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= 0.0826 K(o=-0.052,f=-4.3!) USER MOD Set 1.2: A 26 GLN : amide:sc= -0.135 K(o=-0.052,f=-3.1) USER MOD Single : A 27 HIS : no HD1:sc= -0.445 X(o=-0.44,f=-0.27) USER MOD Single : A 28 SER OG : rot 31:sc= 0.118 USER MOD Single : A 44 HIS : no HD1:sc= -0.92 K(o=-0.92,f=-3!) USER MOD Single : A 52 CYS SG : rot -22:sc= 0.00363 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -2.511 2.911 -23.264 1.00 33.31 N ATOM 206 CA PHE A 17 -1.223 3.620 -23.231 1.00 3.42 C ATOM 207 C PHE A 17 -0.526 3.396 -21.891 1.00 71.15 C ATOM 208 O PHE A 17 -0.832 2.443 -21.169 1.00 4.05 O ATOM 209 CB PHE A 17 -1.393 5.126 -23.494 1.00 25.25 C ATOM 210 CG PHE A 17 -1.867 5.967 -22.324 1.00 23.11 C ATOM 211 CD1 PHE A 17 -2.809 5.493 -21.424 1.00 74.21 C ATOM 212 CD2 PHE A 17 -1.360 7.248 -22.137 1.00 3.25 C ATOM 213 CE1 PHE A 17 -3.233 6.277 -20.366 1.00 70.22 C ATOM 214 CE2 PHE A 17 -1.782 8.034 -21.084 1.00 25.21 C ATOM 215 CZ PHE A 17 -2.719 7.549 -20.197 1.00 45.40 C ATOM 0 HA PHE A 17 -0.604 3.211 -24.030 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -0.437 5.523 -23.835 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -2.101 5.252 -24.314 1.00 25.25 H new ATOM 0 HD1 PHE A 17 -3.216 4.501 -21.550 1.00 74.21 H new ATOM 0 HD2 PHE A 17 -0.624 7.634 -22.827 1.00 3.25 H new ATOM 0 HE1 PHE A 17 -3.966 5.895 -19.671 1.00 70.22 H new ATOM 0 HE2 PHE A 17 -1.379 9.028 -20.955 1.00 25.21 H new ATOM 0 HZ PHE A 17 -3.051 8.162 -19.372 1.00 45.40 H new ATOM 225 N PHE A 18 0.382 4.293 -21.540 1.00 10.51 N ATOM 226 CA PHE A 18 1.293 4.075 -20.440 1.00 50.04 C ATOM 227 C PHE A 18 1.149 5.191 -19.432 1.00 10.14 C ATOM 228 O PHE A 18 1.055 6.369 -19.785 1.00 64.22 O ATOM 229 CB PHE A 18 2.730 4.044 -20.963 1.00 0.03 C ATOM 230 CG PHE A 18 3.148 5.294 -21.706 1.00 53.34 C ATOM 231 CD1 PHE A 18 2.772 5.490 -23.030 1.00 61.11 C ATOM 232 CD2 PHE A 18 3.914 6.266 -21.082 1.00 52.42 C ATOM 233 CE1 PHE A 18 3.154 6.631 -23.711 1.00 74.44 C ATOM 234 CE2 PHE A 18 4.297 7.407 -21.762 1.00 42.02 C ATOM 235 CZ PHE A 18 3.915 7.590 -23.076 1.00 11.54 C ATOM 0 H PHE A 18 0.504 5.189 -22.012 1.00 10.51 H new ATOM 0 HA PHE A 18 1.059 3.123 -19.963 1.00 50.04 H new ATOM 0 HB2 PHE A 18 3.407 3.891 -20.123 1.00 0.03 H new ATOM 0 HB3 PHE A 18 2.845 3.186 -21.625 1.00 0.03 H new ATOM 0 HD1 PHE A 18 2.175 4.743 -23.532 1.00 61.11 H new ATOM 0 HD2 PHE A 18 4.215 6.131 -20.054 1.00 52.42 H new ATOM 0 HE1 PHE A 18 2.857 6.771 -24.740 1.00 74.44 H new ATOM 0 HE2 PHE A 18 4.896 8.156 -21.265 1.00 42.02 H new ATOM 0 HZ PHE A 18 4.212 8.483 -23.606 1.00 11.54 H new ATOM 245 N VAL A 19 1.115 4.798 -18.169 1.00 64.01 N ATOM 246 CA VAL A 19 0.727 5.694 -17.095 1.00 61.04 C ATOM 247 C VAL A 19 1.681 5.532 -15.923 1.00 43.40 C ATOM 248 O VAL A 19 1.982 4.407 -15.510 1.00 52.44 O ATOM 249 CB VAL A 19 -0.725 5.418 -16.612 1.00 53.32 C ATOM 250 CG1 VAL A 19 -1.196 6.508 -15.652 1.00 65.33 C ATOM 251 CG2 VAL A 19 -1.695 5.271 -17.789 1.00 2.33 C ATOM 0 H VAL A 19 1.354 3.855 -17.862 1.00 64.01 H new ATOM 0 HA VAL A 19 0.771 6.712 -17.481 1.00 61.04 H new ATOM 0 HB VAL A 19 -0.716 4.469 -16.075 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -2.214 6.293 -15.328 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.538 6.537 -14.784 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -1.173 7.473 -16.158 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -2.699 5.079 -17.411 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -1.697 6.190 -18.375 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -1.379 4.439 -18.419 1.00 2.33 H new ATOM 261 N LEU A 20 2.162 6.649 -15.406 1.00 71.33 N ATOM 262 CA LEU A 20 3.089 6.653 -14.287 1.00 52.24 C ATOM 263 C LEU A 20 2.511 7.431 -13.111 1.00 2.41 C ATOM 264 O LEU A 20 1.799 8.421 -13.296 1.00 61.32 O ATOM 265 CB LEU A 20 4.421 7.286 -14.701 1.00 34.34 C ATOM 266 CG LEU A 20 5.540 7.181 -13.653 1.00 23.03 C ATOM 267 CD1 LEU A 20 5.996 5.733 -13.507 1.00 45.00 C ATOM 268 CD2 LEU A 20 6.716 8.089 -14.012 1.00 31.20 C ATOM 0 H LEU A 20 1.921 7.579 -15.750 1.00 71.33 H new ATOM 0 HA LEU A 20 3.255 5.619 -13.985 1.00 52.24 H new ATOM 0 HB2 LEU A 20 4.761 6.813 -15.623 1.00 34.34 H new ATOM 0 HB3 LEU A 20 4.252 8.339 -14.927 1.00 34.34 H new ATOM 0 HG LEU A 20 5.143 7.516 -12.695 1.00 23.03 H new ATOM 0 HD11 LEU A 20 6.789 5.675 -12.761 1.00 45.00 H new ATOM 0 HD12 LEU A 20 5.154 5.117 -13.191 1.00 45.00 H new ATOM 0 HD13 LEU A 20 6.371 5.371 -14.464 1.00 45.00 H new ATOM 0 HD21 LEU A 20 7.493 7.995 -13.254 1.00 31.20 H new ATOM 0 HD22 LEU A 20 7.118 7.797 -14.982 1.00 31.20 H new ATOM 0 HD23 LEU A 20 6.376 9.124 -14.057 1.00 31.20 H new ATOM 280 N VAL A 21 2.814 6.970 -11.906 1.00 52.14 N ATOM 281 CA VAL A 21 2.515 7.718 -10.695 1.00 71.23 C ATOM 282 C VAL A 21 3.812 7.955 -9.931 1.00 12.22 C