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= -1.44! C(o=-1.4!,f=-14!) USER MOD Single : A 26 GLN : amide:sc= -0.0862 X(o=-0.086,f=-0.15) USER MOD Single : A 27 HIS : no HD1:sc= -0.75 X(o=-0.75,f=-1.1) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0502 USER MOD Single : A 44 HIS : no HD1:sc= -0.334 X(o=-0.33,f=-0.0079) 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= -1.25 K(o=-1.2,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -1.149 6.011 -24.271 1.00 33.31 N ATOM 206 CA PHE A 17 -1.375 5.858 -22.843 1.00 3.42 C ATOM 207 C PHE A 17 -0.073 5.474 -22.148 1.00 71.15 C ATOM 208 O PHE A 17 0.377 4.328 -22.218 1.00 4.05 O ATOM 209 CB PHE A 17 -2.458 4.797 -22.563 1.00 25.25 C ATOM 210 CG PHE A 17 -2.870 4.691 -21.112 1.00 23.11 C ATOM 211 CD1 PHE A 17 -3.820 5.554 -20.581 1.00 74.21 C ATOM 212 CD2 PHE A 17 -2.323 3.724 -20.282 1.00 3.25 C ATOM 213 CE1 PHE A 17 -4.210 5.459 -19.258 1.00 70.22 C ATOM 214 CE2 PHE A 17 -2.710 3.624 -18.959 1.00 25.21 C ATOM 215 CZ PHE A 17 -3.656 4.490 -18.447 1.00 45.40 C ATOM 0 HA PHE A 17 -1.726 6.812 -22.449 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -3.339 5.028 -23.162 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -2.092 3.826 -22.896 1.00 25.25 H new ATOM 0 HD1 PHE A 17 -4.261 6.312 -21.212 1.00 74.21 H new ATOM 0 HD2 PHE A 17 -1.585 3.040 -20.675 1.00 3.25 H new ATOM 0 HE1 PHE A 17 -4.946 6.142 -18.860 1.00 70.22 H new ATOM 0 HE2 PHE A 17 -2.272 2.868 -18.325 1.00 25.21 H new ATOM 0 HZ PHE A 17 -3.961 4.409 -17.414 1.00 45.40 H new ATOM 225 N PHE A 18 0.523 6.460 -21.504 1.00 10.51 N ATOM 226 CA PHE A 18 1.616 6.251 -20.576 1.00 50.04 C ATOM 227 C PHE A 18 1.344 7.127 -19.369 1.00 10.14 C ATOM 228 O PHE A 18 1.028 8.308 -19.514 1.00 64.22 O ATOM 229 CB PHE A 18 2.983 6.570 -21.217 1.00 0.03 C ATOM 230 CG PHE A 18 3.122 7.968 -21.782 1.00 53.34 C ATOM 231 CD1 PHE A 18 3.575 9.015 -20.990 1.00 52.42 C ATOM 232 CD2 PHE A 18 2.806 8.233 -23.108 1.00 61.11 C ATOM 233 CE1 PHE A 18 3.705 10.290 -21.507 1.00 42.02 C ATOM 234 CE2 PHE A 18 2.936 9.506 -23.628 1.00 74.44 C ATOM 235 CZ PHE A 18 3.385 10.536 -22.827 1.00 11.54 C ATOM 0 H PHE A 18 0.258 7.439 -21.613 1.00 10.51 H new ATOM 0 HA PHE A 18 1.670 5.203 -20.283 1.00 50.04 H new ATOM 0 HB2 PHE A 18 3.761 6.419 -20.468 1.00 0.03 H new ATOM 0 HB3 PHE A 18 3.167 5.853 -22.017 1.00 0.03 H new ATOM 0 HD1 PHE A 18 3.829 8.830 -19.957 1.00 52.42 H new ATOM 0 HD2 PHE