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 Single : A 22 ASN : amide:sc= 0.102 K(o=0.1,f=-2.5) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 27 HIS : no HD1:sc= -0.0159 X(o=-0.016,f=-0.27) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0606 USER MOD Single : A 44 HIS : no HE2:sc= 0.0868 K(o=0.84,f=-5.6!) USER MOD Single : A 52 CYS SG : rot 73:sc= 0.473 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.016 K(o=-0.016,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -1.974 2.831 -23.123 1.00 33.31 N ATOM 206 CA PHE A 17 -0.746 3.643 -23.235 1.00 3.42 C ATOM 207 C PHE A 17 0.124 3.527 -21.974 1.00 71.15 C ATOM 208 O PHE A 17 -0.035 2.597 -21.187 1.00 4.05 O ATOM 209 CB PHE A 17 -1.132 5.112 -23.431 1.00 25.25 C ATOM 210 CG PHE A 17 -1.661 5.789 -22.183 1.00 23.11 C ATOM 211 CD1 PHE A 17 -2.431 5.093 -21.252 1.00 3.25 C ATOM 212 CD2 PHE A 17 -1.384 7.127 -21.944 1.00 74.21 C ATOM 213 CE1 PHE A 17 -2.904 5.717 -20.118 1.00 25.21 C ATOM 214 CE2 PHE A 17 -1.859 7.755 -20.810 1.00 70.22 C ATOM 215 CZ PHE A 17 -2.620 7.050 -19.896 1.00 45.40 C ATOM 0 HA PHE A 17 -0.173 3.274 -24.086 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -0.260 5.661 -23.786 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -1.888 5.176 -24.213 1.00 25.25 H new ATOM 0 HD1 PHE A 17 -2.660 4.051 -21.422 1.00 3.25 H new ATOM 0 HD2 PHE A 17 -0.790 7.684 -22.653 1.00 74.21 H new ATOM 0 HE1 PHE A 17 -3.496 5.164 -19.404 1.00 25.21 H new ATOM 0 HE2 PHE A 17 -1.636 8.797 -20.637 1.00 70.22 H new ATOM 0 HZ PHE A 17 -2.992 7.541 -19.009 1.00 45.40 H new ATOM 225 N PHE A 18 1.016 4.500 -21.769 1.00 10.51 N ATOM 226 CA PHE A 18 1.994 4.444 -20.684 1.00 50.04 C ATOM 227 C PHE A 18 1.898 5.690 -19.818 1.00 10.14 C ATOM 228 O PHE A 18 1.755 6.804 -20.325 1.00 64.22 O ATOM 229 CB PHE A 18 3.420 4.326 -21.248 1.00 0.03 C ATOM 230 CG PHE A 18 3.870 5.517 -22.063 1.00 53.34 C ATOM 231 CD1 PHE A 18 3.421 5.695 -23.366 1.00 61.11 C ATOM 232 CD2 PHE A 18 4.746 6.457 -21.529 1.00 52.42 C ATOM 233 CE1 PHE A 18 3.835 6.779 -24.114 1.00 74.44 C ATOM 234 CE2 PHE A 18 5.158 7.543 -22.277 1.00 42.02 C ATOM 235 CZ PHE A 18 4.703 7.704 -23.569 1.00 11.54 C ATOM 0 H PHE A 18 1.079 5.340 -22.345 1.00 10.51 H new ATOM 0 HA PHE A 18 1.775 3.565 -20.077 1.00 50.04 H new ATOM 0 HB2 PHE A 18 4.115 4.185 -20.420 1.00 0.03 H new ATOM 0 HB3 PHE A 18 3.479 3.433 -21.870 1.00 0.03 H new ATOM 0 HD1 PHE A 18 2.740 4.977 -23.799 1.00 61.11 H new ATOM 0 HD2 PHE A 18 5.108 6.336 -20.519 1.00 52.42 H new ATOM 0 HE1 PHE A 18 3.480 6.903 -25.126 1.00 74.44 H new ATOM 0 HE2 PHE A 18 5.837 8.266 -21.850 1.00 42.02 H new ATOM 0 HZ PHE A 18 5.025 8.553 -24.154 1.00 11.54 H new ATOM 245 N VAL A 19 1.968 5.487 -18.501 1.00 64.01 N ATOM 246 CA VAL A 19 1.863 6.586 -17.540 1.00 61.04 C ATOM 247 C VAL A 19 2.550 6.251 -16.220 1.00 43.40 C ATOM 248 O VAL A 19 2.508 5.110 -15.738 1.00 52.44 O ATOM 249 CB VAL A 19 0.389 7.009 -17.255 1.00 53.32 C ATOM 250 CG1 VAL A 19 -0.017 8.201 -18.121 1.00 65.33 C ATOM 251 CG2 VAL A 19 -0.575 5.839 -17.466 1.00 2.33 C ATOM 0 H VAL A 19 2.097 4.569 -18.075 1.00 64.01 H new ATOM 0 HA VAL A 19 2.372 7.427 -18.011 1.00 61.04 H new ATOM 0 HB VAL A 19 0.331 7.310 -16.209 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -1.049 8.475 -17.902 1.00 65.33 H new ATOM 0 HG12 VAL A 19 0.636 9.046 -17.906 1.00 65.33 H new ATOM 0 HG13 VAL A 19 0.072 7.933 -19.174 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -1.594 6.166 -17.260 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -0.507 5.493 -18.497 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -0.311 5.024 -16.792 1.00 2.33 H new ATOM 261 N LEU A 20 3.171 7.277 -15.655 1.00 71.33 N ATOM 262 CA LEU A 20 3.852 7.206 -14.372 1.00 52.24 C ATOM 263 C LEU A 20 2.994 7.909 -13.319 1.00 2.41 C ATOM 264 O LEU A 20 2.293 8.875 -13.637 1.00 61.32 O ATOM 265 CB LEU A 20 5.212 7.910 -14.494 1.00 34.34 C ATOM 266 CG LEU A 20 6.110 7.866 -13.249 1.00 23.03 C ATOM 267 CD1 LEU A 20 6.555 6.438 -12.961 1.00 45.00 C ATOM 268 CD2 LEU A 20 7.318 8.791 -13.422 1.00 31.20 C ATOM 0 H LEU A 20 3.216 8.201 -16.086 1.00 71.33 H new ATOM 0 HA LEU A 20 4.007 6.168 -14.079 1.00 52.24 H new ATOM 0 HB2 LEU A 20 5.756 7.463 -15.326 1.00 34.34 H new ATOM 0 HB3 LEU A 20 5.036 8.954 -14.753 1.00 34.34 H new ATOM 0 HG LEU A 20 5.533 8.220 -12.395 1.00 23.03 H new ATOM 0 HD11 LEU A 20 7.190 6.427 -12.075 1.00 45.00 H new ATOM 0 HD12 LEU A 20 5.680 5.812 -12.788 1.00 45.00 H new ATOM 0 HD13 LEU A 20 7.114 6.052 -13.814 1.00 45.00 H new ATOM 0 HD21 LEU A 20 7.942 8.746 -12.529 1.00 31.20 H new ATOM 0 HD22 LEU A 20 7.899 8.472 -14.287 1.00 31.20 H new ATOM 0 HD23 LEU A 20 6.974 9.814 -13.573 1.00 31.20 H new ATOM 280 N VAL A 21 3.045 7.445 -12.079 1.00 52.14 N ATOM 281 CA VAL A 21 2.271 8.054 -11.005 1.00 71.23 C ATOM 282 C VAL A 21 