USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=4 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= 1.25 K(o=1.4,f=-5.9!) USER MOD Set 1.2: A 26 GLN : amide:sc= 0.134 X(o=1.4,f=1) USER MOD Single : A 27 HIS : no HD1:sc= -0.0298 X(o=-0.03,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0.279 USER MOD Single : A 44 HIS : no HD1:sc= -0.225 K(o=-0.22,f=-1.1) USER MOD Single : A 52 CYS SG : rot -87:sc= -5.12! USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HE2:sc= -0.81 K(o=-0.81,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -1.959 3.461 -23.273 1.00 33.31 N ATOM 206 CA PHE A 17 -0.981 4.561 -23.282 1.00 3.42 C ATOM 207 C PHE A 17 -0.152 4.508 -21.987 1.00 71.15 C ATOM 208 O PHE A 17 -0.216 3.515 -21.259 1.00 4.05 O ATOM 209 CB PHE A 17 -1.756 5.890 -23.382 1.00 25.25 C ATOM 210 CG PHE A 17 -0.929 7.116 -23.689 1.00 23.11 C ATOM 211 CD1 PHE A 17 -0.138 7.170 -24.825 1.00 74.21 C ATOM 212 CD2 PHE A 17 -0.957 8.219 -22.846 1.00 3.25 C ATOM 213 CE1 PHE A 17 0.609 8.296 -25.114 1.00 70.22 C ATOM 214 CE2 PHE A 17 -0.213 9.346 -23.130 1.00 25.21 C ATOM 215 CZ PHE A 17 0.571 9.386 -24.265 1.00 45.40 C ATOM 0 HA PHE A 17 -0.301 4.474 -24.129 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -2.517 5.787 -24.155 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -2.279 6.055 -22.440 1.00 25.25 H new ATOM 0 HD1 PHE A 17 -0.105 6.322 -25.493 1.00 74.21 H new ATOM 0 HD2 PHE A 17 -1.569 8.195 -21.956 1.00 3.25 H new ATOM 0 HE1 PHE A 17 1.222 8.324 -26.003 1.00 70.22 H new ATOM 0 HE2 PHE A 17 -0.244 10.196 -22.465 1.00 25.21 H new ATOM 0 HZ PHE A 17 1.154 10.267 -24.489 1.00 45.40 H new ATOM 225 N PHE A 18 0.583 5.567 -21.652 1.00 10.51 N ATOM 226 CA PHE A 18 1.550 5.480 -20.564 1.00 50.04 C ATOM 227 C PHE A 18 1.282 6.546 -19.526 1.00 10.14 C ATOM 228 O PHE A 18 1.006 7.701 -19.851 1.00 64.22 O ATOM 229 CB PHE A 18 2.998 5.583 -21.085 1.00 0.03 C ATOM 230 CG PHE A 18 3.389 6.900 -21.717 1.00 53.34 C ATOM 231 CD1 PHE A 18 3.870 7.947 -20.940 1.00 52.42 C ATOM 232 CD2 PHE A 18 3.311 7.077 -23.092 1.00 61.11 C ATOM 233 CE1 PHE A 18 4.254 9.140 -21.520 1.00 42.02 C ATOM 234 CE2 PHE A 18 3.701 8.268 -23.676 1.00 74.44 C ATOM 235 CZ PHE A 18 4.171 9.301 -22.889 1.00 11.54 C ATOM 0 H PHE A 18 0.529 6.477 -22.109 1.00 10.51 H new ATOM 0 HA PHE A 18 1.434 4.502 -20.097 1.00 50.04 H new ATOM 0 HB2 PHE A 18 3.676 5.387 -20.254 1.00 0.03 H new ATOM 0 HB3 PHE A 18 3.155 4.791 -21.818 1.00 0.03 H new ATOM 0 HD1 PHE A 18 3.944 7.826 -19.869 1.00 52.42 H new ATOM 0 HD2 PHE A 18 2.941 6.274 -23.713 1.00 61.11 H new ATOM 0 HE1 PHE A 18 4.619 9.947 -20.903 1.00 42.02 H new ATOM 0 HE2 PHE A 18 3.638 8.390 -24.747 1.00 74.44 H new ATOM 0 HZ PHE A 18 4.473 10.233 -23.343 1.00 11.54 H new ATOM 245 N VAL A 19 1.355 6.128 -18.265 1.00 64.01 N ATOM 246 CA VAL A 19 0.916 6.955 -17.145 1.00 61.04 C ATOM 247 C VAL A 19 1.829 6.749 -15.934 1.00 43.40 C ATOM 248 O VAL A 19 2.123 5.607 -15.538 1.00 52.44 O ATOM 249 CB VAL A 19 -0.554 6.635 -16.735 1.00 53.32 C ATOM 250 CG1 VAL A 19 -1.023 7.569 -15.622 1.00 65.33 C ATOM 251 CG2 VAL A 19 -1.504 6.707 -17.935 1.00 2.33 C ATOM 0 H VAL A 19 1.717 5.214 -17.992 1.00 64.01 H new ATOM 0 HA VAL A 19 0.968 7.993 -17.474 1.00 61.04 H new ATOM 0 HB VAL A 19 -0.572 5.612 -16.359 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -2.051 7.327 -15.353 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.381 7.447 -14.750 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -0.972 8.601 -15.968 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -2.519 6.478 -17.610 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -1.477 7.710 -18.361 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -1.193 5.984 -18.689 1.00 2.33 H new ATOM 261 N LEU A 20 2.270 7.859 -15.353 1.00 71.33 N ATOM 262 CA LEU A 20 3.137 7.846 -14.182 1.00 52.24 C ATOM 263 C LEU A 20 2.394 8.407 -12.970 1.00 2.41 C ATOM 264 O LEU A 20 1.894 9.529 -13.010 1.00 61.32 O ATOM 265 CB LEU A 20 4.392 8.690 -14.452 1.00 34.34 C ATOM 266 CG LEU A 20 5.434 8.693 -13.326 1.00 23.03 C ATOM 267 CD1 LEU A 20 6.068 7.314 -13.185 1.00 45.00 C ATOM 268 CD2 LEU A 20 6.494 9.763 -13.571 1.00 31.20 C ATOM 0 H LEU A 20 2.035 8.795 -15.682 1.00 71.33 H new ATOM 0 HA LEU A 20 3.431 6.817 -13.975 1.00 52.24 H new ATOM 0 HB2 LEU A 20 4.866 8.325 -15.363 1.00 34.34 H new ATOM 0 HB3 LEU A 20 4.084 9.718 -14.643 1.00 34.34 H new ATOM 0 HG LEU A 20 4.930 8.933 -12.390 1.00 23.03 H new ATOM 0 HD11 LEU A 20 6.805 7.333 -12.382 1.00 45.00 H new ATOM 0 HD12 LEU A 20 5.296 6.581 -12.952 1.00 45.00 H new ATOM 0 HD13 LEU A 20 6.557 7.041 -14.120 1.00 45.00 H new ATOM 0 HD21 LEU A 20 7.222 9.746 -12.760 1.00 31.20 H new ATOM 0 HD22 LEU A 20 6.999 9.565 -14.516 1.00 31.20 H new ATOM 0 HD23 LEU A 20 6.019 10.743 -13.612 1.00 31.20 H new ATOM 280 N VAL A 21 2.313 7.627 -11.903 1.00 52.14 N ATOM 