 73.31 C ATOM 0 H TRP A 30 2.263 9.767 -19.902 1.00 23.42 H new ATOM 0 HA TRP A 30 4.074 11.974 -19.155 1.00 41.14 H new ATOM 0 HB2 TRP A 30 5.830 10.378 -18.576 1.00 13.11 H new ATOM 0 HB3 TRP A 30 4.445 10.144 -17.527 1.00 13.11 H new ATOM 0 HD1 TRP A 30 2.714 8.002 -18.469 1.00 71.00 H new ATOM 0 HE1 TRP A 30 3.434 5.662 -19.300 1.00 33.35 H new ATOM 0 HE3 TRP A 30 7.581 9.072 -19.603 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 5.784 4.472 -20.290 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 9.011 7.273 -20.486 1.00 55.34 H new ATOM 0 HH2 TRP A 30 8.125 5.002 -20.820 1.00 73.31 H new ATOM 441 N PRO A 31 5.377 11.666 -21.346 1.00 52.54 N ATOM 442 CA PRO A 31 5.934 11.612 -22.703 1.00 35.33 C ATOM 443 C PRO A 31 6.787 10.358 -22.911 1.00 43.41 C ATOM 444 O PRO A 31 7.818 10.185 -22.256 1.00 35.31 O ATOM 445 CB PRO A 31 6.799 12.888 -22.802 1.00 30.22 C ATOM 446 CG PRO A 31 6.422 13.720 -21.617 1.00 33.12 C ATOM 447 CD PRO A 31 5.987 12.750 -20.556 1.00 24.30 C ATOM 0 HA PRO A 31 5.157 11.566 -23.466 1.00 35.33 H new ATOM 0 HB2 PRO A 31 7.861 12.644 -22.788 1.00 30.22 H new ATOM 0 HB3 PRO A 31 6.607 13.421 -23.733 1.00 30.22 H new ATOM 0 HG2 PRO A 31 7.266 14.320 -21.276 1.00 33.12 H new ATOM 0 HG3 PRO A 31 5.618 14.413 -21.866 1.00 33.12 H new ATOM 0 HD2 PRO A 31 6.829 12.395 -19.961 1.00 24.30 H new ATOM 0 HD3 PRO A 31 5.274 13.198 -19.864 1.00 24.30 H new ATOM 455 N ALA A 32 6.356 9.498 -23.831 1.00 64.13 N ATOM 456 CA ALA A 32 7.043 8.237 -24.110 1.00 5.22 C ATOM 457 C ALA A 32 8.471 8.471 -24.620 1.00 54.03 C ATOM 458 O ALA A 32 9.322 7.587 -24.539 1.00 51.42 O ATOM 459 CB ALA A 32 6.243 7.425 -25.123 1.00 31.45 C ATOM 0 H ALA A 32 5.525 9.653 -24.402 1.00 64.13 H new ATOM 0 HA ALA A 32 7.117 7.679 -23.177 1.00 5.22 H new ATOM 0 HB1 ALA A 32 6.760 6.487 -25.327 1.00 31.45 H new ATOM 0 HB2 ALA A 32 5.253 7.214 -24.719 1.00 31.45 H new ATOM 0 HB3 ALA A 32 6.144 7.993 -26.048 1.00 31.45 H new ATOM 465 N PHE A 33 8.726 9.669 -25.143 1.00 65.24 N ATOM 466 CA PHE A 33 10.048 10.014 -25.661 1.00 41.30 C ATOM 467 C PHE A 33 10.980 10.424 -24.521 1.00 64.43 C ATOM 468 O PHE A 33 12.203 10.385 -24.660 1.00 54.03 O ATOM 469 CB PHE A 33 9.941 11.145 -26.698 1.00 70.23 C ATOM 470 CG PHE A 33 11.266 11.535 -27.304 1.00 14.54 C ATOM 471 CD1 PHE A 33 11.876 10.725 -28.252 1.00 34.35 C ATOM 472 CD2 PHE A 33 11.908 12.702 -26.913 1.00 21.21 C ATOM 473 CE1 PHE A 33 13.096 11.074 -28.797 1.00 3.51 C ATOM 474 CE2 PHE A 33 13.129 13.053 -27.454 1.00 25.54 C ATOM 475 CZ PHE A 33 13.722 12.237 -28.397 1.00 72.43 C ATOM 0 H PHE A 33 8.035 10.416 -25.219 1.00 65.24 H new ATOM 0 HA PHE A 33 10.466 9.134 -26.150 1.00 41.30 H new ATOM 0 HB2 PHE A 33 9.264 10.834 -27.494 1.00 70.23 H new ATOM 0 HB3 PHE A 33 9.496 12.020 -26.225 1.00 70.23 H new ATOM 0 HD1 PHE A 33 11.392 9.812 -28.567 1.00 34.35 H new ATOM 0 HD2 PHE A 33 11.447 13.343 -26.177 1.00 21.21 H new ATOM 0 HE1 PHE A 33 13.560 10.437 -29.536 1.00 3.51 H new ATOM 0 HE2 PHE A 33 13.619 13.963 -27.141 1.00 25.54 H new ATOM 0 HZ PHE A 33 14.677 12.509 -28.822 1.00 72.43 H new ATOM 485 N ALA A 34 10.398 10.802 -23.392 1.00 11.31 N ATOM 486 CA ALA A 34 11.179 11.221 -22.234 1.00 4.15 C ATOM 