USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=6 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= 0.197 K(o=0.2,f=-3.4!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 27 HIS : no HE2:sc= -0.184 K(o=-0.18,f=-2.4!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HE2:sc= -0.228 K(o=-0.23,f=-5!) 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 HE2:sc= -1.17 K(o=-1.2,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -1.397 6.073 -24.005 1.00 33.31 N ATOM 206 CA PHE A 17 -1.609 5.840 -22.586 1.00 3.42 C ATOM 207 C PHE A 17 -0.283 5.494 -21.914 1.00 71.15 C ATOM 208 O PHE A 17 0.228 4.383 -22.041 1.00 4.05 O ATOM 209 CB PHE A 17 -2.628 4.707 -22.363 1.00 25.25 C ATOM 210 CG PHE A 17 -3.003 4.480 -20.915 1.00 23.11 C ATOM 211 CD1 PHE A 17 -3.764 5.414 -20.225 1.00 74.21 C ATOM 212 CD2 PHE A 17 -2.600 3.330 -20.249 1.00 3.25 C ATOM 213 CE1 PHE A 17 -4.112 5.208 -18.902 1.00 70.22 C ATOM 214 CE2 PHE A 17 -2.945 3.121 -18.925 1.00 25.21 C ATOM 215 CZ PHE A 17 -3.702 4.060 -18.253 1.00 45.40 C ATOM 0 HA PHE A 17 -2.010 6.751 -22.142 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -3.532 4.931 -22.929 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -2.219 3.782 -22.769 1.00 25.25 H new ATOM 0 HD1 PHE A 17 -4.089 6.313 -20.728 1.00 74.21 H new ATOM 0 HD2 PHE A 17 -2.011 2.590 -20.770 1.00 3.25 H new ATOM 0 HE1 PHE A 17 -4.703 5.944 -18.377 1.00 70.22 H new ATOM 0 HE2 PHE A 17 -2.622 2.224 -18.418 1.00 25.21 H new ATOM 0 HZ PHE A 17 -3.973 3.897 -17.220 1.00 45.40 H new ATOM 225 N PHE A 18 0.266 6.475 -21.218 1.00 10.51 N ATOM 226 CA PHE A 18 1.403 6.284 -20.338 1.00 50.04 C ATOM 227 C PHE A 18 1.216 7.208 -19.150 1.00 10.14 C ATOM 228 O PHE A 18 0.897 8.386 -19.322 1.00 64.22 O ATOM 229 CB PHE A 18 2.743 6.555 -21.056 1.00 0.03 C ATOM 230 CG PHE A 18 2.881 7.936 -21.662 1.00 53.34 C ATOM 231 CD1 PHE A 18 3.375 8.997 -20.914 1.00 52.42 C ATOM 232 CD2 PHE A 18 2.522 8.168 -22.983 1.00 61.11 C ATOM 233 CE1 PHE A 18 3.506 10.256 -21.471 1.00 42.02 C ATOM 234 CE2 PHE A 18 2.653 9.426 -23.544 1.00 74.44 C ATOM 235 CZ PHE A 18 3.143 10.472 -22.786 1.00 11.54 C ATOM 0 H PHE A 18 -0.070 7.437 -21.250 1.00 10.51 H new ATOM 0 HA PHE A 18 1.448 5.245 -20.011 1.00 50.04 H new ATOM 0 HB2 PHE A 18 3.555 6.405 -20.345 1.00 0.03 H new ATOM 0 HB3 PHE A 18 2.870 5.815 -21.846 1.00 0.03 H new ATOM 0 HD1 PHE A 18 3.660 8.837 -19.885 1.00 52.42 H new ATOM 0 HD2 PHE A 18 2.135 7.356 -23.581 1.00 61.11 H new ATOM 0 HE1 PHE A 18 3.893 11.071 -20.877 1.00 42.02 H new ATOM 0 HE2 PHE A 18 2.372 9.590 -24.574 1.00 74.44 H new ATOM 0 HZ PHE A 18 3.242 11.456 -23.220 1.00 11.54 H new ATOM 245 N VAL A 19 1.378 6.679 -17.949 1.00 64.01 N ATOM 246 CA VAL A 19 1.012 7.422 -16.749 1.00 61.04 C ATOM 247 C VAL A 19 2.019 7.175 -15.622 1.00 43.40 C ATOM 248 O VAL A 19 2.284 6.027 -15.236 1.00 52.44 O ATOM 249 CB VAL A 19 -0.425 7.054 -16.272 1.00 53.32 C ATOM 250 CG1 VAL A 19 -0.825 7.888 -15.054 1.00 65.33 C ATOM 251 CG2 VAL A 19 -1.453 7.221 -17.407 1.00 2.33 C ATOM 0 H VAL A 19 1.756 5.748 -17.777 1.00 64.01 H new ATOM 0 HA VAL A 19 1.028 8.481 -17.005 1.00 61.04 H new ATOM 0 HB VAL A 19 -0.417 6.004 -15.981 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -1.832 7.613 -14.740 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.126 7.700 -14.239 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -0.802 8.946 -15.314 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -2.445 6.956 -17.041 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -1.456 8.257 -17.746 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -1.187 6.568 -18.238 1.00 2.33 H new ATOM 261 N LEU A 20 2.589 8.267 -15.123 1.00 71.33 N ATOM 262 CA LEU A 20 3.539 8.231 -14.019 1.00 52.24 C ATOM 263 C LEU A 20 2.802 8.442 -12.702 1.00 2.41 C ATOM 264 O LEU A 20 2.042 9.399 -12.556 1.00 61.32 O ATOM 265 CB LEU A 20 4.599 9.325 -14.208 1.00 34.34 C ATOM 266 CG LEU A 20 5.730 9.343 -13.164 1.00 23.03 C ATOM 267 CD1 LEU A 20 6.531 8.046 -13.216 1.00 45.00 C ATOM 268 CD2 LEU A 20 6.642 10.553 -13.373 1.00 31.20 C ATOM 0 H LEU A 20 2.403 9.206 -15.475 1.00 71.33 H new ATOM 0 HA LEU A 20 4.033 7.259 -14.001 1.00 52.24 H new ATOM 0 HB2 LEU A 20 5.043 9.208 -15.197 1.00 34.34 H new ATOM 0 HB3 LEU A 20 4.101 10.295 -14.195 1.00 34.34 H new ATOM 0 HG LEU A 20 5.280 9.426 -12.175 1.00 23.03 H new ATOM 0 HD11 LEU A 20 7.325 8.079 -12.470 1.00 45.00 H new ATOM 0 HD12 LEU A 20 5.872 7.203 -13.007 1.00 45.00 H new ATOM 0 HD13 LEU A 20 6.968 7.928 -14.207 1.00 45.00 H new ATOM 0 HD21 LEU A 20 7.434 10.545 -12.624 1.00 31.20 H new ATOM 0 HD22 LEU A 20 7.084 10.508 -14.369 1.00 31.20 H new ATOM 0 HD23 LEU A 20 6.059 11.469 -13.275 1.00 31.20 H new ATOM 280 N VAL A 21 3.025 7.544 -11.755 1.00 52.14 N ATOM 281 CA VAL A 21 2.350 7.600 -10.463 1.00 71.23 C ATOM 282 C VAL A 21 3.362 7.697 -9.323 1.00 