281 CA VAL A 21 1.725 8.091 -10.648 1.00 71.23 C ATOM 282 C VAL A 21 2.823 8.263 -9.600 1.00 12.22 C ATOM 283 O VAL A 21 3.992 7.989 -9.873 1.00 72.33 O ATOM 284 CB VAL A 21 0.636 7.115 -10.122 1.00 12.52 C ATOM 285 CG1 VAL A 21 -0.495 6.967 -11.140 1.00 73.44 C ATOM 286 CG2 VAL A 21 1.237 5.753 -9.774 1.00 14.24 C ATOM 0 H VAL A 21 2.648 6.664 -11.878 1.00 52.14 H new ATOM 0 HA VAL A 21 1.241 9.049 -10.839 1.00 71.23 H new ATOM 0 HB VAL A 21 0.219 7.538 -9.208 1.00 12.52 H new ATOM 0 HG11 VAL A 21 -1.246 6.279 -10.752 1.00 73.44 H new ATOM 0 HG12 VAL A 21 -0.952 7.940 -11.320 1.00 73.44 H new ATOM 0 HG13 VAL A 21 -0.094 6.576 -12.075 1.00 73.44 H new ATOM 0 HG21 VAL A 21 0.452 5.091 -9.409 1.00 14.24 H new ATOM 0 HG22 VAL A 21 1.693 5.319 -10.664 1.00 14.24 H new ATOM 0 HG23 VAL A 21 1.996 5.877 -9.001 1.00 14.24 H new ATOM 296 N ASN A 22 2.459 8.731 -8.416 1.00 5.53 N ATOM 297 CA ASN A 22 3.426 8.919 -7.337 1.00 74.14 C ATOM 298 C ASN A 22 2.789 8.601 -5.988 1.00 13.30 C ATOM 299 O ASN A 22 1.581 8.784 -5.813 1.00 42.42 O ATOM 300 CB ASN A 22 3.941 10.363 -7.357 1.00 33.32 C ATOM 301 CG ASN A 22 4.991 10.651 -6.300 1.00 72.42 C ATOM 302 OD1 ASN A 22 4.666 11.054 -5.188 1.00 41.10 O ATOM 303 ND2 ASN A 22 6.256 10.466 -6.640 1.00 14.32 N ATOM 0 H ASN A 22 1.502 8.989 -8.175 1.00 5.53 H new ATOM 0 HA ASN A 22 4.264 8.238 -7.487 1.00 74.14 H new ATOM 0 HB2 ASN A 22 4.360 10.576 -8.340 1.00 33.32 H new ATOM 0 HB3 ASN A 22 3.100 11.041 -7.215 1.00 33.32 H new ATOM 0 HD21 ASN A 22 6.998 10.660 -5.968 1.00 14.32 H new ATOM 0 HD22 ASN A 22 6.489 10.130 -7.574 1.00 14.32 H new ATOM 310 N ASP A 23 3.603 8.127 -5.042 1.00 70.14 N ATOM 311 CA ASP A 23 3.128 7.774 -3.697 1.00 12.10 C ATOM 312 C ASP A 23 2.368 8.931 -3.042 1.00 71.41 C ATOM 313 O ASP A 23 1.470 8.715 -2.223 1.00 71.12 O ATOM 314 CB ASP A 23 4.307 7.352 -2.802 1.00 34.54 C ATOM 315 CG ASP A 23 4.792 5.936 -3.087 1.00 42.35 C ATOM 316 OD1 ASP A 23 5.459 5.719 -4.121 1.00 24.14 O ATOM 317 OD2 ASP A 23 4.512 5.031 -2.269 1.00 1.54 O ATOM 0 H ASP A 23 4.602 7.977 -5.182 1.00 70.14 H new ATOM 0 HA ASP A 23 2.439 6.936 -3.806 1.00 12.10 H new ATOM 0 HB2 ASP A 23 5.133 8.049 -2.945 1.00 34.54 H new ATOM 0 HB3 ASP A 23 4.007 7.424 -1.757 1.00 34.54 H new ATOM 322 N GLU A 24 2.721 10.155 -3.423 1.00 62.34 N ATOM 323 CA GLU A 24 2.086 11.361 -2.883 1.00 11.53 C ATOM 324 C GLU A 24 0.795 11.702 -3.645 1.00 61.53 C ATOM 325 O GLU A 24 0.322 12.839 -3.599 1.00 72.22 O ATOM 326 CB GLU A 24 3.070 12.539 -2.948 1.00 73.32 C ATOM 327 CG GLU A 24 4.379 12.280 -2.207 1.00 13.22 C ATOM 328 CD GLU A 24 5.369 13.429 -2.335 1.00 2.14 C ATOM 329 OE1 GLU A 24 5.996 13.565 -3.407 1.00 51.24 O ATOM 330 OE2 GLU A 24 5.538 14.196 -1.364 1.00 11.22 O ATOM 0 H GLU A 24 3.451 10.342 -4.111 1.00 62.34 H new ATOM 0 HA GLU A 24 1.818 11.171 -1.844 1.00 11.53 H new ATOM 0 HB2 GLU A 24 3.290 12.761 -3.992 1.00 73.32 H new ATOM 0 HB3 GLU A 24 2.593 13.424 -2.528 1.00 73.32 H new ATOM 0 HG2 GLU A 24 4.165 12.107 -1.152 1.00 13.22 H new ATOM 0 HG3 GLU A 24 4.835 11.369 -2.594 1.00 13.22 H new ATOM 337 N GLU A 25 0.237 10.699 -4.335 1.00 62.13 N ATOM 338 CA GLU A 25 -1.023 10.831 -5.085 1.00 0.22 C ATOM 339 C GLU A 25 -0.861 11.688 -6.341 1.00 61.13 C ATOM 340 O GLU A 25 -1.847 12.050 -6.986 1.00 70.13 O ATOM 341 CB GLU A 25 -2.153 11.389 -4.202 1.00 4.34 C ATOM 342 CG GLU A 25 -2.659 10.407 -3.150 1.00 45.50 C ATOM 343 CD GLU A 25 -3.857 10.942 -2.381 1.00 73.30 C ATOM 344 OE1 GLU A 25 -4.850 11.348 -3.024 1.00 62.44 O ATOM 345 OE2 GLU A 25 -3.815 10.954 -1.132 1.00 32.12 O ATOM 0 H GLU A 25 0.648 9.767 -4.390 1.00 62.13 H new ATOM 0 HA GLU A 25 -1.298 9.825 -5.401 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -1.799 12.291 -3.702 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -2.986 11.685 -4.839 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -2.932 9.469 -3.634 1.00 45.50 H new ATOM 0 HG3 GLU A 25 -1.854 10.182 -2.451 1.00 45.50 H new ATOM 352 N GLN A 26 0.380 11.997 -6.695 1.00 10.22 N ATOM 353 CA GLN A 26 0.658 12.746 -7.917 1.00 54.01 C ATOM 354 C GLN A 26 0.476 11.834 -9.130 1.00 30.13 C ATOM 355 O GLN A 26 0.626 10.613 -9.020 1.00 21.03 O ATOM 356 CB GLN A 26 2.084 13.313 -7.896 1.00 31.13 C ATOM 357 CG GLN A 26 2.393 14.179 -6.682 1.00 12.34 C ATOM 358 CD GLN A 26 3.820 14.705 -6.697 1.00 24.51 C ATOM 359 OE1 GLN A 26 4.094 15.784 -7.227 1.00 3.34 O ATOM 360 NE2 GLN A 26 4.741 13.949 -6.115 1.00 4.44 N ATOM 0 H GLN A 26 1.208 11.742 -6.157 1.00 10.22 H new ATOM 0 HA GLN A 26 -0.040 13.580 -7.981 1.00 54.01 H new ATOM 0 HB2 GLN A 26 2.793 12.485 -7.928 1.00 31.13 H new ATOM 0 HB3 GLN A 26 2.242 13.903 -8.799 1.00 31.13 H new ATOM 0 HG2 GLN A 26 1.699 15.019 -6.651 1.00 12.34 H new ATOM 0 HG3 GLN A 26 2.232 13.599 -5.774 1.00 12.34 H new ATOM 0 HE21 GLN A 26 4.476 13.062 -5.687 1.00 4.44 H new ATOM 0 HE22 GLN