ATOM 283 O VAL A 21 4.537 7.010 -9.623 1.00 72.33 O ATOM 284 CB VAL A 21 1.503 6.971 -9.785 1.00 12.52 C ATOM 285 CG1 VAL A 21 1.233 7.755 -8.499 1.00 73.44 C ATOM 286 CG2 VAL A 21 0.197 6.705 -10.534 1.00 14.24 C ATOM 0 H VAL A 21 3.271 6.073 -11.741 1.00 52.14 H new ATOM 0 HA VAL A 21 2.058 8.665 -10.982 1.00 71.23 H new ATOM 0 HB VAL A 21 1.946 6.014 -9.510 1.00 12.52 H new ATOM 0 HG11 VAL A 21 0.521 7.207 -7.882 1.00 73.44 H new ATOM 0 HG12 VAL A 21 2.165 7.884 -7.949 1.00 73.44 H new ATOM 0 HG13 VAL A 21 0.820 8.732 -8.749 1.00 73.44 H new ATOM 0 HG21 VAL A 21 -0.498 6.181 -9.878 1.00 14.24 H new ATOM 0 HG22 VAL A 21 -0.243 7.652 -10.846 1.00 14.24 H new ATOM 0 HG23 VAL A 21 0.400 6.092 -11.412 1.00 14.24 H new ATOM 296 N ASN A 22 4.098 9.212 -9.624 1.00 5.53 N ATOM 297 CA ASN A 22 5.317 9.570 -8.903 1.00 74.14 C ATOM 298 C ASN A 22 5.109 9.370 -7.401 1.00 13.30 C ATOM 299 O ASN A 22 3.970 9.254 -6.948 1.00 42.42 O ATOM 300 CB ASN A 22 5.701 11.030 -9.217 1.00 33.32 C ATOM 301 CG ASN A 22 7.003 11.471 -8.559 1.00 72.42 C ATOM 302 OD1 ASN A 22 7.875 10.656 -8.272 1.00 41.10 O ATOM 303 ND2 ASN A 22 7.151 12.770 -8.340 1.00 14.32 N ATOM 0 H ASN A 22 3.502 10.005 -9.863 1.00 5.53 H new ATOM 0 HA ASN A 22 6.133 8.924 -9.225 1.00 74.14 H new ATOM 0 HB2 ASN A 22 5.790 11.150 -10.297 1.00 33.32 H new ATOM 0 HB3 ASN A 22 4.896 11.688 -8.889 1.00 33.32 H new ATOM 0 HD21 ASN A 22 8.011 13.122 -7.920 1.00 14.32 H new ATOM 0 HD22 ASN A 22 6.404 13.418 -8.592 1.00 14.32 H new ATOM 310 N ASP A 23 6.201 9.324 -6.637 1.00 70.14 N ATOM 311 CA ASP A 23 6.130 9.148 -5.181 1.00 12.10 C ATOM 312 C ASP A 23 5.285 10.252 -4.543 1.00 71.41 C ATOM 313 O ASP A 23 4.601 10.028 -3.543 1.00 71.12 O ATOM 314 CB ASP A 23 7.537 9.134 -4.565 1.00 34.54 C ATOM 315 CG ASP A 23 7.512 8.960 -3.051 1.00 42.35 C ATOM 316 OD1 ASP A 23 7.184 7.847 -2.580 1.00 1.54 O ATOM 317 OD2 ASP A 23 7.816 9.935 -2.324 1.00 24.14 O ATOM 0 H ASP A 23 7.150 9.406 -7.002 1.00 70.14 H new ATOM 0 HA ASP A 23 5.655 8.188 -4.981 1.00 12.10 H new ATOM 0 HB2 ASP A 23 8.117 8.325 -5.010 1.00 34.54 H new ATOM 0 HB3 ASP A 23 8.047 10.065 -4.812 1.00 34.54 H new ATOM 322 N GLU A 24 5.307 11.437 -5.156 1.00 62.34 N ATOM 323 CA GLU A 24 4.488 12.564 -4.701 1.00 11.53 C ATOM 324 C GLU A 24 3.036 12.401 -5.187 1.00 61.53 C ATOM 325 O GLU A 24 2.251 13.352 -5.198 1.00 72.22 O ATOM 326 CB GLU A 24 5.092 13.888 -5.196 1.00 73.32 C ATOM 327 CG GLU A 24 4.471 15.128 -4.557 1.00 13.22 C ATOM 328 CD GLU A 24 5.075 16.423 -5.067 1.00 2.14 C ATOM 329 OE1 GLU A 24 4.716 16.850 -6.183 1.00 11.22 O ATOM 330 OE2 GLU A 24 5.911 17.021 -4.352 1.00 51.24 O ATOM 0 H GLU A 24 5.885 11.642 -5.971 1.00 62.34 H new ATOM 0 HA GLU A 24 4.478 12.580 -3.611 1.00 11.53 H new ATOM 0 HB2 GLU A 24 6.163 13.885 -4.995 1.00 73.32 H new ATOM 0 HB3 GLU A 24 4.971 13.949 -6.278 1.00 73.32 H new ATOM 0 HG2 GLU A 24 3.399 15.132 -4.752 1.00 13.22 H new ATOM 0 HG3 GLU A 24 4.598 15.075 -3.476 1.00 13.22 H new ATOM 337 N GLU A 25 2.702 11.176 -5.596 1.00 62.13 N ATOM 338 CA GLU A 25 1.339 10.794 -5.963 1.00 0.22 C ATOM 339 C GLU A 25 0.863 11.541 -7.209 1.00 61.13 C ATOM 340 O GLU A 25 -0.339 11.699 -7.436 1.00 70.13 O ATOM 341 CB GLU A 25 0.397 11.026 -4.771 1.00 4.34 C ATOM 342 CG GLU A 25 0.898 10.365 -3.489 1.00 45.50 C ATOM 343 CD GLU A 25 -0.027 10.570 -2.307 1.00 73.30 C ATOM 344 OE1 GLU A 25 -0.169 11.724 -1.847 1.00 32.12 O ATOM 345 OE2 GLU A 25 -0.600 9.575 -1.818 1.00 62.44 O ATOM 0 H GLU A 25 3.376 10.415 -5.682 1.00 62.13 H new ATOM 0 HA GLU A 25 1.330 9.733 -6.212 1.00 0.22 H new ATOM 0 HB2 GLU A 25 0.286 12.097 -4.604 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -0.592 10.637 -5.013 1.00 4.34 H new ATOM 0 HG2 GLU A 25 1.021 9.296 -3.664 1.00 45.50 H new ATOM 0 HG3 GLU A 25 1.883 10.763 -3.244 1.00 45.50 H new ATOM 352 N GLN A 26 1.820 11.974 -8.025 1.00 10.22 N ATOM 353 CA GLN A 26 1.523 12.654 -9.285 1.00 54.01 C ATOM 354 C GLN A 26 1.134 11.634 -10.353 1.00 30.13 C ATOM 355 O GLN A 26 1.916 10.738 -10.668 1.00 21.03 O ATOM 356 CB GLN A 26 2.740 13.451 -9.771 1.00 31.13 C ATOM 357 CG GLN A 26 3.232 14.515 -8.797 1.00 12.34 C ATOM 358 CD GLN A 26 4.479 15.214 -9.306 1.00 24.51 C ATOM 359 OE1 GLN A 26 5.278 14.622 -10.032 1.00 3.34 O ATOM 360 NE2 GLN A 26 4.670 16.463 -8.916 1.00 4.44 N ATOM 0 H GLN A 26 2.816 11.865 -7.835 1.00 10.22 H new ATOM 0 HA GLN A 26 0.694 13.340 -9.112 1.00 54.01 H new ATOM 0 HB2 GLN A 26 3.556 12.757 -9.972 1.00 31.13 H new ATOM 0 HB3 GLN A 26 2.489 13.931 -10.717 1.00 31.13 H new ATOM 0 HG2 GLN A 26 2.444 15.251 -8.634 1.00 12.34 H new ATOM 0 HG3 GLN A 26 3.442 14.054 -7.832 1.00 12.34 H new ATOM 0 HE21 GLN A 26 3.985 16.920 -8.314 1.00 4.44 H new ATOM 0 HE22 GLN A 26 5.502 16.970 -9.217 1.00 4.44 H new ATOM 369 N HIS A 27 -0.066 11.772 -10.903 1.00 62.23 N ATOM 370 CA HIS A 27 -0.532 10.883 -11.965 1.00 32.31 C ATOM 371 C HIS A 27 -0.353 11.548 -13.328 1.00 32.43 C ATOM 372 O HIS A 27 -0.954 12.586 -13.602 1.00 70.43 O ATOM 373 CB HIS A 27 -2.002 10.484 -11.739 1.00 4.31 C ATOM 374 CG HIS A 27 -2.943 11.644 -11.572 1.00 71.13 C ATOM 375 ND1 HIS A 27 -3.258 12.187 -10.343 1.00 63.43 N ATOM 376 CD2 HIS A 27 -3.647 12.358 -12.484 1.00 74.11 C ATOM 377 CE1 HIS A 27 -4.110 13.181 -10.508 1.00 60.13 C ATOM 378 NE2 HIS A 27 -4.363 13.306 -11.796 1.00 72.25 N ATOM 0 H HIS A 27 -0.736 12.491 -10.632 1.00 62.23 H new ATOM 0 HA HIS A 27 0.069 9.974 -11.943 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -2.336 9.880 -12.583 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -2.062 9.853 -10.852 1.00 4.31 H new ATOM 0 HD2 HIS A 27 -3.645 12.209 -13.554 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -4.529 13.790 -9.721 1.00 60.13 H new ATOM 0 HE2 HIS A 27 -4.989 13.995 -12.213 1.00 72.25 H new ATOM 387 N SER A 28 0.484 10.953 -14.172 1.00 43.31 N ATOM 388 CA SER A 28 0.777 11.501 -15.491 1.00 70.43 C ATOM 389 C SER A 28 1.486 10.444 -16.340 1.00 3.04 C ATOM 390 O SER A 28 1.460 9.260 -16.006 1.00 45.11 O ATOM 391 CB SER A 28 1.647 12.765 -15.348 1.00 24.32 C ATOM 392 OG SER A 28 1.802 13.439 -16.589 1.00 33.21 O ATOM 0 H SER A 28 0.975 10.084 -13.963 1.00 43.31 H new ATOM 0 HA SER A 28 -0.152 11.778 -15.988 1.00 70.43 H new ATOM 0 HB2 SER A 28 1.193 13.439 -14.622 1.00 24.32 H new ATOM 0 HB3 SER A 28 2.627 12.490 -14.958 1.00 24.32 H new ATOM 0 HG SER A 28 1.002 13.301 -17.138 1.00 33.21 H new ATOM 398 N LEU A 29 2.106 10.866 -17.436 1.00 3.41 N ATOM 399 CA LEU A 29 2.878 9.960 -18.287 1.00 62.52 C ATOM 400 C LEU A 29 4.369 10.249 -18.127 1.00 23.32 C ATOM 401 O LEU A 29 4.750 11.215 -17.459 1.00 31.35 O ATOM 402 CB LEU A 29 2.460 10.070 -19.768 1.00 32.03 C ATOM 403 CG LEU A 29 2.789 11.398 -20.483 1.00 23.25 C ATOM 404 CD1 LEU A 29 2.566 11.263 -21.987 1.00 5.44 C ATOM 405 CD2 LEU A 29 1.956 12.554 -19.925 1.00 25.14 C ATOM 0 H LEU A 29 2.090 11.833 -17.759 1.00 3.41 H new ATOM 0 HA LEU A 29 2.671 8.938 -17.969 1.00 62.52 H new ATOM 0 HB2 LEU A 29 2.938 9.260 -20.318 1.00 32.03 H new ATOM 0 HB3 LEU A 29 1.384 9.907 -19.831 1.00 32.03 H new ATOM 0 HG LEU A 29 3.840 11.623 -20.300 1.00 23.25 H new ATOM 0 HD11 LEU A 29 2.802 12.208 -22.476 1.00 5.44 H new ATOM 0 HD12 LEU A 29 3.212 10.479 -22.382 1.00 5.44 H new ATOM 0 HD13 LEU A 29 1.524 11.006 -22.179 1.00 5.44 H new ATOM 0 HD21 LEU A 29 2.212 13.474 -20.450 1.00 25.14 H new ATOM 0 HD22 LEU A 29 0.896 12.340 -20.065 1.00 25.14 H new ATOM 0 HD23 LEU A 29 2.165 12.673 -18.862 1.00 25.14 H new ATOM 417 N TRP A 30 5.206 9.421 -18.740 1.00 23.42 N ATOM 418 CA TRP A 30 6.656 9.538 -18.593 1.00 41.14 C ATOM 419 C TRP A 30 7.360 9.420 -19.947 1.00 34.24 C ATOM 420 O TRP A 30 6.861 8.754 -20.856 1.00 3.43 O ATOM 421 CB TRP A 30 7.178 8.469 -17.615 1.00 13.11 C ATOM 422 CG TRP A 30 6.797 7.055 -17.974 1.00 12.31 C ATOM 423 CD1 TRP A 30 5.558 6.489 -17.878 1.00 71.00 C ATOM 424 CD2 TRP A 30 7.667 6.027 -18.464 1.00 3.12 C ATOM 425 NE1 TRP A 30 5.604 5.177 -18.279 1.00 33.35 N ATOM 426 CE2 TRP A 30 6.888 4.870 -18.643 1.00 25.44 C ATOM 427 CE3 TRP A 30 9.031 5.976 -18.770 1.00 53.21 C ATOM 428 CZ2 TRP A 30 7.425 3.674 -19.111 1.00 51.20 C ATOM 429 CZ3 TRP A 30 9.565 4.789 -19.235 1.00 55.34 C ATOM 430 CH2 TRP A 30 8.763 3.652 -19.402 1.00 73.31 C ATOM 0 H TRP A 30 4.906 8.658 -19.346 1.00 23.42 H new ATOM 0 HA TRP A 30 6.879 10.525 -18.187 1.00 41.14 H new ATOM 0 HB2 TRP A 30 8.265 8.538 -17.567 1.00 13.11 H new ATOM 0 HB3 TRP A 30 6.800 8.692 -16.617 1.00 13.11 H new ATOM 0 HD1 TRP A 30 4.670 7.000 -17.536 1.00 71.00 H new ATOM 0 HE1 TRP A 30 4.811 4.536 -18.302 1.00 33.35 H new ATOM 0 HE3 TRP A 30 9.655 6.848 -18.645 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 6.809 2.796 -19.240 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 10.617 4.737 -19.473 1.00 55.34 H new ATOM 0 HH2 TRP A 30 9.209 2.739 -19.768 1.00 73.31 H new ATOM 441 N PRO A 31 8.517 10.095 -20.110 1.00 52.54 N ATOM 442 CA PRO A 31 9.323 10.006 -21.335 1.00 35.33 C ATOM 443 C PRO A 31 10.041 8.657 -21.444 1.00 43.41 C ATOM 444 O PRO A 31 10.988 8.382 -20.702 1.00 35.31 O ATOM 445 CB PRO A 31 10.327 11.156 -21.177 1.00 30.22 C ATOM 446 CG PRO A 31 10.482 11.313 -19.702 1.00 33.12 C ATOM 447 CD PRO A 31 9.129 11.010 -19.117 1.00 24.30 C ATOM 0 HA PRO A 31 8.722 10.080 -22.241 1.00 35.33 H new ATOM 0 HB2 PRO A 31 11.279 10.921 -21.654 1.00 30.22 H new ATOM 0 HB3 PRO A 31 9.957 12.072 -21.637 1.00 30.22 H new ATOM 0 HG2 PRO A 31 11.239 10.632 -19.313 1.00 33.12 H new ATOM 0 HG3 PRO A 31 10.802 12.323 -19.447 1.00 33.12 H new ATOM 0 HD2 PRO A 31 9.212 10.540 -18.137 1.00 24.30 H new ATOM 0 HD3 PRO A 31 8.536 11.916 -18.987 1.00 24.30 H new ATOM 455 N ALA A 32 9.583 7.818 -22.371 