12.22 C ATOM 283 O VAL A 21 4.320 6.924 -9.251 1.00 72.33 O ATOM 284 CB VAL A 21 1.446 6.358 -10.238 1.00 12.52 C ATOM 285 CG1 VAL A 21 0.715 6.442 -8.896 1.00 73.44 C ATOM 286 CG2 VAL A 21 0.453 6.202 -11.386 1.00 14.24 C ATOM 0 H VAL A 21 3.672 6.762 -11.856 1.00 52.14 H new ATOM 0 HA VAL A 21 1.724 8.493 -10.469 1.00 71.23 H new ATOM 0 HB VAL A 21 2.086 5.476 -10.214 1.00 12.52 H new ATOM 0 HG11 VAL A 21 0.090 5.559 -8.766 1.00 73.44 H new ATOM 0 HG12 VAL A 21 1.444 6.493 -8.087 1.00 73.44 H new ATOM 0 HG13 VAL A 21 0.090 7.335 -8.877 1.00 73.44 H new ATOM 0 HG21 VAL A 21 -0.172 5.326 -11.210 1.00 14.24 H new ATOM 0 HG22 VAL A 21 -0.176 7.090 -11.446 1.00 14.24 H new ATOM 0 HG23 VAL A 21 0.996 6.078 -12.323 1.00 14.24 H new ATOM 296 N ASN A 22 3.151 8.668 -8.451 1.00 5.53 N ATOM 297 CA ASN A 22 3.938 8.800 -7.233 1.00 74.14 C ATOM 298 C ASN A 22 3.224 8.068 -6.101 1.00 13.30 C ATOM 299 O ASN A 22 1.997 7.958 -6.114 1.00 42.42 O ATOM 300 CB ASN A 22 4.132 10.287 -6.886 1.00 33.32 C ATOM 301 CG ASN A 22 4.880 10.507 -5.579 1.00 72.42 C ATOM 302 OD1 ASN A 22 5.688 9.677 -5.159 1.00 41.10 O ATOM 303 ND2 ASN A 22 4.624 11.631 -4.930 1.00 14.32 N ATOM 0 H ASN A 22 2.434 9.384 -8.565 1.00 5.53 H new ATOM 0 HA ASN A 22 4.924 8.358 -7.379 1.00 74.14 H new ATOM 0 HB2 ASN A 22 4.677 10.774 -7.695 1.00 33.32 H new ATOM 0 HB3 ASN A 22 3.156 10.769 -6.824 1.00 33.32 H new ATOM 0 HD21 ASN A 22 5.102 11.833 -4.052 1.00 14.32 H new ATOM 0 HD22 ASN A 22 3.949 12.296 -5.308 1.00 14.32 H new ATOM 310 N ASP A 23 3.990 7.581 -5.123 1.00 70.14 N ATOM 311 CA ASP A 23 3.442 6.787 -4.010 1.00 12.10 C ATOM 312 C ASP A 23 2.309 7.544 -3.301 1.00 71.41 C ATOM 313 O ASP A 23 1.473 6.949 -2.623 1.00 71.12 O ATOM 314 CB ASP A 23 4.564 6.434 -3.012 1.00 34.54 C ATOM 315 CG ASP A 23 4.142 5.389 -1.982 1.00 42.35 C ATOM 316 OD1 ASP A 23 4.272 4.176 -2.262 1.00 24.14 O ATOM 317 OD2 ASP A 23 3.690 5.770 -0.881 1.00 1.54 O ATOM 0 H ASP A 23 4.999 7.721 -5.075 1.00 70.14 H new ATOM 0 HA ASP A 23 3.026 5.864 -4.415 1.00 12.10 H new ATOM 0 HB2 ASP A 23 5.429 6.064 -3.563 1.00 34.54 H new ATOM 0 HB3 ASP A 23 4.879 7.340 -2.494 1.00 34.54 H new ATOM 322 N GLU A 24 2.281 8.864 -3.490 1.00 62.34 N ATOM 323 CA GLU A 24 1.243 9.725 -2.921 1.00 11.53 C ATOM 324 C GLU A 24 -0.028 9.729 -3.787 1.00 61.53 C ATOM 325 O GLU A 24 -0.836 10.659 -3.703 1.00 72.22 O ATOM 326 CB GLU A 24 1.780 11.153 -2.787 1.00 73.32 C ATOM 327 CG GLU A 24 3.013 11.264 -1.898 1.00 13.22 C ATOM 328 CD GLU A 24 3.542 12.684 -1.827 1.00 2.14 C ATOM 329 OE1 GLU A 24 2.992 13.488 -1.051 1.00 11.22 O ATOM 330 OE2 GLU A 24 4.497 13.010 -2.563 1.00 51.24 O ATOM 0 H GLU A 24 2.977 9.366 -4.041 1.00 62.34 H new ATOM 0 HA GLU A 24 0.978 9.331 -1.940 1.00 11.53 H new ATOM 0 HB2 GLU A 24 2.023 11.535 -3.779 1.00 73.32 H new ATOM 0 HB3 GLU A 24 0.994 11.791 -2.383 1.00 73.32 H new ATOM 0 HG2 GLU A 24 2.767 10.919 -0.894 1.00 13.22 H new ATOM 0 HG3 GLU A 24 3.794 10.606 -2.279 1.00 13.22 H new ATOM 337 N GLU A 25 -0.187 8.699 -4.622 1.00 62.13 N ATOM 338 CA GLU A 25 -1.366 8.545 -5.488 1.00 0.22 C ATOM 339 C GLU A 25 -1.445 9.652 -6.547 1.00 61.13 C ATOM 340 O GLU A 25 -2.466 9.814 -7.218 1.00 70.13 O ATOM 341 CB GLU A 25 -2.657 8.506 -4.654 1.00 4.34 C ATOM 342 CG GLU A 25 -2.733 7.316 -3.703 1.00 45.50 C ATOM 343 CD GLU A 25 -4.018 7.296 -2.897 1.00 73.30 C ATOM 344 OE1 GLU A 25 -5.033 6.768 -3.398 1.00 62.44 O ATOM 345 OE2 GLU A 25 -4.020 7.802 -1.755 1.00 32.12 O ATOM 0 H GLU A 25 0.495 7.947 -4.719 1.00 62.13 H new ATOM 0 HA GLU A 25 -1.260 7.595 -6.011 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -2.735 9.427 -4.077 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -3.514 8.478 -5.327 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -2.653 6.392 -4.276 1.00 45.50 H new ATOM 0 HG3 GLU A 25 -1.882 7.344 -3.023 1.00 45.50 H new ATOM 352 N GLN A 26 -0.356 10.401 -6.703 1.00 10.22 N ATOM 353 CA GLN A 26 -0.279 11.442 -7.724 1.00 54.01 C ATOM 354 C GLN A 26 -0.066 10.795 -9.091 1.00 30.13 C ATOM 355 O GLN A 26 0.947 10.139 -9.317 1.00 21.03 O ATOM 356 CB GLN A 26 0.862 12.421 -7.399 1.00 31.13 C ATOM 357 CG GLN A 26 1.098 13.484 -8.468 1.00 12.34 C ATOM 358 CD GLN A 26 2.163 14.488 -8.069 1.00 24.51 C ATOM 359 OE1 GLN A 26 3.353 14.289 -8.320 1.00 3.34 O ATOM 360 NE2 GLN A 26 1.745 15.575 -7.443 1.00 4.44 N ATOM 0 H GLN A 26 0.486 10.306 -6.135 1.00 10.22 H new ATOM 0 HA GLN A 26 -1.212 12.005 -7.741 1.00 54.01 H new ATOM 0 HB2 GLN A 26 0.643 12.916 -6.453 1.00 31.13 H new ATOM 0 HB3 GLN A 26 1.782 11.854 -7.257 1.00 31.13 H new ATOM 0 HG2 GLN A 26 1.392 12.999 -9.399 1.00 12.34 H new ATOM 0 HG3 GLN A 26 0.164 14.010 -8.664 1.00 12.34 H new ATOM 0 HE21 GLN A 26 0.751 15.704 -7.253 1.00 4.44 H new ATOM 0 HE22 GLN A 26 2.416 16.285 -7.150 1.00 4.44 H new ATOM 369 N HIS A 27 -1.022 10.985 -9.996 1.00 62.23 N ATOM 