3.091 8.126 -9.718 1.00 12.22 C ATOM 283 O VAL A 21 3.912 7.248 -9.434 1.00 72.33 O ATOM 284 CB VAL A 21 0.947 7.281 -10.743 1.00 12.52 C ATOM 285 CG1 VAL A 21 1.227 5.856 -10.262 1.00 73.44 C ATOM 286 CG2 VAL A 21 0.063 8.034 -9.749 1.00 14.24 C ATOM 0 H VAL A 21 3.614 6.649 -11.791 1.00 52.14 H new ATOM 0 HA VAL A 21 2.019 9.065 -11.324 1.00 71.23 H new ATOM 0 HB VAL A 21 0.406 7.212 -11.687 1.00 12.52 H new ATOM 0 HG11 VAL A 21 0.283 5.339 -10.087 1.00 73.44 H new ATOM 0 HG12 VAL A 21 1.798 5.321 -11.021 1.00 73.44 H new ATOM 0 HG13 VAL A 21 1.799 5.891 -9.335 1.00 73.44 H new ATOM 0 HG21 VAL A 21 -0.857 7.473 -9.582 1.00 14.24 H new ATOM 0 HG22 VAL A 21 0.594 8.149 -8.804 1.00 14.24 H new ATOM 0 HG23 VAL A 21 -0.180 9.018 -10.151 1.00 14.24 H new ATOM 296 N ASN A 22 2.886 9.195 -8.965 1.00 5.53 N ATOM 297 CA ASN A 22 3.519 9.379 -7.664 1.00 74.14 C ATOM 298 C ASN A 22 2.489 9.115 -6.568 1.00 13.30 C ATOM 299 O ASN A 22 1.288 9.290 -6.793 1.00 42.42 O ATOM 300 CB ASN A 22 4.086 10.803 -7.549 1.00 33.32 C ATOM 301 CG ASN A 22 4.812 11.037 -6.238 1.00 72.42 C ATOM 302 OD1 ASN A 22 5.381 10.116 -5.660 1.00 41.10 O ATOM 303 ND2 ASN A 22 4.803 12.273 -5.769 1.00 14.32 N ATOM 0 H ASN A 22 2.274 9.964 -9.238 1.00 5.53 H new ATOM 0 HA ASN A 22 4.346 8.678 -7.553 1.00 74.14 H new ATOM 0 HB2 ASN A 22 4.771 10.985 -8.377 1.00 33.32 H new ATOM 0 HB3 ASN A 22 3.273 11.523 -7.643 1.00 33.32 H new ATOM 0 HD21 ASN A 22 5.281 12.490 -4.895 1.00 14.32 H new ATOM 0 HD22 ASN A 22 4.318 13.009 -6.281 1.00 14.32 H new ATOM 310 N ASP A 23 2.950 8.706 -5.386 1.00 70.14 N ATOM 311 CA ASP A 23 2.044 8.325 -4.295 1.00 12.10 C ATOM 312 C ASP A 23 1.101 9.472 -3.938 1.00 71.41 C ATOM 313 O ASP A 23 0.010 9.251 -3.413 1.00 71.12 O ATOM 314 CB ASP A 23 2.829 7.876 -3.054 1.00 34.54 C ATOM 315 CG ASP A 23 3.614 9.004 -2.397 1.00 42.35 C ATOM 316 OD1 ASP A 23 4.688 9.365 -2.916 1.00 24.14 O ATOM 317 OD2 ASP A 23 3.171 9.521 -1.347 1.00 1.54 O ATOM 0 H ASP A 23 3.941 8.629 -5.157 1.00 70.14 H new ATOM 0 HA ASP A 23 1.446 7.484 -4.645 1.00 12.10 H new ATOM 0 HB2 ASP A 23 2.135 7.454 -2.327 1.00 34.54 H new ATOM 0 HB3 ASP A 23 3.518 7.080 -3.337 1.00 34.54 H new ATOM 322 N GLU A 24 1.512 10.694 -4.269 1.00 62.34 N ATOM 323 CA GLU A 24 0.706 11.890 -4.016 1.00 11.53 C ATOM 324 C GLU A 24 -0.419 12.043 -5.052 1.00 61.53 C ATOM 325 O GLU A 24 -1.012 13.118 -5.182 1.00 72.22 O ATOM 326 CB GLU A 24 1.609 13.129 -4.033 1.00 73.32 C ATOM 327 CG GLU A 24 2.710 13.097 -2.979 1.00 13.22 C ATOM 328 CD GLU A 24 3.626 14.307 -3.053 1.00 2.14 C ATOM 329 OE1 GLU A 24 3.275 15.364 -2.480 1.00 51.24 O ATOM 330 OE2 GLU A 24 4.699 14.212 -3.679 1.00 11.22 O ATOM 0 H GLU A 24 2.408 10.885 -4.718 1.00 62.34 H new ATOM 0 HA GLU A 24 0.241 11.786 -3.036 1.00 11.53 H new ATOM 0 HB2 GLU A 24 2.064 13.223 -5.019 1.00 73.32 H new ATOM 0 HB3 GLU A 24 0.996 14.017 -3.879 1.00 73.32 H new ATOM 0 HG2 GLU A 24 2.258 13.048 -1.988 1.00 13.22 H new ATOM 0 HG3 GLU A 24 3.302 12.190 -3.104 1.00 13.22 H new ATOM 337 N GLU A 25 -0.698 10.964 -5.788 1.00 62.13 N ATOM 338 CA GLU A 25 -1.766 10.933 -6.792 1.00 0.22 C ATOM 339 C GLU A 25 -1.449 11.854 -7.974 1.00 61.13 C ATOM 340 O GLU A 25 -2.329 12.176 -8.775 1.00 70.13 O ATOM 341 CB GLU A 25 -3.127 11.294 -6.170 1.00 4.34 C ATOM 342 CG GLU A 25 -3.587 10.320 -5.087 1.00 45.50 C ATOM 343 CD GLU A 25 -4.938 10.692 -4.494 1.00 73.30 C ATOM 344 OE1 GLU A 25 -4.976 11.518 -3.558 1.00 32.12 O ATOM 345 OE2 GLU A 25 -5.971 10.159 -4.959 1.00 62.44 O ATOM 0 H GLU A 25 -0.188 10.084 -5.704 1.00 62.13 H new ATOM 0 HA GLU A 25 -1.827 9.912 -7.170 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -3.067 12.295 -5.743 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -3.879 11.328 -6.958 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -3.644 9.316 -5.508 1.00 45.50 H new ATOM 0 HG3 GLU A 25 -2.842 10.290 -4.292 1.00 45.50 H new ATOM 352 N GLN A 26 -0.185 12.261 -8.085 1.00 10.22 N ATOM 353 CA GLN A 26 0.270 13.062 -9.217 1.00 54.01 C ATOM 354 C GLN A 26 0.632 12.144 -10.380 1.00 30.13 C ATOM 355 O GLN A 26 1.515 11.295 -10.254 1.00 21.03 O ATOM 356 CB GLN A 26 1.474 13.933 -8.827 1.00 31.13 C ATOM 357 CG GLN A 26 1.156 14.978 -7.762 1.00 12.34 C ATOM 358 CD GLN A 26 2.320 15.918 -7.491 1.00 24.51 C ATOM 359 OE1 GLN A 26 3.131 16.198 -8.376 1.00 3.34 O ATOM 360 NE2 GLN A 26 2.412 16.413 -6.267 1.00 4.44 N ATOM 0 H GLN A 26 0.542 12.048 -7.402 1.00 10.22 H new ATOM 0 HA GLN A 26 -0.538 13.727 -9.521 1.00 54.01 H new ATOM 0 HB2 GLN A 26 2.275 13.289 -8.464 1.00 31.13 H new ATOM 0 HB3 GLN A 26 1.850 14.437 -9.717 1.00 31.13 H new ATOM 0 HG2 GLN A 26 0.291 15.561 -8.078 1.00 12.34 H new ATOM 0 HG3 GLN A 26 0.879 14.474 -6.836 1.00 12.34 H new ATOM 0 HE21 GLN A 26 1.722 16.158 -5.561 1.00 4.44 H new ATOM 0 HE22 GLN A 26 3.173 17.049 -6.030 1.00 4.44 H new ATOM 