487 C ALA A 34 11.559 10.013 -21.382 1.00 15.35 C ATOM 488 O ALA A 34 10.849 9.005 -21.365 1.00 1.33 O ATOM 489 CB ALA A 34 10.398 12.238 -21.408 1.00 42.14 C ATOM 0 H ALA A 34 9.388 10.828 -23.252 1.00 11.31 H new ATOM 0 HA ALA A 34 12.096 11.694 -22.585 1.00 4.15 H new ATOM 0 HB1 ALA A 34 10.993 12.542 -20.547 1.00 42.14 H new ATOM 0 HB2 ALA A 34 10.176 13.111 -22.021 1.00 42.14 H new ATOM 0 HB3 ALA A 34 9.466 11.789 -21.064 1.00 42.14 H new ATOM 495 N ASP A 35 12.693 10.107 -20.699 1.00 65.10 N ATOM 496 CA ASP A 35 13.138 9.049 -19.802 1.00 21.44 C ATOM 497 C ASP A 35 12.703 9.368 -18.378 1.00 35.34 C ATOM 498 O ASP A 35 13.197 10.322 -17.773 1.00 10.32 O ATOM 499 CB ASP A 35 14.659 8.891 -19.870 1.00 10.33 C ATOM 500 CG ASP A 35 15.155 7.760 -18.984 1.00 71.31 C ATOM 501 OD1 ASP A 35 15.028 6.586 -19.391 1.00 74.13 O ATOM 502 OD2 ASP A 35 15.663 8.037 -17.878 1.00 62.15 O ATOM 0 H ASP A 35 13.323 10.908 -20.750 1.00 65.10 H new ATOM 0 HA ASP A 35 12.683 8.108 -20.113 1.00 21.44 H new ATOM 0 HB2 ASP A 35 14.958 8.701 -20.901 1.00 10.33 H new ATOM 0 HB3 ASP A 35 15.134 9.824 -19.567 1.00 10.33 H new ATOM 507 N VAL A 36 11.771 8.577 -17.854 1.00 51.02 N ATOM 508 CA VAL A 36 11.205 8.824 -16.533 1.00 14.20 C ATOM 509 C VAL A 36 12.129 8.282 -15.429 1.00 74.22 C ATOM 510 O VAL A 36 12.450 7.090 -15.406 1.00 4.35 O ATOM 511 CB VAL A 36 9.785 8.204 -16.412 1.00 52.15 C ATOM 512 CG1 VAL A 36 9.803 6.698 -16.668 1.00 54.14 C ATOM 513 CG2 VAL A 36 9.171 8.518 -15.054 1.00 3.12 C ATOM 0 H VAL A 36 11.391 7.757 -18.327 1.00 51.02 H new ATOM 0 HA VAL A 36 11.117 9.903 -16.404 1.00 14.20 H new ATOM 0 HB VAL A 36 9.162 8.658 -17.183 1.00 52.15 H new ATOM 0 HG11 VAL A 36 8.792 6.301 -16.574 1.00 54.14 H new ATOM 0 HG12 VAL A 36 10.177 6.504 -17.673 1.00 54.14 H new ATOM 0 HG13 VAL A 36 10.452 6.213 -15.939 1.00 54.14 H new ATOM 0 HG21 VAL A 36 8.177 8.074 -14.992 1.00 3.12 H new ATOM 0 HG22 VAL A 36 9.802 8.107 -14.266 1.00 3.12 H new ATOM 0 HG23 VAL A 36 9.094 9.598 -14.931 1.00 3.12 H new ATOM 523 N PRO A 37 12.600 9.165 -14.521 1.00 42.20 N ATOM 524 CA PRO A 37 13.505 8.791 -13.419 1.00 21.34 C ATOM 525 C PRO A 37 12.792 8.056 -12.278 1.00 1.14 C ATOM 526 O PRO A 37 11.562 7.947 -12.260 1.00 71.23 O ATOM 527 CB PRO A 37 14.059 10.148 -12.921 1.00 33.33 C ATOM 528 CG PRO A 37 13.568 11.171 -13.898 1.00 74.14 C ATOM 529 CD PRO A 37 12.315 10.603 -14.501 1.00 3.15 C ATOM 0 HA PRO A 37 14.274 8.097 -13.759 1.00 21.34 H new ATOM 0 HB2 PRO A 37 13.706 10.368 -11.913 1.00 33.33 H new ATOM 0 HB3 PRO A 37 15.148 10.135 -12.882 1.00 33.33 H new ATOM 0 HG2 PRO A 37 13.366 12.120 -13.401 1.00 74.14 H new ATOM 0 HG3 PRO A 37 14.316 11.367 -14.666 1.00 74.14 H new ATOM 0 HD2 PRO A 37 11.434 10.834 -13.902 1.00 3.15 H new ATOM 0 HD3 PRO A 37 12.132 10.995 -15.501 1.00 3.15 H new ATOM 537 N ALA A 38 13.580 7.564 -11.316 1.00 5.25 N ATOM 538 CA ALA A 38 13.042 6.852 -10.156 1.00 34.34 C ATOM 539 C ALA A 38 12.202 7.784 -9.286 1.00 32.33 C ATOM 540 O ALA A 38 12.433 8.995 -9.252 1.00 13.31 O ATOM 541 CB ALA A 38 14.169 6.237 -9.336 1.00 11.05 C ATOM 0 H ALA A 38 14.597 7.647 -11.320 1.00 5.25 H new ATOM 0 HA ALA A 38 12.398 6.051 -10.520 1.00 34.34 H new ATOM 0 HB1 