370 CA HIS A 27 -0.995 10.322 -11.302 1.00 32.31 C ATOM 371 C HIS A 27 -1.026 11.337 -12.439 1.00 32.43 C ATOM 372 O HIS A 27 -2.055 11.963 -12.704 1.00 70.43 O ATOM 373 CB HIS A 27 -2.167 9.330 -11.428 1.00 4.31 C ATOM 374 CG HIS A 27 -3.485 9.865 -10.946 1.00 71.13 C ATOM 375 ND1 HIS A 27 -4.223 10.813 -11.626 1.00 63.43 N ATOM 376 CD2 HIS A 27 -4.198 9.571 -9.832 1.00 74.11 C ATOM 377 CE1 HIS A 27 -5.328 11.074 -10.952 1.00 60.13 C ATOM 378 NE2 HIS A 27 -5.337 10.333 -9.862 1.00 72.25 N ATOM 0 H HIS A 27 -1.828 11.593 -9.851 1.00 62.23 H new ATOM 0 HA HIS A 27 -0.060 9.767 -11.377 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -2.268 9.036 -12.473 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -1.926 8.428 -10.865 1.00 4.31 H new ATOM 0 HD1 HIS A 27 -3.956 11.244 -12.511 1.00 63.43 H new ATOM 0 HD2 HIS A 27 -3.920 8.866 -9.062 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -6.095 11.776 -11.244 1.00 60.13 H new ATOM 387 N SER A 28 0.111 11.482 -13.108 1.00 43.31 N ATOM 388 CA SER A 28 0.264 12.413 -14.220 1.00 70.43 C ATOM 389 C SER A 28 0.942 11.697 -15.392 1.00 3.04 C ATOM 390 O SER A 28 1.056 10.472 -15.387 1.00 45.11 O ATOM 391 CB SER A 28 1.103 13.618 -13.771 1.00 24.32 C ATOM 392 OG SER A 28 0.549 14.232 -12.620 1.00 33.21 O ATOM 0 H SER A 28 0.957 10.955 -12.894 1.00 43.31 H new ATOM 0 HA SER A 28 -0.715 12.769 -14.541 1.00 70.43 H new ATOM 0 HB2 SER A 28 2.122 13.295 -13.558 1.00 24.32 H new ATOM 0 HB3 SER A 28 1.161 14.345 -14.581 1.00 24.32 H new ATOM 0 HG SER A 28 1.105 14.995 -12.356 1.00 33.21 H new ATOM 398 N LEU A 29 1.380 12.452 -16.396 1.00 3.41 N ATOM 399 CA LEU A 29 2.145 11.883 -17.508 1.00 62.52 C ATOM 400 C LEU A 29 3.610 12.290 -17.371 1.00 23.32 C ATOM 401 O LEU A 29 3.924 13.243 -16.656 1.00 31.35 O ATOM 402 CB LEU A 29 1.582 12.319 -18.879 1.00 32.03 C ATOM 403 CG LEU A 29 1.597 13.831 -19.183 1.00 23.25 C ATOM 404 CD1 LEU A 29 1.382 14.078 -20.677 1.00 5.44 C ATOM 405 CD2 LEU A 29 0.530 14.566 -18.369 1.00 25.14 C ATOM 0 H LEU A 29 1.220 13.457 -16.465 1.00 3.41 H new ATOM 0 HA LEU A 29 2.061 10.797 -17.463 1.00 62.52 H new ATOM 0 HB2 LEU A 29 2.149 11.809 -19.658 1.00 32.03 H new ATOM 0 HB3 LEU A 29 0.553 11.967 -18.952 1.00 32.03 H new ATOM 0 HG LEU A 29 2.574 14.221 -18.897 1.00 23.25 H new ATOM 0 HD11 LEU A 29 1.395 15.150 -20.874 1.00 5.44 H new ATOM 0 HD12 LEU A 29 2.178 13.595 -21.244 1.00 5.44 H new ATOM 0 HD13 LEU A 29 0.419 13.666 -20.979 1.00 5.44 H new ATOM 0 HD21 LEU A 29 0.563 15.630 -18.603 1.00 25.14 H new ATOM 0 HD22 LEU A 29 -0.455 14.170 -18.618 1.00 25.14 H new ATOM 0 HD23 LEU A 29 0.721 14.422 -17.305 1.00 25.14 H new ATOM 417 N TRP A 30 4.503 11.577 -18.054 1.00 23.42 N ATOM 418 CA TRP A 30 5.942 11.787 -17.891 1.00 41.14 C ATOM 419 C TRP A 30 6.644 11.908 -19.247 1.00 34.24 C ATOM 420 O TRP A 30 6.248 11.261 -20.219 1.00 3.43 O ATOM 421 CB TRP A 30 6.552 10.636 -17.075 1.00 13.11 C ATOM 422 CG TRP A 30 6.370 9.278 -17.701 1.00 12.31 C ATOM 423 CD1 TRP A 30 5.213 8.557 -17.778 1.00 71.00 C ATOM 424 CD2 TRP A 30 7.383 8.475 -18.319 1.00 3.12 C ATOM 425 NE1 TRP A 30 5.442 7.363 -18.417 1.00 33.35 N ATOM 426 CE2 TRP A 30 6.767 7.289 -18.757 1.00 25.44 C ATOM 427 CE3 TRP A 30 8.751 8.649 -18.549 1.00 53.21 C ATOM 428 CZ2 TRP A 30 7.473 6.281 -19.409 1.00 51.20 C ATOM 429 CZ3 TRP A 30 9.449 7.647 -19.195 1.00 55.34 C ATOM 430 CH2 TRP A 30 8.810 6.477 -19.619 1.00 73.31 C ATOM 0 H TRP A 30 4.257 10.849 -18.725 1.00 23.42 H new ATOM 0 HA TRP A 30 6.090 12.724 -17.354 1.00 41.14 H new ATOM 0 HB2 TRP A 30 7.617 10.824 -16.942 1.00 13.11 H new ATOM 0 HB3 TRP A 30 6.103 10.630 -16.082 1.00 13.11 H new ATOM 0 HD1 TRP A 30 4.257 8.879 -17.392 1.00 71.00 H new ATOM 0 HE1 TRP A 30 4.740 6.648 -18.607 1.00 33.35 H new ATOM 0 HE3 TRP A 30 9.253 9.550 -18.228 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 6.982 5.377 -19.737 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 10.507 7.769 -19.376 1.00 55.34 H new ATOM 0 HH2 TRP A 30 9.384 5.713 -20.122 1.00 73.31 H new ATOM 441 N PRO A 31 7.687 12.755 -19.333 1.00 52.54 N ATOM 442 CA PRO A 31 8.484 12.909 -20.553 1.00 35.33 C ATOM 443 C PRO A 31 9.328 11.663 -20.826 1.00 43.41 C ATOM 444 O PRO A 31 10.348 11.438 -20.173 1.00 35.31 O ATOM 445 CB PRO A 31 9.382 14.131 -20.262 1.00 30.22 C ATOM 446 CG PRO A 31 8.815 14.757 -19.027 1.00 33.12 C ATOM 447 CD PRO A 31 8.168 13.639 -18.260 1.00 24.30 C ATOM 0 HA PRO A 31 7.864 13.044 -21.439 1.00 35.33 H new ATOM 0 HB2 PRO A 31 10.418 13.829 -20.109 1.00 30.22 H new ATOM 0 HB3 PRO A 31 9.374 14.832 -21.097 1.00 30.22 H new ATOM 0 HG2 PRO A 31 9.597 15.235 -18.437 1.00 33.12 H new ATOM 0 HG3 PRO A 31 8.089 15.530 -19.279 1.00 33.12 H new ATOM 0 HD2 PRO A 31 8.877 13.133 -17.604 1.00 24.30 H new ATOM 0 HD3 PRO A 31 7.352 13.996 -17.632 1.00 24.30 H new ATOM 455 N ALA A 32 8.887 10.855 -21.788 