369 N HIS A 27 -0.055 12.312 -11.501 1.00 62.23 N ATOM 370 CA HIS A 27 0.123 11.438 -12.660 1.00 32.31 C ATOM 371 C HIS A 27 0.717 12.201 -13.840 1.00 32.43 C ATOM 372 O HIS A 27 0.308 13.322 -14.139 1.00 70.43 O ATOM 373 CB HIS A 27 -1.215 10.796 -13.061 1.00 4.31 C ATOM 374 CG HIS A 27 -2.347 11.773 -13.196 1.00 71.13 C ATOM 375 ND1 HIS A 27 -2.549 12.550 -14.318 1.00 63.43 N ATOM 376 CD2 HIS A 27 -3.342 12.096 -12.336 1.00 74.11 C ATOM 377 CE1 HIS A 27 -3.618 13.304 -14.141 1.00 60.13 C ATOM 378 NE2 HIS A 27 -4.116 13.049 -12.946 1.00 72.25 N ATOM 0 H HIS A 27 -0.746 13.050 -11.636 1.00 62.23 H new ATOM 0 HA HIS A 27 0.822 10.650 -12.380 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -1.085 10.273 -14.009 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -1.483 10.046 -12.317 1.00 4.31 H new ATOM 0 HD2 HIS A 27 -3.497 11.680 -11.352 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -4.017 14.010 -14.854 1.00 60.13 H new ATOM 0 HE2 HIS A 27 -4.943 13.489 -12.542 1.00 72.25 H new ATOM 387 N SER A 28 1.681 11.577 -14.503 1.00 43.31 N ATOM 388 CA SER A 28 2.356 12.162 -15.655 1.00 70.43 C ATOM 389 C SER A 28 2.850 11.041 -16.572 1.00 3.04 C ATOM 390 O SER A 28 2.517 9.873 -16.360 1.00 45.11 O ATOM 391 CB SER A 28 3.535 13.030 -15.183 1.00 24.32 C ATOM 392 OG SER A 28 3.117 14.001 -14.233 1.00 33.21 O ATOM 0 H SER A 28 2.019 10.647 -14.256 1.00 43.31 H new ATOM 0 HA SER A 28 1.661 12.794 -16.208 1.00 70.43 H new ATOM 0 HB2 SER A 28 4.303 12.394 -14.742 1.00 24.32 H new ATOM 0 HB3 SER A 28 3.988 13.529 -16.040 1.00 24.32 H new ATOM 0 HG SER A 28 3.888 14.536 -13.951 1.00 33.21 H new ATOM 398 N LEU A 29 3.628 11.386 -17.590 1.00 3.41 N ATOM 399 CA LEU A 29 4.253 10.383 -18.449 1.00 62.52 C ATOM 400 C LEU A 29 5.754 10.349 -18.181 1.00 23.32 C ATOM 401 O LEU A 29 6.380 11.392 -17.982 1.00 31.35 O ATOM 402 CB LEU A 29 3.970 10.637 -19.946 1.00 32.03 C ATOM 403 CG LEU A 29 4.478 11.970 -20.534 1.00 23.25 C ATOM 404 CD1 LEU A 29 4.469 11.918 -22.061 1.00 5.44 C ATOM 405 CD2 LEU A 29 3.635 13.146 -20.045 1.00 25.14 C ATOM 0 H LEU A 29 3.842 12.351 -17.842 1.00 3.41 H new ATOM 0 HA LEU A 29 3.816 9.414 -18.209 1.00 62.52 H new ATOM 0 HB2 LEU A 29 4.413 9.822 -20.518 1.00 32.03 H new ATOM 0 HB3 LEU A 29 2.892 10.586 -20.101 1.00 32.03 H new ATOM 0 HG LEU A 29 5.502 12.118 -20.190 1.00 23.25 H new ATOM 0 HD11 LEU A 29 4.830 12.866 -22.459 1.00 5.44 H new ATOM 0 HD12 LEU A 29 5.117 11.111 -22.401 1.00 5.44 H new ATOM 0 HD13 LEU A 29 3.453 11.740 -22.413 1.00 5.44 H new ATOM 0 HD21 LEU A 29 4.017 14.071 -20.476 1.00 25.14 H new ATOM 0 HD22 LEU A 29 2.599 13.003 -20.352 1.00 25.14 H new ATOM 0 HD23 LEU A 29 3.687 13.204 -18.958 1.00 25.14 H new ATOM 417 N TRP A 30 6.316 9.146 -18.150 1.00 23.42 N ATOM 418 CA TRP A 30 7.727 8.956 -17.828 1.00 41.14 C ATOM 419 C TRP A 30 8.556 8.792 -19.100 1.00 34.24 C ATOM 420 O TRP A 30 8.026 8.400 -20.145 1.00 3.43 O ATOM 421 CB TRP A 30 7.903 7.730 -16.910 1.00 13.11 C ATOM 422 CG TRP A 30 7.384 6.438 -17.487 1.00 12.31 C ATOM 423 CD1 TRP A 30 6.076 6.064 -17.634 1.00 71.00 C ATOM 424 CD2 TRP A 30 8.168 5.338 -17.974 1.00 3.12 C ATOM 425 NE1 TRP A 30 6.001 4.810 -18.188 1.00 33.35 N ATOM 426 CE2 TRP A 30 7.271 4.343 -18.405 1.00 25.44 C ATOM 427 CE3 TRP A 30 9.541 5.100 -18.088 1.00 53.21 C ATOM 428 CZ2 TRP A 30 7.703 3.131 -18.943 1.00 51.20 C ATOM 429 CZ3 TRP A 30 9.968 3.899 -18.622 1.00 55.34 C ATOM 430 CH2 TRP A 30 9.051 2.928 -19.044 1.00 73.31 C ATOM 0 H TRP A 30 5.812 8.281 -18.345 1.00 23.42 H new ATOM 0 HA TRP A 30 8.082 9.842 -17.302 1.00 41.14 H new ATOM 0 HB2 TRP A 30 8.962 7.612 -16.682 1.00 13.11 H new ATOM 0 HB3 TRP A 30 7.393 7.922 -15.966 1.00 13.11 H new ATOM 0 HD1 TRP A 30 5.225 6.668 -17.355 1.00 71.00 H new ATOM 0 HE1 TRP A 30 5.140 4.308 -18.403 1.00 33.35 H new ATOM 0 HE3 TRP A 30 10.256 5.842 -17.764 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 6.998 2.380 -19.268 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 11.026 3.706 -18.715 1.00 55.34 H new ATOM 0 HH2 TRP A 30 9.417 2.000 -19.458 1.00 73.31 H new ATOM 441 N PRO A 31 9.863 9.117 -19.041 1.00 52.54 N ATOM 442 CA PRO A 31 10.778 8.898 -20.162 1.00 35.33 C ATOM 443 C PRO A 31 10.887 7.411 -20.498 1.00 43.41 C ATOM 444 O PRO A 31 11.648 6.677 -19.869 1.00 35.31 O ATOM 445 CB PRO A 31 12.125 9.458 -19.663 1.00 30.22 C ATOM 446 CG PRO A 31 11.772 10.350 -18.520 1.00 33.12 C ATOM 447 CD PRO A 31 10.550 9.739 -17.891 1.00 24.30 C ATOM 0 HA PRO A 31 10.441 9.383 -21.078 1.00 35.33 H new ATOM 0 HB2 PRO A 31 12.793 8.657 -19.347 1.00 30.22 H new ATOM 0 HB3 PRO A 31 12.639 10.010 -20.450 1.00 30.22 H new ATOM 0 HG2 PRO A 31 12.592 10.412 -17.804 1.00 33.12 H new ATOM 0 HG3 PRO A 31 11.570 11.365 -18.863 1.00 33.12 H new ATOM 0 HD2 PRO A 31 10.812 9.003 -17.131 1.00 24.30 H new ATOM 0 HD3 PRO A 31 9.927 10.490 -17.406 