1.00 64.13 N ATOM 456 CA ALA A 32 10.109 6.461 -22.518 1.00 5.22 C ATOM 457 C ALA A 32 11.505 6.452 -23.140 1.00 54.03 C ATOM 458 O ALA A 32 12.190 5.427 -23.132 1.00 51.42 O ATOM 459 CB ALA A 32 9.154 5.619 -23.356 1.00 31.45 C ATOM 0 H ALA A 32 8.846 8.055 -23.035 1.00 64.13 H new ATOM 0 HA ALA A 32 10.194 6.031 -21.520 1.00 5.22 H new ATOM 0 HB1 ALA A 32 9.554 4.610 -23.460 1.00 31.45 H new ATOM 0 HB2 ALA A 32 8.182 5.575 -22.865 1.00 31.45 H new ATOM 0 HB3 ALA A 32 9.043 6.069 -24.343 1.00 31.45 H new ATOM 465 N PHE A 33 11.925 7.595 -23.676 1.00 65.24 N ATOM 466 CA PHE A 33 13.218 7.708 -24.352 1.00 41.30 C ATOM 467 C PHE A 33 14.231 8.435 -23.466 1.00 64.43 C ATOM 468 O PHE A 33 15.297 8.857 -23.930 1.00 54.03 O ATOM 469 CB PHE A 33 13.046 8.444 -25.691 1.00 70.23 C ATOM 470 CG PHE A 33 11.985 7.833 -26.572 1.00 14.54 C ATOM 471 CD1 PHE A 33 12.259 6.703 -27.332 1.00 21.21 C ATOM 472 CD2 PHE A 33 10.709 8.379 -26.629 1.00 34.35 C ATOM 473 CE1 PHE A 33 11.286 6.132 -28.128 1.00 25.54 C ATOM 474 CE2 PHE A 33 9.734 7.813 -27.429 1.00 3.51 C ATOM 475 CZ PHE A 33 10.022 6.689 -28.177 1.00 72.43 C ATOM 0 H PHE A 33 11.387 8.461 -23.656 1.00 65.24 H new ATOM 0 HA PHE A 33 13.599 6.705 -24.547 1.00 41.30 H new ATOM 0 HB2 PHE A 33 12.792 9.486 -25.496 1.00 70.23 H new ATOM 0 HB3 PHE A 33 13.997 8.443 -26.224 1.00 70.23 H new ATOM 0 HD1 PHE A 33 13.246 6.265 -27.300 1.00 21.21 H new ATOM 0 HD2 PHE A 33 10.476 9.255 -26.042 1.00 34.35 H new ATOM 0 HE1 PHE A 33 11.512 5.252 -28.711 1.00 25.54 H new ATOM 0 HE2 PHE A 33 8.747 8.250 -27.469 1.00 3.51 H new ATOM 0 HZ PHE A 33 9.260 6.245 -28.800 1.00 72.43 H new ATOM 485 N ALA A 34 13.899 8.563 -22.183 1.00 11.31 N ATOM 486 CA ALA A 34 14.769 9.223 -21.215 1.00 4.15 C ATOM 487 C ALA A 34 14.763 8.467 -19.887 1.00 15.35 C ATOM 488 O ALA A 34 14.088 7.441 -19.749 1.00 1.33 O ATOM 489 CB ALA A 34 14.332 10.672 -21.014 1.00 42.14 C ATOM 0 H ALA A 34 13.025 8.214 -21.788 1.00 11.31 H new ATOM 0 HA ALA A 34 15.788 9.221 -21.603 1.00 4.15 H new ATOM 0 HB1 ALA A 34 14.989 11.153 -20.290 1.00 42.14 H new ATOM 0 HB2 ALA A 34 14.388 11.204 -21.964 1.00 42.14 H new ATOM 0 HB3 ALA A 34 13.307 10.695 -20.645 1.00 42.14 H new ATOM 495 N ASP A 35 15.521 8.968 -18.915 1.00 65.10 N ATOM 496 CA ASP A 35 15.588 8.344 -17.595 1.00 21.44 C ATOM 497 C ASP A 35 14.369 8.719 -16.768 1.00 35.34 C ATOM 498 O ASP A 35 14.130 9.901 -16.495 1.00 10.32 O ATOM 499 CB ASP A 35 16.859 8.759 -16.837 1.00 10.33 C ATOM 500 CG ASP A 35 18.089 7.971 -17.255 1.00 71.31 C ATOM 501 OD1 ASP A 35 18.178 6.773 -16.907 1.00 62.15 O ATOM 502 OD2 ASP A 35 18.985 8.551 -17.906 1.00 74.13 O ATOM 0 H ASP A 35 16.097 9.804 -19.016 1.00 65.10 H new ATOM 0 HA ASP A 35 15.612 7.265 -17.748 1.00 21.44 H new ATOM 0 HB2 ASP A 35 17.042 9.821 -17.002 1.00 10.33 H new ATOM 0 HB3 ASP A 35 16.696 8.626 -15.767 1.00 10.33 H new ATOM 507 N VAL A 36 13.599 7.711 -16.384 1.00 51.02 N ATOM 508 CA VAL A 36 12.474 7.894 -15.480 1.00 14.20 C ATOM 509 C VAL A 36 12.926 7.569 -14.044 1.00 74.22 C ATOM 510 O VAL A 36 13.208 6.416 -13.716 1.00 4.35 O ATOM 511 CB VAL A 36 11.257 7.024 -15.915 1.00 52.15 C ATOM 512 CG1 VAL A 36 11.600 5.534 -15.945 1.00 54.14 C ATOM 513 CG2 VAL A 36 10.045 7.295 -15.026 1.00 3.12 C ATOM 0 H VAL A 36 13.736 6.747 -16.689 1.00 51.02 H new ATOM 0 HA VAL A 36 12.143 8.932 -15.517 1.00 14.20 H new ATOM 0 HB VAL A 36 11.000 7.313 -16.934 1.00 52.15 H new ATOM 0 HG11 VAL A 36 10.723 4.965 -16.253 1.00 54.14 H new ATOM 0 HG12 VAL A 36 12.411 5.362 -16.652 1.00 54.14 H new ATOM 0 HG13 VAL A 36 11.910 5.212 -14.951 1.00 54.14 H new ATOM 0 HG21 VAL A 36 9.209 6.675 -15.351 1.00 3.12 H new ATOM 0 HG22 VAL A 36 10.292 7.057 -13.991 1.00 3.12 H new ATOM 0 HG23 VAL A 36 9.767 8.346 -15.100 1.00 3.12 H new ATOM 523 N PRO A 37 13.021 8.593 -13.173 1.00 42.20 N ATOM 524 CA PRO A 37 13.685 8.469 -11.861 1.00 21.34 C ATOM 525 C PRO A 37 12.997 7.494 -10.904 1.00 1.14 C ATOM 526 O PRO A 37 11.940 7.797 -10.358 1.00 71.23 O ATOM 527 CB PRO A 37 13.636 9.888 -11.294 1.00 33.33 C ATOM 528 CG PRO A 37 12.507 10.556 -12.009 1.00 74.14 C ATOM 529 CD PRO A 37 12.476 9.949 -13.385 1.00 3.15 C ATOM 0 HA PRO A 37 14.691 8.065 -11.977 1.00 21.34 H new ATOM 0 HB2 PRO A 37 13.468 9.876 -10.217 1.00 33.33 H new ATOM 0 HB3 PRO A 37 14.576 10.413 -11.465 1.00 33.33 H new ATOM 0 HG2 PRO A 37 11.563 10.393 -11.488 1.00 74.14 H new ATOM 0 HG3 PRO A 37 12.660 11.634 -12.061 1.00 74.14 H new ATOM 0 HD2 PRO A 37 11.463 9.917 -13.787 1.00 3.15 H new ATOM 0 HD3 PRO A 37 13.081 10.520 -14.090 1.00 3.15 H new ATOM 537 N ALA A 38 13.641 6.349 -10.685 1.00 5.25 N ATOM 538 CA ALA A 38 13.110 5.273 -9.840 1.00 34.34 C ATOM 539 C ALA A 38 12.534 5.801 -8.517 1.00 32.33 C ATOM 540 O ALA A 38 12.975 6.833 -7.999 1.00 13.31 O ATOM 541 CB ALA A 38 14.200 4.243 -9.570 1.00 11.05 C