USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=5 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 Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.963 F(o=-2.5!,f=-0.96) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.347 F(o=-0.91,f=-0.35) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0557 USER MOD Single : A 44 HIS : no HD1:sc= -0.129 K(o=-0.13,f=-1.1) USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.459 X(o=-0.46,f=-0.051) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -1.400 7.094 -24.079 1.00 33.31 N ATOM 206 CA PHE A 17 -1.522 6.745 -22.668 1.00 3.42 C ATOM 207 C PHE A 17 -0.144 6.500 -22.070 1.00 71.15 C ATOM 208 O PHE A 17 0.470 5.457 -22.299 1.00 4.05 O ATOM 209 CB PHE A 17 -2.394 5.485 -22.480 1.00 25.25 C ATOM 210 CG PHE A 17 -2.919 5.268 -21.069 1.00 23.11 C ATOM 211 CD1 PHE A 17 -2.057 5.158 -19.987 1.00 74.21 C ATOM 212 CD2 PHE A 17 -4.285 5.176 -20.833 1.00 3.25 C ATOM 213 CE1 PHE A 17 -2.545 4.961 -18.707 1.00 70.22 C ATOM 214 CE2 PHE A 17 -4.776 4.979 -19.556 1.00 25.21 C ATOM 215 CZ PHE A 17 -3.906 4.872 -18.493 1.00 45.40 C ATOM 0 HA PHE A 17 -2.002 7.579 -22.156 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -3.243 5.544 -23.162 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -1.811 4.612 -22.772 1.00 25.25 H new ATOM 0 HD1 PHE A 17 -0.991 5.227 -20.146 1.00 74.21 H new ATOM 0 HD2 PHE A 17 -4.974 5.260 -21.660 1.00 3.25 H new ATOM 0 HE1 PHE A 17 -1.861 4.877 -17.875 1.00 70.22 H new ATOM 0 HE2 PHE A 17 -5.841 4.909 -19.392 1.00 25.21 H new ATOM 0 HZ PHE A 17 -4.288 4.719 -17.494 1.00 45.40 H new ATOM 225 N PHE A 18 0.330 7.477 -21.320 1.00 10.51 N ATOM 226 CA PHE A 18 1.462 7.303 -20.430 1.00 50.04 C ATOM 227 C PHE A 18 1.165 8.083 -19.164 1.00 10.14 C ATOM 228 O PHE A 18 0.764 9.247 -19.222 1.00 64.22 O ATOM 229 CB PHE A 18 2.783 7.761 -21.079 1.00 0.03 C ATOM 230 CG PHE A 18 2.756 9.160 -21.647 1.00 53.34 C ATOM 231 CD1 PHE A 18 3.055 10.261 -20.852 1.00 52.42 C ATOM 232 CD2 PHE A 18 2.432 9.373 -22.979 1.00 61.11 C ATOM 233 CE1 PHE A 18 3.030 11.539 -21.377 1.00 42.02 C ATOM 234 CE2 PHE A 18 2.406 10.648 -23.505 1.00 74.44 C ATOM 235 CZ PHE A 18 2.706 11.732 -22.703 1.00 11.54 C ATOM 0 H PHE A 18 -0.062 8.419 -21.311 1.00 10.51 H new ATOM 0 HA PHE A 18 1.597 6.245 -20.203 1.00 50.04 H new ATOM 0 HB2 PHE A 18 3.577 7.701 -20.335 1.00 0.03 H new ATOM 0 HB3 PHE A 18 3.040 7.065 -21.877 1.00 0.03 H new ATOM 0 HD1 PHE A 18 3.310 10.116 -19.813 1.00 52.42 H new ATOM 0 HD2 PHE A 18 2.197 8.530 -23.612 1.00 61.11 H new ATOM 0 HE1 PHE A 18 3.264 12.386 -20.749 1.00 42.02 H new ATOM 0 HE2 PHE A 18 2.151 10.799 -24.544 1.00 74.44 H new ATOM 0 HZ PHE A 18 2.687 12.730 -23.115 1.00 11.54 H new ATOM 245 N VAL A 19 1.347 7.441 -18.023 1.00 64.01 N ATOM 246 CA VAL A 19 0.917 8.002 -16.751 1.00 61.04 C ATOM 247 C VAL A 19 1.858 7.559 -15.629 1.00 43.40 C ATOM 248 O VAL A 19 2.166 6.365 -15.487 1.00 52.44 O ATOM 249 CB VAL A 19 -0.548 7.586 -16.409 1.00 53.32 C ATOM 250 CG1 VAL A 19 -0.953 8.107 -15.033 1.00 65.33 C ATOM 251 CG2 VAL A 19 -1.542 8.079 -17.477 1.00 2.33 C ATOM 0 H VAL A 19 1.792 6.526 -17.950 1.00 64.01 H new ATOM 0 HA VAL A 19 0.949 9.088 -16.841 1.00 61.04 H new ATOM 0 HB VAL A 19 -0.581 6.497 -16.396 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -1.978 7.805 -14.817 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.285 7.694 -14.277 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -0.886 9.195 -15.022 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -2.551 7.770 -17.205 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -1.499 9.166 -17.539 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -1.280 7.650 -18.444 1.00 2.33 H new ATOM 261 N LEU A 20 2.318 8.529 -14.852 1.00 71.33 N ATOM 262 CA LEU A 20 3.258 8.299 -13.764 1.00 52.24 C ATOM 263 C LEU A 20 2.539 8.392 -12.420 1.00 2.41 C ATOM 264 O LEU A 20 1.679 9.257 -12.225 1.00 61.32 O ATOM 265 CB LEU A 20 4.377 9.347 -13.821 1.00 34.34 C ATOM 266 CG LEU A 20 5.499 9.171 -12.787 1.00 23.03 C ATOM 267 CD1 LEU A 20 6.278 7.888 -13.057 1.00 45.00 C ATOM 268 CD2 LEU A 20 6.424 10.387 -12.780 1.00 31.20 C ATOM 0 H LEU A 20 2.047 9.506 -14.960 1.00 71.33 H new ATOM 0 HA LEU A 20 3.686 7.302 -13.870 1.00 52.24 H new ATOM 0 HB2 LEU A 20 4.818 9.328 -14.817 1.00 34.34 H new ATOM 0 HB3 LEU A 20 3.934 10.334 -13.687 1.00 34.34 H new ATOM 0 HG LEU A 20 5.048 9.090 -11.798 1.00 23.03 H new ATOM 0 HD11 LEU A 20 7.069 7.780 -12.315 1.00 45.00 H new ATOM 0 HD12 LEU A 20 5.604 7.034 -12.996 1.00 45.00 H new ATOM 0 HD13 LEU A 20 6.719 7.933 -14.053 1.00 45.00 H new ATOM 0 HD21 LEU A 20 7.211 10.241 -12.040 1.00 31.20 H new ATOM 0 HD22 LEU A 20 6.871 10.510 -13.766 1.00 31.20 H new ATOM 0 HD23 LEU A 20 5.850 11.279 -12.528 1.00 31.20 H new ATOM 280 N VAL A 21 2.886 7.494 -11.503 1.00 52.14 N ATOM 281 CA VAL A 21 2.358 7.533 -10.146 