A 26 5.714 14.255 -6.096 1.00 4.44 H new ATOM 369 N HIS A 27 0.152 12.422 -10.277 1.00 62.23 N ATOM 370 CA HIS A 27 -0.071 11.655 -11.501 1.00 32.31 C ATOM 371 C HIS A 27 0.127 12.538 -12.732 1.00 32.43 C ATOM 372 O HIS A 27 -0.373 13.661 -12.791 1.00 70.43 O ATOM 373 CB HIS A 27 -1.479 11.027 -11.508 1.00 4.31 C ATOM 374 CG HIS A 27 -2.598 12.018 -11.373 1.00 71.13 C ATOM 375 ND1 HIS A 27 -3.426 12.376 -12.417 1.00 63.43 N ATOM 376 CD2 HIS A 27 -3.030 12.721 -10.300 1.00 74.11 C ATOM 377 CE1 HIS A 27 -4.313 13.254 -11.990 1.00 60.13 C ATOM 378 NE2 HIS A 27 -4.097 13.480 -10.710 1.00 72.25 N ATOM 0 H HIS A 27 0.037 13.430 -10.386 1.00 62.23 H new ATOM 0 HA HIS A 27 0.661 10.848 -11.533 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -1.612 10.471 -12.436 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -1.547 10.307 -10.693 1.00 4.31 H new ATOM 0 HD2 HIS A 27 -2.612 12.690 -9.305 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -5.087 13.711 -12.589 1.00 60.13 H new ATOM 0 HE2 HIS A 27 -4.635 14.115 -10.120 1.00 72.25 H new ATOM 387 N SER A 28 0.859 12.011 -13.703 1.00 43.31 N ATOM 388 CA SER A 28 1.178 12.718 -14.935 1.00 70.43 C ATOM 389 C SER A 28 1.850 11.736 -15.900 1.00 3.04 C ATOM 390 O SER A 28 1.760 10.523 -15.711 1.00 45.11 O ATOM 391 CB SER A 28 2.099 13.916 -14.636 1.00 24.32 C ATOM 392 OG SER A 28 2.317 14.711 -15.792 1.00 33.21 O ATOM 0 H SER A 28 1.252 11.071 -13.657 1.00 43.31 H new ATOM 0 HA SER A 28 0.268 13.106 -15.392 1.00 70.43 H new ATOM 0 HB2 SER A 28 1.656 14.529 -13.851 1.00 24.32 H new ATOM 0 HB3 SER A 28 3.055 13.555 -14.257 1.00 24.32 H new ATOM 0 HG SER A 28 2.904 15.463 -15.566 1.00 33.21 H new ATOM 398 N LEU A 29 2.503 12.253 -16.933 1.00 3.41 N ATOM 399 CA LEU A 29 3.253 11.421 -17.873 1.00 62.52 C ATOM 400 C LEU A 29 4.736 11.422 -17.496 1.00 23.32 C ATOM 401 O LEU A 29 5.178 12.244 -16.687 1.00 31.35 O ATOM 402 CB LEU A 29 3.066 11.915 -19.321 1.00 32.03 C ATOM 403 CG LEU A 29 1.681 11.650 -19.952 1.00 23.25 C ATOM 404 CD1 LEU A 29 0.571 12.387 -19.206 1.00 5.44 C ATOM 405 CD2 LEU A 29 1.687 12.036 -21.430 1.00 25.14 C ATOM 0 H LEU A 29 2.530 13.251 -17.144 1.00 3.41 H new ATOM 0 HA LEU A 29 2.870 10.402 -17.815 1.00 62.52 H new ATOM 0 HB2 LEU A 29 3.255 12.988 -19.345 1.00 32.03 H new ATOM 0 HB3 LEU A 29 3.824 11.443 -19.946 1.00 32.03 H new ATOM 0 HG LEU A 29 1.477 10.583 -19.869 1.00 23.25 H new ATOM 0 HD11 LEU A 29 -0.388 12.176 -19.679 1.00 5.44 H new ATOM 0 HD12 LEU A 29 0.545 12.052 -18.169 1.00 5.44 H new ATOM 0 HD13 LEU A 29 0.762 13.460 -19.236 1.00 5.44 H new ATOM 0 HD21 LEU A 29 0.704 11.843 -21.860 1.00 25.14 H new ATOM 0 HD22 LEU A 29 1.925 13.095 -21.528 1.00 25.14 H new ATOM 0 HD23 LEU A 29 2.436 11.445 -21.957 1.00 25.14 H new ATOM 417 N TRP A 30 5.496 10.500 -18.075 1.00 23.42 N ATOM 418 CA TRP A 30 6.920 10.376 -17.776 1.00 41.14 C ATOM 419 C TRP A 30 7.733 10.374 -19.067 1.00 34.24 C ATOM 420 O TRP A 30 7.274 9.854 -20.087 1.00 3.43 O ATOM 421 CB TRP A 30 7.191 9.098 -16.961 1.00 13.11 C ATOM 422 CG TRP A 30 6.841 7.819 -17.671 1.00 12.31 C ATOM 423 CD1 TRP A 30 5.591 7.299 -17.865 1.00 71.00 C ATOM 424 CD2 TRP A 30 7.757 6.889 -18.263 1.00 3.12 C ATOM 425 NE1 TRP A 30 5.676 6.108 -18.545 1.00 33.35 N ATOM 426 CE2 TRP A 30 6.996 5.836 -18.800 1.00 25.44 C ATOM 427 CE3 TRP A 30 9.148 6.849 -18.390 1.00 53.21 C ATOM 428 CZ2 TRP A 30 7.580 4.755 -19.454 1.00 51.20 C ATOM 429 CZ3 TRP A 30 9.727 5.777 -19.041 1.00 55.34 C ATOM 430 CH2 TRP A 30 8.943 4.742 -19.566 1.00 73.31 C ATOM 0 H TRP A 30 5.150 9.825 -18.757 1.00 23.42 H new ATOM 0 HA TRP A 30 7.226 11.234 -17.177 1.00 41.14 H new ATOM 0 HB2 TRP A 30 8.247 9.072 -16.691 1.00 13.11 H new ATOM 0 HB3 TRP A 30 6.625 9.149 -16.031 1.00 13.11 H new ATOM 0 HD1 TRP A 30 4.671 7.757 -17.532 1.00 71.00 H new ATOM 0 HE1 TRP A 30 4.886 5.522 -18.816 1.00 33.35 H new ATOM 0 HE3 TRP A 30 9.760 7.642 -17.986 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 6.978 3.955 -19.859 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 10.801 5.736 -19.147 1.00 55.34 H new ATOM 0 HH2 TRP A 30 9.425 3.917 -20.070 1.00 73.31 H new ATOM 441 N PRO A 31 8.941 10.972 -19.047 1.00 52.54 N ATOM 442 CA PRO A 31 9.830 10.996 -20.213 1.00 35.33 C ATOM 443 C PRO A 31 10.301 9.589 -20.592 1.00 43.41 C ATOM 444 O PRO A 31 11.157 9.009 -19.923 1.00 35.31 O ATOM 445 CB PRO A 31 11.011 11.869 -19.758 1.00 30.22 C ATOM 446 CG PRO A 31 10.984 11.806 -18.267 1.00 33.12 C ATOM 447 CD PRO A 31 9.532 11.675 -17.888 1.00 24.30 C ATOM 0 HA PRO A 31 9.335 11.384 -21.103 1.00 35.33 H new ATOM 0 HB2 PRO A 31 11.955 11.493 -20.152 1.00 30.22 H new ATOM 0 HB3 PRO A 31 10.904 12.894 -20.112 1.00 30.22 H new ATOM 0 HG2 PRO A 31 11.562 10.957 -17.901 1.00 33.12 H new ATOM 0 HG3 PRO A 31 11.423 12.703 -17.830 1.00 33.12 H new ATOM 0 HD2 PRO A 31 9.406 11.107 -16.966 1.00 24.30 H new