ATOM 0 H ALA A 38 14.553 6.137 -11.090 1.00 5.25 H new ATOM 0 HA ALA A 38 12.288 4.804 -10.381 1.00 34.34 H new ATOM 0 HB1 ALA A 38 13.800 3.446 -8.942 1.00 11.05 H new ATOM 0 HB2 ALA A 38 14.545 3.822 -10.514 1.00 11.05 H new ATOM 0 HB3 ALA A 38 15.035 4.723 -9.060 1.00 11.05 H new ATOM 547 N GLY A 39 11.568 5.063 -7.971 1.00 34.21 N ATOM 548 CA GLY A 39 10.839 5.499 -6.787 1.00 13.01 C ATOM 549 C GLY A 39 9.374 5.750 -7.091 1.00 60.32 C ATOM 550 O GLY A 39 8.566 5.972 -6.185 1.00 53.32 O ATOM 0 H GLY A 39 11.273 4.157 -8.334 1.00 34.21 H new ATOM 0 HA2 GLY A 39 10.924 4.742 -6.008 1.00 13.01 H new ATOM 0 HA3 GLY A 39 11.291 6.411 -6.396 1.00 13.01 H new ATOM 554 N TRP A 40 9.038 5.702 -8.373 1.00 51.51 N ATOM 555 CA TRP A 40 7.661 5.845 -8.840 1.00 73.43 C ATOM 556 C TRP A 40 6.954 4.494 -8.859 1.00 13.52 C ATOM 557 O TRP A 40 7.526 3.472 -8.472 1.00 74.51 O ATOM 558 CB TRP A 40 7.645 6.454 -10.254 1.00 45.14 C ATOM 559 CG TRP A 40 8.747 5.940 -11.138 1.00 44.13 C ATOM 560 CD1 TRP A 40 9.827 6.647 -11.553 1.00 34.43 C ATOM 561 CD2 TRP A 40 8.887 4.623 -11.707 1.00 12.14 C ATOM 562 NE1 TRP A 40 10.650 5.860 -12.317 1.00 74.20 N ATOM 563 CE2 TRP A 40 10.090 4.615 -12.437 1.00 71.13 C ATOM 564 CE3 TRP A 40 8.119 3.452 -11.670 1.00 32.41 C ATOM 565 CZ2 TRP A 40 10.545 3.486 -13.117 1.00 14.53 C ATOM 566 CZ3 TRP A 40 8.568 2.334 -12.348 1.00 71.15 C ATOM 567 CH2 TRP A 40 9.773 2.357 -13.062 1.00 62.31 C ATOM 0 H TRP A 40 9.714 5.562 -9.124 1.00 51.51 H new ATOM 0 HA TRP A 40 7.134 6.507 -8.153 1.00 73.43 H new ATOM 0 HB2 TRP A 40 6.684 6.241 -10.723 1.00 45.14 H new ATOM 0 HB3 TRP A 40 7.728 7.538 -10.176 1.00 45.14 H new ATOM 0 HD1 TRP A 40 10.013 7.684 -11.315 1.00 34.43 H new ATOM 0 HE1 TRP A 40 11.536 6.154 -12.729 1.00 74.20 H new ATOM 0 HE3 TRP A 40 7.190 3.423 -11.120 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 11.474 3.502 -13.668 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 7.980 1.428 -12.327 1.00 71.15 H new ATOM 0 HH2 TRP A 40 10.099 1.467 -13.579 1.00 62.31 H new ATOM 578 N ARG A 41 5.708 4.504 -9.316 1.00 24.31 N ATOM 579 CA ARG A 41 4.957 3.282 -9.563 1.00 20.05 C ATOM 580 C ARG A 41 4.382 3.350 -10.978 1.00 55.23 C ATOM 581 O ARG A 41 3.694 4.313 -11.325 1.00 13.03 O ATOM 582 CB ARG A 41 3.823 3.152 -8.531 1.00 53.34 C ATOM 583 CG ARG A 41 4.293 3.268 -7.081 1.00 52.42 C ATOM 584 CD ARG A 41 3.125 3.387 -6.108 1.00 12.34 C ATOM 585 NE ARG A 41 3.585 3.639 -4.738 1.00 63.22 N ATOM 586 CZ ARG A 41 3.335 4.759 -4.051 1.00 44.45 C ATOM 587 NH1 ARG A 41 2.610 5.731 -4.593 1.00 42.12 N ATOM 588 NH2 ARG A 41 3.808 4.907 -2.822 1.00 31.14 N ATOM 0 H ARG A 41 5.191 5.358 -9.525 1.00 24.31 H new ATOM 0 HA ARG A 41 5.607 2.412 -9.470 1.00 20.05 H new ATOM 0 HB2 ARG A 41 3.078 3.924 -8.725 1.00 53.34 H new ATOM 0 HB3 ARG A 41 3.329 2.190 -8.667 1.00 53.34 H new ATOM 0 HG2 ARG A 41 4.892 2.394 -6.823 1.00 52.42 H new ATOM 0 HG3 ARG A 41 4.940 4.139 -6.979 1.00 52.42 H new ATOM 0 HD2 ARG A 41 2.467 4.196 -6.426 1.00 12.34 H new ATOM 0 HD3 ARG A 41 2.537 2.470 -6.132 1.00 12.34 H new ATOM 0 HE ARG A 41 4.132 2.911 -4.278 1.00 63.22 H new ATOM 0 HH11 ARG A 41 2.241 5.626 -5.538 1.00 42.12 H new ATOM 0 HH12 ARG A 41 2.423 6.583 -4.064 1.00 42.12 H new ATOM 0 HH21 ARG A 41 4.365 4.165 -2.397 1.00 31.14 H new ATOM 0 HH22 ARG A 41 3.615 5.762 -2.301 1.00 31.14 H new ATOM 602 N VAL A 42 4.663 2.342 -11.797 1.00 41.41 N ATOM 603 CA VAL A 42 4.192 2.331 -13.180 1.00 54.33 C ATOM 604 C VAL A 42 2.836 1.627 -13.297 1.00 41.04 C ATOM 605 O VAL A 42 2.712 0.438 -13.002 1.00 60.22 O ATOM 606 CB VAL A 42 5.236 1.694 -14.140 1.00 3.04 C ATOM 607 CG1 VAL A 42 5.554 0.255 -13.748 1.00 41.04 C ATOM 608 CG2 VAL A 42 4.761 1.775 -15.591 1.00 13.44 C ATOM 0 H VAL A 42 5.212 1.525 -11.530 1.00 41.41 H new ATOM 0 HA VAL A 42 4.061 3.369 -13.485 1.00 54.33 H new ATOM 0 HB VAL A 42 6.159 2.268 -14.051 1.00 3.04 H new ATOM 0 HG11 VAL A 42 6.287 -0.157 -14.441 1.00 41.04 H new ATOM 0 HG12 VAL A 42 5.960 0.235 -12.736 1.00 41.04 H new ATOM 0 HG13 VAL A 42 4.643 -0.342 -13.786 1.00 41.04 H new ATOM 0 HG21 VAL A 42 5.508 1.323 -16.244 1.00 13.44 H new ATOM 0 HG22 VAL A 42 3.817 1.241 -15.695 1.00 13.44 H new ATOM 0 HG23 VAL A 42 4.619 2.819 -15.870 1.00 13.44 H new ATOM 618 N VAL A 43 1.816 2.376 -13.707 1.00 12.04 N ATOM 619 CA VAL A 43 0.476 1.826 -13.878 1.00 4.12 C ATOM 620 C VAL A 43 0.396 1.019 -15.172 1.00 0.32 C ATOM 621 O VAL A 43 -0.291 -0.003 -15.244 1.00 14.03 O ATOM 622 CB VAL A 43 -0.597 2.946 -13.893 1.00 51.33 C ATOM 623 CG1 VAL A 43 -2.002 2.363 -14.039 1.00 51.05 C ATOM 624 CG2 VAL A 43 -0.490 3.808 -12.635 1.00 73.33 C ATOM 0 H VAL A 43 1.893 3.369 -13.927 1.00 12.04 H new ATOM 0 HA VAL A 43 0.276 1.172 -13.030 1.00 4.12 H new ATOM 0 HB VAL A 43 -0.412 3.581 -14.760 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -2.733 