1.00 64.13 N ATOM 456 CA ALA A 32 9.561 9.600 -22.127 1.00 5.22 C ATOM 457 C ALA A 32 11.008 9.828 -22.577 1.00 54.03 C ATOM 458 O ALA A 32 11.843 8.925 -22.494 1.00 51.42 O ATOM 459 CB ALA A 32 8.771 8.866 -23.206 1.00 31.45 C ATOM 0 H ALA A 32 8.059 11.048 -22.352 1.00 64.13 H new ATOM 0 HA ALA A 32 9.601 8.986 -21.227 1.00 5.22 H new ATOM 0 HB1 ALA A 32 9.276 7.933 -23.455 1.00 31.45 H new ATOM 0 HB2 ALA A 32 7.768 8.649 -22.838 1.00 31.45 H new ATOM 0 HB3 ALA A 32 8.704 9.491 -24.096 1.00 31.45 H new ATOM 465 N PHE A 33 11.304 11.038 -23.039 1.00 65.24 N ATOM 466 CA PHE A 33 12.643 11.371 -23.528 1.00 41.30 C ATOM 467 C PHE A 33 13.570 11.787 -22.382 1.00 64.43 C ATOM 468 O PHE A 33 14.720 12.170 -22.612 1.00 54.03 O ATOM 469 CB PHE A 33 12.569 12.483 -24.588 1.00 70.23 C ATOM 470 CG PHE A 33 11.999 13.792 -24.086 1.00 14.54 C ATOM 471 CD1 PHE A 33 10.631 14.030 -24.121 1.00 34.35 C ATOM 472 CD2 PHE A 33 12.833 14.787 -23.587 1.00 21.21 C ATOM 473 CE1 PHE A 33 10.108 15.227 -23.668 1.00 3.51 C ATOM 474 CE2 PHE A 33 12.313 15.986 -23.134 1.00 25.54 C ATOM 475 CZ PHE A 33 10.950 16.207 -23.175 1.00 72.43 C ATOM 0 H PHE A 33 10.636 11.807 -23.086 1.00 65.24 H new ATOM 0 HA PHE A 33 13.061 10.475 -23.987 1.00 41.30 H new ATOM 0 HB2 PHE A 33 13.571 12.663 -24.978 1.00 70.23 H new ATOM 0 HB3 PHE A 33 11.961 12.133 -25.422 1.00 70.23 H new ATOM 0 HD1 PHE A 33 9.967 13.270 -24.507 1.00 34.35 H new ATOM 0 HD2 PHE A 33 13.900 14.621 -23.553 1.00 21.21 H new ATOM 0 HE1 PHE A 33 9.042 15.397 -23.699 1.00 3.51 H new ATOM 0 HE2 PHE A 33 12.973 16.749 -22.748 1.00 25.54 H new ATOM 0 HZ PHE A 33 10.543 17.143 -22.823 1.00 72.43 H new ATOM 485 N ALA A 34 13.071 11.701 -21.151 1.00 11.31 N ATOM 486 CA ALA A 34 13.841 12.086 -19.970 1.00 4.15 C ATOM 487 C ALA A 34 13.942 10.922 -18.988 1.00 15.35 C ATOM 488 O ALA A 34 13.174 9.959 -19.068 1.00 1.33 O ATOM 489 CB ALA A 34 13.204 13.299 -19.299 1.00 42.14 C ATOM 0 H ALA A 34 12.130 11.366 -20.945 1.00 11.31 H new ATOM 0 HA ALA A 34 14.850 12.351 -20.286 1.00 4.15 H new ATOM 0 HB1 ALA A 34 13.786 13.576 -18.420 1.00 42.14 H new ATOM 0 HB2 ALA A 34 13.184 14.134 -20.000 1.00 42.14 H new ATOM 0 HB3 ALA A 34 12.186 13.055 -18.997 1.00 42.14 H new ATOM 495 N ASP A 35 14.896 11.018 -18.069 1.00 65.10 N ATOM 496 CA ASP A 35 15.107 9.989 -17.053 1.00 21.44 C ATOM 497 C ASP A 35 14.151 10.188 -15.881 1.00 35.34 C ATOM 498 O ASP A 35 14.002 11.304 -15.375 1.00 10.32 O ATOM 499 CB ASP A 35 16.560 10.017 -16.551 1.00 10.33 C ATOM 500 CG ASP A 35 16.796 9.051 -15.397 1.00 71.31 C ATOM 501 OD1 ASP A 35 16.906 7.832 -15.645 1.00 62.15 O ATOM 502 OD2 ASP A 35 16.874 9.503 -14.236 1.00 74.13 O ATOM 0 H ASP A 35 15.542 11.805 -18.005 1.00 65.10 H new ATOM 0 HA ASP A 35 14.909 9.018 -17.508 1.00 21.44 H new ATOM 0 HB2 ASP A 35 17.230 9.767 -17.373 1.00 10.33 H new ATOM 0 HB3 ASP A 35 16.811 11.028 -16.232 1.00 10.33 H new ATOM 507 N VAL A 36 13.508 9.105 -15.455 1.00 51.02 N ATOM 508 CA VAL A 36 12.581 9.146 -14.328 1.00 14.20 C ATOM 509 C VAL A 36 13.347 9.022 -13.009 1.00 74.22 C ATOM 510 O VAL A 36 13.990 8.000 -12.759 1.00 4.35 O ATOM 511 CB VAL A 36 11.532 8.006 -14.420 1.00 52.15 C ATOM 512 CG1 VAL A 36 10.544 8.076 -13.256 1.00 54.14 C ATOM 513 CG2 VAL A 36 10.796 8.056 -15.758 1.00 3.12 C ATOM 0 H VAL A 36 13.613 8.182 -15.876 1.00 51.02 H new ATOM 0 HA VAL A 36 12.060 10.103 -14.363 1.00 14.20 H new ATOM 0 HB VAL A 36 12.061 7.055 -14.356 1.00 52.15 H new ATOM 0 HG11 VAL A 36 9.820 7.266 -13.344 1.00 54.14 H new ATOM 0 HG12 VAL A 36 11.084 7.979 -12.314 1.00 54.14 H new ATOM 0 HG13 VAL A 36 10.023 9.033 -13.278 1.00 54.14 H new ATOM 0 HG21 VAL A 36 10.065 7.248 -15.802 1.00 3.12 H new ATOM 0 HG22 VAL A 36 10.285 9.014 -15.856 1.00 3.12 H new ATOM 0 HG23 VAL A 36 11.512 7.942 -16.572 1.00 3.12 H new ATOM 523 N PRO A 37 13.315 10.066 -12.157 1.00 42.20 N ATOM 524 CA PRO A 37 14.005 10.043 -10.857 1.00 21.34 C ATOM 525 C PRO A 37 13.486 8.926 -9.947 1.00 1.14 C ATOM 526 O PRO A 37 12.302 8.573 -9.990 1.00 71.23 O ATOM 527 CB PRO A 37 13.699 11.427 -10.253 1.00 33.33 C ATOM 528 CG PRO A 37 13.302 12.276 -11.414 1.00 74.14 C ATOM 529 CD PRO A 37 12.623 11.349 -12.386 1.00 3.15 C ATOM 0 HA PRO A 37 15.072 9.847 -10.966 1.00 21.34 H new ATOM 0 HB2 PRO A 37 12.899 11.368 -9.516 1.00 33.33 H new ATOM 0 HB3 PRO A 37 14.571 11.837 -9.744 1.00 33.33 H new ATOM 0 HG2 PRO A 37 12.630 13.076 -11.102 1.00 74.14 H new ATOM 0 HG3 PRO A 37 14.172 12.750 -11.868 1.00 74.14 H new ATOM 0 HD2 PRO A 37 11.553 11.272 -12.190 1.00 3.15 H new ATOM 0 HD3 PRO A 37 12.735 11.690 -13.415 1.00 3.15 H new ATOM 537 N ALA A 38 14.377 8.374 -9.128 1.00 5.25 N ATOM 538 CA ALA A 38 14.021 7.314 -8.195 1.00 34.34 C ATOM 539 C ALA A 38 12.918 7.779 -7.245 1.00 32.33 C ATOM 540 O ALA A 38 12.943 8.914 -6.754 1.00 13.31 O ATOM 541 CB ALA A 38 15.252 6.872 -7.414 