1.00 71.23 C ATOM 282 C VAL A 21 3.507 7.726 -9.160 1.00 12.22 C ATOM 283 O VAL A 21 4.486 6.974 -9.176 1.00 72.33 O ATOM 284 CB VAL A 21 1.584 6.234 -9.793 1.00 12.52 C ATOM 285 CG1 VAL A 21 0.999 6.316 -8.381 1.00 73.44 C ATOM 286 CG2 VAL A 21 0.487 5.961 -10.824 1.00 14.24 C ATOM 0 H VAL A 21 3.535 6.727 -11.678 1.00 52.14 H new ATOM 0 HA VAL A 21 1.660 8.367 -10.080 1.00 71.23 H new ATOM 0 HB VAL A 21 2.287 5.401 -9.818 1.00 12.52 H new ATOM 0 HG11 VAL A 21 0.461 5.395 -8.156 1.00 73.44 H new ATOM 0 HG12 VAL A 21 1.806 6.451 -7.660 1.00 73.44 H new ATOM 0 HG13 VAL A 21 0.313 7.161 -8.320 1.00 73.44 H new ATOM 0 HG21 VAL A 21 -0.043 5.046 -10.558 1.00 14.24 H new ATOM 0 HG22 VAL A 21 -0.214 6.795 -10.839 1.00 14.24 H new ATOM 0 HG23 VAL A 21 0.936 5.846 -11.811 1.00 14.24 H new ATOM 296 N ASN A 22 3.392 8.741 -8.316 1.00 5.53 N ATOM 297 CA ASN A 22 4.419 9.046 -7.325 1.00 74.14 C ATOM 298 C ASN A 22 4.065 8.399 -5.991 1.00 13.30 C ATOM 299 O ASN A 22 2.910 8.035 -5.755 1.00 42.42 O ATOM 300 CB ASN A 22 4.554 10.567 -7.144 1.00 33.32 C ATOM 301 CG ASN A 22 4.896 11.291 -8.437 1.00 72.42 C ATOM 302 OD1 ASN A 22 4.006 11.691 -9.187 1.00 41.10 O ATOM 303 ND2 ASN A 22 6.181 11.473 -8.703 1.00 14.32 N ATOM 0 H ASN A 22 2.592 9.373 -8.297 1.00 5.53 H new ATOM 0 HA ASN A 22 5.370 8.647 -7.677 1.00 74.14 H new ATOM 0 HB2 ASN A 22 3.620 10.965 -6.748 1.00 33.32 H new ATOM 0 HB3 ASN A 22 5.327 10.772 -6.404 1.00 33.32 H new ATOM 0 HD21 ASN A 22 6.462 11.960 -9.554 1.00 14.32 H new ATOM 0 HD22 ASN A 22 6.890 11.127 -8.056 1.00 14.32 H new ATOM 310 N ASP A 23 5.057 8.284 -5.112 1.00 70.14 N ATOM 311 CA ASP A 23 4.855 7.724 -3.771 1.00 12.10 C ATOM 312 C ASP A 23 3.916 8.620 -2.959 1.00 71.41 C ATOM 313 O ASP A 23 3.432 8.238 -1.894 1.00 71.12 O ATOM 314 CB ASP A 23 6.202 7.578 -3.047 1.00 34.54 C ATOM 315 CG ASP A 23 6.854 8.920 -2.751 1.00 42.35 C ATOM 316 OD1 ASP A 23 7.333 9.577 -3.698 1.00 1.54 O ATOM 317 OD2 ASP A 23 6.895 9.321 -1.569 1.00 24.14 O ATOM 0 H ASP A 23 6.017 8.572 -5.303 1.00 70.14 H new ATOM 0 HA ASP A 23 4.401 6.738 -3.870 1.00 12.10 H new ATOM 0 HB2 ASP A 23 6.052 7.037 -2.113 1.00 34.54 H new ATOM 0 HB3 ASP A 23 6.876 6.977 -3.658 1.00 34.54 H new ATOM 322 N GLU A 24 3.668 9.815 -3.490 1.00 62.34 N ATOM 323 CA GLU A 24 2.760 10.789 -2.889 1.00 11.53 C ATOM 324 C GLU A 24 1.305 10.488 -3.276 1.00 61.53 C ATOM 325 O GLU A 24 0.408 11.300 -3.032 1.00 72.22 O ATOM 326 CB GLU A 24 3.145 12.189 -3.389 1.00 73.32 C ATOM 327 CG GLU A 24 4.632 12.506 -3.239 1.00 13.22 C ATOM 328 CD GLU A 24 5.054 13.747 -4.009 1.00 2.14 C ATOM 329 OE1 GLU A 24 4.984 14.859 -3.446 1.00 51.24 O ATOM 330 OE2 GLU A 24 5.459 13.617 -5.182 1.00 11.22 O ATOM 0 H GLU A 24 4.096 10.138 -4.358 1.00 62.34 H new ATOM 0 HA GLU A 24 2.843 10.735 -1.803 1.00 11.53 H new ATOM 0 HB2 GLU A 24 2.867 12.279 -4.439 1.00 73.32 H new ATOM 0 HB3 GLU A 24 2.567 12.933 -2.841 1.00 73.32 H new ATOM 0 HG2 GLU A 24 4.864 12.644 -2.183 1.00 13.22 H new ATOM 0 HG3 GLU A 24 5.217 11.654 -3.585 1.00 13.22 H new ATOM 337 N GLU A 25 1.092 9.322 -3.897 1.00 62.13 N ATOM 338 CA GLU A 25 -0.214 8.931 -4.442 1.00 0.22 C ATOM 339 C GLU A 25 -0.608 9.843 -5.606 1.00 61.13 C ATOM 340 O GLU A 25 -1.734 9.788 -6.099 1.00 70.13 O ATOM 341 CB GLU A 25 -1.318 8.938 -3.365 1.00 4.34 C ATOM 342 CG GLU A 25 -1.159 7.861 -2.294 1.00 45.50 C ATOM 343 CD GLU A 25 -2.373 7.769 -1.377 1.00 73.30 C ATOM 344 OE1 GLU A 25 -3.344 7.068 -1.735 1.00 62.44 O ATOM 345 OE2 GLU A 25 -2.370 8.410 -0.304 1.00 32.12 O ATOM 0 H GLU A 25 1.821 8.622 -4.036 1.00 62.13 H new ATOM 0 HA GLU A 25 -0.115 7.908 -4.806 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -1.332 9.915 -2.882 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -2.285 8.810 -3.852 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -0.996 6.896 -2.774 1.00 45.50 H new ATOM 0 HG3 GLU A 25 -0.272 8.074 -1.697 1.00 45.50 H new ATOM 352 N GLN A 26 0.339 10.665 -6.053 1.00 10.22 N ATOM 353 CA GLN A 26 0.097 11.593 -7.149 1.00 54.01 C ATOM 354 C GLN A 26 0.046 10.840 -8.474 1.00 30.13 C ATOM 355 O GLN A 26 1.019 10.204 -8.872 1.00 21.03 O ATOM 356 CB GLN A 26 1.187 12.678 -7.190 1.00 31.13 C ATOM 357 CG GLN A 26 1.024 13.679 -8.335 1.00 12.34 C ATOM 358 CD GLN A 26 -0.348 14.337 -8.361 1.00 24.51 C ATOM 359 OE1 GLN A 26 -0.804 14.713 -9.547 1.00 3.34 O flip ATOM 360 NE2 GLN A 26 -0.994 14.506 -7.328 1.00 4.44 N flip ATOM 0 H GLN A 26 1.283 10.705 -5.670 1.00 10.22 H new ATOM 0 HA GLN A 26 -0.865 12.080 -6.986 1.00 54.01 H new ATOM 0 HB2 GLN A 26 1.182 13.219 -6.244 1.00 31.13 H new ATOM 0 HB3 GLN A 26 2.161 12.197 -7.277 1.00 31.13 H new ATOM 0 HG2 GLN A 26 1.789 14.451 -8.247 1.00 12.34 H new ATOM 0 HG3 GLN A 26 1.194 13.169 -9.283 1.00 12.34 H new ATOM 0 HE21 GLN A 26 -0.611 14.204 -6.432 1.00 4.44 H new ATOM 0 HE22 GLN A 26 -1.912 14.948 -7.367 1.00 4.44 H new ATOM 