ATOM 0 HD3 PRO A 31 9.068 12.648 -17.729 1.00 24.30 H new ATOM 455 N ALA A 32 9.730 9.048 -21.665 1.00 64.13 N ATOM 456 CA ALA A 32 10.027 7.681 -22.107 1.00 5.22 C ATOM 457 C ALA A 32 11.504 7.510 -22.466 1.00 54.03 C ATOM 458 O ALA A 32 12.019 6.390 -22.510 1.00 51.42 O ATOM 459 CB ALA A 32 9.141 7.317 -23.293 1.00 31.45 C ATOM 0 H ALA A 32 9.053 9.537 -22.251 1.00 64.13 H new ATOM 0 HA ALA A 32 9.815 7.004 -21.279 1.00 5.22 H new ATOM 0 HB1 ALA A 32 9.366 6.301 -23.617 1.00 31.45 H new ATOM 0 HB2 ALA A 32 8.094 7.380 -22.998 1.00 31.45 H new ATOM 0 HB3 ALA A 32 9.329 8.009 -24.114 1.00 31.45 H new ATOM 465 N PHE A 33 12.181 8.628 -22.704 1.00 65.24 N ATOM 466 CA PHE A 33 13.587 8.620 -23.102 1.00 41.30 C ATOM 467 C PHE A 33 14.501 8.728 -21.878 1.00 64.43 C ATOM 468 O PHE A 33 15.711 8.930 -22.009 1.00 54.03 O ATOM 469 CB PHE A 33 13.864 9.779 -24.073 1.00 70.23 C ATOM 470 CG PHE A 33 12.875 9.858 -25.210 1.00 14.54 C ATOM 471 CD1 PHE A 33 12.990 9.019 -26.309 1.00 34.35 C ATOM 472 CD2 PHE A 33 11.821 10.761 -25.170 1.00 21.21 C ATOM 473 CE1 PHE A 33 12.078 9.082 -27.344 1.00 3.51 C ATOM 474 CE2 PHE A 33 10.905 10.826 -26.203 1.00 25.54 C ATOM 475 CZ PHE A 33 11.034 9.985 -27.291 1.00 72.43 C ATOM 0 H PHE A 33 11.775 9.561 -22.628 1.00 65.24 H new ATOM 0 HA PHE A 33 13.798 7.675 -23.603 1.00 41.30 H new ATOM 0 HB2 PHE A 33 13.847 10.718 -23.520 1.00 70.23 H new ATOM 0 HB3 PHE A 33 14.868 9.668 -24.482 1.00 70.23 H new ATOM 0 HD1 PHE A 33 13.802 8.309 -26.356 1.00 34.35 H new ATOM 0 HD2 PHE A 33 11.716 11.421 -24.321 1.00 21.21 H new ATOM 0 HE1 PHE A 33 12.181 8.425 -28.195 1.00 3.51 H new ATOM 0 HE2 PHE A 33 10.090 11.533 -26.159 1.00 25.54 H new ATOM 0 HZ PHE A 33 10.319 10.033 -28.099 1.00 72.43 H new ATOM 485 N ALA A 34 13.923 8.589 -20.687 1.00 11.31 N ATOM 486 CA ALA A 34 14.679 8.694 -19.442 1.00 4.15 C ATOM 487 C ALA A 34 14.216 7.643 -18.438 1.00 15.35 C ATOM 488 O ALA A 34 13.319 6.844 -18.727 1.00 1.33 O ATOM 489 CB ALA A 34 14.533 10.096 -18.858 1.00 42.14 C ATOM 0 H ALA A 34 12.929 8.402 -20.558 1.00 11.31 H new ATOM 0 HA ALA A 34 15.732 8.513 -19.658 1.00 4.15 H new ATOM 0 HB1 ALA A 34 15.100 10.164 -17.930 1.00 42.14 H new ATOM 0 HB2 ALA A 34 14.913 10.828 -19.570 1.00 42.14 H new ATOM 0 HB3 ALA A 34 13.481 10.298 -18.656 1.00 42.14 H new ATOM 495 N ASP A 35 14.848 7.637 -17.269 1.00 65.10 N ATOM 496 CA ASP A 35 14.481 6.729 -16.182 1.00 21.44 C ATOM 497 C ASP A 35 13.531 7.433 -15.216 1.00 35.34 C ATOM 498 O ASP A 35 13.689 8.625 -14.938 1.00 10.32 O ATOM 499 CB ASP A 35 15.732 6.239 -15.432 1.00 10.33 C ATOM 500 CG ASP A 35 16.495 7.366 -14.745 1.00 71.31 C ATOM 501 OD1 ASP A 35 17.304 8.038 -15.421 1.00 74.13 O ATOM 502 OD2 ASP A 35 16.294 7.585 -13.531 1.00 62.15 O ATOM 0 H ASP A 35 15.626 8.258 -17.046 1.00 65.10 H new ATOM 0 HA ASP A 35 13.979 5.862 -16.611 1.00 21.44 H new ATOM 0 HB2 ASP A 35 15.436 5.501 -14.686 1.00 10.33 H new ATOM 0 HB3 ASP A 35 16.395 5.734 -16.134 1.00 10.33 H new ATOM 507 N VAL A 36 12.525 6.708 -14.737 1.00 51.02 N ATOM 508 CA VAL A 36 11.578 7.255 -13.773 1.00 14.20 C ATOM 509 C VAL A 36 12.265 7.495 -12.428 1.00 74.22 C ATOM 510 O VAL A 36 12.854 6.573 -11.857 1.00 4.35 O ATOM 511 CB VAL A 36 10.364 6.314 -13.564 1.00 52.15 C ATOM 512 CG1 VAL A 36 9.421 6.878 -12.500 1.00 54.14 C ATOM 513 CG2 VAL A 36 9.624 6.080 -14.883 1.00 3.12 C ATOM 0 H VAL A 36 12.345 5.739 -15.001 1.00 51.02 H new ATOM 0 HA VAL A 36 11.216 8.200 -14.177 1.00 14.20 H new ATOM 0 HB VAL A 36 10.735 5.351 -13.212 1.00 52.15 H new ATOM 0 HG11 VAL A 36 8.576 6.203 -12.368 1.00 54.14 H new ATOM 0 HG12 VAL A 36 9.956 6.978 -11.556 1.00 54.14 H new ATOM 0 HG13 VAL A 36 9.058 7.856 -12.817 1.00 54.14 H new ATOM 0 HG21 VAL A 36 8.776 5.417 -14.712 1.00 3.12 H new ATOM 0 HG22 VAL A 36 9.266 7.033 -15.274 1.00 3.12 H new ATOM 0 HG23 VAL A 36 10.302 5.624 -15.604 1.00 3.12 H new ATOM 523 N PRO A 37 12.211 8.738 -11.909 1.00 42.20 N ATOM 524 CA PRO A 37 12.799 9.072 -10.607 1.00 21.34 C ATOM 525 C PRO A 37 12.115 8.317 -9.464 1.00 1.14 C ATOM 526 O PRO A 37 10.910 8.049 -9.517 1.00 71.23 O ATOM 527 CB PRO A 37 12.574 10.589 -10.479 1.00 33.33 C ATOM 528 CG PRO A 37 11.458 10.898 -11.421 1.00 74.14 C ATOM 529 CD PRO A 37 11.583 9.911 -12.549 1.00 3.15 C ATOM 0 HA PRO A 37 13.851 8.792 -10.546 1.00 21.34 H new ATOM 0 HB2 PRO A 37 12.314 10.864 -9.457 1.00 33.33 H new ATOM 0 HB3 PRO A 37 13.475 11.144 -10.740 1.00 33.33 H new ATOM 0 HG2 PRO A 37 10.492 10.804 -10.925 1.00 74.14 H new ATOM 0 HG3 PRO A 37 11.530 11.922 -11.788 1.00 74.14 H new ATOM 0 HD2 PRO A 37 10.611 9.664 -12.976 1.00 3.15 H new ATOM 0 HD3 PRO A 37 12.197 10.303 -13.360 1.00 3.15 H new ATOM 537 N ALA A 38 12.893 7.977 -8.437 1.00 5.25 N ATOM 538 CA ALA A 38 12.382 7.242 -7.282 1.00 34.34 C ATOM 539 C ALA A 38 11.218 7.989 -6.625 1.00 32.33 C ATOM 540 O ALA A 38 11.192 9.224 -6.605 1.00 13.31 O ATOM 541 CB ALA A 38 13.502 6.998 -6.274 1.00 11.05 C ATOM 0 H ALA A 38 13.887 8.201 -8.382 1.00 5.25 H new ATOM 0 HA ALA A 38 12.007 6.279 -7.629 1.00 34.34 H new ATOM 0 HB1 ALA A 38 13.108 6.450 -5.418 1.00 11.05 H new ATOM 0 HB2 ALA A 38 14.295 6.416 -6.744 1.00 11.05 H new ATOM 0 HB3 ALA A 38 13.904 7.954 -5.938 1.00 11.05 H new ATOM 547 N GLY A 39 10.261 7.233 -6.095 1.00 34.21 N ATOM 548 CA GLY A 39 9.085 7.823 -5.476 1.00 13.01 C ATOM 549 C GLY A 39 7.875 7.763 -6.387 1.00 60.32 C ATOM 550 O GLY A 39 6.732 7.815 -5.924 1.00 53.32 O ATOM 0 H GLY A 39 10.279 6.213 -6.083 1.00 34.21 H new ATOM 0 HA2 GLY A 39 8.864 7.301 -4.545 1.00 13.01 H new ATOM 0 HA3 GLY A 39 9.293 8.861 -5.217 1.00 13.01 H new ATOM 554 N TRP A 40 8.125 7.665 -7.690 1.00 51.51 N ATOM 555 CA TRP A 40 7.057 7.554 -8.679 1.00 73.43 C ATOM 556 C TRP A 40 6.832 6.092 -9.050 1.00 13.52 C ATOM 557 O TRP A 40 7.697 5.244 -8.821 1.00 74.51 O ATOM 558 CB TRP A 40 7.406 8.354 -9.939 1.00 45.14 C ATOM 559 CG TRP A 40 7.634 9.817 -9.692 1.00 44.13 C ATOM 560 CD1 TRP A 40 8.765 10.393 -9.192 1.00 34.43 C ATOM 561 CD2 TRP A 40 6.716 10.891 -9.944 1.00 12.14 C ATOM 562 NE1 TRP A 40 8.608 11.753 -9.116 1.00 74.20 N ATOM 563 CE2 TRP A 40 7.360 12.084 -9.569 1.00 71.13 C ATOM 564 CE3 TRP A 40 5.413 10.962 -10.449 1.00 32.41 C ATOM 565 CZ2 TRP A 40 6.748 13.328 -9.681 1.00 14.53 C ATOM 566 CZ3 TRP A 40 4.806 12.198 -10.559 1.00 71.15 C ATOM 567 CH2 TRP A 40 5.475 13.368 -10.177 1.00 62.31 C ATOM 0 H TRP A 40 9.064 7.660 -8.087 1.00 51.51 H new ATOM 0 HA TRP A 40 6.144 7.960 -8.243 1.00 73.43 H new ATOM 0 HB2 TRP A 40 8.303 7.929 -10.390 1.00 45.14 H new ATOM 0 HB3 TRP A 40 6.600 8.240 -10.664 1.00 45.14 H new ATOM 0 HD1 TRP A 40 9.655 9.856 -8.899 1.00 34.43 H new ATOM 0 HE1 TRP A 40 9.309 12.412 -8.776 1.00 74.20 H new ATOM 0 HE3 TRP A 40 4.890 10.065 -10.748 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 7.261 14.231 -9.386 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 3.800 12.263 -10.946 1.00 71.15 H new ATOM 0 HH2 TRP A 40 4.975 14.320 -10.276 1.00 62.31 H new ATOM 578 N ARG A 41 5.667 5.802 -9.611 1.00 24.31 N ATOM 579 CA ARG A 41 5.353 4.471 -10.100 1.00 20.05 C ATOM 580 C ARG A 41 4.759 4.586 -11.497 1.00 55.23 C ATOM 581 O ARG A 41 3.783 5.304 -11.698 1.00 13.03 O ATOM 582 CB ARG A 41 4.337 3.819 -9.153 1.00 53.34 C ATOM 583 CG ARG A 41 4.099 2.335 -9.394 1.00 52.42 C ATOM 584 CD ARG A 41 5.359 1.515 -9.147 1.00 12.34 C ATOM 585 NE ARG A 41 5.968 1.817 -7.846 1.00 63.22 N ATOM 586 CZ ARG A 41 7.002 1.152 -7.331 1.00 44.45 C ATOM 587 NH1 ARG A 41 7.521 0.119 -7.985 1.00 42.12 N ATOM 588 NH2 ARG A 41 7.512 1.515 -6.160 1.00 31.14 N ATOM 0 H ARG A 41 4.917 6.481 -9.739 1.00 24.31 H new ATOM 0 HA ARG A 41 6.255 3.860 -10.139 1.00 20.05 H new ATOM 0 HB2 ARG A 41 4.678 3.956 -8.127 1.00 53.34 H new ATOM 0 HB3 ARG A 41 3.387 4.345 -9.245 1.00 53.34 H new ATOM 0 HG2 ARG A 41 3.302 1.983 -8.739 1.00 52.42 H new ATOM 0 HG3 ARG A 41 3.761 2.182 -10.419 1.00 52.42 H new ATOM 0 HD2 ARG A 41 5.116 0.454 -9.195 1.00 12.34 H new ATOM 0 HD3 ARG A 41 6.081 1.713 -9.939 1.00 12.34 H new ATOM 0 HE ARG A 41 5.575 2.585 -7.301 1.00 63.22 H new ATOM 0 HH11 ARG A 41 7.128 -0.166 -8.882 1.00 42.12 H new ATOM 0 HH12 ARG A 41 8.312 -0.389 -7.590 1.00 42.12 H new ATOM 0 HH21 ARG A 41 7.112 2.304 -5.652 1.00 31.14 H new ATOM 0 HH22 ARG A 41 8.303 1.004 -5.768 1.00 31.14 H new ATOM 602 N VAL A 42 5.334 3.883 -12.460 1.00 41.41 N ATOM 603 CA VAL A 42 4.792 3.877 -13.812 1.00 54.33 C ATOM 604 C VAL A 42 3.801 2.729 -13.957 1.00 41.04 C ATOM 605 O VAL A 42 4.172 1.559 -13.871 1.00 60.22 O ATOM 606 CB VAL A 42 5.907 3.800 -14.895 1.00 3.04 C ATOM 607 CG1 VAL A 42 6.852 2.626 -14.658 1.00 41.04 C ATOM 608 CG2 VAL A 42 5.296 3.733 -16.293 1.00 13.44 C ATOM 0 H VAL A 42 6.170 3.313 -12.334 1.00 41.41 H new ATOM 0 HA VAL A 42 4.274 4.822 -13.974 1.00 54.33 H new ATOM 0 HB VAL A 42 6.500 4.711 -14.818 1.00 3.04 H new ATOM 0 HG11 VAL A 42 7.615 2.610 -15.437 1.00 41.04 H new ATOM 0 HG12 VAL A 42 7.330 2.734 -13.684 1.00 41.04 H new ATOM 0 HG13 VAL A 42 6.288 1.694 -14.683 1.00 41.04 H new ATOM 0 HG21 VAL A 42 6.092 3.680 -17.036 1.00 13.44 H new ATOM 0 HG22 VAL A 42 4.666 2.847 -16.372 1.00 13.44 H new ATOM 0 HG23 VAL A 42 4.694 4.624 -16.470 1.00 13.44 H new ATOM 618 N VAL A 43 2.532 3.071 -14.155 1.00 12.04 N ATOM 619 CA VAL A 43 1.467 2.071 -14.183 1.00 4.12 C ATOM 620 C VAL A 43 1.310 1.501 -15.587 1.00 0.32 C ATOM 621 O VAL A 43 0.768 0.411 -15.780 1.00 14.03 O ATOM 622 CB VAL A 43 0.122 2.670 -13.704 1.00 51.33 C ATOM 623 CG1 VAL A 43 0.232 3.155 -12.256 1.00 51.05 C ATOM 624 CG2 VAL A 43 -0.325 3.803 -14.623 1.00 73.33 C ATOM 0 H VAL A 43 2.215 4.030 -14.298 1.00 12.04 H new ATOM 0 HA VAL A 43 1.747 1.269 -13.500 1.00 4.12 H new ATOM 0 HB VAL A 43 -0.634 1.885 -13.744 