3.172 -14.046 1.00 51.05 H new ATOM 0 HG12 VAL A 43 -2.069 1.805 -14.973 1.00 51.05 H new ATOM 0 HG13 VAL A 43 -2.208 1.696 -13.202 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -1.250 4.588 -12.663 1.00 73.33 H new ATOM 0 HG22 VAL A 43 -0.641 3.185 -11.753 1.00 73.33 H new ATOM 0 HG23 VAL A 43 0.498 4.266 -12.591 1.00 73.33 H new ATOM 634 N HIS A 44 1.112 1.487 -16.185 1.00 64.55 N ATOM 635 CA HIS A 44 1.162 0.824 -17.488 1.00 44.42 C ATOM 636 C HIS A 44 2.435 1.223 -18.222 1.00 73.35 C ATOM 637 O HIS A 44 2.768 2.415 -18.276 1.00 2.12 O ATOM 638 CB HIS A 44 -0.070 1.186 -18.337 1.00 33.41 C ATOM 639 CG HIS A 44 -1.160 0.154 -18.311 1.00 64.22 C ATOM 640 ND1 HIS A 44 -2.023 -0.009 -17.250 1.00 63.31 N ATOM 641 CD2 HIS A 44 -1.530 -0.765 -19.235 1.00 24.33 C ATOM 642 CE1 HIS A 44 -2.874 -0.977 -17.524 1.00 61.35 C ATOM 643 NE2 HIS A 44 -2.598 -1.451 -18.721 1.00 12.24 N ATOM 0 H HIS A 44 1.675 2.336 -16.131 1.00 64.55 H new ATOM 0 HA HIS A 44 1.160 -0.254 -17.326 1.00 44.42 H new ATOM 0 HB2 HIS A 44 -0.475 2.135 -17.984 1.00 33.41 H new ATOM 0 HB3 HIS A 44 0.246 1.339 -19.369 1.00 33.41 H new ATOM 0 HD2 HIS A 44 -1.069 -0.927 -20.198 1.00 24.33 H new ATOM 0 HE1 HIS A 44 -3.665 -1.323 -16.876 1.00 61.35 H new ATOM 0 HE2 HIS A 44 -3.098 -2.206 -19.189 1.00 12.24 H new ATOM 652 N GLY A 45 3.137 0.217 -18.761 1.00 42.11 N ATOM 653 CA GLY A 45 4.364 0.444 -19.514 1.00 12.53 C ATOM 654 C GLY A 45 4.105 1.083 -20.865 1.00 61.03 C ATOM 655 O GLY A 45 2.962 1.117 -21.325 1.00 13.13 O ATOM 0 H GLY A 45 2.869 -0.764 -18.685 1.00 42.11 H new ATOM 0 HA2 GLY A 45 5.029 1.084 -18.934 1.00 12.53 H new ATOM 0 HA3 GLY A 45 4.880 -0.506 -19.657 1.00 12.53 H new ATOM 659 N GLU A 46 5.171 1.558 -21.511 1.00 70.20 N ATOM 660 CA GLU A 46 5.053 2.383 -22.720 1.00 12.32 C ATOM 661 C GLU A 46 4.236 1.715 -23.837 1.00 41.42 C ATOM 662 O GLU A 46 4.240 0.491 -23.998 1.00 12.04 O ATOM 663 CB GLU A 46 6.441 2.830 -23.234 1.00 10.22 C ATOM 664 CG GLU A 46 7.584 1.850 -22.969 1.00 43.31 C ATOM 665 CD GLU A 46 7.355 0.477 -23.573 1.00 74.34 C ATOM 666 OE1 GLU A 46 7.591 0.301 -24.790 1.00 5.12 O ATOM 667 OE2 GLU A 46 6.946 -0.438 -22.834 1.00 62.12 O ATOM 0 H GLU A 46 6.132 1.386 -21.217 1.00 70.20 H new ATOM 0 HA GLU A 46 4.493 3.270 -22.424 1.00 12.32 H new ATOM 0 HB2 GLU A 46 6.374 3.002 -24.308 1.00 10.22 H new ATOM 0 HB3 GLU A 46 6.690 3.786 -22.773 1.00 10.22 H new ATOM 0 HG2 GLU A 46 8.509 2.265 -23.370 1.00 43.31 H new ATOM 0 HG3 GLU A 46 7.721 1.747 -21.893 1.00 43.31 H new ATOM 674 N ALA A 47 3.535 2.558 -24.596 1.00 23.10 N ATOM 675 CA ALA A 47 2.692 2.136 -25.712 1.00 63.51 C ATOM 676 C ALA A 47 2.675 3.235 -26.774 1.00 73.41 C ATOM 677 O ALA A 47 3.339 4.262 -26.617 1.00 62.32 O ATOM 678 CB ALA A 47 1.272 1.824 -25.234 1.00 61.02 C ATOM 0 H ALA A 47 3.538 3.567 -24.450 1.00 23.10 H new ATOM 0 HA ALA A 47 3.103 1.224 -26.145 1.00 63.51 H new ATOM 0 HB1 ALA A 47 0.663 1.512 -26.082 1.00 61.02 H new ATOM 0 HB2 ALA A 47 1.304 1.022 -24.496 1.00 61.02 H new ATOM 0 HB3 ALA A 47 0.836 2.715 -24.783 1.00 61.02 H new ATOM 684 N ASP A 48 1.922 3.023 -27.847 1.00 43.44 N ATOM 685 CA ASP A 48 1.866 3.979 -28.960 1.00 51.31 C ATOM 686 C ASP A 48 0.731 4.981 -28.775 1.00 41.22 C ATOM 687 O ASP A 48 -0.109 4.836 -27.873 1.00 41.42 O ATOM 688 CB ASP A 48 1.690 3.243 -30.295 1.00 34.15 C ATOM 689 CG ASP A 48 2.880 2.361 -30.643 1.00 34.52 C ATOM 690 OD1 ASP A 48 3.838 2.865 -31.263 1.00 61.52 O ATOM 691 OD2 ASP A 48 2.862 1.159 -30.296 1.00 44.10 O ATOM 0 H ASP A 48 1.338 2.197 -27.975 1.00 43.44 H new ATOM 0 HA ASP A 48 2.810 4.524 -28.971 1.00 51.31 H new ATOM 0 HB2 ASP A 48 0.790 2.630 -30.251 1.00 34.15 H new ATOM 0 HB3 ASP A 48 1.540 3.973 -31.090 1.00 34.15 H new ATOM 696 N ARG A 49 0.690 5.993 -29.649 1.00 53.53 N ATOM 697 CA ARG A 49 -0.358 7.006 -29.588 1.00 35.31 C ATOM 698 C ARG A 49 -1.722 6.353 -29.703 1.00 63.41 C ATOM 699 O ARG A 49 -2.692 6.843 -29.137 1.00 64.05 O ATOM 700 CB ARG A 49 -0.224 8.054 -30.694 1.00 64.50 C ATOM 701 CG ARG A 49 -1.274 9.164 -30.574 1.00 25.32 C ATOM 702 CD ARG A 49 -1.462 9.925 -31.874 1.00 61.13 C ATOM 703 NE ARG A 49 -1.980 9.070 -32.942 1.00 44.12 N ATOM 704 CZ ARG A 49 -1.865 9.342 -34.240 1.00 64.24 C ATOM 705 NH1 ARG A 49 -1.214 10.425 -34.646 1.00 24.55 N ATOM 706 NH2 ARG A 49 -2.395 8.517 -35.130 1.00 74.33 N ATOM 0 H ARG A 49 1.367 6.128 -30.400 1.00 53.53 H new ATOM 0 HA ARG A 49 -0.251 7.509 -28.627 1.00 35.31 H new ATOM 0 HB2 ARG A 49 0.773 8.494 -30.656 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -0.321 7.569 -31.665 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -2.226 8.729 -30.270 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -0.976 9.859 -29.789 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -2.148 10.756 -31.711 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -0.509 