369 N HIS A 27 -1.100 10.904 -9.137 1.00 62.23 N ATOM 370 CA HIS A 27 -1.292 10.239 -10.420 1.00 32.31 C ATOM 371 C HIS A 27 -1.359 11.273 -11.545 1.00 32.43 C ATOM 372 O HIS A 27 -2.396 11.889 -11.775 1.00 70.43 O ATOM 373 CB HIS A 27 -2.560 9.365 -10.387 1.00 4.31 C ATOM 374 CG HIS A 27 -3.798 10.071 -9.904 1.00 71.13 C ATOM 375 ND1 HIS A 27 -4.723 10.806 -10.570 1.00 63.43 N flip ATOM 376 CD2 HIS A 27 -4.207 10.058 -8.587 1.00 74.11 C flip ATOM 377 CE1 HIS A 27 -5.660 11.216 -9.656 1.00 60.13 C flip ATOM 378 NE2 HIS A 27 -5.324 10.752 -8.468 1.00 72.25 N flip ATOM 0 H HIS A 27 -1.918 11.414 -8.805 1.00 62.23 H new ATOM 0 HA HIS A 27 -0.441 9.585 -10.612 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -2.746 8.980 -11.390 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -2.375 8.504 -9.744 1.00 4.31 H new ATOM 0 HD2 HIS A 27 -3.694 9.558 -7.779 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -6.529 11.819 -9.873 1.00 60.13 H new ATOM 0 HE2 HIS A 27 -5.841 10.904 -7.602 1.00 72.25 H new ATOM 387 N SER A 28 -0.243 11.467 -12.233 1.00 43.31 N ATOM 388 CA SER A 28 -0.140 12.489 -13.270 1.00 70.43 C ATOM 389 C SER A 28 0.508 11.902 -14.521 1.00 3.04 C ATOM 390 O SER A 28 0.740 10.701 -14.597 1.00 45.11 O ATOM 391 CB SER A 28 0.684 13.679 -12.748 1.00 24.32 C ATOM 392 OG SER A 28 0.740 14.730 -13.699 1.00 33.21 O ATOM 0 H SER A 28 0.611 10.927 -12.092 1.00 43.31 H new ATOM 0 HA SER A 28 -1.139 12.839 -13.528 1.00 70.43 H new ATOM 0 HB2 SER A 28 0.245 14.048 -11.821 1.00 24.32 H new ATOM 0 HB3 SER A 28 1.695 13.347 -12.511 1.00 24.32 H new ATOM 0 HG SER A 28 1.269 15.471 -13.337 1.00 33.21 H new ATOM 398 N LEU A 29 0.793 12.754 -15.497 1.00 3.41 N ATOM 399 CA LEU A 29 1.464 12.341 -16.727 1.00 62.52 C ATOM 400 C LEU A 29 2.899 12.862 -16.722 1.00 23.32 C ATOM 401 O LEU A 29 3.174 13.925 -16.161 1.00 31.35 O ATOM 402 CB LEU A 29 0.710 12.845 -17.977 1.00 32.03 C ATOM 403 CG LEU A 29 0.626 14.376 -18.160 1.00 23.25 C ATOM 404 CD1 LEU A 29 0.171 14.718 -19.576 1.00 5.44 C ATOM 405 CD2 LEU A 29 -0.321 15.004 -17.138 1.00 25.14 C ATOM 0 H LEU A 29 0.567 13.748 -15.461 1.00 3.41 H new ATOM 0 HA LEU A 29 1.473 11.252 -16.768 1.00 62.52 H new ATOM 0 HB2 LEU A 29 1.191 12.422 -18.859 1.00 32.03 H new ATOM 0 HB3 LEU A 29 -0.305 12.449 -17.946 1.00 32.03 H new ATOM 0 HG LEU A 29 1.622 14.787 -17.998 1.00 23.25 H new ATOM 0 HD11 LEU A 29 0.117 15.801 -19.689 1.00 5.44 H new ATOM 0 HD12 LEU A 29 0.883 14.313 -20.295 1.00 5.44 H new ATOM 0 HD13 LEU A 29 -0.813 14.285 -19.757 1.00 5.44 H new ATOM 0 HD21 LEU A 29 -0.359 16.082 -17.292 1.00 25.14 H new ATOM 0 HD22 LEU A 29 -1.319 14.584 -17.261 1.00 25.14 H new ATOM 0 HD23 LEU A 29 0.039 14.794 -16.131 1.00 25.14 H new ATOM 417 N TRP A 30 3.808 12.111 -17.336 1.00 23.42 N ATOM 418 CA TRP A 30 5.222 12.476 -17.348 1.00 41.14 C ATOM 419 C TRP A 30 5.689 12.762 -18.777 1.00 34.24 C ATOM 420 O TRP A 30 5.443 11.966 -19.683 1.00 3.43 O ATOM 421 CB TRP A 30 6.071 11.362 -16.711 1.00 13.11 C ATOM 422 CG TRP A 30 6.000 10.040 -17.425 1.00 12.31 C ATOM 423 CD1 TRP A 30 5.002 9.110 -17.340 1.00 71.00 C ATOM 424 CD2 TRP A 30 6.980 9.497 -18.319 1.00 3.12 C ATOM 425 NE1 TRP A 30 5.301 8.026 -18.127 1.00 33.35 N ATOM 426 CE2 TRP A 30 6.510 8.240 -18.736 1.00 25.44 C ATOM 427 CE3 TRP A 30 8.207 9.954 -18.806 1.00 53.21 C ATOM 428 CZ2 TRP A 30 7.226 7.433 -19.614 1.00 51.20 C ATOM 429 CZ3 TRP A 30 8.915 9.152 -19.680 1.00 55.34 C ATOM 430 CH2 TRP A 30 8.425 7.903 -20.076 1.00 73.31 C ATOM 0 H TRP A 30 3.592 11.246 -17.832 1.00 23.42 H new ATOM 0 HA TRP A 30 5.350 13.384 -16.758 1.00 41.14 H new ATOM 0 HB2 TRP A 30 7.111 11.688 -16.679 1.00 13.11 H new ATOM 0 HB3 TRP A 30 5.749 11.221 -15.679 1.00 13.11 H new ATOM 0 HD1 TRP A 30 4.109 9.213 -16.741 1.00 71.00 H new ATOM 0 HE1 TRP A 30 4.718 7.196 -18.240 1.00 33.35 H new ATOM 0 HE3 TRP A 30 8.595 10.916 -18.505 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 6.848 6.469 -19.920 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 9.864 9.495 -20.065 1.00 55.34 H new ATOM 0 HH2 TRP A 30 9.004 7.299 -20.759 1.00 73.31 H new ATOM 441 N PRO A 31 6.348 13.912 -19.005 1.00 52.54 N ATOM 442 CA PRO A 31 6.872 14.270 -20.326 1.00 35.33 C ATOM 443 C PRO A 31 7.920 13.266 -20.809 1.00 43.41 C ATOM 444 O PRO A 31 9.034 13.222 -20.287 1.00 35.31 O ATOM 445 CB PRO A 31 7.501 15.661 -20.112 1.00 30.22 C ATOM 446 CG PRO A 31 6.884 16.173 -18.850 1.00 33.12 C ATOM 447 CD PRO A 31 6.628 14.959 -18.002 1.00 24.30 C ATOM 0 HA PRO A 31 6.095 14.268 -21.091 1.00 35.33 H new ATOM 0 HB2 PRO A 31 8.585 15.595 -20.023 1.00 30.22 H new ATOM 0 HB3 PRO A 31 7.290 16.323 -20.952 1.00 30.22 H new ATOM 0 HG2 PRO A 31 7.550 16.871 -18.343 1.00 33.12 H new ATOM 0 HG3 PRO A 31 5.958 16.709 -19.056 1.00 33.12 H new ATOM 0 HD2 PRO A 31 7.491 14.708 -17.385 1.00 24.30 H new ATOM 0 HD3 PRO A 31 5.785 15.108 -17.327 1.00 24.30 H new ATOM 455 N ALA A 32 7.549 12.463 -21.804 1.00 64.13 N ATOM 456 CA ALA A 32 8.437 11.431 -22.351 1.00 5.22 C ATOM 457 C ALA A 32 9.718 12.032 -22.932 1.00 54.03 C ATOM 458 O ALA A 32 10.715 11.336 -23.118 1.00 51.42 O ATOM 459 CB ALA A 32 7.702 10.605 -23.405 1.00 31.45 C ATOM 0 H ALA A 32 6.634 12.505 -22.253 1.00 64.13 H new ATOM 0 HA ALA A 32 8.730 10.777 -21.530 1.00 5.22 H new ATOM 0 HB1 ALA A 32 8.372 9.843 -23.803 1.00 31.45 H new ATOM 0 HB2 ALA A 32 6.835 10.125 -22.951 1.00 31.45 H new ATOM 0 HB3 ALA A 32 7.373 11.257 -24.214 1.00 31.45 H new ATOM 465 N PHE A 33 9.685 13.330 -23.211 1.00 65.24 N ATOM 466 CA PHE A 33 10.838 14.035 -23.773 1.00 41.30 C ATOM 467 C PHE A 33 11.696 14.661 -22.673 1.00 64.43 C ATOM 468 O PHE A 33 12.613 15.437 -22.950 1.00 54.03 O ATOM 469 CB PHE A 33 10.362 15.109 -24.759 1.00 70.23 C ATOM 470 CG PHE A 33 9.353 16.080 -24.183 1.00 14.54 C ATOM 471 CD1 PHE A 33 9.765 17.217 -23.497 1.00 21.21 C ATOM 472 CD2 PHE A 33 7.992 15.855 -24.331 1.00 34.35 C ATOM 473 CE1 PHE A 33 8.841 18.106 -22.977 1.00 25.54 C ATOM 474 CE2 PHE A 33 7.066 16.740 -23.812 1.00 3.51 C ATOM 475 CZ PHE A 33 7.489 17.866 -23.133 1.00 72.43 C ATOM 0 H PHE A 33 8.868 13.921 -23.057 1.00 65.24 H new ATOM 0 HA PHE A 33 11.457 13.311 -24.304 1.00 41.30 H new ATOM 0 HB2 PHE A 33 11.227 15.670 -25.113 1.00 70.23 H new ATOM 0 HB3 PHE A 33 9.922 14.619 -25.628 1.00 70.23 H new ATOM 0 HD1 PHE A 33 10.820 17.409 -23.368 1.00 21.21 H new ATOM 0 HD2 PHE A 33 7.652 14.976 -24.859 1.00 34.35 H new ATOM 0 HE1 PHE A 33 9.176 18.987 -22.450 1.00 25.54 H new ATOM 0 HE2 PHE A 33 6.010 16.551 -23.938 1.00 3.51 H new ATOM 0 HZ PHE A 33 6.766 18.557 -22.725 1.00 72.43 H new ATOM 485 N ALA A 34 11.395 14.319 -21.431 1.00 11.31 N ATOM 486 CA ALA A 34 12.118 14.858 -20.279 1.00 4.15 C ATOM 487 C ALA A 34 12.658 13.730 -19.403 1.00 15.35 C ATOM 488 O ALA A 34 12.414 12.551 -19.672 1.00 1.33 O ATOM 489 CB ALA A 34 11.209 15.776 -19.472 1.00 42.14 C ATOM 0 H ALA A 34 10.650 13.666 -21.189 1.00 11.31 H new ATOM 0 HA ALA A 34 12.966 15.438 -20.643 1.00 4.15 H new ATOM 0 HB1 ALA A 34 11.758 16.171 -18.617 1.00 42.14 H new ATOM 0 HB2 ALA A 34 10.874 16.601 -20.101 1.00 42.14 H new ATOM 0 HB3 ALA A 34 10.344 15.214 -19.120 1.00 42.14 H new ATOM 495 N ASP A 35 13.410 14.097 -18.368 1.00 65.10 N ATOM 496 CA ASP A 35 13.975 13.122 -17.432 1.00 21.44 C ATOM 497 C ASP A 35 13.083 12.973 -16.199 1.00 35.34 C ATOM 498 O ASP A 35 12.717 13.964 -15.563 1.00 10.32 O ATOM 499 CB ASP A 35 15.391 13.538 -17.006 1.00 10.33 C ATOM 500 CG ASP A 35 15.965 12.623 -15.931 1.00 71.31 C ATOM 501 OD1 ASP A 35 16.218 11.433 -16.224 1.00 74.13 O ATOM 502 OD2 ASP A 35 16.157 13.092 -14.787 1.00 62.15 O ATOM 0 H ASP A 35 13.644 15.066 -18.154 1.00 65.10 H new ATOM 0 HA ASP A 35 14.029 12.160 -17.942 1.00 21.44 H new ATOM 0 HB2 ASP A 35 16.047 13.528 -17.876 1.00 10.33 H new ATOM 0 HB3 ASP A 35 15.370 14.562 -16.634 1.00 10.33 H new ATOM 507 N VAL A 36 12.737 11.733 -15.870 1.00 51.02 N ATOM 508 CA VAL A 36 11.867 11.444 -14.733 1.00 14.20 C ATOM 509 C VAL A 36 12.710 11.199 -13.470 1.00 74.22 C ATOM 510 O VAL A 36 13.403 10.182 -13.373 1.00 4.35 O ATOM 511 CB VAL A 36 10.974 10.204 -15.010 1.00 52.15 C ATOM 512 CG1 VAL A 36 9.791 10.156 -14.044 1.00 54.14 C ATOM 513 CG2 VAL A 36 10.493 10.188 -16.460 1.00 3.12 C ATOM 0 H VAL A 36 13.048 10.905 -16.378 1.00 51.02 H new ATOM 0 HA VAL A 36 11.220 12.308 -14.579 1.00 14.20 H new ATOM 0 HB VAL A 36 11.580 9.313 -14.847 1.00 52.15 H new ATOM 0 HG11 VAL A 36 9.181 9.278 -14.259 1.00 54.14 H new ATOM 0 HG12 VAL A 36 10.160 10.100 -13.020 1.00 54.14 H new ATOM 0 HG13 VAL A 36 9.187 11.056 -14.163 1.00 54.14 H new ATOM 0 HG21 VAL A 36 9.870 9.309 -16.627 1.00 3.12 H new ATOM 0 HG22 VAL A 36 9.912 11.088 -16.661 1.00 3.12 H new ATOM 0 HG23 VAL A 36 11.353 10.155 -17.128 1.00 3.12 H new ATOM 523 N PRO A 37 12.657 12.120 -12.488 1.00 42.20 N ATOM 524 CA PRO A 37 13.480 12.042 -11.263 1.00 21.34 C ATOM 525 C PRO A 37 13.091 10.864 -10.368 1.00 1.14 C ATOM 526 O PRO A 37 11.991 10.839 -9.822 1.00 71.23 O ATOM 527 CB PRO A 37 13.187 13.366 -10.547 1.00 33.33 C ATOM 528 CG PRO A 37 11.856 13.799 -11.067 1.00 74.14 C ATOM 529 CD PRO A 37 11.777 13.302 -12.485 1.00 3.15 C ATOM 0 HA PRO A 37 14.533 11.888 -11.497 1.00 21.34 H new ATOM 0 HB2 PRO A 37 13.164 13.233 -9.465 1.00 33.33 H new ATOM 0 HB3 PRO A 37 13.955 14.109 -10.761 1.00 33.33 H new ATOM 0 HG2 PRO A 37 11.049 13.384 -10.464 1.00 74.14 H new ATOM 0 HG3 PRO A 37 11.757 14.884 -11.029 1.00 74.14 H new ATOM 0 HD2 PRO A 37 10.755 13.042 -12.762 1.00 3.15 H new ATOM 0 HD3 PRO A 37 12.117 14.057 -13.194 1.00 3.15 H new ATOM 537 N ALA A 38 14.019 9.918 -10.200 1.00 5.25 N ATOM 538 CA ALA A 38 13.762 8.642 -9.513 1.00 34.34 C ATOM 539 C ALA A 38 12.999 8.810 -8.191 1.00 32.33 C ATOM 540 O ALA A 38 13.116 