A 18 2.454 7.432 -23.742 1.00 61.11 H new ATOM 0 HE1 PHE A 18 4.057 11.094 -20.878 1.00 42.02 H new ATOM 0 HE2 PHE A 18 2.686 9.695 -24.662 1.00 74.44 H new ATOM 0 HZ PHE A 18 3.486 11.532 -23.232 1.00 11.54 H new ATOM 245 N VAL A 19 1.446 6.557 -18.181 1.00 64.01 N ATOM 246 CA VAL A 19 0.946 7.222 -16.986 1.00 61.04 C ATOM 247 C VAL A 19 1.812 6.896 -15.767 1.00 43.40 C ATOM 248 O VAL A 19 2.232 5.745 -15.564 1.00 52.44 O ATOM 249 CB VAL A 19 -0.540 6.833 -16.714 1.00 53.32 C ATOM 250 CG1 VAL A 19 -1.013 7.396 -15.378 1.00 65.33 C ATOM 251 CG2 VAL A 19 -1.460 7.305 -17.854 1.00 2.33 C ATOM 0 H VAL A 19 1.867 5.643 -18.016 1.00 64.01 H new ATOM 0 HA VAL A 19 0.997 8.297 -17.162 1.00 61.04 H new ATOM 0 HB VAL A 19 -0.593 5.745 -16.668 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -2.052 7.112 -15.211 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.394 6.997 -14.575 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -0.932 8.483 -15.392 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -2.488 7.018 -17.634 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -1.397 8.389 -17.947 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -1.147 6.842 -18.790 1.00 2.33 H new ATOM 261 N LEU A 20 2.056 7.926 -14.963 1.00 71.33 N ATOM 262 CA LEU A 20 2.906 7.836 -13.784 1.00 52.24 C ATOM 263 C LEU A 20 2.093 8.122 -12.522 1.00 2.41 C ATOM 264 O LEU A 20 1.364 9.122 -12.454 1.00 61.32 O ATOM 265 CB LEU A 20 4.050 8.851 -13.902 1.00 34.34 C ATOM 266 CG LEU A 20 5.135 8.762 -12.817 1.00 23.03 C ATOM 267 CD1 LEU A 20 5.918 7.458 -12.941 1.00 45.00 C ATOM 268 CD2 LEU A 20 6.070 9.969 -12.892 1.00 31.20 C ATOM 0 H LEU A 20 1.664 8.856 -15.114 1.00 71.33 H new ATOM 0 HA LEU A 20 3.315 6.828 -13.717 1.00 52.24 H new ATOM 0 HB2 LEU A 20 4.524 8.725 -14.875 1.00 34.34 H new ATOM 0 HB3 LEU A 20 3.624 9.854 -13.883 1.00 34.34 H new ATOM 0 HG LEU A 20 4.647 8.770 -11.842 1.00 23.03 H new ATOM 0 HD11 LEU A 20 6.681 7.416 -12.163 1.00 45.00 H new ATOM 0 HD12 LEU A 20 5.238 6.613 -12.829 1.00 45.00 H new ATOM 0 HD13 LEU A 20 6.395 7.412 -13.920 1.00 45.00 H new ATOM 0 HD21 LEU A 20 6.831 9.888 -12.116 1.00 31.20 H new ATOM 0 HD22 LEU A 20 6.550 9.997 -13.870 1.00 31.20 H new ATOM 0 HD23 LEU A 20 5.496 10.884 -12.743 1.00 31.20 H new ATOM 280 N VAL A 21 2.215 7.247 -11.529 1.00 52.14 N ATOM 281 CA VAL A 21 1.549 7.434 -10.248 1.00 71.23 C ATOM 282 C VAL A 21 2.573 7.414 -9.112 1.00 12.22 C ATOM 