1.00 11.05 C ATOM 0 H ALA A 38 15.359 8.648 -9.094 1.00 5.25 H new ATOM 0 HA ALA A 38 13.642 6.463 -8.761 1.00 34.34 H new ATOM 0 HB1 ALA A 38 14.976 6.079 -6.719 1.00 11.05 H new ATOM 0 HB2 ALA A 38 16.008 6.501 -8.106 1.00 11.05 H new ATOM 0 HB3 ALA A 38 15.653 7.719 -6.858 1.00 11.05 H new ATOM 547 N GLY A 39 11.952 6.902 -6.999 1.00 34.21 N ATOM 548 CA GLY A 39 10.823 7.234 -6.148 1.00 13.01 C ATOM 549 C GLY A 39 9.528 7.276 -6.937 1.00 60.32 C ATOM 550 O GLY A 39 8.470 6.890 -6.437 1.00 53.32 O ATOM 0 H GLY A 39 11.931 5.956 -7.379 1.00 34.21 H new ATOM 0 HA2 GLY A 39 10.740 6.498 -5.348 1.00 13.01 H new ATOM 0 HA3 GLY A 39 10.994 8.201 -5.675 1.00 13.01 H new ATOM 554 N TRP A 40 9.621 7.737 -8.181 1.00 51.51 N ATOM 555 CA TRP A 40 8.472 7.780 -9.080 1.00 73.43 C ATOM 556 C TRP A 40 8.257 6.402 -9.702 1.00 13.52 C ATOM 557 O TRP A 40 9.219 5.719 -10.051 1.00 74.51 O ATOM 558 CB TRP A 40 8.696 8.818 -10.186 1.00 45.14 C ATOM 559 CG TRP A 40 8.931 10.210 -9.682 1.00 44.13 C ATOM 560 CD1 TRP A 40 10.109 10.732 -9.230 1.00 34.43 C ATOM 561 CD2 TRP A 40 7.967 11.263 -9.594 1.00 12.14 C ATOM 562 NE1 TRP A 40 9.931 12.039 -8.860 1.00 74.20 N ATOM 563 CE2 TRP A 40 8.629 12.390 -9.078 1.00 71.13 C ATOM 564 CE3 TRP A 40 6.609 11.361 -9.905 1.00 32.41 C ATOM 565 CZ2 TRP A 40 7.981 13.599 -8.863 1.00 14.53 C ATOM 566 CZ3 TRP A 40 5.966 12.564 -9.692 1.00 71.15 C ATOM 567 CH2 TRP A 40 6.654 13.669 -9.177 1.00 62.31 C ATOM 0 H TRP A 40 10.486 8.088 -8.591 1.00 51.51 H new ATOM 0 HA TRP A 40 7.588 8.064 -8.508 1.00 73.43 H new ATOM 0 HB2 TRP A 40 9.551 8.512 -10.788 1.00 45.14 H new ATOM 0 HB3 TRP A 40 7.828 8.824 -10.845 1.00 45.14 H new ATOM 0 HD1 TRP A 40 11.044 10.194 -9.173 1.00 34.43 H new ATOM 0 HE1 TRP A 40 10.654 12.651 -8.483 1.00 74.20 H new ATOM 0 HE3 TRP A 40 6.073 10.513 -10.304 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 8.507 14.453 -8.462 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 4.916 12.654 -9.926 1.00 71.15 H new ATOM 0 HH2 TRP A 40 6.124 14.597 -9.025 1.00 62.31 H new ATOM 578 N ARG A 41 7.002 5.992 -9.844 1.00 24.31 N ATOM 579 CA ARG A 41 6.684 4.673 -10.375 1.00 20.05 C ATOM 580 C ARG A 41 5.695 4.796 -11.531 1.00 55.23 C ATOM 581 O ARG A 41 4.639 5.396 -11.386 1.00 13.03 O ATOM 582 CB ARG A 41 6.094 3.819 -9.245 1.00 53.34 C ATOM 583 CG ARG A 41 5.948 2.335 -9.564 1.00 52.42 C ATOM 584 CD ARG A 41 5.409 1.570 -8.358 1.00 12.34 C ATOM 585 NE ARG A 41 5.431 0.122 -8.559 1.00 63.22 N ATOM 586 CZ ARG A 41 5.256 -0.769 -7.580 1.00 44.45 C ATOM 587 NH1 ARG A 41 5.008 -0.367 -6.337 1.00 42.12 N ATOM 588 NH2 ARG A 41 5.322 -2.063 -7.848 1.00 31.14 N ATOM 0 H ARG A 41 6.188 6.555 -9.598 1.00 24.31 H new ATOM 0 HA ARG A 41 7.587 4.197 -10.756 1.00 20.05 H new ATOM 0 HB2 ARG A 41 6.726 3.925 -8.363 1.00 53.34 H new ATOM 0 HB3 ARG A 41 5.113 4.217 -8.984 1.00 53.34 H new ATOM 0 HG2 ARG A 41 5.276 2.206 -10.412 1.00 52.42 H new ATOM 0 HG3 ARG A 41 6.914 1.925 -9.858 1.00 52.42 H new ATOM 0 HD2 ARG A 41 6.002 1.821 -7.478 1.00 12.34 H new ATOM 0 HD3 ARG A 41 4.387 1.890 -8.156 1.00 12.34 H new ATOM 0 HE ARG A 41 5.590 -0.229 -9.504 1.00 63.22 H new ATOM 0 HH11 ARG A 41 4.950 0.629 -6.125 1.00 42.12 H new ATOM 0 HH12 ARG A 41 4.876 -1.055 -5.595 1.00 42.12 H new ATOM 0 HH21 ARG A 41 5.506 -2.378 -8.801 1.00 31.14 H new ATOM 0 HH22 ARG A 41 5.189 -2.746 -7.102 1.00 31.14 H new ATOM 602 N VAL A 42 6.035 4.225 -12.676 1.00 41.41 N ATOM 603 CA VAL A 42 5.157 4.271 -13.841 1.00 54.33 C ATOM 604 C VAL A 42 4.146 3.133 -13.764 1.00 41.04 C ATOM 605 O VAL A 42 4.524 1.983 -13.516 1.00 60.22 O ATOM 606 CB VAL A 42 5.958 4.164 -15.165 1.00 3.04 C ATOM 607 CG1 VAL A 42 5.047 4.367 -16.374 1.00 41.04 C ATOM 608 CG2 VAL A 42 7.116 5.160 -15.188 1.00 13.44 C ATOM 0 H VAL A 42 6.911 3.724 -12.826 1.00 41.41 H new ATOM 0 HA VAL A 42 4.642 5.231 -13.836 1.00 54.33 H new ATOM 0 HB VAL A 42 6.376 3.159 -15.220 1.00 3.04 H new ATOM 0 HG11 VAL A 42 5.634 4.287 -17.289 1.00 41.04 H new ATOM 0 HG12 VAL A 42 4.268 3.605 -16.375 1.00 41.04 H new ATOM 0 HG13 VAL A 42 4.588 5.354 -16.322 1.00 41.04 H new ATOM 0 HG21 VAL A 42 7.660 5.063 -16.127 1.00 13.44 H new ATOM 0 HG22 VAL A 42 6.726 6.174 -15.097 1.00 13.44 H new ATOM 0 HG23 VAL A 42 7.789 4.955 -14.356 1.00 13.44 H new ATOM 618 N VAL A 43 2.865 3.445 -13.951 1.00 12.04 N ATOM 619 CA VAL A 43 1.822 2.420 -13.909 1.00 4.12 C ATOM 620 C VAL A 43 1.682 1.760 -15.281 1.00 0.32 C ATOM 621 O VAL A 43 1.374 0.571 -15.390 1.00 14.03 O ATOM 622 CB VAL A 43 0.453 2.996 -13.444 1.00 51.33 C ATOM 623 CG1 VAL A 43 -0.098 4.009 -14.447 1.00 51.05 C ATOM 624 CG2 VAL A 43 -0.554 1.871 -13.199 1.00 73.33 C ATOM 0 H VAL A 43 2.526 4.390 -14.131 1.00 12.04 H new ATOM 0 HA VAL A 43 2.124 1.673 -13.175 1.00 4.12 H new ATOM 0 HB VAL A 43 0.618 3.520 -12.503 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -1.055 