9.834 -7.510 1.00 13.31 O ATOM 541 CB ALA A 38 15.080 7.909 -9.271 1.00 11.05 C ATOM 0 H ALA A 38 14.977 10.013 -10.538 1.00 5.25 H new ATOM 0 HA ALA A 38 13.121 8.053 -10.169 1.00 34.34 H new ATOM 0 HB1 ALA A 38 14.883 6.965 -8.762 1.00 11.05 H new ATOM 0 HB2 ALA A 38 15.567 7.712 -10.226 1.00 11.05 H new ATOM 0 HB3 ALA A 38 15.731 8.526 -8.652 1.00 11.05 H new ATOM 547 N GLY A 39 12.248 7.772 -7.829 1.00 34.21 N ATOM 548 CA GLY A 39 11.391 7.813 -6.652 1.00 13.01 C ATOM 549 C GLY A 39 9.920 7.736 -7.024 1.00 60.32 C ATOM 550 O GLY A 39 9.054 8.214 -6.288 1.00 53.32 O ATOM 0 H GLY A 39 12.218 6.889 -8.339 1.00 34.21 H new ATOM 0 HA2 GLY A 39 11.643 6.985 -5.990 1.00 13.01 H new ATOM 0 HA3 GLY A 39 11.578 8.733 -6.097 1.00 13.01 H new ATOM 554 N TRP A 40 9.644 7.118 -8.172 1.00 51.51 N ATOM 555 CA TRP A 40 8.288 7.012 -8.709 1.00 73.43 C ATOM 556 C TRP A 40 8.005 5.596 -9.200 1.00 13.52 C ATOM 557 O TRP A 40 8.851 4.705 -9.099 1.00 74.51 O ATOM 558 CB TRP A 40 8.128 7.998 -9.877 1.00 45.14 C ATOM 559 CG TRP A 40 9.324 8.015 -10.790 1.00 44.13 C ATOM 560 CD1 TRP A 40 10.300 8.962 -10.814 1.00 34.43 C ATOM 561 CD2 TRP A 40 9.687 7.042 -11.787 1.00 12.14 C ATOM 562 NE1 TRP A 40 11.250 8.643 -11.751 1.00 74.20 N ATOM 563 CE2 TRP A 40 10.895 7.472 -12.365 1.00 71.13 C ATOM 564 CE3 TRP A 40 9.114 5.850 -12.244 1.00 32.41 C ATOM 565 CZ2 TRP A 40 11.536 6.761 -13.375 1.00 14.53 C ATOM 566 CZ3 TRP A 40 9.748 5.145 -13.248 1.00 71.15 C ATOM 567 CH2 TRP A 40 10.951 5.602 -13.803 1.00 62.31 C ATOM 0 H TRP A 40 10.354 6.677 -8.756 1.00 51.51 H new ATOM 0 HA TRP A 40 7.580 7.250 -7.915 1.00 73.43 H new ATOM 0 HB2 TRP A 40 7.241 7.733 -10.452 1.00 45.14 H new ATOM 0 HB3 TRP A 40 7.964 9.000 -9.481 1.00 45.14 H new ATOM 0 HD1 TRP A 40 10.324 9.840 -10.185 1.00 34.43 H new ATOM 0 HE1 TRP A 40 12.086 9.190 -11.957 1.00 74.20 H new ATOM 0 HE3 TRP A 40 8.190 5.487 -11.818 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 12.462 7.112 -13.805 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 9.310 4.227 -13.611 1.00 71.15 H new ATOM 0 HH2 TRP A 40 11.425 5.027 -14.584 1.00 62.31 H new ATOM 578 N ARG A 41 6.802 5.401 -9.731 1.00 24.31 N ATOM 579 CA ARG A 41 6.453 4.185 -10.449 1.00 20.05 C ATOM 580 C ARG A 41 5.502 4.546 -11.587 1.00 55.23 C ATOM 581 O ARG A 41 4.477 5.185 -11.366 1.00 13.03 O ATOM 582 CB ARG A 41 5.797 3.158 -9.512 1.00 53.34 C ATOM 583 CG ARG A 41 5.442 1.848 -10.211 1.00 52.42 C ATOM 584 CD ARG A 41 4.791 0.843 -9.268 1.00 12.34 C ATOM 585 NE ARG A 41 4.490 -0.414 -9.953 1.00 63.22 N ATOM 586 CZ ARG A 41 4.064 -1.526 -9.351 1.00 44.45 C ATOM 587 NH1 ARG A 41 3.839 -1.551 -8.042 1.00 42.12 N ATOM 588 NH2 ARG A 41 3.851 -2.614 -10.073 1.00 31.14 N ATOM 0 H ARG A 41 6.044 6.082 -9.675 1.00 24.31 H new ATOM 0 HA ARG A 41 7.360 3.732 -10.849 1.00 20.05 H new ATOM 0 HB2 ARG A 41 6.473 2.949 -8.683 1.00 53.34 H new ATOM 0 HB3 ARG A 41 4.893 3.591 -9.085 1.00 53.34 H new ATOM 0 HG2 ARG A 41 4.766 2.054 -11.041 1.00 52.42 H new ATOM 0 HG3 ARG A 41 6.345 1.410 -10.637 1.00 52.42 H new ATOM 0 HD2 ARG A 41 5.455 0.650 -8.425 1.00 12.34 H new ATOM 0 HD3 ARG A 41 3.873 1.266 -8.860 1.00 12.34 H new ATOM 0 HE ARG A 41 4.615 -0.443 -10.965 1.00 63.22 H new ATOM 0 HH11 ARG A 41 3.992 -0.712 -7.482 1.00 42.12 H new ATOM 0 HH12 ARG A 41 3.513 -2.409 -7.597 1.00 42.12 H new ATOM 0 HH21 ARG A 41 4.012 -2.598 -11.080 1.00 31.14 H new ATOM 0 HH22 ARG A 41 3.525 -3.469 -9.623 1.00 31.14 H new ATOM 602 N VAL A 42 5.846 4.148 -12.802 1.00 41.41 N ATOM 603 CA VAL A 42 5.020 4.458 -13.965 1.00 54.33 C ATOM 604 C VAL A 42 4.006 3.337 -14.203 1.00 41.04 C ATOM 605 O VAL A 42 4.352 2.156 -14.133 1.00 60.22 O ATOM 606 CB VAL A 42 5.892 4.692 -15.232 1.00 3.04 C ATOM 607 CG1 VAL A 42 6.653 3.428 -15.627 1.00 41.04 C ATOM 608 CG2 VAL A 42 5.044 5.214 -16.391 1.00 13.44 C ATOM 0 H VAL A 42 6.688 3.611 -13.011 1.00 41.41 H new ATOM 0 HA VAL A 42 4.480 5.383 -13.763 1.00 54.33 H new ATOM 0 HB VAL A 42 6.632 5.455 -14.989 1.00 3.04 H new ATOM 0 HG11 VAL A 42 7.252 3.627 -16.516 1.00 41.04 H new ATOM 0 HG12 VAL A 42 7.307 3.126 -14.809 1.00 41.04 H new ATOM 0 HG13 VAL A 42 5.944 2.628 -15.839 1.00 41.04 H new ATOM 0 HG21 VAL A 42 5.678 5.369 -17.264 1.00 13.44 H new ATOM 0 HG22 VAL A 42 4.268 4.487 -16.630 1.00 13.44 H new ATOM 0 HG23 VAL A 42 4.581 6.159 -16.106 1.00 13.44 H new ATOM 618 N VAL A 43 2.751 3.696 -14.458 1.00 12.04 N ATOM 619 CA VAL A 43 1.706 2.692 -14.679 1.00 4.12 C ATOM 620 C VAL A 43 1.626 2.340 -16.165 1.00 0.32 C ATOM 621 O VAL A 43 1.199 1.249 -16.547 1.00 14.03 O ATOM 622 CB VAL A 43 0.323 3.178 -14.164 1.00 51.33 C ATOM 623 CG1 VAL A 43 -0.208 4.339 -15.000 1.00 51.05 C ATOM 624 CG2 VAL A 43 -0.684 2.029 -14.125 1.00 73.33 C ATOM 0 H VAL A 43 2.432 4.663 -14.517 1.00 12.04 H new ATOM 0 HA VAL A 43 1.973 1.801 -14.111 1.00 4.12 H new ATOM 0 HB VAL A 43 0.462 3.540 -13.145 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -1.177 4.654 -14.612 1.00 51.05 H new ATOM 0 HG12 VAL A 43 0.491 5.173 -14.950 1.00 51.05 H new ATOM 0 HG13 VAL A 43 -0.319 4.020 -16.037 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -1.643 2.398 -13.761 1.00 73.33 H new ATOM 0 HG22 VAL A 43 -0.809 1.621 -15.128 1.00 73.33 H new ATOM 0 HG23 VAL A 43 -0.319 1.248 -13.458 1.00 73.33 H new ATOM 634 N HIS A 44 2.051 3.286 -16.994 1.00 64.55 N ATOM 635 CA HIS A 44 2.133 3.105 -18.441 1.00 44.42 C ATOM 636 C HIS A 44 3.182 4.057 -19.004 1.00 73.35 C ATOM 637 O HIS A 44 3.088 5.270 -18.801 1.00 2.12 O ATOM 638 CB HIS A 44 0.775 3.363 -19.119 1.00 33.41 C ATOM 639 CG HIS A 44 -0.183 2.209 -19.050 1.00 64.22 C ATOM 640 ND1 HIS A 44 -1.166 2.097 -18.086 1.00 63.31 N ATOM 641 CD2 HIS A 44 -0.318 1.124 -19.847 1.00 24.33 C ATOM 642 CE1 HIS A 44 -1.859 0.993 -18.299 1.00 61.35 C ATOM 643 NE2 HIS A 44 -1.367 0.386 -19.360 1.00 12.24 N ATOM 0 H HIS A 44 2.351 4.209 -16.680 1.00 64.55 H new ATOM 0 HA HIS A 44 2.415 2.072 -18.645 1.00 44.42 H new ATOM 0 HB2 HIS A 44 0.311 4.233 -18.655 1.00 33.41 H new ATOM 0 HB3 HIS A 44 0.947 3.614 -20.166 1.00 33.41 H new ATOM 0 HD2 HIS A 44 0.288 0.883 -20.708 1.00 24.33 H new ATOM 0 HE1 HIS A 44 -2.690 0.646 -17.703 1.00 61.35 H new ATOM 0 HE2 HIS A 44 -1.710 -0.490 -19.755 1.00 12.24 H new ATOM 652 N GLY A 45 4.190 3.502 -19.665 1.00 42.11 N ATOM 653 CA GLY A 45 5.235 4.314 -20.263 1.00 12.53 C ATOM 654 C GLY A 45 4.825 4.858 -21.617 1.00 61.03 C ATOM 655 O GLY A 45 3.681 4.678 -22.039 1.00 13.13 O ATOM 0 H GLY A 45 4.304 2.497 -19.799 1.00 42.11 H new ATOM 0 HA2 GLY A 45 5.476 5.143 -19.597 1.00 12.53 H new ATOM 0 HA3 GLY A 45 6.141 3.717 -20.371 1.00 12.53 H new ATOM 659 N GLU A 46 5.755 5.527 -22.296 1.00 70.20 N ATOM 660 CA GLU A 46 5.500 6.074 -23.629 1.00 12.32 C ATOM 661 C GLU A 46 5.093 4.945 -24.587 1.00 41.42 C ATOM 662 O GLU A 46 5.900 4.071 -24.923 1.00 12.04 O ATOM 663 CB GLU A 46 6.742 6.839 -24.122 1.00 10.22 C ATOM 664 CG GLU A 46 8.052 6.068 -23.974 1.00 43.31 C ATOM 665 CD GLU A 46 9.279 6.964 -24.078 1.00 74.34 C ATOM 666 OE1 GLU A 46 9.533 7.511 -25.171 1.00 62.12 O ATOM 667 OE2 GLU A 46 9.991 7.133 -23.063 1.00 5.12 O ATOM 0 H GLU A 46 6.696 5.704 -21.944 1.00 70.20 H new ATOM 0 HA GLU A 46 4.672 6.782 -23.591 1.00 12.32 H new ATOM 0 HB2 GLU A 46 6.602 7.098 -25.172 1.00 10.22 H new ATOM 0 HB3 GLU A 46 6.821 7.776 -23.570 1.00 10.22 H new ATOM 0 HG2 GLU A 46 8.061 5.558 -23.011 1.00 43.31 H new ATOM 0 HG3 GLU A 46 8.104 5.298 -24.743 1.00 43.31 H new ATOM 674 N ALA A 47 3.832 4.974 -25.017 1.00 23.10 N ATOM 675 CA ALA A 47 3.207 3.831 -25.679 1.00 63.51 C ATOM 676 C ALA A 47 2.729 4.156 -27.096 1.00 73.41 C ATOM 677 O ALA A 47 2.905 5.272 -27.587 1.00 62.32 O ATOM 678 CB ALA A 47 2.048 3.330 -24.830 1.00 61.02 C ATOM 0 H ALA A 47 3.220 5.784 -24.917 1.00 23.10 H new ATOM 0 HA ALA A 47 3.963 3.052 -25.779 1.00 63.51 H new ATOM 0 HB1 ALA A 47 1.579 2.477 -25.321 1.00 61.02 H new ATOM 0 HB2 ALA A 47 2.419 3.026 -23.851 1.00 61.02 H new ATOM 0 HB3 ALA A 47 1.314 4.127 -24.709 1.00 61.02 H new ATOM 684 N ASP A 48 2.107 3.156 -27.730 1.00 43.44 N ATOM 685 CA ASP A 48 1.715 3.210 -29.144 1.00 51.31 C ATOM 686 C ASP A 48 0.338 3.851 -29.345 1.00 41.22 C ATOM 687 O ASP A 48 -0.338 4.251 -28.387 1.00 41.42 O ATOM 688 CB ASP A 48 1.684 1.794 -29.741 1.00 34.15 C ATOM 689 CG ASP A 48 2.985 1.040 -29.551 1.00 34.52 C ATOM 690 OD1 ASP A 48 3.934 1.276 -30.323 1.00 61.52 O ATOM 691 OD2 ASP A 48 3.061 0.196 -28.630 1.00 44.10 O ATOM 0 H ASP A 48 1.859 2.279 -27.273 1.00 43.44 H new ATOM 0 HA ASP A 48 2.459 3.826 -29.650 1.00 51.31 H new ATOM 0 HB2 ASP A 48 0.873 1.230 -29.280 1.00 34.15 H new ATOM 0 HB3 ASP A 48 1.461 1.860 -30.806 1.00 34.15 H new ATOM 696 N ARG A 49 -0.062 3.925 -30.620 1.00 53.53 N ATOM 697 CA ARG A 49 -1.364 4.460 -31.031 1.00 35.31 C ATOM 698 C ARG A 49 -2.500 3.855 -30.208 1.00 63.41 C ATOM 699 O ARG A 49 -3.429 4.558 -29.813 1.00 64.05 O ATOM 700 CB ARG A 49 -1.602 4.164 -32.519 1.00 64.50 C ATOM 701 CG ARG A 49 -2.943 4.676 -33.054 1.00 25.32 C ATOM 702 CD ARG A 49 -3.236 4.141 -34.451 1.00 61.13 C ATOM 703 NE ARG A 49 -2.142 4.418 -35.383 1.00 44.12 N ATOM 704 CZ ARG A 49 -2.099 3.987 -36.642 1.00 64.24 C ATOM 705 NH1 ARG A 49 -3.106 3.286 -37.148 1.00 24.55 N ATOM 706 NH2 ARG A 49 -1.047 4.267 -37.396 1.00 74.33 N ATOM 0 H ARG A 49 0.514 3.612 -31.401 1.00 53.53 H new ATOM 0 HA ARG A 49 -1.352 5.537 -30.862 1.00 35.31 H new ATOM 0 HB2 ARG A 49 -0.796 4.612 -33.101 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -1.548 3.087 -32.677 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -3.743 4.378 -32.376 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -2.933 5.766 -33.077 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -3.405 3.065 -34.400 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -4.155 