1.00 24.30 H new ATOM 455 N ALA A 32 10.103 6.979 -21.482 1.00 64.13 N ATOM 456 CA ALA A 32 10.015 5.569 -21.856 1.00 5.22 C ATOM 457 C ALA A 32 11.369 5.013 -22.279 1.00 54.03 C ATOM 458 O ALA A 32 11.609 3.808 -22.206 1.00 51.42 O ATOM 459 CB ALA A 32 8.996 5.391 -22.973 1.00 31.45 C ATOM 0 H ALA A 32 9.512 7.594 -22.042 1.00 64.13 H new ATOM 0 HA ALA A 32 9.691 5.008 -20.979 1.00 5.22 H new ATOM 0 HB1 ALA A 32 8.936 4.338 -23.246 1.00 31.45 H new ATOM 0 HB2 ALA A 32 8.019 5.734 -22.632 1.00 31.45 H new ATOM 0 HB3 ALA A 32 9.302 5.974 -23.841 1.00 31.45 H new ATOM 465 N PHE A 33 12.253 5.899 -22.715 1.00 65.24 N ATOM 466 CA PHE A 33 13.579 5.505 -23.180 1.00 41.30 C ATOM 467 C PHE A 33 14.610 5.629 -22.057 1.00 64.43 C ATOM 468 O PHE A 33 15.815 5.641 -22.309 1.00 54.03 O ATOM 469 CB PHE A 33 13.983 6.364 -24.383 1.00 70.23 C ATOM 470 CG PHE A 33 13.018 6.260 -25.540 1.00 14.54 C ATOM 471 CD1 PHE A 33 13.109 5.210 -26.442 1.00 21.21 C ATOM 472 CD2 PHE A 33 12.018 7.205 -25.719 1.00 34.35 C ATOM 473 CE1 PHE A 33 12.224 5.107 -27.497 1.00 25.54 C ATOM 474 CE2 PHE A 33 11.131 7.105 -26.773 1.00 3.51 C ATOM 475 CZ PHE A 33 11.235 6.056 -27.663 1.00 72.43 C ATOM 0 H PHE A 33 12.076 6.903 -22.757 1.00 65.24 H new ATOM 0 HA PHE A 33 13.546 4.460 -23.487 1.00 41.30 H new ATOM 0 HB2 PHE A 33 14.054 7.406 -24.070 1.00 70.23 H new ATOM 0 HB3 PHE A 33 14.976 6.064 -24.718 1.00 70.23 H new ATOM 0 HD1 PHE A 33 13.881 4.465 -26.318 1.00 21.21 H new ATOM 0 HD2 PHE A 33 11.932 8.029 -25.026 1.00 34.35 H new ATOM 0 HE1 PHE A 33 12.305 4.284 -28.192 1.00 25.54 H new ATOM 0 HE2 PHE A 33 10.357 7.847 -26.900 1.00 3.51 H new ATOM 0 HZ PHE A 33 10.543 5.977 -28.489 1.00 72.43 H new ATOM 485 N ALA A 34 14.134 5.704 -20.816 1.00 11.31 N ATOM 486 CA ALA A 34 15.011 5.825 -19.652 1.00 4.15 C ATOM 487 C ALA A 34 14.452 5.038 -18.469 1.00 15.35 C ATOM 488 O ALA A 34 13.352 4.481 -18.543 1.00 1.33 O ATOM 489 CB ALA A 34 15.205 7.292 -19.274 1.00 42.14 C ATOM 0 H ALA A 34 13.140 5.683 -20.589 1.00 11.31 H new ATOM 0 HA ALA A 34 15.982 5.405 -19.914 1.00 4.15 H new ATOM 0 HB1 ALA A 34 15.860 7.360 -18.406 1.00 42.14 H new ATOM 0 HB2 ALA A 34 15.654 7.827 -20.111 1.00 42.14 H new ATOM 0 HB3 ALA A 34 14.239 7.737 -19.035 1.00 42.14 H new ATOM 495 N ASP A 35 15.222 4.984 -17.388 1.00 65.10 N ATOM 496 CA ASP A 35 14.812 4.289 -16.171 1.00 21.44 C ATOM 497 C ASP A 35 14.112 5.258 -15.219 1.00 35.34 C ATOM 498 O ASP A 35 14.510 6.421 -15.094 1.00 10.32 O ATOM 499 CB ASP A 35 16.023 3.639 -15.481 1.00 10.33 C ATOM 500 CG ASP A 35 17.073 4.651 -15.049 1.00 71.31 C ATOM 501 OD1 ASP A 35 17.865 5.098 -15.906 1.00 74.13 O ATOM 502 OD2 ASP A 35 17.121 5.001 -13.851 1.00 62.15 O ATOM 0 H ASP A 35 16.143 5.418 -17.329 1.00 65.10 H new ATOM 0 HA ASP A 35 14.112 3.500 -16.444 1.00 21.44 H new ATOM 0 HB2 ASP A 35 15.682 3.082 -14.608 1.00 10.33 H new ATOM 0 HB3 ASP A 35 16.478 2.919 -16.161 1.00 10.33 H new ATOM 507 N VAL A 36 13.049 4.784 -14.578 1.00 51.02 N ATOM 508 CA VAL A 36 12.272 5.599 -13.649 1.00 14.20 C ATOM 509 C VAL A 36 13.012 5.752 -12.318 1.00 74.22 C ATOM 510 O VAL A 36 13.491 4.764 -11.754 1.00 4.35 O ATOM 511 CB VAL A 36 10.874 4.977 -13.386 1.00 52.15 C ATOM 512 CG1 VAL A 36 10.058 5.838 -12.422 1.00 54.14 C ATOM 513 CG2 VAL A 36 10.124 4.769 -14.701 1.00 3.12 C ATOM 0 H VAL A 36 12.703 3.831 -14.686 1.00 51.02 H new ATOM 0 HA VAL A 36 12.140 6.579 -14.108 1.00 14.20 H new ATOM 0 HB VAL A 36 11.020 4.004 -12.917 1.00 52.15 H new ATOM 0 HG11 VAL A 36 9.084 5.377 -12.257 1.00 54.14 H new ATOM 0 HG12 VAL A 36 10.586 5.920 -11.472 1.00 54.14 H new ATOM 0 HG13 VAL A 36 9.921 6.832 -12.848 1.00 54.14 H new ATOM 0 HG21 VAL A 36 9.146 4.332 -14.497 1.00 3.12 H new ATOM 0 HG22 VAL A 36 9.996 5.728 -15.202 1.00 3.12 H new ATOM 0 HG23 VAL A 36 10.694 4.098 -15.343 1.00 3.12 H new ATOM 523 N PRO A 37 13.136 6.993 -11.807 1.00 42.20 N ATOM 524 CA PRO A 37 13.766 7.250 -10.506 1.00 21.34 C ATOM 525 C PRO A 37 12.926 6.715 -9.342 1.00 1.14 C ATOM 526 O PRO A 37 11.752 6.370 -9.510 1.00 71.23 O ATOM 527 CB PRO A 37 13.871 8.782 -10.455 1.00 33.33 C ATOM 528 CG PRO A 37 12.800 9.270 -11.369 1.00 74.14 C ATOM 529 CD PRO A 37 12.692 8.241 -12.461 1.00 3.15 C ATOM 0 HA PRO A 37 14.729 6.749 -10.407 1.00 21.34 H new ATOM 0 HB2 PRO A 37 13.725 9.155 -9.441 1.00 33.33 H new ATOM 0 HB3 PRO A 37 14.854 9.122 -10.781 1.00 33.33 H new ATOM 0 HG2 PRO A 37 11.854 9.379 -10.839 1.00 74.14 H new ATOM 0 HG3 PRO A 37 13.051 10.249 -11.778 1.00 74.14 H new ATOM 0 HD2 PRO A 37 11.671 8.157 -12.833 1.00 3.15 H new ATOM 0 HD3 PRO A 37 13.323 8.493 -13.314 1.00 3.15 H new ATOM 537 N ALA A 38 13.535 6.662 -8.160 1.00 5.25 N ATOM 538 CA ALA A 38 12.884 6.115 -6.973 1.00 34.34 C ATOM 539 C ALA A 38 11.713 6.986 -6.524 1.00 32.33 C ATOM 540 O ALA A 38 11.702 8.200 -6.752 1.00 13.31 O ATOM 541 CB