4.391 -14.090 1.00 51.05 H new ATOM 0 HG12 VAL A 43 0.605 4.835 -14.554 1.00 51.05 H new ATOM 0 HG13 VAL A 43 -0.238 3.525 -15.413 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -1.504 2.297 -12.875 1.00 73.33 H new ATOM 0 HG22 VAL A 43 -0.704 1.310 -14.121 1.00 73.33 H new ATOM 0 HG23 VAL A 43 -0.173 1.204 -12.426 1.00 73.33 H new ATOM 634 N HIS A 44 1.947 2.541 -16.324 1.00 64.55 N ATOM 635 CA HIS A 44 1.908 2.057 -17.699 1.00 44.42 C ATOM 636 C HIS A 44 2.823 2.924 -18.554 1.00 73.35 C ATOM 637 O HIS A 44 2.659 4.146 -18.591 1.00 2.12 O ATOM 638 CB HIS A 44 0.474 2.107 -18.248 1.00 33.41 C ATOM 639 CG HIS A 44 0.314 1.472 -19.600 1.00 64.22 C ATOM 640 ND1 HIS A 44 0.675 2.092 -20.778 1.00 63.31 N ATOM 641 CD2 HIS A 44 -0.187 0.265 -19.955 1.00 24.33 C ATOM 642 CE1 HIS A 44 0.402 1.294 -21.792 1.00 61.35 C ATOM 643 NE2 HIS A 44 -0.121 0.180 -21.322 1.00 12.24 N ATOM 0 H HIS A 44 2.195 3.527 -16.239 1.00 64.55 H new ATOM 0 HA HIS A 44 2.247 1.021 -17.726 1.00 44.42 H new ATOM 0 HB2 HIS A 44 -0.191 1.609 -17.543 1.00 33.41 H new ATOM 0 HB3 HIS A 44 0.155 3.148 -18.307 1.00 33.41 H new ATOM 0 HD1 HIS A 44 1.088 3.022 -20.853 1.00 63.31 H new ATOM 0 HD2 HIS A 44 -0.568 -0.491 -19.285 1.00 24.33 H new ATOM 0 HE1 HIS A 44 0.578 1.517 -22.834 1.00 61.35 H new ATOM 652 N GLY A 45 3.794 2.298 -19.216 1.00 42.11 N ATOM 653 CA GLY A 45 4.743 3.033 -20.039 1.00 12.53 C ATOM 654 C GLY A 45 4.168 3.413 -21.390 1.00 61.03 C ATOM 655 O GLY A 45 2.971 3.230 -21.633 1.00 13.13 O ATOM 0 H GLY A 45 3.941 1.289 -19.197 1.00 42.11 H new ATOM 0 HA2 GLY A 45 5.052 3.936 -19.513 1.00 12.53 H new ATOM 0 HA3 GLY A 45 5.637 2.427 -20.186 1.00 12.53 H new ATOM 659 N GLU A 46 5.018 3.950 -22.266 1.00 70.20 N ATOM 660 CA GLU A 46 4.603 4.340 -23.612 1.00 12.32 C ATOM 661 C GLU A 46 4.113 3.120 -24.388 1.00 41.42 C ATOM 662 O GLU A 46 4.512 1.989 -24.097 1.00 12.04 O ATOM 663 CB GLU A 46 5.759 5.018 -24.361 1.00 10.22 C ATOM 664 CG GLU A 46 7.028 4.173 -24.431 1.00 43.31 C ATOM 665 CD GLU A 46 8.087 4.770 -25.344 1.00 74.34 C ATOM 666 OE1 GLU A 46 8.862 5.630 -24.882 1.00 62.12 O ATOM 667 OE2 GLU A 46 8.154 4.374 -26.529 1.00 5.12 O ATOM 0 H GLU A 46 6.003 4.125 -22.065 1.00 70.20 H new ATOM 0 HA GLU A 46 3.784 5.054 -23.526 1.00 12.32 H new ATOM 0 HB2 GLU A 46 5.434 5.253 -25.374 1.00 10.22 H new ATOM 0 HB3 GLU A 46 5.991 5.964 -23.872 1.00 10.22 H new ATOM 0 HG2 GLU A 46 7.441 4.062 -23.428 1.00 43.31 H new ATOM 0 HG3 GLU A 46 6.774 3.173 -24.783 1.00 43.31 H new ATOM 674 N ALA A 47 3.250 3.351 -25.371 1.00 23.10 N ATOM 675 CA ALA A 47 2.636 2.261 -26.115 1.00 63.51 C ATOM 676 C ALA A 47 2.077 2.734 -27.453 1.00 73.41 C ATOM 677 O ALA A 47 2.180 3.913 -27.807 1.00 62.32 O ATOM 678 CB ALA A 47 1.536 1.617 -25.287 1.00 61.02 C ATOM 0 H ALA A 47 2.961 4.282 -25.670 1.00 23.10 H new ATOM 0 HA ALA A 47 3.412 1.524 -26.322 1.00 63.51 H new ATOM 0 HB1 ALA A 47 1.084 0.803 -25.853 1.00 61.02 H new ATOM 0 HB2 ALA A 47 1.959 1.225 -24.362 1.00 61.02 H new ATOM 0 HB3 ALA A 47 0.775 2.361 -25.051 1.00 61.02 H new ATOM 684 N ASP A 48 1.469 1.796 -28.169 1.00 43.44 N ATOM 685 CA ASP A 48 0.952 2.025 -29.514 1.00 51.31 C ATOM 686 C ASP A 48 -0.255 2.965 -29.509 1.00 41.22 C ATOM 687 O ASP A 48 -0.734 3.399 -28.451 1.00 41.42 O ATOM 688 CB ASP A 48 0.541 0.684 -30.144 1.00 34.15 C ATOM 689 CG ASP A 48 1.627 -0.374 -30.030 1.00 34.52 C ATOM 690 OD1 ASP A 48 1.758 -0.979 -28.945 1.00 61.52 O ATOM 691 OD2 ASP A 48 2.358 -0.605 -31.015 1.00 44.10 O ATOM 0 H ASP A 48 1.319 0.846 -27.830 1.00 43.44 H new ATOM 0 HA ASP A 48 1.745 2.494 -30.096 1.00 51.31 H new ATOM 0 HB2 ASP A 48 -0.366 0.322 -29.659 1.00 34.15 H new ATOM 0 HB3 ASP A 48 0.300 0.840 -31.196 1.00 34.15 H new ATOM 696 N ARG A 49 -0.762 3.247 -30.704 1.00 53.53 N ATOM 697 CA ARG A 49 -1.941 4.088 -30.868 1.00 35.31 C ATOM 698 C ARG A 49 -3.141 3.455 -30.170 1.00 63.41 C ATOM 699 O ARG A 49 -4.056 4.153 -29.745 1.00 64.05 O ATOM 700 CB ARG A 49 -2.241 4.329 -32.352 1.00 64.50 C ATOM 701 CG ARG A 49 -3.433 5.252 -32.595 1.00 25.32 C ATOM 702 CD ARG A 49 -3.626 5.549 -34.077 1.00 61.13 C ATOM 703 NE ARG A 49 -2.487 6.276 -34.650 1.00 44.12 N ATOM 704 CZ ARG A 49 -2.256 6.403 -35.960 1.00 64.24 C ATOM 705 NH1 ARG A 49 -3.063 5.824 -36.840 1.00 24.55 N ATOM 706 NH2 ARG A 49 -1.215 7.111 -36.385 1.00 74.33 N ATOM 0 H ARG A 49 -0.370 2.902 -31.580 1.00 53.53 H new ATOM 0 HA ARG A 49 -1.740 5.055 -30.407 1.00 35.31 H new ATOM 0 HB2 ARG A 49 -1.358 4.757 -32.827 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -2.430 3.371 -32.836 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -4.337 4.791 -32.196 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -3.286 6.186 -32.053 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -3.767 4.613 -34.618 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -4.535 6.136 -34.213 