283 O VAL A 21 3.380 6.493 -8.999 1.00 72.33 O ATOM 284 CB VAL A 21 0.460 6.354 -9.995 1.00 12.52 C ATOM 285 CG1 VAL A 21 -0.624 6.420 -11.071 1.00 73.44 C ATOM 286 CG2 VAL A 21 1.063 4.951 -9.931 1.00 14.24 C ATOM 0 H VAL A 21 2.774 6.396 -11.590 1.00 52.14 H new ATOM 0 HA VAL A 21 1.054 8.405 -10.278 1.00 71.23 H new ATOM 0 HB VAL A 21 0.007 6.565 -9.027 1.00 12.52 H new ATOM 0 HG11 VAL A 21 -1.377 5.656 -10.876 1.00 73.44 H new ATOM 0 HG12 VAL A 21 -1.093 7.404 -11.055 1.00 73.44 H new ATOM 0 HG13 VAL A 21 -0.176 6.247 -12.050 1.00 73.44 H new ATOM 0 HG21 VAL A 21 0.272 4.223 -9.753 1.00 14.24 H new ATOM 0 HG22 VAL A 21 1.559 4.725 -10.875 1.00 14.24 H new ATOM 0 HG23 VAL A 21 1.789 4.904 -9.119 1.00 14.24 H new ATOM 296 N ASN A 22 2.557 8.449 -8.293 1.00 5.53 N ATOM 297 CA ASN A 22 3.448 8.535 -7.140 1.00 74.14 C ATOM 298 C ASN A 22 2.813 7.808 -5.960 1.00 13.30 C ATOM 299 O ASN A 22 1.583 7.753 -5.849 1.00 42.42 O ATOM 300 CB ASN A 22 3.710 10.013 -6.793 1.00 33.32 C ATOM 301 CG ASN A 22 4.756 10.231 -5.702 1.00 72.42 C ATOM 302 OD1 ASN A 22 4.954 9.393 -4.828 1.00 41.10 O ATOM 303 ND2 ASN A 22 5.428 11.372 -5.742 1.00 14.32 N ATOM 0 H ASN A 22 1.934 9.249 -8.402 1.00 5.53 H new ATOM 0 HA ASN A 22 4.403 8.063 -7.373 1.00 74.14 H new ATOM 0 HB2 ASN A 22 4.030 10.534 -7.695 1.00 33.32 H new ATOM 0 HB3 ASN A 22 2.773 10.471 -6.477 1.00 33.32 H new ATOM 0 HD21 ASN A 22 6.133 11.574 -5.033 1.00 14.32 H new ATOM 0 HD22 ASN A 22 5.240 12.049 -6.482 1.00 14.32 H new ATOM 310 N ASP A 23 3.642 7.245 -5.088 1.00 70.14 N ATOM 311 CA ASP A 23 3.152 6.578 -3.880 1.00 12.10 C ATOM 312 C ASP A 23 2.301 7.542 -3.054 1.00 71.41 C ATOM 313 O ASP A 23 1.396 7.133 -2.331 1.00 71.12 O ATOM 314 CB ASP A 23 4.328 6.056 -3.041 1.00 34.54 C ATOM 315 CG ASP A 23 3.881 5.450 -1.716 1.00 42.35 C ATOM 316 OD1 ASP A 23 3.177 4.417 -1.736 1.00 24.14 O ATOM 317 OD2 ASP A 23 4.249 5.988 -0.650 1.00 1.54 O ATOM 0 H ASP A 23 4.657 7.235 -5.192 1.00 70.14 H new ATOM 0 HA ASP A 23 2.535 5.730 -4.177 1.00 12.10 H new ATOM 0 HB2 ASP A 23 4.873 5.306 -3.614 1.00 34.54 H new ATOM 0 HB3 ASP A 23 5.022 6.874 -2.846 1.00 34.54 H new ATOM 322 N GLU A 24 2.581 8.833 -3.209 1.00 62.34 N ATOM 323 CA GLU A 24 1.875 9.887 -2.487 1.00 11.53 C ATOM 324 C GLU A 24 0.525 10.216 -3.144 1.00 61.53 C ATOM 325 O GLU A 24 -0.067 11.258 -2.859 1.00 72.22 O ATOM 326 CB GLU A 24 2.764 11.135 -2.423 1.00 73.32 C ATOM 327 CG GLU A 24 4.178 