ALA A 38 13.895 5.962 -5.845 1.00 11.05 C ATOM 0 H ALA A 38 14.486 6.994 -7.999 1.00 5.25 H new ATOM 0 HA ALA A 38 12.486 5.134 -7.231 1.00 34.34 H new ATOM 0 HB1 ALA A 38 13.399 5.553 -4.965 1.00 11.05 H new ATOM 0 HB2 ALA A 38 14.691 5.287 -6.159 1.00 11.05 H new ATOM 0 HB3 ALA A 38 14.320 6.936 -5.603 1.00 11.05 H new ATOM 547 N GLY A 39 10.733 6.350 -5.888 1.00 34.21 N ATOM 548 CA GLY A 39 9.561 7.052 -5.389 1.00 13.01 C ATOM 549 C GLY A 39 8.394 6.987 -6.357 1.00 60.32 C ATOM 550 O GLY A 39 7.237 6.869 -5.946 1.00 53.32 O ATOM 0 H GLY A 39 10.730 5.346 -5.707 1.00 34.21 H new ATOM 0 HA2 GLY A 39 9.262 6.621 -4.434 1.00 13.01 H new ATOM 0 HA3 GLY A 39 9.817 8.095 -5.202 1.00 13.01 H new ATOM 554 N TRP A 40 8.704 7.028 -7.645 1.00 51.51 N ATOM 555 CA TRP A 40 7.683 7.025 -8.688 1.00 73.43 C ATOM 556 C TRP A 40 7.322 5.590 -9.071 1.00 13.52 C ATOM 557 O TRP A 40 8.182 4.706 -9.070 1.00 74.51 O ATOM 558 CB TRP A 40 8.188 7.777 -9.924 1.00 45.14 C ATOM 559 CG TRP A 40 8.728 9.145 -9.629 1.00 44.13 C ATOM 560 CD1 TRP A 40 9.980 9.449 -9.176 1.00 34.43 C ATOM 561 CD2 TRP A 40 8.042 10.394 -9.778 1.00 12.14 C ATOM 562 NE1 TRP A 40 10.115 10.806 -9.031 1.00 74.20 N ATOM 563 CE2 TRP A 40 8.939 11.410 -9.397 1.00 71.13 C ATOM 564 CE3 TRP A 40 6.759 10.752 -10.199 1.00 32.41 C ATOM 565 CZ2 TRP A 40 8.590 12.760 -9.421 1.00 14.53 C ATOM 566 CZ3 TRP A 40 6.414 12.092 -10.224 1.00 71.15 C ATOM 567 CH2 TRP A 40 7.327 13.082 -9.839 1.00 62.31 C ATOM 0 H TRP A 40 9.661 7.064 -7.996 1.00 51.51 H new ATOM 0 HA TRP A 40 6.794 7.525 -8.304 1.00 73.43 H new ATOM 0 HB2 TRP A 40 8.968 7.185 -10.403 1.00 45.14 H new ATOM 0 HB3 TRP A 40 7.371 7.867 -10.640 1.00 45.14 H new ATOM 0 HD1 TRP A 40 10.752 8.725 -8.963 1.00 34.43 H new ATOM 0 HE1 TRP A 40 10.953 11.287 -8.704 1.00 74.20 H new ATOM 0 HE3 TRP A 40 6.049 9.996 -10.500 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 9.291 13.524 -9.120 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 5.424 12.379 -10.546 1.00 71.15 H new ATOM 0 HH2 TRP A 40 7.029 14.119 -9.873 1.00 62.31 H new ATOM 578 N ARG A 41 6.056 5.363 -9.402 1.00 24.31 N ATOM 579 CA ARG A 41 5.574 4.040 -9.791 1.00 20.05 C ATOM 580 C ARG A 41 4.834 4.121 -11.121 1.00 55.23 C ATOM 581 O ARG A 41 3.950 4.955 -11.292 1.00 13.03 O ATOM 582 CB ARG A 41 4.646 3.466 -8.707 1.00 53.34 C ATOM 583 CG ARG A 41 3.949 2.165 -9.110 1.00 52.42 C ATOM 584 CD ARG A 41 4.941 1.033 -9.371 1.00 12.34 C ATOM 585 NE ARG A 41 4.314 -0.105 -10.054 1.00 63.22 N ATOM 586 CZ ARG A 41 4.831 -1.336 -10.099 1.00 44.45 C ATOM 587 NH1 ARG A 41 5.970 -1.611 -9.477 1.00 42.12 N ATOM 588 NH2 ARG A 41 4.209 -2.294 -10.773 1.00 31.14 N ATOM 0 H ARG A 41 5.337 6.086 -9.409 1.00 24.31 H new ATOM 0 HA ARG A 41 6.432 3.378 -9.902 1.00 20.05 H new ATOM 0 HB2 ARG A 41 5.227 3.290 -7.802 1.00 53.34 H new ATOM 0 HB3 ARG A 41 3.889 4.210 -8.460 1.00 53.34 H new ATOM 0 HG2 ARG A 41 3.259 1.866 -8.321 1.00 52.42 H new ATOM 0 HG3 ARG A 41 3.353 2.337 -10.006 1.00 52.42 H new ATOM 0 HD2 ARG A 41 5.767 1.408 -9.976 1.00 12.34 H new ATOM 0 HD3 ARG A 41 5.365 0.698 -8.424 1.00 12.34 H new ATOM 0 HE ARG A 41 3.424 0.055 -10.526 1.00 63.22 H new ATOM 0 HH11 ARG A 41 6.458 -0.880 -8.959 1.00 42.12 H new ATOM 0 HH12 ARG A 41 6.358 -2.554 -9.516 1.00 42.12 H new ATOM 0 HH21 ARG A 41 3.335 -2.091 -11.258 1.00 31.14 H new ATOM 0 HH22 ARG A 41 4.605 -3.233 -10.807 1.00 31.14 H new ATOM 602 N VAL A 42 5.207 3.265 -12.065 1.00 41.41 N ATOM 603 CA VAL A 42 4.522 3.200 -13.355 1.00 54.33 C ATOM 604 C VAL A 42 3.241 2.372 -13.226 1.00 41.04 C ATOM 605 O VAL A 42 3.234 1.328 -12.566 1.00 60.22 O ATOM 606 CB VAL A 42 5.427 2.577 -14.448 1.00 3.04 C ATOM 607 CG1 VAL A 42 4.724 2.569 -15.804 1.00 41.04 C ATOM 608 CG2 VAL A 42 6.765 3.308 -14.535 1.00 13.44 C ATOM 0 H VAL A 42 5.979 2.606 -11.964 1.00 41.41 H new ATOM 0 HA VAL A 42 4.277 4.220 -13.652 1.00 54.33 H new ATOM 0 HB VAL A 42 5.625 1.543 -14.165 1.00 3.04 H new ATOM 0 HG11 VAL A 42 5.382 2.127 -16.552 1.00 41.04 H new ATOM 0 HG12 VAL A 42 3.807 1.984 -15.735 1.00 41.04 H new ATOM 0 HG13 VAL A 42 4.481 3.591 -16.094 1.00 41.04 H new ATOM 0 HG21 VAL A 42 7.380 2.850 -15.310 1.00 13.44 H new ATOM 0 HG22 VAL A 42 6.592 4.356 -14.781 1.00 13.44 H new ATOM 0 HG23 VAL A 42 7.279 3.241 -13.576 1.00 13.44 H new ATOM 618 N VAL A 43 2.157 2.843 -13.843 1.00 12.04 N ATOM 619 CA VAL A 43 0.875 2.140 -13.782 1.00 4.12 C ATOM 620 C VAL A 43 0.555 1.472 -15.124 1.00 0.32 C ATOM 621 O VAL A 43 -0.117 0.441 -15.175 1.00 14.03 O ATOM 622 CB VAL A 43 -0.275 3.098 -13.368 1.00 51.33 C ATOM 623 CG1 VAL A 43 -0.420 4.251 -14.357 1.00 51.05 C ATOM 624 CG2 VAL A 43 -1.594 2.339 -13.211 1.00 73.33 C ATOM 0 H VAL A 43 2.141 3.705 -14.389 1.00 12.04 H new ATOM 0 HA VAL A 43 0.961 1.365 -13.020 1.00 4.12 H new ATOM 0 HB VAL A 43 -0.016 3.525 -12.399 