10.354 -32.184 1.00 61.13 H new ATOM 0 HE ARG A 49 -2.460 8.210 -32.675 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -0.797 11.056 -33.962 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -1.130 10.626 -35.642 1.00 24.55 H new ATOM 0 HH21 ARG A 49 -2.887 7.680 -34.819 1.00 74.33 H new ATOM 0 HH22 ARG A 49 -2.311 8.719 -36.126 1.00 74.33 H new ATOM 720 N ALA A 50 -1.796 5.258 -30.451 1.00 72.03 N ATOM 721 CA ALA A 50 -3.027 4.487 -30.552 1.00 51.03 C ATOM 722 C ALA A 50 -3.530 4.153 -29.152 1.00 12.03 C ATOM 723 O ALA A 50 -4.652 4.478 -28.792 1.00 12.24 O ATOM 724 CB ALA A 50 -2.803 3.217 -31.362 1.00 12.12 C ATOM 0 H ALA A 50 -1.018 4.885 -30.996 1.00 72.03 H new ATOM 0 HA ALA A 50 -3.780 5.082 -31.070 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -3.736 2.656 -31.425 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -2.469 3.480 -32.366 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -2.043 2.605 -30.876 1.00 12.12 H new ATOM 730 N ALA A 51 -2.643 3.572 -28.350 1.00 52.32 N ATOM 731 CA ALA A 51 -2.944 3.196 -26.970 1.00 4.44 C ATOM 732 C ALA A 51 -3.241 4.433 -26.107 1.00 42.22 C ATOM 733 O ALA A 51 -4.011 4.377 -25.109 1.00 11.11 O ATOM 734 CB ALA A 51 -1.773 2.412 -26.411 1.00 13.05 C ATOM 0 H ALA A 51 -1.691 3.347 -28.639 1.00 52.32 H new ATOM 0 HA ALA A 51 -3.839 2.575 -26.954 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -1.985 2.125 -25.381 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -1.615 1.516 -27.012 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -0.875 3.030 -26.438 1.00 13.05 H new ATOM 740 N CYS A 52 -2.577 5.541 -26.473 1.00 32.44 N ATOM 741 CA CYS A 52 -2.804 6.838 -25.833 1.00 51.42 C ATOM 742 C CYS A 52 -4.206 7.339 -26.126 1.00 23.32 C ATOM 743 O CYS A 52 -4.835 7.968 -25.283 1.00 3.22 O ATOM 744 CB CYS A 52 -1.764 7.868 -26.295 1.00 61.32 C ATOM 745 SG CYS A 52 -1.948 9.498 -25.529 1.00 33.32 S ATOM 0 H CYS A 52 -1.876 5.560 -27.213 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.698 6.705 -24.756 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -0.767 7.486 -26.075 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -1.832 7.977 -27.377 1.00 61.32 H new ATOM 0 HG CYS A 52 -3.169 9.644 -25.107 1.00 33.32 H new ATOM 751 N LEU A 53 -4.679 7.074 -27.333 1.00 43.35 N ATOM 752 CA LEU A 53 -6.038 7.404 -27.711 1.00 74.32 C ATOM 753 C LEU A 53 -7.006 6.461 -27.006 1.00 2.01 C ATOM 754 O LEU A 53 -8.000 6.900 -26.444 1.00 41.12 O ATOM 755 CB LEU A 53 -6.203 7.340 -29.240 1.00 44.01 C ATOM 756 CG LEU A 53 -5.366 8.365 -30.047 1.00 62.22 C ATOM 757 CD1 LEU A 53 -5.664 8.248 -31.542 1.00 70.12 C ATOM 758 CD2 LEU A 53 -5.624 9.788 -29.553 1.00 15.11 C ATOM 0 H LEU A 53 -4.135 6.628 -28.071 1.00 43.35 H new ATOM 0 HA LEU A 53 -6.263 8.424 -27.401 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -5.937 6.337 -29.575 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -7.256 7.488 -29.480 1.00 44.01 H new ATOM 0 HG LEU A 53 -4.311 8.139 -29.891 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -5.066 8.976 -32.090 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -5.416 7.243 -31.885 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -6.722 8.441 -31.718 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -5.025 10.489 -30.135 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -6.681 10.028 -29.671 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -5.350 9.863 -28.501 1.00 15.11 H new ATOM 770 N GLU A 54 -6.675 5.166 -26.998 1.00 54.41 N ATOM 771 CA GLU A 54 -7.528 4.146 -26.381 1.00 14.33 C ATOM 772 C GLU A 54 -7.682 4.391 -24.882 1.00 52.22 C ATOM 773 O GLU A 54 -8.673 3.968 -24.288 1.00 22.30 O ATOM 774 CB GLU A 54 -6.967 2.738 -26.622 1.00 0.25 C ATOM 775 CG GLU A 54 -6.629 2.431 -28.078 1.00 41.53 C ATOM 776 CD GLU A 54 -7.818 2.511 -29.026 1.00 73.12 C ATOM 777 OE1 GLU A 54 -8.308 3.628 -29.296 1.00 55.44 O ATOM 778 OE2 GLU A 54 -8.238 1.457 -29.547 1.00 65.32 O ATOM 0 H GLU A 54 -5.819 4.799 -27.414 1.00 54.41 H new ATOM 0 HA GLU A 54 -8.510 4.217 -26.849 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -6.068 2.611 -26.019 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -7.693 2.006 -26.269 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -5.862 3.128 -28.416 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -6.199 1.431 -28.136 1.00 41.53 H new ATOM 785 N TYR A 55 -6.701 5.067 -24.266 1.00 63.34 N ATOM 786 CA TYR A 55 -6.823 5.476 -22.854 1.00 53.30 C ATOM 787 C TYR A 55 -8.197 6.106 -22.560 1.00 12.43 C ATOM 788 O TYR A 55 -8.678 6.044 -21.428 1.00 25.40 O ATOM 789 CB TYR A 55 -5.691 6.456 -22.461 1.00 54.33 C ATOM 790 CG TYR A 55 -6.132 7.880 -22.116 1.00 33.53 C ATOM 791 CD1 TYR A 55 -6.476 8.795 -23.110 1.00 54.33 C ATOM 792 CD2 TYR A 55 -6.200 8.308 -20.790 1.00 42.04 C ATOM 793 CE1 TYR A 55 -6.864 