ALA A 38 13.750 5.712 -8.478 1.00 11.05 H new ATOM 0 HB2 ALA A 38 14.727 5.534 -9.954 1.00 11.05 H new ATOM 0 HB3 ALA A 38 14.838 7.025 -8.988 1.00 11.05 H new ATOM 547 N GLY A 39 11.234 7.213 -8.576 1.00 34.21 N ATOM 548 CA GLY A 39 10.297 8.005 -7.796 1.00 13.01 C ATOM 549 C GLY A 39 9.026 8.262 -8.576 1.00 60.32 C ATOM 550 O GLY A 39 7.948 8.427 -8.002 1.00 53.32 O ATOM 0 H GLY A 39 11.080 6.206 -8.526 1.00 34.21 H new ATOM 0 HA2 GLY A 39 10.060 7.485 -6.868 1.00 13.01 H new ATOM 0 HA3 GLY A 39 10.758 8.954 -7.521 1.00 13.01 H new ATOM 554 N TRP A 40 9.159 8.294 -9.894 1.00 51.51 N ATOM 555 CA TRP A 40 8.022 8.424 -10.787 1.00 73.43 C ATOM 556 C TRP A 40 7.760 7.059 -11.423 1.00 13.52 C ATOM 557 O TRP A 40 8.454 6.655 -12.359 1.00 74.51 O ATOM 558 CB TRP A 40 8.313 9.489 -11.857 1.00 45.14 C ATOM 559 CG TRP A 40 9.004 10.712 -11.314 1.00 44.13 C ATOM 560 CD1 TRP A 40 10.349 10.960 -11.329 1.00 34.43 C ATOM 561 CD2 TRP A 40 8.397 11.840 -10.670 1.00 12.14 C ATOM 562 NE1 TRP A 40 10.614 12.172 -10.740 1.00 74.20 N ATOM 563 CE2 TRP A 40 9.434 12.732 -10.324 1.00 71.13 C ATOM 564 CE3 TRP A 40 7.082 12.186 -10.349 1.00 32.41 C ATOM 565 CZ2 TRP A 40 9.193 13.944 -9.680 1.00 14.53 C ATOM 566 CZ3 TRP A 40 6.847 13.389 -9.709 1.00 71.15 C ATOM 567 CH2 TRP A 40 7.895 14.254 -9.379 1.00 62.31 C ATOM 0 H TRP A 40 10.058 8.231 -10.372 1.00 51.51 H new ATOM 0 HA TRP A 40 7.137 8.744 -10.238 1.00 73.43 H new ATOM 0 HB2 TRP A 40 8.932 9.048 -12.638 1.00 45.14 H new ATOM 0 HB3 TRP A 40 7.375 9.789 -12.325 1.00 45.14 H new ATOM 0 HD1 TRP A 40 11.095 10.298 -11.744 1.00 34.43 H new ATOM 0 HE1 TRP A 40 11.539 12.588 -10.630 1.00 74.20 H new ATOM 0 HE3 TRP A 40 6.264 11.526 -10.596 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 10.001 14.614 -9.428 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 5.834 13.666 -9.459 1.00 71.15 H new ATOM 0 HH2 TRP A 40 7.675 15.185 -8.877 1.00 62.31 H new ATOM 578 N ARG A 41 6.797 6.328 -10.878 1.00 24.31 N ATOM 579 CA ARG A 41 6.553 4.947 -11.285 1.00 20.05 C ATOM 580 C ARG A 41 5.390 4.856 -12.263 1.00 55.23 C ATOM 581 O ARG A 41 4.291 5.319 -11.978 1.00 13.03 O ATOM 582 CB ARG A 41 6.270 4.082 -10.049 1.00 53.34 C ATOM 583 CG ARG A 41 7.478 3.926 -9.132 1.00 52.42 C ATOM 584 CD ARG A 41 7.153 3.135 -7.870 1.00 12.34 C ATOM 585 NE ARG A 41 8.376 2.769 -7.154 1.00 63.22 N ATOM 586 CZ ARG A 41 8.542 2.840 -5.835 1.00 44.45 C ATOM 587 NH1 ARG A 41 7.573 3.304 -5.054 1.00 42.12 N ATOM 588 NH2 ARG A 41 9.688 2.454 -5.301 1.00 31.14 N ATOM 0 H ARG A 41 6.169 6.668 -10.150 1.00 24.31 H new ATOM 0 HA ARG A 41 7.446 4.578 -11.790 1.00 20.05 H new ATOM 0 HB2 ARG A 41 5.449 4.525 -9.485 1.00 53.34 H new ATOM 0 HB3 ARG A 41 5.939 3.095 -10.373 1.00 53.34 H new ATOM 0 HG2 ARG A 41 8.280 3.425 -9.675 1.00 52.42 H new ATOM 0 HG3 ARG A 41 7.849 4.912 -8.854 1.00 52.42 H new ATOM 0 HD2 ARG A 41 6.510 3.728 -7.220 1.00 12.34 H new ATOM 0 HD3 ARG A 41 6.598 2.235 -8.133 1.00 12.34 H new ATOM 0 HE ARG A 41 9.163 2.433 -7.709 1.00 63.22 H new ATOM 0 HH11 ARG A 41 6.691 3.610 -5.464 1.00 42.12 H new ATOM 0 HH12 ARG A 41 7.711 3.354 -4.045 1.00 42.12 H new ATOM 0 HH21 ARG A 41 10.437 2.105 -5.899 1.00 31.14 H new ATOM 0 HH22 ARG A 41 