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -1.233 4.903 -14.039 1.00 51.05 H new ATOM 0 HG12 VAL A 43 0.509 4.820 -14.391 1.00 51.05 H new ATOM 0 HG13 VAL A 43 -0.640 3.855 -15.348 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -2.382 3.034 -12.921 1.00 73.33 H new ATOM 0 HG22 VAL A 43 -1.857 1.867 -14.158 1.00 73.33 H new ATOM 0 HG23 VAL A 43 -1.484 1.574 -12.443 1.00 73.33 H new ATOM 634 N HIS A 44 1.054 2.055 -16.211 1.00 64.55 N ATOM 635 CA HIS A 44 0.858 1.506 -17.555 1.00 44.42 C ATOM 636 C HIS A 44 2.148 1.644 -18.364 1.00 73.35 C ATOM 637 O HIS A 44 2.812 2.686 -18.298 1.00 2.12 O ATOM 638 CB HIS A 44 -0.304 2.209 -18.280 1.00 33.41 C ATOM 639 CG HIS A 44 -1.672 1.660 -17.971 1.00 64.22 C ATOM 640 ND1 HIS A 44 -1.894 0.584 -17.137 1.00 63.31 N ATOM 641 CD2 HIS A 44 -2.893 2.037 -18.420 1.00 24.33 C ATOM 642 CE1 HIS A 44 -3.186 0.327 -17.089 1.00 61.35 C ATOM 643 NE2 HIS A 44 -3.817 1.192 -17.860 1.00 12.24 N ATOM 0 H HIS A 44 1.602 2.915 -16.189 1.00 64.55 H new ATOM 0 HA HIS A 44 0.603 0.451 -17.460 1.00 44.42 H new ATOM 0 HB2 HIS A 44 -0.287 3.268 -18.021 1.00 33.41 H new ATOM 0 HB3 HIS A 44 -0.136 2.141 -19.355 1.00 33.41 H new ATOM 0 HD1 HIS A 44 -1.171 0.068 -16.636 1.00 63.31 H new ATOM 0 HD2 HIS A 44 -3.101 2.854 -19.095 1.00 24.33 H new ATOM 0 HE1 HIS A 44 -3.651 -0.460 -16.514 1.00 61.35 H new ATOM 652 N GLY A 45 2.484 0.597 -19.127 1.00 42.11 N ATOM 653 CA GLY A 45 3.754 0.540 -19.845 1.00 12.53 C ATOM 654 C GLY A 45 3.668 1.074 -21.265 1.00 61.03 C ATOM 655 O GLY A 45 2.583 1.393 -21.749 1.00 13.13 O ATOM 0 H GLY A 45 1.890 -0.221 -19.260 1.00 42.11 H new ATOM 0 HA2 GLY A 45 4.501 1.112 -19.294 1.00 12.53 H new ATOM 0 HA3 GLY A 45 4.101 -0.493 -19.873 1.00 12.53 H new ATOM 659 N GLU A 46 4.823 1.146 -21.932 1.00 70.20 N ATOM 660 CA GLU A 46 4.949 1.775 -23.255 1.00 12.32 C ATOM 661 C GLU A 46 4.035 1.094 -24.282 1.00 41.42 C ATOM 662 O GLU A 46 3.947 -0.137 -24.326 1.00 12.04 O ATOM 663 CB GLU A 46 6.423 1.709 -23.713 1.00 10.22 C ATOM 664 CG GLU A 46 6.924 2.951 -24.452 1.00 43.31 C ATOM 665 CD GLU A 46 6.224 3.196 -25.777 1.00 74.34 C ATOM 666 OE1 GLU A 46 6.570 2.521 -26.770 1.00 5.12 O ATOM 667 OE2 GLU A 46 5.339 4.073 -25.838 1.00 62.12 O ATOM 0 H GLU A 46 5.700 0.770 -21.572 1.00 70.20 H new ATOM 0 HA GLU A 46 4.638 2.817 -23.180 1.00 12.32 H new ATOM 0 HB2 GLU A 46 7.053 1.546 -22.839 1.00 10.22 H new ATOM 0 HB3 GLU A 46 6.548 0.843 -24.362 1.00 10.22 H new ATOM 0 HG2 GLU A 46 6.788 3.823 -23.812 1.00 43.31 H new ATOM 0 HG3 GLU A 46 7.995 2.850 -24.630 1.00 43.31 H new ATOM 674 N ALA A 47 3.383 1.894 -25.126 1.00 23.10 N ATOM 675 CA ALA A 47 2.416 1.374 -26.092 1.00 63.51 C ATOM 676 C ALA A 47 2.200 2.351 -27.251 1.00 73.41 C ATOM 677 O ALA A 47 2.694 3.480 -27.228 1.00 62.32 O ATOM 678 CB ALA A 47 1.097 1.063 -25.402 1.00 61.02 C ATOM 0 H ALA A 47 3.507 2.906 -25.160 1.00 23.10 H new ATOM 0 HA ALA A 47 2.821 0.452 -26.509 1.00 63.51 H new ATOM 0 HB1 ALA A 47 0.386 0.677 -26.133 1.00 61.02 H new ATOM 0 HB2 ALA A 47 1.260 0.316 -24.625 1.00 61.02 H new ATOM 0 HB3 ALA A 47 0.698 1.973 -24.953 1.00 61.02 H new ATOM 684 N ASP A 48 1.430 1.910 -28.247 1.00 43.44 N ATOM 685 CA ASP A 48 1.276 2.644 -29.505 1.00 51.31 C ATOM 686 C ASP A 48 0.208 3.735 -29.430 1.00 41.22 C ATOM 687 O ASP A 48 -0.474 3.909 -28.412 1.00 41.42 O ATOM 688 CB ASP A 48 0.931 1.673 -30.645 1.00 34.15 C ATOM 689 CG ASP A 48 2.105 0.794 -31.045 1.00 34.52 C ATOM 690 OD1 ASP A 48 2.950 1.253 -31.845 1.00 61.52 O ATOM 691 OD2 ASP A 48 2.188 -0.361 -30.572 1.00 44.10 O ATOM 0 H ASP A 48 0.899 1.040 -28.206 1.00 43.44 H new ATOM 0 HA ASP A 48 2.231 3.133 -29.699 1.00 51.31 H new ATOM 0 HB2 ASP A 48 0.098 1.041 -30.338 1.00 34.15 H new ATOM 0 HB3 ASP A 48 0.597 2.242 -31.512 1.00 34.15 H new ATOM 696 N ARG A 49 0.079 4.456 -30.546 1.00 53.53 N ATOM 697 CA ARG A 49 -0.899 5.532 -30.706 1.00 35.31 C ATOM 698 C ARG A 49 -2.294 5.072 -30.299 1.00 63.41 C ATOM 699 O ARG A 49 -3.011 5.794 -29.601 1.00 64.05 O ATOM 700 CB ARG A 49 -0.893 6.003 -32.169 1.00 64.50 C ATOM 701 CG ARG A 49 -1.881 7.124 -32.507 1.00 25.32 C ATOM 702 CD ARG A 49 -1.607 8.409 -31.728 1.00 61.13 C ATOM 703 NE ARG A 49 -2.309 8.436 -30.446 1.00 44.12 N ATOM 704 CZ ARG A 49 -2.160 9.394 -29.534 1.00 64.24 C ATOM 705 NH1 ARG A 49 -1.249 10.347 -29.698 1.00 24.55 N ATOM 706 NH2 ARG A 49 -2.917 9.391 -28.446 1.00 74.33 N ATOM 0 H ARG A 49 0.658 4.307 -31.373 1.00 53.53 H new ATOM 0 HA ARG A 49 -0.624 6.361 -30.054 1.00 35.31 H new ATOM 0 HB2 ARG A 49 0.112 6.342 -32.419 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -1.109 5.147 -32.808 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -1.833 7.335 -33.575 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -2.895 6.785 -32.295 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -0.535 8.506 -31.556 