10.836 -1.937 1.00 13.22 C ATOM 328 CD GLU A 24 5.070 12.063 -1.920 1.00 2.14 C ATOM 329 OE1 GLU A 24 5.392 12.587 -3.004 1.00 11.22 O ATOM 330 OE2 GLU A 24 5.453 12.513 -0.819 1.00 51.24 O ATOM 0 H GLU A 24 3.305 9.178 -3.840 1.00 62.34 H new ATOM 0 HA GLU A 24 1.663 9.536 -1.477 1.00 11.53 H new ATOM 0 HB2 GLU A 24 2.814 11.589 -3.413 1.00 73.32 H new ATOM 0 HB3 GLU A 24 2.305 11.867 -1.759 1.00 73.32 H new ATOM 0 HG2 GLU A 24 4.130 10.415 -0.933 1.00 13.22 H new ATOM 0 HG3 GLU A 24 4.625 10.078 -2.580 1.00 13.22 H new ATOM 337 N GLU A 25 0.061 9.315 -4.018 1.00 62.13 N ATOM 338 CA GLU A 25 -1.253 9.419 -4.675 1.00 0.22 C ATOM 339 C GLU A 25 -1.280 10.498 -5.761 1.00 61.13 C ATOM 340 O GLU A 25 -2.353 10.935 -6.181 1.00 70.13 O ATOM 341 CB GLU A 25 -2.381 9.662 -3.653 1.00 4.34 C ATOM 342 CG GLU A 25 -2.617 8.492 -2.701 1.00 45.50 C ATOM 343 CD GLU A 25 -3.823 8.707 -1.798 1.00 73.30 C ATOM 344 OE1 GLU A 25 -3.661 9.301 -0.711 1.00 32.12 O ATOM 345 OE2 GLU A 25 -4.940 8.289 -2.176 1.00 62.44 O ATOM 0 H GLU A 25 0.588 8.486 -4.293 1.00 62.13 H new ATOM 0 HA GLU A 25 -1.426 8.458 -5.160 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -2.143 10.551 -3.069 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -3.306 9.872 -4.191 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -2.760 7.580 -3.280 1.00 45.50 H new ATOM 0 HG3 GLU A 25 -1.729 8.344 -2.086 1.00 45.50 H new ATOM 352 N GLN A 26 -0.108 10.908 -6.236 1.00 10.22 N ATOM 353 CA GLN A 26 -0.034 11.835 -7.366 1.00 54.01 C ATOM 354 C GLN A 26 -0.307 11.077 -8.668 1.00 30.13 C ATOM 355 O GLN A 26 0.297 10.033 -8.916 1.00 21.03 O ATOM 356 CB GLN A 26 1.336 12.522 -7.429 1.00 31.13 C ATOM 357 CG GLN A 26 1.664 13.360 -6.200 1.00 12.34 C ATOM 358 CD GLN A 26 0.666 14.483 -5.972 1.00 24.51 C ATOM 359 OE1 GLN A 26 -0.337 14.307 -5.281 1.00 3.34 O ATOM 360 NE2 GLN A 26 0.930 15.644 -6.551 1.00 4.44 N ATOM 0 H GLN A 26 0.796 10.618 -5.863 1.00 10.22 H new ATOM 0 HA GLN A 26 -0.789 12.609 -7.230 1.00 54.01 H new ATOM 0 HB2 GLN A 26 2.107 11.762 -7.555 1.00 31.13 H new ATOM 0 HB3 GLN A 26 1.371 13.160 -8.312 1.00 31.13 H new ATOM 0 HG2 GLN A 26 1.686 12.715 -5.321 1.00 12.34 H new ATOM 0 HG3 GLN A 26 2.662 13.784 -6.310 1.00 12.34 H new ATOM 0 HE21 GLN A 26 1.772 15.752 -7.117 1.00 4.44 H new ATOM 0 HE22 GLN A 26 0.292 16.430 -6.431 1.00 4.44 H new ATOM 369 N HIS A 27 -1.215 11.596 -9.487 1.00 62.23 N ATOM 370 CA HIS A 27 -1.636 