9.823 2.505 -4.291 1.00 31.14 H new ATOM 602 N VAL A 42 5.636 4.230 -13.406 1.00 41.41 N ATOM 603 CA VAL A 42 4.608 4.054 -14.420 1.00 54.33 C ATOM 604 C VAL A 42 3.743 2.831 -14.081 1.00 41.04 C ATOM 605 O VAL A 42 4.250 1.712 -13.969 1.00 60.22 O ATOM 606 CB VAL A 42 5.236 3.922 -15.841 1.00 3.04 C ATOM 607 CG1 VAL A 42 6.184 2.723 -15.933 1.00 41.04 C ATOM 608 CG2 VAL A 42 4.151 3.851 -16.912 1.00 13.44 C ATOM 0 H VAL A 42 6.543 3.834 -13.654 1.00 41.41 H new ATOM 0 HA VAL A 42 3.972 4.939 -14.427 1.00 54.33 H new ATOM 0 HB VAL A 42 5.831 4.818 -16.021 1.00 3.04 H new ATOM 0 HG11 VAL A 42 6.601 2.665 -16.938 1.00 41.04 H new ATOM 0 HG12 VAL A 42 6.992 2.842 -15.211 1.00 41.04 H new ATOM 0 HG13 VAL A 42 5.635 1.807 -15.715 1.00 41.04 H new ATOM 0 HG21 VAL A 42 4.615 3.759 -17.894 1.00 13.44 H new ATOM 0 HG22 VAL A 42 3.515 2.985 -16.729 1.00 13.44 H new ATOM 0 HG23 VAL A 42 3.547 4.758 -16.879 1.00 13.44 H new ATOM 618 N VAL A 43 2.440 3.051 -13.890 1.00 12.04 N ATOM 619 CA VAL A 43 1.535 1.976 -13.462 1.00 4.12 C ATOM 620 C VAL A 43 1.031 1.200 -14.678 1.00 0.32 C ATOM 621 O VAL A 43 0.687 0.022 -14.592 1.00 14.03 O ATOM 622 CB VAL A 43 0.338 2.529 -12.645 1.00 51.33 C ATOM 623 CG1 VAL A 43 -0.565 3.401 -13.508 1.00 51.05 C ATOM 624 CG2 VAL A 43 -0.454 1.397 -11.995 1.00 73.33 C ATOM 0 H VAL A 43 1.988 3.956 -14.023 1.00 12.04 H new ATOM 0 HA VAL A 43 2.097 1.304 -12.813 1.00 4.12 H new ATOM 0 HB VAL A 43 0.743 3.155 -11.850 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -1.394 3.773 -12.906 1.00 51.05 H new ATOM 0 HG12 VAL A 43 0.007 4.243 -13.898 1.00 51.05 H new ATOM 0 HG13 VAL A 43 -0.955 2.812 -14.338 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -1.287 1.814 -11.429 1.00 73.33 H new ATOM 0 HG22 VAL A 43 -0.838 0.731 -12.768 1.00 73.33 H new ATOM 0 HG23 VAL A 43 0.197 0.837 -11.324 1.00 73.33 H new ATOM 634 N HIS A 44 0.996 1.887 -15.812 1.00 64.55 N ATOM 635 CA HIS A 44 0.662 1.276 -17.091 1.00 44.42 C ATOM 636 C HIS A 44 1.696 1.703 -18.118 1.00 73.35 C ATOM 637 O HIS A 44 1.726 2.865 -18.535 1.00 2.12 O ATOM 638 CB HIS A 44 -0.763 1.654 -17.535 1.00 33.41 C ATOM 639 CG HIS A 44 -1.822 0.749 -16.969 1.00 64.22 C ATOM 640 ND1 HIS A 44 -3.078 1.180 -16.597 1.00 63.31 N ATOM 641 CD2 HIS A 44 -1.810 -0.588 -16.758 1.00 24.33 C ATOM 642 CE1 HIS A 44 -3.789 0.145 -16.184 1.00 61.35 C ATOM 643 NE2 HIS A 44 -3.042 -0.941 -16.274 1.00 12.24 N ATOM 0 H HIS A 44 1.199 2.885 -15.871 1.00 64.55 H new ATOM 0 HA HIS A 44 0.680 0.191 -16.992 1.00 44.42 H new ATOM 0 HB2 HIS A 44 -0.971 2.680 -17.231 1.00 33.41 H new ATOM 0 HB3 HIS A 44 -0.816 1.628 -18.623 1.00 33.41 H new ATOM 0 HD2 HIS A 44 -0.980 -1.255 -16.938 1.00 24.33 H new ATOM 0 HE1 HIS A 44 -4.809 0.181 -15.832 1.00 61.35 H new ATOM 0 HE2 HIS A 44 -3.334 -1.886 -16.024 1.00 12.24 H new ATOM 652 N GLY A 45 2.556 0.759 -18.480 1.00 42.11 N ATOM 653 CA GLY A 45 3.732 1.048 -19.280 1.00 12.53 C ATOM 654 C GLY A 45 3.433 1.636 -20.647 1.00 61.03 C ATOM 655 O GLY A 45 2.277 1.731 -21.065 1.00 13.13 O ATOM 0 H GLY A 45 2.456 -0.224 -18.227 1.00 42.11 H new ATOM 0 HA2 GLY A 45 4.368 1.742 -18.731 1.00 12.53 H new ATOM 0 HA3 GLY A 45 4.302 0.128 -19.411 1.00 12.53 H new ATOM 659 N