10.084 -22.797 1.00 14.43 C ATOM 794 CE2 TYR A 55 -6.587 9.599 -20.471 1.00 5.14 C ATOM 795 CZ TYR A 55 -6.921 10.482 -21.479 1.00 71.24 C ATOM 796 OH TYR A 55 -7.306 11.769 -21.169 1.00 1.32 O ATOM 0 H TYR A 55 -5.826 5.340 -24.713 1.00 63.34 H new ATOM 0 HA TYR A 55 -6.731 4.574 -22.250 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -5.160 6.043 -21.604 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -4.978 6.506 -23.284 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -6.439 8.490 -24.145 1.00 54.33 H new ATOM 0 HD2 TYR A 55 -5.946 7.620 -19.997 1.00 42.04 H new ATOM 0 HE1 TYR A 55 -7.122 10.778 -23.584 1.00 14.43 H new ATOM 0 HE2 TYR A 55 -6.627 9.914 -19.439 1.00 5.14 H new ATOM 0 HH TYR A 55 -7.295 11.888 -20.196 1.00 1.32 H new ATOM 806 N ILE A 56 -8.827 6.703 -23.577 1.00 72.14 N ATOM 807 CA ILE A 56 -10.160 7.285 -23.418 1.00 54.34 C ATOM 808 C ILE A 56 -11.165 6.205 -23.012 1.00 35.30 C ATOM 809 O ILE A 56 -11.938 6.368 -22.065 1.00 14.25 O ATOM 810 CB ILE A 56 -10.632 7.986 -24.726 1.00 50.34 C ATOM 811 CG1 ILE A 56 -11.960 8.718 -24.509 1.00 13.53 C ATOM 812 CG2 ILE A 56 -10.776 6.989 -25.880 1.00 54.41 C ATOM 813 CD1 ILE A 56 -12.354 9.594 -25.680 1.00 32.34 C ATOM 0 H ILE A 56 -8.436 6.795 -24.515 1.00 72.14 H new ATOM 0 HA ILE A 56 -10.104 8.037 -22.631 1.00 54.34 H new ATOM 0 HB ILE A 56 -9.865 8.713 -24.992 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -12.747 7.985 -24.330 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -11.887 9.333 -23.612 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -11.107 7.515 -26.776 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -9.814 6.514 -26.073 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -11.510 6.228 -25.614 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -13.303 10.085 -25.464 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -11.585 10.348 -25.845 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -12.458 8.980 -26.575 1.00 32.34 H new ATOM 825 N GLU A 57 -11.120 5.096 -23.734 1.00 31.32 N ATOM 826 CA GLU A 57 -11.987 3.952 -23.498 1.00 13.01 C ATOM 827 C GLU A 57 -11.547 3.202 -22.244 1.00 51.21 C ATOM 828 O GLU A 57 -12.367 2.684 -21.480 1.00 71.31 O ATOM 829 CB GLU A 57 -11.923 3.039 -24.726 1.00 52.35 C ATOM 830 CG GLU A 57 -12.796 1.788 -24.643 1.00 14.33 C ATOM 831 CD GLU A 57 -14.286 2.092 -24.686 1.00 72.01 C ATOM 832 OE1 GLU A 57 -14.777 2.506 -25.757 1.00 53.13 O ATOM 833 OE2 GLU A 57 -14.976 1.901 -23.664 1.00 43.21 O ATOM 0 H GLU A 57 -10.472 4.964 -24.510 1.00 31.32 H new ATOM 0 HA GLU A 57 -13.013 4.286 -23.340 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -12.219 3.613 -25.604 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.888 2.733 -24.880 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -12.544 1.122 -25.468 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -12.567 1.254 -23.721 1.00 14.33 H new ATOM 840 N GLU A 58 -10.238 3.170 -22.041 1.00 12.22 N ATOM 841 CA GLU A 58 -9.626 2.370 -20.989 1.00 60.15 C ATOM 842 C GLU A 58 -9.837 3.006 -19.609 1.00 33.10 C ATOM 843 O GLU A 58 -10.025 2.306 -18.610 1.00 31.32 O ATOM 844 CB GLU A 58 -8.129 2.225 -21.279 1.00 74.11 C ATOM 845 CG GLU A 58 -7.504 0.989 -20.661 1.00 63.14 C ATOM 846 CD GLU A 58 -7.967 -0.293 -21.339 1.00 0.13 C ATOM 847 OE1 GLU A 58 -7.316 -0.710 -22.326 1.00 74.42 O ATOM 848 OE2 GLU A 58 -8.981 -0.874 -20.898 1.00 52.44 O ATOM 0 H GLU A 58 -9.569 3.698 -22.601 1.00 12.22 H new ATOM 0 HA GLU A 58 -10.100 1.388 -20.975 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -7.978 2.196 -22.358 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -7.609 3.108 -20.908 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -6.418 1.061 -20.728 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -7.756 0.948 -19.601 1.00 63.14 H new ATOM 855 N HIS A 59 -9.799 4.340 -19.571 1.00 11.51 N ATOM 856 CA HIS A 59 -9.961 5.111 -18.330 1.00 45.14 C ATOM 857 C HIS A 59 -8.771 4.908 -17.377 1.00 52.43 C ATOM 858 O HIS A 59 -7.803 5.667 -17.428 1.00 13.30 O ATOM 859 CB HIS A 59 -11.296 4.771 -17.639 1.00 40.10 C ATOM 860 CG HIS A 59 -11.457 5.374 -16.274 1.00 63.15 C ATOM 861 ND1 HIS A 59 -11.610 4.616 -15.131 1.00 32.20 N ATOM 862 CD2 HIS A 59 -11.500 6.668 -15.874 1.00 71.52 C ATOM 863 CE1 HIS A 59 -11.734 5.416 -14.090 1.00 40.20 C ATOM 864 NE2 HIS A 59 -11.670 6.666 -14.511 1.00 25.42 N ATOM 0 H HIS A 59 -9.655 4.919 -20.398 1.00 11.51 H new ATOM 0 HA HIS A 59 -9.982 6.167 -18.599 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -12.116 5.110 -18.272 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -11.384 3.688 -17.557 1.00 40.10 H new ATOM 0 HD2 HIS A 59 -11.416 7.538 -16.508 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -11.866 5.102 -13.065 1.00 40.20 H new ATOM 0 HE2 HIS A 59 -11.736 7.495 -13.920 1.00 25.42 H new