10.915 -10.715 1.00 32.31 C ATOM 371 C HIS A 27 -1.432 11.815 -11.932 1.00 32.43 C ATOM 372 O HIS A 27 -2.152 12.797 -12.112 1.00 70.43 O ATOM 373 CB HIS A 27 -3.113 10.497 -10.606 1.00 4.31 C ATOM 374 CG HIS A 27 -3.372 9.491 -9.530 1.00 71.13 C ATOM 375 ND1 HIS A 27 -3.821 9.827 -8.274 1.00 63.43 N ATOM 376 CD2 HIS A 27 -3.237 8.146 -9.530 1.00 74.11 C ATOM 377 CE1 HIS A 27 -3.949 8.733 -7.547 1.00 60.13 C ATOM 378 NE2 HIS A 27 -3.598 7.698 -8.287 1.00 72.25 N ATOM 0 H HIS A 27 -1.678 12.490 -9.325 1.00 62.23 H new ATOM 0 HA HIS A 27 -1.022 10.024 -10.842 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -3.720 11.383 -10.418 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -3.437 10.086 -11.562 1.00 4.31 H new ATOM 0 HD2 HIS A 27 -2.905 7.537 -10.358 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -4.284 8.692 -6.521 1.00 60.13 H new ATOM 0 HE2 HIS A 27 -3.596 6.724 -7.983 1.00 72.25 H new ATOM 387 N SER A 28 -0.443 11.482 -12.763 1.00 43.31 N ATOM 388 CA SER A 28 -0.131 12.271 -13.957 1.00 70.43 C ATOM 389 C SER A 28 0.559 11.393 -15.005 1.00 3.04 C ATOM 390 O SER A 28 0.494 10.169 -14.927 1.00 45.11 O ATOM 391 CB SER A 28 0.764 13.465 -13.576 1.00 24.32 C ATOM 392 OG SER A 28 0.114 14.323 -12.646 1.00 33.21 O ATOM 0 H SER A 28 0.158 10.668 -12.631 1.00 43.31 H new ATOM 0 HA SER A 28 -1.058 12.652 -14.385 1.00 70.43 H new ATOM 0 HB2 SER A 28 1.697 13.100 -13.147 1.00 24.32 H new ATOM 0 HB3 SER A 28 1.024 14.028 -14.473 1.00 24.32 H new ATOM 0 HG SER A 28 0.706 15.071 -12.421 1.00 33.21 H new ATOM 398 N LEU A 29 1.199 12.019 -15.991 1.00 3.41 N ATOM 399 CA LEU A 29 1.970 11.294 -17.004 1.00 62.52 C ATOM 400 C LEU A 29 3.460 11.555 -16.790 1.00 23.32 C ATOM 401 O LEU A 29 3.831 12.542 -16.151 1.00 31.35 O ATOM 402 CB LEU A 29 1.549 11.693 -18.433 1.00 32.03 C ATOM 403 CG LEU A 29 1.832 13.151 -18.854 1.00 23.25 C ATOM 404 CD1 LEU A 29 1.664 13.314 -20.361 1.00 5.44 C ATOM 405 CD2 LEU A 29 0.914 14.127 -18.115 1.00 25.14 C ATOM 0 H LEU A 29 1.200 13.032 -16.112 1.00 3.41 H new ATOM 0 HA LEU A 29 1.767 10.229 -16.894 1.00 62.52 H new ATOM 0 HB2 LEU A 29 2.056 11.031 -19.135 1.00 32.03 H new ATOM 0 HB3 LEU A 29 0.480 11.510 -18.537 1.00 32.03 H new ATOM 0 HG LEU A 29 2.863 13.382 -18.586 1.00 23.25 H new ATOM 0 HD11 LEU A 29 1.867 14.348 -20.640 1.00 5.44 H new ATOM 0 HD12 LEU A 29 2.361 12.655 -20.878 1.00 5.44 H new ATOM 0 HD13 LEU A 29 0.643 13.056 -20.643 1.00 5.44 H