GLU A 46 4.502 2.033 -21.328 1.00 70.20 N ATOM 660 CA GLU A 46 4.430 2.580 -22.675 1.00 12.32 C ATOM 661 C GLU A 46 3.836 1.544 -23.631 1.00 41.42 C ATOM 662 O GLU A 46 4.186 0.361 -23.566 1.00 12.04 O ATOM 663 CB GLU A 46 5.841 2.983 -23.122 1.00 10.22 C ATOM 664 CG GLU A 46 5.920 3.644 -24.490 1.00 43.31 C ATOM 665 CD GLU A 46 7.359 3.861 -24.932 1.00 74.34 C ATOM 666 OE1 GLU A 46 8.106 4.568 -24.225 1.00 62.12 O ATOM 667 OE2 GLU A 46 7.761 3.295 -25.970 1.00 5.12 O ATOM 0 H GLU A 46 5.451 1.983 -20.956 1.00 70.20 H new ATOM 0 HA GLU A 46 3.784 3.458 -22.685 1.00 12.32 H new ATOM 0 HB2 GLU A 46 6.259 3.665 -22.381 1.00 10.22 H new ATOM 0 HB3 GLU A 46 6.471 2.094 -23.128 1.00 10.22 H new ATOM 0 HG2 GLU A 46 5.404 3.024 -25.223 1.00 43.31 H new ATOM 0 HG3 GLU A 46 5.401 4.602 -24.461 1.00 43.31 H new ATOM 674 N ALA A 47 2.944 1.987 -24.509 1.00 23.10 N ATOM 675 CA ALA A 47 2.225 1.082 -25.396 1.00 63.51 C ATOM 676 C ALA A 47 1.894 1.761 -26.727 1.00 73.41 C ATOM 677 O ALA A 47 2.267 2.915 -26.955 1.00 62.32 O ATOM 678 CB ALA A 47 0.963 0.574 -24.707 1.00 61.02 C ATOM 0 H ALA A 47 2.701 2.971 -24.625 1.00 23.10 H new ATOM 0 HA ALA A 47 2.866 0.229 -25.619 1.00 63.51 H new ATOM 0 HB1 ALA A 47 0.430 -0.102 -25.376 1.00 61.02 H new ATOM 0 HB2 ALA A 47 1.235 0.043 -23.795 1.00 61.02 H new ATOM 0 HB3 ALA A 47 0.320 1.418 -24.457 1.00 61.02 H new ATOM 684 N ASP A 48 1.196 1.024 -27.595 1.00 43.44 N ATOM 685 CA ASP A 48 0.873 1.478 -28.952 1.00 51.31 C ATOM 686 C ASP A 48 0.084 2.790 -28.950 1.00 41.22 C ATOM 687 O ASP A 48 -0.547 3.164 -27.951 1.00 41.42 O ATOM 688 CB ASP A 48 0.047 0.411 -29.689 1.00 34.15 C ATOM 689 CG ASP A 48 0.764 -0.924 -29.810 1.00 34.52 C ATOM 690 OD1 ASP A 48 0.656 -1.748 -28.877 1.00 61.52 O ATOM 691 OD2 ASP A 48 1.432 -1.160 -30.839 1.00 44.10 O ATOM 0 H ASP A 48 0.838 0.094 -27.377 1.00 43.44 H new ATOM 0 HA ASP A 48 1.822 1.645 -29.462 1.00 51.31 H new ATOM 0 HB2 ASP A 48 -0.896 0.263 -29.163 1.00 34.15 H new ATOM 0 HB3 ASP A 48 -0.199 0.776 -30.686 1.00 34.15 H new ATOM 696 N ARG A 49 0.102 3.472 -30.096 1.00 53.53 N ATOM 697 CA ARG A 49 -0.671 4.696 -30.278 1.00 35.31 C ATOM 698 C ARG A 49 -2.137 4.443 -29.938 1.00 63.41 C ATOM 699 O ARG A 49 -2.771 5.242 -29.261 1.00 64.05 O ATOM 700 CB ARG A 49 -0.569 5.207 -31.721 1.00 64.50 C ATOM 701 CG ARG A 49 -1.091 6.632 -31.893 1.00 25.32 C ATOM 702 CD ARG A 49 -1.466 6.943 -33.338 1.00 61.13 C ATOM 703 NE ARG A 49 -0.416 6.564 -34.289 1.00 44.12 N ATOM 704 CZ ARG A 49 -0.123 7.252 -35.394 1.00 64.24 C ATOM 705 NH1 ARG A 49 -0.688 8.431 -35.624 1.00 24.55 N ATOM 706 NH2 ARG A 49 0.754 6.768 -36.262 1.00 74.33 N ATOM 0 H ARG A 49 0.646 3.194 -30.913 1.00 53.53 H new ATOM 0 HA ARG A 49 -0.260 5.453 -29.610 1.00 35.31 H new ATOM 0 HB2 ARG A 49 0.472 5.167 -32.041 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -1.129 4.540 -32.376 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -1.963 6.776 -31.255 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -0.331 7.338 -31.558 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -2.387 6.418 -33.591 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -1.670 8.009 -33.435 1.00 61.13 H new ATOM 0 HE ARG A 49 0.124 5.721 -34.093 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -1.352 8.818 -34.953 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -0.458 8.950 -36.471 1.00 24.55 H new ATOM 0 HH21 ARG A 49 1.204 5.870 -36.085 1.00 74.33 H new ATOM 0 HH22 ARG A 49 0.978 7.293 -37.107 1.00 74.33 H new ATOM 720 N ALA A 50 -2.666 3.319 -30.415 1.00 72.03 N ATOM 721 CA ALA A 50 -4.046 2.936 -30.125 1.00 51.03 C ATOM 722 C ALA A 50 -4.244 2.741 -28.621 1.00 12.03 C ATOM 723 O ALA A 50 -5.301 3.045 -28.076 1.00 12.24 O ATOM 724 CB ALA A 50 -4.417 1.667 -30.881 1.00 12.12 C ATOM 0 H ALA A 50 -2.160 2.657 -31.004 1.00 72.03 H new ATOM 0 HA ALA A 50 -4.703 3.740 -30.457 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -5.448 1.396 -30.653 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -4.315 1.839 -31.953 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -3.754 0.856 -30.579 1.00 12.12 H new ATOM 730 N ALA A 51 -3.200 2.257 -27.960 1.00 52.32 N ATOM 731 CA ALA A 51 -3.237 1.986 -26.526 1.00 4.44 C ATOM 732 C ALA A 51 -3.378 3.282 -25.725 1.00 42.22 C ATOM 733 O ALA A 51 -4.123 3.345 -24.722 1.00 11.11 O ATOM 734 CB ALA A 51 -1.972 1.242 -26.122 1.00 13.05 C ATOM 0 H ALA A 51 -2.305 2.041 -28.400 1.00 52.32 H new ATOM 0 HA ALA A 51 -4.107 1.367 -26.306 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -1.996 1.038 -25.052 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -1.913 0.301 -26.670 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -1.100 1.853 -26.355 1.00 13.05 H new ATOM 740 N CYS A 52 -2.622 4.297 -26.166 1.00 32.44 N ATOM 741 CA CYS A 52 -2.708 5.644 -25.600 1.00 51.42 C ATOM 742 C CYS A 52 -3.993 6.351 -26.043 1.00 23.32 C ATOM 743 O CYS A 52 -4.593 7.110 -25.278 1.00 3.22 O ATOM 744 CB CYS A 52 -1.474 6.480 -25.985 1.00 61.32 C ATOM 745 SG CYS A 52 -1.271 6.776 -27.756 1.00 33.32 S ATOM 0 H CYS A 52 -1.940 4.206 -26.919 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.733 5.545 -24.515 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -1.533 7.442 -25.476 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -0.582 5.976 -25.612 1.00 61.32 H new ATOM 0 HG CYS A 52 -2.178 6.116 -28.413 1.00 33.32 H new ATOM 751 N LEU A 53 -4.411 6.097 -27.283 1.00 43.35 N ATOM 752 CA LEU A 53 -5.629 6.702 -27.828 1.00 74.32 C ATOM 753 C LEU A 53 -6.848 6.207 -27.066 1.00 2.01 C ATOM 754 O LEU A 53 -7.819 6.941 -26.886 1.00 41.12 O ATOM 755 CB LEU A 53 -5.788 6.395 -29.327 1.00 44.01 C ATOM 756 CG LEU A 53 -4.836 7.155 -30.266 1.00 62.22 C ATOM 757 CD1 LEU A 53 -5.052 6.725 -31.715 1.00 70.12 C ATOM 758 CD2 LEU A 53 -5.012 8.666 -30.119 1.00 15.11 C ATOM 0 H LEU A 53 -3.925 5.476 -27.930 1.00 43.35 H new ATOM 0 HA LEU A 53 -5.544 7.782 -27.711 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -5.641 5.326 -29.478 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -6.814 6.620 -29.619 1.00 44.01 H new ATOM 0 HG LEU A 53 -3.813 6.906 -29.983 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -4.369 7.274 -32.363 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -4.861 5.656 -31.810 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -6.080 6.937 -32.008 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -4.327 9.179 -30.794 