4.591 -34.826 1.00 61.13 H new ATOM 0 HE ARG A 49 -1.360 4.979 -35.045 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -3.920 3.074 -36.571 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -3.066 2.959 -38.113 1.00 24.55 H new ATOM 0 HH21 ARG A 49 -0.274 4.811 -37.012 1.00 74.33 H new ATOM 0 HH22 ARG A 49 -1.009 3.939 -38.361 1.00 74.33 H new ATOM 720 N ALA A 50 -2.421 2.549 -29.959 1.00 72.03 N ATOM 721 CA ALA A 50 -3.426 1.852 -29.161 1.00 51.03 C ATOM 722 C ALA A 50 -3.618 2.561 -27.825 1.00 12.03 C ATOM 723 O ALA A 50 -4.742 2.852 -27.414 1.00 12.24 O ATOM 724 CB ALA A 50 -3.020 0.395 -28.949 1.00 12.12 C ATOM 0 H ALA A 50 -1.668 1.951 -30.300 1.00 72.03 H new ATOM 0 HA ALA A 50 -4.375 1.865 -29.698 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -3.779 -0.111 -28.353 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -2.927 -0.101 -29.915 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -2.063 0.356 -28.428 1.00 12.12 H new ATOM 730 N ALA A 51 -2.502 2.880 -27.180 1.00 52.32 N ATOM 731 CA ALA A 51 -2.516 3.575 -25.900 1.00 4.44 C ATOM 732 C ALA A 51 -2.978 5.016 -26.071 1.00 42.22 C ATOM 733 O ALA A 51 -3.551 5.614 -25.157 1.00 11.11 O ATOM 734 CB ALA A 51 -1.142 3.526 -25.262 1.00 13.05 C ATOM 0 H ALA A 51 -1.567 2.665 -27.528 1.00 52.32 H new ATOM 0 HA ALA A 51 -3.223 3.071 -25.242 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -1.166 4.049 -24.306 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -0.853 2.488 -25.100 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -0.418 4.006 -25.920 1.00 13.05 H new ATOM 740 N CYS A 52 -2.681 5.595 -27.225 1.00 32.44 N ATOM 741 CA CYS A 52 -3.232 6.905 -27.572 1.00 51.42 C ATOM 742 C CYS A 52 -4.760 6.864 -27.523 1.00 23.32 C ATOM 743 O CYS A 52 -5.403 7.776 -26.996 1.00 3.22 O ATOM 744 CB CYS A 52 -2.747 7.349 -28.959 1.00 61.32 C ATOM 745 SG CYS A 52 -3.357 8.968 -29.480 1.00 33.32 S ATOM 0 H CYS A 52 -2.069 5.188 -27.932 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.879 7.634 -26.842 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -1.657 7.367 -28.961 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -3.055 6.605 -29.694 1.00 61.32 H new ATOM 0 HG CYS A 52 -2.889 9.249 -30.660 1.00 33.32 H new ATOM 751 N LEU A 53 -5.330 5.784 -28.050 1.00 43.35 N ATOM 752 CA LEU A 53 -6.778 5.600 -28.069 1.00 74.32 C ATOM 753 C LEU A 53 -7.315 5.311 -26.666 1.00 2.01 C ATOM 754 O LEU A 53 -8.479 5.593 -26.365 1.00 41.12 O ATOM 755 CB LEU A 53 -7.157 4.462 -29.029 1.00 44.01 C ATOM 756 CG LEU A 53 -6.762 4.686 -30.500 1.00 62.22 C ATOM 757 CD1 LEU A 53 -7.185 3.496 -31.361 1.00 70.12 C ATOM 758 CD2 LEU A 53 -7.371 5.980 -31.033 1.00 15.11 C ATOM 0 H LEU A 53 -4.806 5.017 -28.473 1.00 43.35 H new ATOM 0 HA LEU A 53 -7.232 6.526 -28.421 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -6.688 3.542 -28.680 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -8.235 4.309 -28.978 1.00 44.01 H new ATOM 0 HG LEU A 53 -5.677 4.775 -30.550 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -6.896 3.675 -32.397 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -6.695 2.592 -30.999 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -8.266 3.371 -31.302 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -7.079 6.118 -32.074 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -8.458 5.926 -30.965 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -7.012 6.822 -30.441 1.00 15.11 H new ATOM 770 N GLU A 54 -6.462 4.750 -25.810 1.00 54.41 N ATOM 771 CA GLU A 54 -6.859 4.401 -24.448 1.00 14.33 C ATOM 772 C GLU A 54 -6.965 5.640 -23.562 1.00 52.22 C ATOM 773 O GLU A 54 -7.995 5.868 -22.937 1.00 22.30 O ATOM 774 CB GLU A 54 -5.870 3.402 -23.825 1.00 0.25 C ATOM 775 CG GLU A 54 -5.778 2.076 -24.569 1.00 41.53 C ATOM 776 CD GLU A 54 -4.832 1.093 -23.896 1.00 73.12 C ATOM 777 OE1 GLU A 54 -3.616 1.367 -23.836 1.00 55.44 O ATOM 778 OE2 GLU A 54 -5.297 0.033 -23.424 1.00 65.32 O ATOM 0 H GLU A 54 -5.492 4.528 -26.036 1.00 54.41 H new ATOM 0 HA GLU A 54 -7.842 3.935 -24.510 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -4.881 3.858 -23.793 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -6.166 3.209 -22.794 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -6.771 1.631 -24.636 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -5.441 2.259 -25.589 1.00 41.53 H new ATOM 785 N TYR A 55 -5.908 6.447 -23.517 1.00 63.34 N ATOM 786 CA TYR A 55 -5.868 7.609 -22.618 1.00 53.30 C ATOM 787 C TYR A 55 -6.986 8.605 -22.929 1.00 12.43 C ATOM 788 O TYR A 55 -7.552 9.212 -22.015 1.00 25.40 O ATOM 789 CB TYR A 55 -4.480 8.275 -22.675 1.00 54.33 C ATOM 790 CG TYR A 55 -4.392 9.666 -22.080 1.00 33.53 C ATOM 791 CD1 TYR A 55 -4.471 9.865 -20.706 1.00 42.04 C ATOM 792 CD2 TYR A 55 -4.204 10.778 -22.896 1.00 54.33 C ATOM 793 CE1 TYR A 55 -4.364 11.129 -20.162 1.00 5.14 