1.00 61.13 H new ATOM 0 HE ARG A 49 -1.828 6.713 -34.006 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -3.863 5.280 -36.517 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -2.883 5.923 -37.839 1.00 24.55 H new ATOM 0 HH21 ARG A 49 -0.593 7.557 -35.711 1.00 74.33 H new ATOM 0 HH22 ARG A 49 -1.038 7.208 -37.385 1.00 74.33 H new ATOM 720 N ALA A 50 -3.132 2.126 -30.064 1.00 72.03 N ATOM 721 CA ALA A 50 -4.139 1.413 -29.284 1.00 51.03 C ATOM 722 C ALA A 50 -4.229 2.006 -27.881 1.00 12.03 C ATOM 723 O ALA A 50 -5.318 2.267 -27.368 1.00 12.24 O ATOM 724 CB ALA A 50 -3.805 -0.074 -29.217 1.00 12.12 C ATOM 0 H ALA A 50 -2.439 1.524 -30.508 1.00 72.03 H new ATOM 0 HA ALA A 50 -5.107 1.524 -29.773 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -4.565 -0.592 -28.632 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -3.779 -0.487 -30.225 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -2.831 -0.207 -28.746 1.00 12.12 H new ATOM 730 N ALA A 51 -3.065 2.245 -27.287 1.00 52.32 N ATOM 731 CA ALA A 51 -2.975 2.850 -25.964 1.00 4.44 C ATOM 732 C ALA A 51 -3.253 4.345 -26.032 1.00 42.22 C ATOM 733 O ALA A 51 -3.729 4.949 -25.069 1.00 11.11 O ATOM 734 CB ALA A 51 -1.607 2.600 -25.371 1.00 13.05 C ATOM 0 H ALA A 51 -2.162 2.026 -27.707 1.00 52.32 H new ATOM 0 HA ALA A 51 -3.729 2.391 -25.324 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -1.550 3.056 -24.383 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -1.438 1.527 -25.286 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -0.845 3.037 -26.017 1.00 13.05 H new ATOM 740 N CYS A 52 -2.887 4.954 -27.149 1.00 32.44 N ATOM 741 CA CYS A 52 -3.288 6.338 -27.417 1.00 51.42 C ATOM 742 C CYS A 52 -4.808 6.476 -27.302 1.00 23.32 C ATOM 743 O CYS A 52 -5.315 7.432 -26.710 1.00 3.22 O ATOM 744 CB CYS A 52 -2.807 6.794 -28.800 1.00 61.32 C ATOM 745 SG CYS A 52 -3.229 8.505 -29.198 1.00 33.32 S ATOM 0 H CYS A 52 -2.320 4.524 -27.880 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.819 6.982 -26.673 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -1.725 6.676 -28.854 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -3.238 6.139 -29.557 1.00 61.32 H new ATOM 0 HG CYS A 52 -2.780 8.798 -30.382 1.00 33.32 H new ATOM 751 N LEU A 53 -5.527 5.492 -27.839 1.00 43.35 N ATOM 752 CA LEU A 53 -6.986 5.475 -27.785 1.00 74.32 C ATOM 753 C LEU A 53 -7.471 5.268 -26.348 1.00 2.01 C ATOM 754 O LEU A 53 -8.539 5.748 -25.969 1.00 41.12 O ATOM 755 CB LEU A 53 -7.547 4.374 -28.700 1.00 44.01 C ATOM 756 CG LEU A 53 -7.222 4.528 -30.199 1.00 62.22 C ATOM 757 CD1 LEU A 53 -7.797 3.363 -31.003 1.00 70.12 C ATOM 758 CD2 LEU A 53 -7.744 5.862 -30.734 1.00 15.11 C ATOM 0 H LEU A 53 -5.118 4.691 -28.320 1.00 43.35 H new ATOM 0 HA LEU A 53 -7.351 6.440 -28.137 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -7.163 3.412 -28.360 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -8.630 4.345 -28.582 1.00 44.01 H new ATOM 0 HG LEU A 53 -6.138 4.516 -30.311 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -7.555 3.494 -32.058 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -7.367 2.427 -30.646 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -8.880 3.335 -30.880 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -7.503 5.948 -31.794 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -8.825 5.909 -30.603 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -7.276 6.681 -30.188 1.00 15.11 H new ATOM 770 N GLU A 54 -6.674 4.560 -25.549 1.00 54.41 N ATOM 771 CA GLU A 54 -7.024 4.286 -24.154 1.00 14.33 C ATOM 772 C GLU A 54 -6.948 5.558 -23.309 1.00 52.22 C ATOM 773 O GLU A 54 -7.900 5.900 -22.606 1.00 22.30 O ATOM 774 CB GLU A 54 -6.099 3.211 -23.565 1.00 0.25 C ATOM 775 CG GLU A 54 -6.158 1.877 -24.301 1.00 41.53 C ATOM 776 CD GLU A 54 -5.160 0.857 -23.772 1.00 73.12 C ATOM 777 OE1 GLU A 54 -4.201 1.252 -23.077 1.00 55.44 O ATOM 778 OE2 GLU A 54 -5.321 -0.347 -24.068 1.00 65.32 O ATOM 0 H GLU A 54 -5.781 4.165 -25.843 1.00 54.41 H new ATOM 0 HA GLU A 54 -8.050 3.919 -24.135 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -5.073 3.579 -23.581 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -6.363 3.051 -22.520 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -7.165 1.468 -24.218 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -5.969 2.045 -25.361 1.00 41.53 H new ATOM 785 N TYR A 55 -5.817 6.260 -23.387 1.00 63.34 N ATOM 786 CA TYR A 55 -5.613 7.469 -22.581 1.00 53.30 C ATOM 787 C TYR A 55 -6.689 8.523 -22.859 1.00 12.43 C ATOM 788 O TYR A 55 -7.196 9.148 -21.928 1.00 25.40 O ATOM 789 CB TYR A 55 -4.196 8.045 -22.793 1.00 54.33 C ATOM 790 CG TYR A 55 -4.085 9.551 -22.602 1.00 33.53 C ATOM 791 CD1 TYR A 55 -3.996 10.107 -21.332 1.00 42.04 C ATOM 792 CD2 TYR A 55 -4.068 10.415 -23.696 1.00 54.33 C ATOM 793 CE1 TYR A 55 -3.899 11.474 -21.156 1.00 5.14 C ATOM 794 CE2 TYR