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -0.724 3.572 -11.939 1.00 51.05 H new ATOM 0 HG12 VAL A 43 0.494 2.317 -11.610 1.00 51.05 H new ATOM 0 HG13 VAL A 43 1.004 3.922 -12.187 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -1.272 4.208 -14.267 1.00 73.33 H new ATOM 0 HG22 VAL A 43 0.429 4.590 -14.624 1.00 73.33 H new ATOM 0 HG23 VAL A 43 -0.452 3.421 -15.636 1.00 73.33 H new ATOM 634 N HIS A 44 1.786 2.260 -16.564 1.00 64.55 N ATOM 635 CA HIS A 44 1.744 1.862 -17.965 1.00 44.42 C ATOM 636 C HIS A 44 2.871 2.552 -18.719 1.00 73.35 C ATOM 637 O HIS A 44 3.043 3.773 -18.595 1.00 2.12 O ATOM 638 CB HIS A 44 0.384 2.210 -18.597 1.00 33.41 C ATOM 639 CG HIS A 44 -0.725 1.274 -18.213 1.00 64.22 C ATOM 640 ND1 HIS A 44 -1.643 1.553 -17.222 1.00 63.31 N ATOM 641 CD2 HIS A 44 -1.055 0.052 -18.693 1.00 24.33 C ATOM 642 CE1 HIS A 44 -2.486 0.543 -17.108 1.00 61.35 C ATOM 643 NE2 HIS A 44 -2.153 -0.383 -17.990 1.00 12.24 N ATOM 0 H HIS A 44 2.214 3.173 -16.407 1.00 64.55 H new ATOM 0 HA HIS A 44 1.873 0.781 -18.028 1.00 44.42 H new ATOM 0 HB2 HIS A 44 0.108 3.223 -18.305 1.00 33.41 H new ATOM 0 HB3 HIS A 44 0.488 2.208 -19.682 1.00 33.41 H new ATOM 0 HD2 HIS A 44 -0.549 -0.483 -19.483 1.00 24.33 H new ATOM 0 HE1 HIS A 44 -3.309 0.484 -16.411 1.00 61.35 H new ATOM 0 HE2 HIS A 44 -2.632 -1.273 -18.126 1.00 12.24 H new ATOM 652 N GLY A 45 3.643 1.758 -19.466 1.00 42.11 N ATOM 653 CA GLY A 45 4.758 2.275 -20.241 1.00 12.53 C ATOM 654 C GLY A 45 4.337 2.699 -21.634 1.00 61.03 C ATOM 655 O GLY A 45 3.157 2.601 -21.980 1.00 13.13 O ATOM 0 H GLY A 45 3.509 0.750 -19.546 1.00 42.11 H new ATOM 0 HA2 GLY A 45 5.197 3.126 -19.721 1.00 12.53 H new ATOM 0 HA3 GLY A 45 5.533 1.512 -20.314 1.00 12.53 H new ATOM 659 N GLU A 46 5.298 3.166 -22.431 1.00 70.20 N ATOM 660 CA GLU A 46 5.008 3.726 -23.753 1.00 12.32 C ATOM 661 C GLU A 46 4.345 2.694 -24.670 1.00 41.42 C ATOM 662 O GLU A 46 4.654 1.502 -24.608 1.00 12.04 O ATOM 663 CB GLU A 46 6.291 4.271 -24.406 1.00 10.22 C ATOM 664 CG GLU A 46 7.387 3.226 -24.603 1.00 43.31 C ATOM 665 CD GLU A 46 8.570 3.762 -25.395 1.00 74.34 C ATOM 666 OE1 GLU A 46 8.502 3.767 -26.644 1.00 62.12 O ATOM 667 OE2 GLU A 46 9.571 4.181 -24.777 1.00 5.12 O ATOM 0 H GLU A 46 6.288 3.168 -22.184 1.00 70.20 H new ATOM 0 HA GLU A 46 4.307 4.549 -23.612 1.00 12.32 H new ATOM 0 HB2 GLU A 46 6.037 4.702 -25.375 1.00 10.22 H new ATOM 0 HB3 GLU A 46 6.683 5.080 -23.790 1.00 10.22 H new ATOM 0 HG2 GLU A 46 7.733 2.880 -23.629 1.00 43.31 H new ATOM 0 HG3 GLU A 46 6.971 2.361 -25.119 1.00 43.31 H new ATOM 674 N ALA A 47 3.435 3.172 -25.518 1.00 23.10 N ATOM 675 CA ALA A 47 2.712 2.316 -26.454 1.00 63.51 C ATOM 676 C ALA A 47 2.275 3.113 -27.681 1.00 73.41 C ATOM 677 O ALA A 47 2.565 4.307 -27.791 1.00 62.32 O ATOM 678 CB ALA A 47 1.508 1.676 -25.774 1.00 61.02 C ATOM 0 H ALA A 47 3.180 4.158 -25.575 1.00 23.10 H new ATOM 0 HA ALA A 47 3.383 1.522 -26.782 1.00 63.51 H new ATOM 0 HB1 ALA A 47 0.982 1.042 -26.487 1.00 61.02 H new ATOM 0 HB2 ALA A 47 1.844 1.072 -24.931 1.00 61.02 H new ATOM 0 HB3 ALA A 47 0.835 2.455 -25.416 1.00 61.02 H new ATOM 684 N ASP A 48 1.574 2.447 -28.595 1.00 43.44 N ATOM 685 CA ASP A 48 1.159 3.054 -29.861 1.00 51.31 C ATOM 686 C ASP A 48 -0.076 3.948 -29.677 1.00 41.22 C ATOM 687 O ASP A 48 -0.737 3.918 -28.627 1.00 41.42 O ATOM 688 CB ASP A 48 0.871 1.952 -30.898 1.00 34.15 C ATOM 689 CG ASP A 48 0.507 2.513 -32.265 1.00 34.52 C ATOM 690 OD1 ASP A 48 1.419 2.938 -33.002 1.00 44.10 O ATOM 691 OD2 ASP A 48 -0.695 2.557 -32.597 1.00 61.52 O ATOM 0 H ASP A 48 1.278 1.477 -28.482 1.00 43.44 H new ATOM 0 HA ASP A 48 1.973 3.684 -30.219 1.00 51.31 H new ATOM 0 HB2 ASP A 48 1.748 1.311 -30.994 1.00 34.15 H new ATOM 0 HB3 ASP A 48 0.056 1.324 -30.538 1.00 34.15 H new ATOM 696 N ARG A 49 -0.385 4.740 -30.709 1.00 53.53 N ATOM 697 CA ARG A 49 -1.537 5.636 -30.688 1.00 35.31 C ATOM 698 C ARG A 49 -2.823 4.865 -30.397 1.00 63.41 C ATOM 699 O ARG A 49 -3.727 5.385 -29.747 1.00 64.05 O ATOM 700 CB ARG A 49 -1.663 6.388 -32.018 1.00 64.50 C ATOM 701 CG ARG A 49 -2.824 7.382 -32.049 1.00 25.32 C ATOM 702 CD ARG A 49 -2.942 8.080 -33.398 1.00 61.13 C ATOM 703 NE ARG A 49 -1.745 8.857 -33.722 1.00 44.12 N ATOM 704 CZ ARG A 49 -1.317 9.088 -34.960 1.00 64.24 C ATOM 705 NH1 ARG A 49 -1.939 8.537 -35.996 1.00 24.55 N ATOM 706 NH2 ARG A 49 -0.247 9.844 -35.155 1.00 74.33 N ATOM 0 H ARG A 49 0.154 4.776 -31.574 1.00 53.53 H new ATOM 0 HA ARG A 49 -1.381 6.361 -29.890 1.00 35.31 H new ATOM 0 HB2 ARG A 49 -0.733 6.922 -32.214 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -1.792 5.666 -32.824 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -3.755 6.859 -31.829 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -2.684 8.127 -31.266 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -3.113 7.337 -34.177 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -3.810 