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -6.038 8.939 -30.367 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -4.797 8.959 -29.091 1.00 15.11 H new ATOM 770 N GLU A 54 -6.803 4.955 -26.640 1.00 54.41 N ATOM 771 CA GLU A 54 -7.844 4.409 -25.788 1.00 14.33 C ATOM 772 C GLU A 54 -7.669 4.898 -24.346 1.00 52.22 C ATOM 773 O GLU A 54 -8.659 5.192 -23.674 1.00 22.30 O ATOM 774 CB GLU A 54 -7.876 2.873 -25.876 1.00 0.25 C ATOM 775 CG GLU A 54 -8.979 2.319 -26.787 1.00 41.53 C ATOM 776 CD GLU A 54 -8.918 2.846 -28.216 1.00 73.12 C ATOM 777 OE1 GLU A 54 -9.472 3.937 -28.484 1.00 65.32 O ATOM 778 OE2 GLU A 54 -8.344 2.158 -29.086 1.00 55.44 O ATOM 0 H GLU A 54 -6.057 4.299 -26.871 1.00 54.41 H new ATOM 0 HA GLU A 54 -8.810 4.770 -26.142 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -6.910 2.521 -26.238 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -8.009 2.465 -24.874 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -8.909 1.231 -26.807 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -9.950 2.568 -26.359 1.00 41.53 H new ATOM 785 N TYR A 55 -6.411 5.020 -23.877 1.00 63.34 N ATOM 786 CA TYR A 55 -6.155 5.582 -22.537 1.00 53.30 C ATOM 787 C TYR A 55 -6.957 6.865 -22.280 1.00 12.43 C ATOM 788 O TYR A 55 -7.525 7.022 -21.209 1.00 25.40 O ATOM 789 CB TYR A 55 -4.661 5.878 -22.313 1.00 54.33 C ATOM 790 CG TYR A 55 -4.406 6.846 -21.167 1.00 33.53 C ATOM 791 CD1 TYR A 55 -4.635 6.467 -19.848 1.00 42.04 C ATOM 792 CD2 TYR A 55 -3.963 8.144 -21.406 1.00 54.33 C ATOM 793 CE1 TYR A 55 -4.426 7.349 -18.806 1.00 5.14 C ATOM 794 CE2 TYR A 55 -3.747 9.029 -20.367 1.00 14.43 C ATOM 795 CZ TYR A 55 -3.983 8.627 -19.070 1.00 71.24 C ATOM 796 OH TYR A 55 -3.773 9.508 -18.035 1.00 1.32 O ATOM 0 H TYR A 55 -5.575 4.744 -24.392 1.00 63.34 H new ATOM 0 HA TYR A 55 -6.480 4.816 -21.833 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -4.138 4.943 -22.113 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -4.238 6.290 -23.229 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -4.982 5.467 -19.635 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -3.785 8.465 -22.422 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -4.609 7.038 -17.788 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -3.395 10.030 -20.570 1.00 14.43 H new ATOM 0 HH TYR A 55 -3.460 10.365 -18.393 1.00 1.32 H new ATOM 806 N ILE A 56 -6.992 7.787 -23.237 1.00 72.14 N ATOM 807 CA ILE A 56 -7.676 9.063 -23.015 1.00 54.34 C ATOM 808 C ILE A 56 -9.179 8.858 -22.787 1.00 35.30 C ATOM 809 O ILE A 56 -9.782 9.512 -21.934 1.00 14.25 O ATOM 810 CB ILE A 56 -7.447 10.073 -24.176 1.00 50.34 C ATOM 811 CG1 ILE A 56 -8.236 11.371 -23.929 1.00 13.53 C ATOM 812 CG2 ILE A 56 -7.831 9.459 -25.517 1.00 54.41 C ATOM 813 CD1 ILE A 56 -7.994 12.450 -24.967 1.00 32.34 C ATOM 0 H ILE A 56 -6.565 7.682 -24.157 1.00 72.14 H new ATOM 0 HA ILE A 56 -7.236 9.491 -22.114 1.00 54.34 H new ATOM 0 HB ILE A 56 -6.385 10.316 -24.207 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -9.300 11.137 -23.905 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -7.973 11.762 -22.946 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -7.661 10.186 -26.312 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -7.222 