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -1.913 9.267 -32.326 1.00 61.13 H new ATOM 0 HE ARG A 49 -2.953 7.673 -30.237 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -0.656 10.349 -30.528 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -1.142 11.077 -28.994 1.00 24.55 H new ATOM 0 HH21 ARG A 49 -3.611 8.656 -28.310 1.00 74.33 H new ATOM 0 HH22 ARG A 49 -2.805 10.124 -27.745 1.00 74.33 H new ATOM 720 N ALA A 50 -2.667 3.870 -30.737 1.00 72.03 N ATOM 721 CA ALA A 50 -3.960 3.283 -30.387 1.00 51.03 C ATOM 722 C ALA A 50 -4.146 3.255 -28.871 1.00 12.03 C ATOM 723 O ALA A 50 -5.125 3.767 -28.349 1.00 12.24 O ATOM 724 CB ALA A 50 -4.077 1.874 -30.964 1.00 12.12 C ATOM 0 H ALA A 50 -2.089 3.282 -31.337 1.00 72.03 H new ATOM 0 HA ALA A 50 -4.747 3.902 -30.818 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -5.045 1.450 -30.695 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -3.988 1.917 -32.050 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -3.282 1.248 -30.560 1.00 12.12 H new ATOM 730 N ALA A 51 -3.167 2.696 -28.177 1.00 52.32 N ATOM 731 CA ALA A 51 -3.205 2.551 -26.721 1.00 4.44 C ATOM 732 C ALA A 51 -3.228 3.918 -26.016 1.00 42.22 C ATOM 733 O ALA A 51 -3.776 4.077 -24.889 1.00 11.11 O ATOM 734 CB ALA A 51 -2.008 1.734 -26.290 1.00 13.05 C ATOM 0 H ALA A 51 -2.318 2.327 -28.605 1.00 52.32 H new ATOM 0 HA ALA A 51 -4.123 2.039 -26.433 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -2.019 1.615 -25.207 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -2.048 0.753 -26.763 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -1.092 2.244 -26.589 1.00 13.05 H new ATOM 740 N CYS A 52 -2.586 4.890 -26.672 1.00 32.44 N ATOM 741 CA CYS A 52 -2.574 6.275 -26.214 1.00 51.42 C ATOM 742 C CYS A 52 -3.936 6.932 -26.437 1.00 23.32 C ATOM 743 O CYS A 52 -4.310 7.860 -25.722 1.00 3.22 O ATOM 744 CB CYS A 52 -1.463 7.060 -26.923 1.00 61.32 C ATOM 745 SG CYS A 52 0.201 6.432 -26.595 1.00 33.32 S ATOM 0 H CYS A 52 -2.062 4.735 -27.533 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.371 6.284 -25.143 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -1.644 7.037 -27.998 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -1.515 8.104 -26.613 1.00 61.32 H new ATOM 0 HG CYS A 52 0.373 5.309 -27.226 1.00 33.32 H new ATOM 751 N LEU A 53 -4.660 6.468 -27.453 1.00 43.35 N ATOM 752 CA LEU A 53 -6.057 6.856 -27.635 1.00 74.32 C ATOM 753 C LEU A 53 -6.898 6.182 -26.559 1.00 2.01 C ATOM 754 O LEU A 53 -7.625 6.842 -25.828 1.00 41.12 O ATOM 755 CB LEU A 53 -6.558 6.461 -29.033 1.00 44.01 C ATOM 756 CG LEU A 53 -5.815 7.116 -30.207 1.00 62.22 C ATOM 757 CD1 LEU A 53 -6.372 6.628 -31.541 1.00 70.12 C ATOM 758 CD2 LEU A 53 -5.893 8.637 -30.112 1.00 15.11 C ATOM 0 H LEU A 53 -4.304 5.825 -28.161 1.00 43.35 H new ATOM 0 HA LEU A 53 -6.144 7.939 -27.547 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -6.482 5.378 -29.135 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -7.615 6.715 -29.107 1.00 44.01 H new ATOM 0 HG LEU A 53 -4.766 6.824 -30.151 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -5.831 7.105 -32.358 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -6.254 5.547 -31.611 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -7.430 6.883 -31.609 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -5.361 9.082 -30.953 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -6.937 8.950 -30.137 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -5.437 8.967 -29.178 1.00 15.11 H new ATOM 770 N GLU A 54 -6.736 4.862 -26.450 1.00 54.41 N ATOM 771 CA GLU A 54 -7.449 4.041 -25.470 1.00 14.33 C ATOM 772 C GLU A 54 -7.244 4.551 -24.047 1.00 52.22 C ATOM 773 O GLU A 54 -8.071 4.287 -23.173 1.00 22.30 O ATOM 774 CB GLU A 54 -7.042 2.563 -25.586 1.00 0.25 C ATOM 775 CG GLU A 54 -7.895 1.753 -26.567 1.00 41.53 C ATOM 776 CD GLU A 54 -7.764 2.200 -28.018 1.00 73.12 C ATOM 777 OE1 GLU A 54 -8.358 3.236 -28.394 1.00 65.32 O ATOM 778 OE2 GLU A 54 -7.081 1.502 -28.798 1.00 55.44 O ATOM 0 H GLU A 54 -6.101 4.329 -27.044 1.00 54.41 H new ATOM 0 HA GLU A 54 -8.512 4.120 -25.695 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -5.999 2.508 -25.898 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -7.105 2.102 -24.600 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -7.614 0.702 -26.495 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -8.941 1.825 -26.268 1.00 41.53 H new ATOM 785 N TYR A 55 -6.142 5.271 -23.807 1.00 63.34 N ATOM 786 CA TYR A 55 -5.950 5.966 -22.518 1.00 53.30 C ATOM 787 C TYR A 55 -7.233 6.690 -22.078 1.00 12.43 C ATOM 788 O TYR A 55 -7.503 6.811 -20.878 1.00 25.40 O ATOM 789 CB TYR A 55 -4.791 6.987 -22.627 1.00 54.33 C ATOM 790 CG TYR A 55 -5.161 8.451 -22.380 1.00 33.53 C ATOM 791 CD1 TYR A 55 -5.561 9.284 -23.423 1.00 54.33 C ATOM 792 CD2 TYR A 55 -5.087 9.002 -21.099 1.00 42.04 C ATOM 793 CE1 