new ATOM 0 HD21 LEU A 29 1.136 15.146 -18.432 1.00 25.14 H new ATOM 0 HD22 LEU A 29 -0.126 13.894 -18.345 1.00 25.14 H new ATOM 0 HD23 LEU A 29 1.077 14.037 -17.041 1.00 25.14 H new ATOM 417 N TRP A 30 4.309 10.676 -17.316 1.00 23.42 N ATOM 418 CA TRP A 30 5.755 10.781 -17.104 1.00 41.14 C ATOM 419 C TRP A 30 6.471 11.130 -18.406 1.00 34.24 C ATOM 420 O TRP A 30 6.020 10.753 -19.490 1.00 3.43 O ATOM 421 CB TRP A 30 6.318 9.469 -16.528 1.00 13.11 C ATOM 422 CG TRP A 30 6.234 8.294 -17.461 1.00 12.31 C ATOM 423 CD1 TRP A 30 5.103 7.657 -17.884 1.00 71.00 C ATOM 424 CD2 TRP A 30 7.335 7.609 -18.073 1.00 3.12 C ATOM 425 NE1 TRP A 30 5.433 6.625 -18.729 1.00 33.35 N ATOM 426 CE2 TRP A 30 6.798 6.576 -18.859 1.00 25.44 C ATOM 427 CE3 TRP A 30 8.725 7.777 -18.033 1.00 53.21 C ATOM 428 CZ2 TRP A 30 7.602 5.710 -19.599 1.00 51.20 C ATOM 429 CZ3 TRP A 30 9.521 6.917 -18.768 1.00 55.34 C ATOM 430 CH2 TRP A 30 8.958 5.896 -19.543 1.00 73.31 C ATOM 0 H TRP A 30 4.024 9.884 -17.891 1.00 23.42 H new ATOM 0 HA TRP A 30 5.930 11.582 -16.386 1.00 41.14 H new ATOM 0 HB2 TRP A 30 7.361 9.625 -16.253 1.00 13.11 H new ATOM 0 HB3 TRP A 30 5.780 9.229 -15.611 1.00 13.11 H new ATOM 0 HD1 TRP A 30 4.097 7.925 -17.597 1.00 71.00 H new ATOM 0 HE1 TRP A 30 4.771 5.997 -19.185 1.00 33.35 H new ATOM 0 HE3 TRP A 30 9.167 8.563 -17.439 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 7.171 4.920 -20.196 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 10.594 7.035 -18.744 1.00 55.34 H new ATOM 0 HH2 TRP A 30 9.606 5.242 -20.108 1.00 73.31 H new ATOM 441 N PRO A 31 7.590 11.873 -18.320 1.00 52.54 N ATOM 442 CA PRO A 31 8.423 12.170 -19.483 1.00 35.33 C ATOM 443 C PRO A 31 9.093 10.902 -20.010 1.00 43.41 C ATOM 444 O PRO A 31 10.143 10.489 -19.517 1.00 35.31 O ATOM 445 CB PRO A 31 9.460 13.171 -18.945 1.00 30.22 C ATOM 446 CG PRO A 31 9.521 12.895 -17.479 1.00 33.12 C ATOM 447 CD PRO A 31 8.126 12.482 -17.086 1.00 24.30 C ATOM 0 HA PRO A 31 7.855 12.571 -20.322 1.00 35.33 H new ATOM 0 HB2 PRO A 31 10.432 13.027 -19.417 1.00 30.22 H new ATOM 0 HB3 PRO A 31 9.159 14.200 -19.143 1.00 30.22 H new ATOM 0 HG2 PRO A 31 10.240 12.106 -17.258 1.00 33.12 H new ATOM 0 HG3 PRO A 31 9.838 13.779 -16.926 1.00 33.12 H new ATOM 0 HD2 PRO A 31 8.135 11.772 -16.259 1.00 24.30 H new ATOM 0 HD3 PRO A 31 7.529 13.336 -16.767 1.00 24.30 H new ATOM 455 N ALA A 32 8.454 10.274 -20.996 1.00 64.13 N ATOM 456 CA ALA A 32 8.951 9.030 -21.588 1.00 5.22 C ATOM 457 C ALA A 32 10.369 9.192 -22.135 1.00 54.03 C ATOM 458 O ALA A 32 11.082 8.211 -22.349 1.00 51.42 O ATOM 459 CB ALA A 32 8.008 8.560 -22.689 1.00 31.45 C ATOM 0 H ALA A 32 7.582 10.610 -21.406 1.00 64.13 H new ATOM 0 HA ALA A 32 8.986 8.277 -20.801 1.00 5.22 H new ATOM 0 HB1 ALA A 32 8.387 7.634 -23.122 1.00 31.45 H new ATOM 0 HB2 ALA A 32 7.017 8.385 -22.269 1.00 31.45 H new ATOM 0 HB3 ALA A 32 7.944 9.324 -23.464 1.00 31.45 H new ATOM 465 N PHE A 33 10.772 10.440 -22.343 1.00 65.24 N ATOM 466 CA PHE A 33 12.079 10.759 -22.909 1.00 41.30 C ATOM 467 C PHE A 33 13.147 10.794 -21.815 1.00 64.43 C ATOM 468 O PHE A 33 14.316 11.079 -22.082 1.00 54.03 O ATOM 469 CB PHE A 33 12.004 12.116 -23.623 1.00 70.23 C ATOM 470 CG PHE A 33 10.727 12.299 -24.408 1.00 14.54 C ATOM 471 CD1 PHE A 33 10.568 11.702 -25.649 1.00 34.35 C ATOM 472 CD2 PHE A 33 9.681 13.053 -23.891 1.00 21.21 C ATOM 473 CE1 PHE A 33 9.393 11.857 -26.360 1.00 3.51 C ATOM 474 CE2 PHE A 33 8.505 13.208 -24.598 1.00 25.54 C ATOM 475 CZ PHE A 33 8.362 12.610 -25.833 1.00 72.43 C ATOM 0 H PHE A 33 10.204 11.259 -22.125 1.00 65.24 H new ATOM 0 HA PHE A 33 12.355 9.986 -23.626 1.00 41.30 H new ATOM 0 HB2 PHE A 33 12.088 12.914 -22.885 1.00 70.23 H new ATOM 0 HB3 PHE A 33 12.855 12.214 -24.297 1.00 70.23 H new ATOM 0 HD1 PHE A 33 11.370 11.110 -26.064 1.00 34.35 H new ATOM 0 HD2 PHE A 33 9.789 13.523 -22.925 1.00 21.21 H new ATOM 0 HE1 PHE A 33 9.281 11.390 -27.327 1.00 3.51 H new ATOM 0 HE2 PHE A 33 7.699 13.796 -24.185 1.00 25.54 H new ATOM 0 HZ PHE A 33 7.443 12.731 -26.388 1.00 72.43 H new ATOM 485 N ALA A 34 12.737 10.493 -20.583 1.00 11.31 N ATOM 486 CA ALA A 34 13.629 10.537 -19.427 1.00 4.15 C ATOM 487 C ALA A 34 13.446 9.300 -18.550 1.00 15.35 C ATOM 488 O ALA A 34 12.602 8.445 -18.834 1.00 1.33 O ATOM 489 CB ALA A 34 13.381 11.809 -18.621 1.00 42.14 C ATOM 0 H ALA A 34 11.782 10.213 -20.360 1.00 11.31 H new ATOM 0 HA ALA A 34 14.658 10.545 -19.785 1.00 4.15 H new ATOM 0 HB1 ALA A 34 14.051 11.832 -17.762 1.00 42.14 H new ATOM 0 HB2 ALA A 34 13.567 12.680 -19.249 1.00 42.14 H new ATOM 0 HB3 ALA A 34 12.347 11.825 -18.276 1.00 42.14 H new ATOM 495 N ASP A 35 14.255 9.201 -17.499 1.00 65.10 N ATOM 496 CA ASP A 35 14.172 8.090 -16.552 1.00 21.44 C ATOM 497 C ASP A 35 13.294 8.478 -15.365 1.00 35.34 C ATOM 498 O ASP A 35 13.354 9.611 -14.884 1.00 10.32 O ATOM 499 CB ASP A 35 15.573 7.689 -16.060 1.00 