8.573 -25.699 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -8.884 9.178 -25.500 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -8.586 13.331 -24.721 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -6.937 12.715 -24.977 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -8.285 12.081 -25.950 1.00 32.34 H new ATOM 825 N GLU A 57 -9.777 7.936 -23.534 1.00 31.32 N ATOM 826 CA GLU A 57 -11.215 7.693 -23.443 1.00 13.01 C ATOM 827 C GLU A 57 -11.565 6.949 -22.149 1.00 51.21 C ATOM 828 O GLU A 57 -12.535 7.294 -21.468 1.00 71.31 O ATOM 829 CB GLU A 57 -11.699 6.917 -24.676 1.00 52.35 C ATOM 830 CG GLU A 57 -13.219 6.899 -24.831 1.00 14.33 C ATOM 831 CD GLU A 57 -13.686 6.190 -26.098 1.00 72.01 C ATOM 832 OE1 GLU A 57 -13.196 6.523 -27.199 1.00 43.21 O ATOM 833 OE2 GLU A 57 -14.568 5.313 -26.006 1.00 53.13 O ATOM 0 H GLU A 57 -9.291 7.345 -24.208 1.00 31.32 H new ATOM 0 HA GLU A 57 -11.729 8.654 -23.418 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -11.257 7.358 -25.569 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -11.336 5.891 -24.614 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -13.660 6.408 -23.964 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -13.589 7.924 -24.839 1.00 14.33 H new ATOM 840 N GLU A 58 -10.760 5.941 -21.815 1.00 12.22 N ATOM 841 CA GLU A 58 -10.978 5.114 -20.620 1.00 60.15 C ATOM 842 C GLU A 58 -10.525 5.831 -19.342 1.00 33.10 C ATOM 843 O GLU A 58 -11.189 5.756 -18.305 1.00 31.32 O ATOM 844 CB GLU A 58 -10.238 3.779 -20.776 1.00 74.11 C ATOM 845 CG GLU A 58 -10.889 2.839 -21.786 1.00 63.14 C ATOM 846 CD GLU A 58 -12.349 2.550 -21.453 1.00 0.13 C ATOM 847 OE1 GLU A 58 -12.617 2.079 -20.328 1.00 52.44 O ATOM 848 OE2 GLU A 58 -13.230 2.810 -22.306 1.00 74.42 O ATOM 0 H GLU A 58 -9.941 5.672 -22.360 1.00 12.22 H new ATOM 0 HA GLU A 58 -12.048 4.929 -20.526 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -9.211 3.975 -21.083 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -10.191 3.283 -19.807 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -10.826 3.279 -22.781 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -10.334 1.902 -21.817 1.00 63.14 H new ATOM 855 N HIS A 59 -9.381 6.508 -19.437 1.00 11.51 N ATOM 856 CA HIS A 59 -8.811 7.340 -18.358 1.00 45.14 C ATOM 857 C HIS A 59 -8.014 6.529 -17.332 1.00 52.43 C ATOM 858 O HIS A 59 -7.306 7.115 -16.509 1.00 13.30 O ATOM 859 CB HIS A 59 -9.883 8.185 -17.645 1.00 40.10 C ATOM 860 CG HIS A 59 -10.504 9.230 -18.517 1.00 63.15 C ATOM 861 ND1 HIS A 59 -9.947 10.473 -18.713 1.00 32.20 N ATOM 862 CD2 HIS A 59 -11.636 9.208 -19.251 1.00 71.52 C ATOM 863 CE1 HIS A 59 -10.710 11.168 -19.532 1.00 40.20 C ATOM 864 NE2 HIS A 59 -11.743 10.424 -19.874 1.00 25.42 N ATOM 0 H HIS A 59 -8.807 6.498 -20.280 1.00 11.51 H new ATOM 0 HA HIS A 59 -8.115 8.014 -18.857 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -10.665 7.524 -17.272 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -9.434 8.668 -16.777 1.00 40.10 H new ATOM 0 HD2 HIS A 59 -12.330 8.384 -19.332 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -10.521 12.177 -19.867 1.00 40.20 H new ATOM 0 HE2 HIS A 59 -12.498 10.707 -20.499 1.00 25.42 H new