TYR A 55 -5.876 10.614 -23.199 1.00 14.43 C ATOM 794 CE2 TYR A 55 -5.396 10.329 -20.872 1.00 5.14 C ATOM 795 CZ TYR A 55 -5.791 11.129 -21.920 1.00 71.24 C ATOM 796 OH TYR A 55 -6.091 12.456 -21.690 1.00 1.32 O ATOM 0 H TYR A 55 -5.378 5.390 -24.473 1.00 63.34 H new ATOM 0 HA TYR A 55 -5.704 5.214 -21.769 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -4.016 6.704 -21.915 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -4.355 6.906 -23.623 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -5.627 8.885 -24.425 1.00 54.33 H new ATOM 0 HD2 TYR A 55 -4.783 8.379 -20.271 1.00 42.04 H new ATOM 0 HE1 TYR A 55 -6.186 11.245 -24.019 1.00 14.43 H new ATOM 0 HE2 TYR A 55 -5.328 10.738 -19.875 1.00 5.14 H new ATOM 0 HH TYR A 55 -5.982 12.656 -20.737 1.00 1.32 H new ATOM 806 N ILE A 56 -8.017 7.149 -23.050 1.00 72.14 N ATOM 807 CA ILE A 56 -9.285 7.814 -22.774 1.00 54.34 C ATOM 808 C ILE A 56 -10.229 6.874 -22.018 1.00 35.30 C ATOM 809 O ILE A 56 -10.860 7.256 -21.031 1.00 14.25 O ATOM 810 CB ILE A 56 -9.961 8.299 -24.091 1.00 50.34 C ATOM 811 CG1 ILE A 56 -11.214 9.127 -23.794 1.00 13.53 C ATOM 812 CG2 ILE A 56 -10.330 7.124 -25.002 1.00 54.41 C ATOM 813 CD1 ILE A 56 -11.786 9.800 -25.024 1.00 32.34 C ATOM 0 H ILE A 56 -7.793 7.071 -24.042 1.00 72.14 H new ATOM 0 HA ILE A 56 -9.078 8.685 -22.152 1.00 54.34 H new ATOM 0 HB ILE A 56 -9.233 8.924 -24.608 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -11.974 8.481 -23.354 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -10.973 9.887 -23.051 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -10.799 7.501 -25.911 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -9.429 6.569 -25.263 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -11.025 6.465 -24.482 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -12.672 10.371 -24.747 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -11.041 10.471 -25.451 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -12.057 9.043 -25.760 1.00 32.34 H new ATOM 825 N GLU A 57 -10.321 5.646 -22.505 1.00 31.32 N ATOM 826 CA GLU A 57 -11.192 4.637 -21.924 1.00 13.01 C ATOM 827 C GLU A 57 -10.610 4.107 -20.610 1.00 51.21 C ATOM 828 O GLU A 57 -11.324 3.940 -19.622 1.00 71.31 O ATOM 829 CB GLU A 57 -11.406 3.508 -22.937 1.00 52.35 C ATOM 830 CG GLU A 57 -12.645 2.663 -22.673 1.00 14.33 C ATOM 831 CD GLU A 57 -13.924 3.477 -22.779 1.00 72.01 C ATOM 832 OE1 GLU A 57 -14.485 3.572 -23.892 1.00 43.21 O ATOM 833 OE2 GLU A 57 -14.369 4.038 -21.755 1.00 53.13 O ATOM 0 H GLU A 57 -9.793 5.321 -23.315 1.00 31.32 H new ATOM 0 HA GLU A 57 -12.158 5.085 -21.690 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -11.479 3.939 -23.935 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.530 2.860 -22.933 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -12.680 1.839 -23.385 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -12.578 2.222 -21.678 1.00 14.33 H new ATOM 840 N GLU A 58 -9.299 3.862 -20.625 1.00 12.22 N ATOM 841 CA GLU A 58 -8.569 3.325 -19.472 1.00 60.15 C ATOM 842 C GLU A 58 -8.850 4.119 -18.198 1.00 33.10 C ATOM 843 O GLU A 58 -9.329 3.571 -17.201 1.00 31.32 O ATOM 844 CB GLU A 58 -7.063 3.350 -19.764 1.00 74.11 C ATOM 845 CG GLU A 58 -6.622 2.363 -20.835 1.00 63.14 C ATOM 846 CD GLU A 58 -6.720 0.923 -20.364 1.00 0.13 C ATOM 847 OE1 GLU A 58 -5.824 0.493 -19.604 1.00 52.44 O ATOM 848 OE2 GLU A 58 -7.683 0.227 -20.741 1.00 74.42 O ATOM 0 H GLU A 58 -8.710 4.031 -21.440 1.00 12.22 H new ATOM 0 HA GLU A 58 -8.909 2.302 -19.311 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -6.780 4.356 -20.074 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -6.521 3.136 -18.843 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -7.238 2.495 -21.724 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -5.594 2.579 -21.125 1.00 63.14 H new ATOM 855 N HIS A 59 -8.544 5.413 -18.246 1.00 11.51 N ATOM 856 CA HIS A 59 -8.667 6.299 -17.087 1.00 45.14 C ATOM 857 C HIS A 59 -7.633 5.953 -16.010 1.00 52.43 C ATOM 858 O HIS A 59 -6.667 6.694 -15.831 1.00 13.30 O ATOM 859 CB HIS A 59 -10.091 6.286 -16.500 1.00 40.10 C ATOM 860 CG HIS A 59 -11.123 6.878 -17.413 1.00 63.15 C ATOM 861 ND1 HIS A 59 -12.230 6.185 -17.856 1.00 32.20 N ATOM 862 CD2 HIS A 59 -11.215 8.113 -17.959 1.00 71.52 C ATOM 863 CE1 HIS A 59 -12.957 6.970 -18.628 1.00 40.20 C ATOM 864 NE2 HIS A 59 -12.363 8.146 -18.708 1.00 25.42 N ATOM 0 H HIS A 59 -8.204 5.878 -19.088 1.00 11.51 H new ATOM 0 HA HIS A 59 -8.467 7.311 -17.439 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -10.370 5.258 -16.268 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -10.092 6.836 -15.559 1.00 40.10 H new ATOM 0 HD2 HIS A 59 -10.513 8.923 -17.829 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -13.882 6.696 -19.113 1.00 40.20 H new ATOM 0 HE2 HIS A 59 -12.702 8.948 -19.240 1.00 25.42 H new