8.739 -33.390 1.00 61.13 H new ATOM 0 HE ARG A 49 -1.205 9.246 -32.949 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -2.748 7.934 -35.844 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -1.608 8.716 -36.944 1.00 24.55 H new ATOM 0 HH21 ARG A 49 0.245 10.246 -34.357 1.00 74.33 H new ATOM 0 HH22 ARG A 49 0.085 10.024 -36.103 1.00 74.33 H new ATOM 720 N ALA A 50 -2.898 3.626 -30.873 1.00 72.03 N ATOM 721 CA ALA A 50 -4.039 2.762 -30.577 1.00 51.03 C ATOM 722 C ALA A 50 -4.213 2.628 -29.065 1.00 12.03 C ATOM 723 O ALA A 50 -5.306 2.816 -28.531 1.00 12.24 O ATOM 724 CB ALA A 50 -3.850 1.391 -31.221 1.00 12.12 C ATOM 0 H ALA A 50 -2.185 3.197 -31.464 1.00 72.03 H new ATOM 0 HA ALA A 50 -4.940 3.212 -30.993 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -4.708 0.760 -30.991 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -3.763 1.505 -32.301 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -2.944 0.928 -30.831 1.00 12.12 H new ATOM 730 N ALA A 51 -3.103 2.343 -28.391 1.00 52.32 N ATOM 731 CA ALA A 51 -3.065 2.202 -26.937 1.00 4.44 C ATOM 732 C ALA A 51 -3.373 3.537 -26.243 1.00 42.22 C ATOM 733 O ALA A 51 -3.925 3.589 -25.112 1.00 11.11 O ATOM 734 CB ALA A 51 -1.700 1.675 -26.535 1.00 13.05 C ATOM 0 H ALA A 51 -2.198 2.202 -28.840 1.00 52.32 H new ATOM 0 HA ALA A 51 -3.833 1.496 -26.620 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -1.657 1.565 -25.451 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -1.531 0.706 -27.005 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -0.930 2.375 -26.859 1.00 13.05 H new ATOM 740 N CYS A 52 -2.986 4.617 -26.919 1.00 32.44 N ATOM 741 CA CYS A 52 -3.323 5.964 -26.482 1.00 51.42 C ATOM 742 C CYS A 52 -4.838 6.139 -26.482 1.00 23.32 C ATOM 743 O CYS A 52 -5.425 6.564 -25.484 1.00 3.22 O ATOM 744 CB CYS A 52 -2.669 7.003 -27.400 1.00 61.32 C ATOM 745 SG CYS A 52 -0.907 6.721 -27.700 1.00 33.32 S ATOM 0 H CYS A 52 -2.435 4.581 -27.777 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.946 6.113 -25.470 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -3.193 7.008 -28.356 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -2.798 7.992 -26.961 1.00 61.32 H new ATOM 0 HG CYS A 52 -0.211 7.288 -26.760 1.00 33.32 H new ATOM 751 N LEU A 53 -5.460 5.775 -27.603 1.00 43.35 N ATOM 752 CA LEU A 53 -6.905 5.878 -27.761 1.00 74.32 C ATOM 753 C LEU A 53 -7.617 5.040 -26.707 1.00 2.01 C ATOM 754 O LEU A 53 -8.613 5.473 -26.128 1.00 41.12 O ATOM 755 CB LEU A 53 -7.321 5.433 -29.169 1.00 44.01 C ATOM 756 CG LEU A 53 -6.756 6.279 -30.323 1.00 62.22 C ATOM 757 CD1 LEU A 53 -7.211 5.727 -31.672 1.00 70.12 C ATOM 758 CD2 LEU A 53 -7.168 7.742 -30.173 1.00 15.11 C ATOM 0 H LEU A 53 -4.977 5.403 -28.421 1.00 43.35 H new ATOM 0 HA LEU A 53 -7.194 6.920 -27.627 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -7.008 4.399 -29.312 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -8.409 5.448 -29.229 1.00 44.01 H new ATOM 0 HG LEU A 53 -5.668 6.225 -30.282 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -6.800 6.341 -32.474 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -6.859 4.701 -31.783 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -8.300 5.744 -31.724 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -6.758 8.322 -31.000 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -8.255 7.817 -30.182 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -6.785 8.133 -29.230 1.00 15.11 H new ATOM 770 N GLU A 54 -7.086 3.848 -26.446 1.00 54.41 N ATOM 771 CA GLU A 54 -7.648 2.971 -25.426 1.00 14.33 C ATOM 772 C GLU A 54 -7.647 3.671 -24.067 1.00 52.22 C ATOM 773 O GLU A 54 -8.685 3.760 -23.413 1.00 22.30 O ATOM 774 CB GLU A 54 -6.863 1.651 -25.342 1.00 0.25 C ATOM 775 CG GLU A 54 -6.860 0.839 -26.634 1.00 41.53 C ATOM 776 CD GLU A 54 -8.251 0.407 -27.074 1.00 73.12 C ATOM 777 OE1 GLU A 54 -8.733 -0.643 -26.604 1.00 55.44 O ATOM 778 OE2 GLU A 54 -8.863 1.103 -27.914 1.00 65.32 O ATOM 0 H GLU A 54 -6.270 3.469 -26.926 1.00 54.41 H new ATOM 0 HA GLU A 54 -8.676 2.740 -25.706 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -5.833 1.872 -25.063 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -7.286 1.041 -24.544 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -6.403 1.431 -27.427 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -6.238 -0.046 -26.498 1.00 41.53 H new ATOM 785 N TYR A 55 -6.482 4.185 -23.652 1.00 63.34 N ATOM 786 CA TYR A 55 -6.379 4.884 -22.364 1.00 53.30 C ATOM 787 C TYR A 55 -7.372 6.052 -22.268 1.00 12.43 C ATOM 788 O TYR A 55 -8.175 6.106 -21.333 1.00 25.40 O ATOM 789 CB TYR A 55 -4.942 5.380 -22.119 1.00 54.33 C ATOM 790 CG TYR A 55 -4.819 6.413 -21.009 1.00 33.53 C ATOM 791 CD1 TYR A 55 -5.163 6.108 -19.694 1.00 42.04 C ATOM 792 CD2 TYR A 55 -4.360 7.698 -21.281 1.00 54.33 C ATOM 793 CE1 TYR A 55 -5.055 7.054 -18.690 1.00 5.14 