A 55 -3.971 11.783 -23.524 1.00 14.43 C ATOM 795 CZ TYR A 55 -3.887 12.306 -22.254 1.00 71.24 C ATOM 796 OH TYR A 55 -3.787 13.668 -22.076 1.00 1.32 O ATOM 0 H TYR A 55 -5.034 6.017 -23.993 1.00 63.34 H new ATOM 0 HA TYR A 55 -5.705 7.183 -21.533 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -3.512 7.554 -22.101 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -3.864 7.795 -23.801 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -4.003 9.460 -20.468 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -4.132 10.009 -24.695 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -3.833 11.889 -20.161 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -3.961 12.438 -24.382 1.00 14.43 H new ATOM 0 HH TYR A 55 -3.791 14.113 -22.949 1.00 1.32 H new ATOM 806 N ILE A 56 -7.050 8.713 -24.127 1.00 72.14 N ATOM 807 CA ILE A 56 -8.055 9.717 -24.485 1.00 54.34 C ATOM 808 C ILE A 56 -9.455 9.284 -24.033 1.00 35.30 C ATOM 809 O ILE A 56 -10.195 10.073 -23.439 1.00 14.25 O ATOM 810 CB ILE A 56 -8.063 10.029 -26.009 1.00 50.34 C ATOM 811 CG1 ILE A 56 -9.200 11.008 -26.355 1.00 13.53 C ATOM 812 CG2 ILE A 56 -8.189 8.751 -26.830 1.00 54.41 C ATOM 813 CD1 ILE A 56 -9.235 11.427 -27.811 1.00 32.34 C ATOM 0 H ILE A 56 -6.668 8.193 -24.917 1.00 72.14 H new ATOM 0 HA ILE A 56 -7.778 10.631 -23.960 1.00 54.34 H new ATOM 0 HB ILE A 56 -7.112 10.499 -26.261 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -10.153 10.546 -26.098 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -9.100 11.898 -25.734 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -8.192 8.999 -27.891 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -7.346 8.095 -26.613 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -9.119 8.244 -26.573 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -10.064 12.116 -27.971 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -8.298 11.920 -28.070 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -9.368 10.547 -28.440 1.00 32.34 H new ATOM 825 N GLU A 57 -9.799 8.022 -24.294 1.00 31.32 N ATOM 826 CA GLU A 57 -11.125 7.501 -23.968 1.00 13.01 C ATOM 827 C GLU A 57 -11.338 7.503 -22.456 1.00 51.21 C ATOM 828 O GLU A 57 -12.314 8.067 -21.956 1.00 71.31 O ATOM 829 CB GLU A 57 -11.294 6.083 -24.541 1.00 52.35 C ATOM 830 CG GLU A 57 -12.713 5.521 -24.427 1.00 14.33 C ATOM 831 CD GLU A 57 -12.861 4.127 -25.030 1.00 72.01 C ATOM 832 OE1 GLU A 57 -12.229 3.851 -26.073 1.00 53.13 O ATOM 833 OE2 GLU A 57 -13.615 3.299 -24.465 1.00 43.21 O ATOM 0 H GLU A 57 -9.176 7.342 -24.731 1.00 31.32 H new ATOM 0 HA GLU A 57 -11.878 8.146 -24.420 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -11.003 6.091 -25.591 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.608 5.411 -24.025 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -12.999 5.487 -23.376 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -13.406 6.200 -24.924 1.00 14.33 H new ATOM 840 N GLU A 58 -10.395 6.901 -21.734 1.00 12.22 N ATOM 841 CA GLU A 58 -10.473 6.808 -20.278 1.00 60.15 C ATOM 842 C GLU A 58 -10.249 8.184 -19.644 1.00 33.10 C ATOM 843 O GLU A 58 -10.838 8.505 -18.609 1.00 31.32 O ATOM 844 CB GLU A 58 -9.432 5.808 -19.753 1.00 74.11 C ATOM 845 CG GLU A 58 -9.686 5.344 -18.320 1.00 63.14 C ATOM 846 CD GLU A 58 -10.946 4.495 -18.198 1.00 0.13 C ATOM 847 OE1 GLU A 58 -10.971 3.385 -18.775 1.00 74.42 O ATOM 848 OE2 GLU A 58 -11.910 4.919 -17.525 1.00 52.44 O ATOM 0 H GLU A 58 -9.564 6.468 -22.137 1.00 12.22 H new ATOM 0 HA GLU A 58 -11.468 6.455 -20.005 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -9.416 4.937 -20.409 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -8.444 6.265 -19.806 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -8.829 4.769 -17.970 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -9.773 6.214 -17.669 1.00 63.14 H new ATOM 855 N HIS A 59 -9.401 8.992 -20.299 1.00 11.51 N ATOM 856 CA HIS A 59 -9.036 10.342 -19.840 1.00 45.14 C ATOM 857 C HIS A 59 -8.806 10.386 -18.327 1.00 52.43 C ATOM 858 O HIS A 59 -9.501 11.090 -17.590 1.00 13.30 O ATOM 859 CB HIS A 59 -10.071 11.398 -20.293 1.00 40.10 C ATOM 860 CG HIS A 59 -11.490 11.101 -19.909 1.00 63.15 C ATOM 861 ND1 HIS A 59 -12.387 10.498 -20.763 1.00 32.20 N ATOM 862 CD2 HIS A 59 -12.168 11.328 -18.759 1.00 71.52 C ATOM 863 CE1 HIS A 59 -13.548 10.371 -20.156 1.00 40.20 C ATOM 864 NE2 HIS A 59 -13.447 10.864 -18.934 1.00 25.42 N ATOM 0 H HIS A 59 -8.945 8.724 -21.171 1.00 11.51 H new ATOM 0 HA HIS A 59 -8.088 10.596 -20.314 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -9.791 12.363 -19.871 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -10.017 11.496 -21.377 1.00 40.10 H new ATOM 0 HD1 HIS A 59 -12.183 10.197 -21.716 1.00 32.20 H new ATOM 0 HD2 HIS A 59 -11.773 11.790 -17.866 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -14.438 9.935 -20.586 1.00 40.20 H new