C ATOM 794 CE2 TYR A 55 -4.100 12.046 -22.359 1.00 14.43 C ATOM 795 CZ TYR A 55 -4.180 12.216 -20.991 1.00 71.24 C ATOM 796 OH TYR A 55 -4.068 13.476 -20.448 1.00 1.32 O ATOM 0 H TYR A 55 -5.071 6.324 -24.086 1.00 63.34 H new ATOM 0 HA TYR A 55 -6.038 7.259 -21.600 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -3.768 7.633 -22.157 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -4.164 8.325 -23.717 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -4.618 9.017 -20.054 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -4.138 10.647 -23.966 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -4.424 11.266 -19.092 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -3.957 12.900 -23.005 1.00 14.43 H new ATOM 0 HH TYR A 55 -3.941 14.131 -21.166 1.00 1.32 H new ATOM 806 N ILE A 56 -7.326 8.758 -24.205 1.00 72.14 N ATOM 807 CA ILE A 56 -8.409 9.662 -24.593 1.00 54.34 C ATOM 808 C ILE A 56 -9.773 9.096 -24.182 1.00 35.30 C ATOM 809 O ILE A 56 -10.637 9.828 -23.696 1.00 14.25 O ATOM 810 CB ILE A 56 -8.403 9.967 -26.118 1.00 50.34 C ATOM 811 CG1 ILE A 56 -9.590 10.875 -26.494 1.00 13.53 C ATOM 812 CG2 ILE A 56 -8.429 8.678 -26.936 1.00 54.41 C ATOM 813 CD1 ILE A 56 -9.604 11.295 -27.950 1.00 32.34 C ATOM 0 H ILE A 56 -6.875 8.275 -24.982 1.00 72.14 H new ATOM 0 HA ILE A 56 -8.236 10.599 -24.063 1.00 54.34 H new ATOM 0 HB ILE A 56 -7.478 10.494 -26.353 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -10.520 10.353 -26.267 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -9.565 11.767 -25.869 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -8.424 8.921 -27.999 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -7.551 8.078 -26.697 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -9.330 8.114 -26.697 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -10.469 11.932 -28.137 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -8.692 11.846 -28.179 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -9.662 10.410 -28.583 1.00 32.34 H new ATOM 825 N GLU A 57 -9.959 7.791 -24.365 1.00 31.32 N ATOM 826 CA GLU A 57 -11.232 7.141 -24.052 1.00 13.01 C ATOM 827 C GLU A 57 -11.420 7.009 -22.542 1.00 51.21 C ATOM 828 O GLU A 57 -12.407 7.492 -21.982 1.00 71.31 O ATOM 829 CB GLU A 57 -11.311 5.761 -24.714 1.00 52.35 C ATOM 830 CG GLU A 57 -12.683 5.104 -24.582 1.00 14.33 C ATOM 831 CD GLU A 57 -12.754 3.746 -25.257 1.00 72.01 C ATOM 832 OE1 GLU A 57 -12.840 3.702 -26.504 1.00 43.21 O ATOM 833 OE2 GLU A 57 -12.737 2.716 -24.553 1.00 53.13 O ATOM 0 H GLU A 57 -9.244 7.161 -24.729 1.00 31.32 H new ATOM 0 HA GLU A 57 -12.033 7.766 -24.447 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -11.063 5.858 -25.771 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.560 5.109 -24.269 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -12.927 4.992 -23.526 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -13.438 5.760 -25.016 1.00 14.33 H new ATOM 840 N GLU A 58 -10.465 6.347 -21.897 1.00 12.22 N ATOM 841 CA GLU A 58 -10.496 6.110 -20.453 1.00 60.15 C ATOM 842 C GLU A 58 -10.490 7.430 -19.683 1.00 33.10 C ATOM 843 O GLU A 58 -11.082 7.533 -18.605 1.00 31.32 O ATOM 844 CB GLU A 58 -9.288 5.250 -20.044 1.00 74.11 C ATOM 845 CG GLU A 58 -9.221 4.900 -18.558 1.00 63.14 C ATOM 846 CD GLU A 58 -10.435 4.123 -18.064 1.00 0.13 C ATOM 847 OE1 GLU A 58 -10.462 2.882 -18.222 1.00 52.44 O ATOM 848 OE2 GLU A 58 -11.364 4.750 -17.503 1.00 74.42 O ATOM 0 H GLU A 58 -9.644 5.957 -22.360 1.00 12.22 H new ATOM 0 HA GLU A 58 -11.416 5.580 -20.207 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -9.308 4.325 -20.620 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -8.375 5.778 -20.320 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -8.322 4.313 -18.371 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -9.127 5.819 -17.980 1.00 63.14 H new ATOM 855 N HIS A 59 -9.831 8.438 -20.255 1.00 11.51 N ATOM 856 CA HIS A 59 -9.691 9.754 -19.627 1.00 45.14 C ATOM 857 C HIS A 59 -8.787 9.671 -18.398 1.00 52.43 C ATOM 858 O HIS A 59 -8.411 8.582 -17.956 1.00 13.30 O ATOM 859 CB HIS A 59 -11.055 10.356 -19.223 1.00 40.10 C ATOM 860 CG HIS A 59 -12.019 10.534 -20.360 1.00 63.15 C ATOM 861 ND1 HIS A 59 -13.276 9.970 -20.375 1.00 32.20 N ATOM 862 CD2 HIS A 59 -11.913 11.235 -21.512 1.00 71.52 C ATOM 863 CE1 HIS A 59 -13.897 10.312 -21.486 1.00 40.20 C ATOM 864 NE2 HIS A 59 -13.093 11.080 -22.197 1.00 25.42 N ATOM 0 H HIS A 59 -9.379 8.366 -21.167 1.00 11.51 H new ATOM 0 HA HIS A 59 -9.240 10.411 -20.370 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -11.514 9.713 -18.472 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -10.885 11.324 -18.752 1.00 40.10 H new ATOM 0 HD2 HIS A 59 -11.058 11.811 -21.834 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -14.896 10.014 -21.767 1.00 40.20 H new ATOM 0 HE2 HIS A 59 -13.312 11.490 -23.105 1.00 25.42 H new