C ATOM 794 CE2 TYR A 55 -4.249 8.645 -20.283 1.00 14.43 C ATOM 795 CZ TYR A 55 -4.597 8.320 -18.991 1.00 71.24 C ATOM 796 OH TYR A 55 -4.484 9.265 -17.996 1.00 1.32 O ATOM 0 H TYR A 55 -5.610 4.132 -24.179 1.00 63.34 H new ATOM 0 HA TYR A 55 -6.636 4.164 -21.587 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -4.311 4.525 -21.876 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -4.555 5.809 -23.043 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -5.520 5.117 -19.454 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -4.085 7.959 -22.292 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -5.328 6.803 -17.676 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -3.891 9.637 -20.515 1.00 14.43 H new ATOM 0 HH TYR A 55 -4.146 10.102 -18.377 1.00 1.32 H new ATOM 806 N ILE A 56 -7.326 6.979 -23.228 1.00 72.14 N ATOM 807 CA ILE A 56 -8.177 8.174 -23.169 1.00 54.34 C ATOM 808 C ILE A 56 -9.662 7.808 -23.199 1.00 35.30 C ATOM 809 O ILE A 56 -10.458 8.357 -22.435 1.00 14.25 O ATOM 810 CB ILE A 56 -7.867 9.190 -24.306 1.00 50.34 C ATOM 811 CG1 ILE A 56 -8.883 10.348 -24.289 1.00 13.53 C ATOM 812 CG2 ILE A 56 -7.868 8.507 -25.668 1.00 54.41 C ATOM 813 CD1 ILE A 56 -8.586 11.450 -25.288 1.00 32.34 C ATOM 0 H ILE A 56 -6.718 6.929 -24.046 1.00 72.14 H new ATOM 0 HA ILE A 56 -7.946 8.655 -22.219 1.00 54.34 H new ATOM 0 HB ILE A 56 -6.871 9.595 -24.130 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -9.877 9.948 -24.491 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -8.910 10.778 -23.288 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -7.649 9.241 -26.443 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -7.109 7.725 -25.683 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -8.847 8.066 -25.853 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -9.348 12.226 -25.211 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -7.607 11.880 -25.075 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -8.589 11.037 -26.297 1.00 32.34 H new ATOM 825 N GLU A 57 -10.026 6.866 -24.060 1.00 31.32 N ATOM 826 CA GLU A 57 -11.418 6.450 -24.200 1.00 13.01 C ATOM 827 C GLU A 57 -11.908 5.809 -22.903 1.00 51.21 C ATOM 828 O GLU A 57 -13.009 6.095 -22.423 1.00 71.31 O ATOM 829 CB GLU A 57 -11.552 5.471 -25.370 1.00 52.35 C ATOM 830 CG GLU A 57 -12.992 5.144 -25.745 1.00 14.33 C ATOM 831 CD GLU A 57 -13.084 4.272 -26.985 1.00 72.01 C ATOM 832 OE1 GLU A 57 -13.069 3.031 -26.854 1.00 53.13 O ATOM 833 OE2 GLU A 57 -13.173 4.825 -28.100 1.00 43.21 O ATOM 0 H GLU A 57 -9.376 6.374 -24.673 1.00 31.32 H new ATOM 0 HA GLU A 57 -12.035 7.325 -24.405 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -11.047 5.890 -26.240 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -11.035 4.546 -25.117 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -13.475 4.636 -24.910 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -13.540 6.071 -25.915 1.00 14.33 H new ATOM 840 N GLU A 58 -11.069 4.953 -22.329 1.00 12.22 N ATOM 841 CA GLU A 58 -11.363 4.320 -21.048 1.00 60.15 C ATOM 842 C GLU A 58 -11.236 5.323 -19.904 1.00 33.10 C ATOM 843 O GLU A 58 -11.695 5.062 -18.791 1.00 31.32 O ATOM 844 CB GLU A 58 -10.433 3.119 -20.821 1.00 74.11 C ATOM 845 CG GLU A 58 -10.724 1.942 -21.749 1.00 63.14 C ATOM 846 CD GLU A 58 -12.174 1.479 -21.681 1.00 0.13 C ATOM 847 OE1 GLU A 58 -12.550 0.821 -20.689 1.00 52.44 O ATOM 848 OE2 GLU A 58 -12.954 1.781 -22.615 1.00 74.42 O ATOM 0 H GLU A 58 -10.174 4.680 -22.734 1.00 12.22 H new ATOM 0 HA GLU A 58 -12.393 3.963 -21.070 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -9.400 3.437 -20.963 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -10.525 2.788 -19.787 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -10.486 2.226 -22.774 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -10.069 1.110 -21.489 1.00 63.14 H new ATOM 855 N HIS A 59 -10.607 6.468 -20.200 1.00 11.51 N ATOM 856 CA HIS A 59 -10.399 7.559 -19.236 1.00 45.14 C ATOM 857 C HIS A 59 -9.914 7.023 -17.890 1.00 52.43 C ATOM 858 O HIS A 59 -10.269 7.549 -16.831 1.00 13.30 O ATOM 859 CB HIS A 59 -11.668 8.432 -19.077 1.00 40.10 C ATOM 860 CG HIS A 59 -12.898 7.701 -18.616 1.00 63.15 C ATOM 861 ND1 HIS A 59 -13.804 7.135 -19.486 1.00 32.20 N ATOM 862 CD2 HIS A 59 -13.373 7.448 -17.370 1.00 71.52 C ATOM 863 CE1 HIS A 59 -14.777 6.569 -18.802 1.00 40.20 C ATOM 864 NE2 HIS A 59 -14.542 6.742 -17.515 1.00 25.42 N ATOM 0 H HIS A 59 -10.224 6.666 -21.124 1.00 11.51 H new ATOM 0 HA HIS A 59 -9.616 8.203 -19.636 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -11.453 9.231 -18.367 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -11.885 8.906 -20.034 1.00 40.10 H new ATOM 0 HD1 HIS A 59 -13.732 7.152 -20.503 1.00 32.20 H new ATOM 0 HD2 HIS A 59 -12.917 7.746 -16.438 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -15.625 6.050 -19.224 1.00 40.20 H new