10.33 C ATOM 500 CG ASP A 35 16.396 6.964 -17.118 1.00 71.31 C ATOM 501 OD1 ASP A 35 16.924 7.632 -18.036 1.00 62.15 O ATOM 502 OD2 ASP A 35 16.531 5.723 -17.032 1.00 74.13 O ATOM 0 H ASP A 35 14.982 9.882 -17.279 1.00 65.10 H new ATOM 0 HA ASP A 35 13.727 7.236 -17.062 1.00 21.44 H new ATOM 0 HB2 ASP A 35 16.109 8.583 -15.742 1.00 10.33 H new ATOM 0 HB3 ASP A 35 15.474 7.048 -15.184 1.00 10.33 H new ATOM 507 N VAL A 36 12.472 7.536 -14.906 1.00 51.02 N ATOM 508 CA VAL A 36 11.574 7.777 -13.780 1.00 14.20 C ATOM 509 C VAL A 36 12.378 7.862 -12.474 1.00 74.22 C ATOM 510 O VAL A 36 13.137 6.942 -12.152 1.00 4.35 O ATOM 511 CB VAL A 36 10.500 6.664 -13.649 1.00 52.15 C ATOM 512 CG1 VAL A 36 9.561 6.958 -12.476 1.00 54.14 C ATOM 513 CG2 VAL A 36 9.711 6.505 -14.955 1.00 3.12 C ATOM 0 H VAL A 36 12.410 6.597 -15.298 1.00 51.02 H new ATOM 0 HA VAL A 36 11.064 8.722 -13.967 1.00 14.20 H new ATOM 0 HB VAL A 36 11.010 5.721 -13.451 1.00 52.15 H new ATOM 0 HG11 VAL A 36 8.815 6.167 -12.400 1.00 54.14 H new ATOM 0 HG12 VAL A 36 10.137 7.004 -11.552 1.00 54.14 H new ATOM 0 HG13 VAL A 36 9.062 7.913 -12.640 1.00 54.14 H new ATOM 0 HG21 VAL A 36 8.965 5.719 -14.836 1.00 3.12 H new ATOM 0 HG22 VAL A 36 9.213 7.444 -15.196 1.00 3.12 H new ATOM 0 HG23 VAL A 36 10.393 6.239 -15.762 1.00 3.12 H new ATOM 523 N PRO A 37 12.241 8.972 -11.719 1.00 42.20 N ATOM 524 CA PRO A 37 12.939 9.158 -10.437 1.00 21.34 C ATOM 525 C PRO A 37 12.398 8.245 -9.327 1.00 1.14 C ATOM 526 O PRO A 37 11.581 7.349 -9.574 1.00 71.23 O ATOM 527 CB PRO A 37 12.694 10.645 -10.095 1.00 33.33 C ATOM 528 CG PRO A 37 12.150 11.254 -11.347 1.00 74.14 C ATOM 529 CD PRO A 37 11.427 10.147 -12.059 1.00 3.15 C ATOM 0 HA PRO A 37 13.995 8.899 -10.515 1.00 21.34 H new ATOM 0 HB2 PRO A 37 11.990 10.748 -9.270 1.00 33.33 H new ATOM 0 HB3 PRO A 37 13.618 11.135 -9.788 1.00 33.33 H new ATOM 0 HG2 PRO A 37 11.475 12.079 -11.119 1.00 74.14 H new ATOM 0 HG3 PRO A 37 12.951 11.659 -11.965 1.00 74.14 H new ATOM 0 HD2 PRO A 37 10.399 10.044 -11.712 1.00 3.15 H new ATOM 0 HD3 PRO A 37 11.385 10.315 -13.135 1.00 3.15 H new ATOM 537 N ALA A 38 12.861 8.477 -8.102 1.00 5.25 N ATOM 538 CA ALA A 38 12.465 7.668 -6.955 1.00 34.34 C ATOM 539 C ALA A 38 11.112 8.121 -6.407 1.00 32.33 C ATOM 540 O ALA A 38 10.784 9.310 -6.436 1.00 13.31 O ATOM 541 CB ALA A 38 13.533 7.747 -5.871 1.00 11.05 C ATOM 0 H ALA A 38 13.517 9.226 -7.878 1.00 5.25 H new ATOM 0 HA ALA A 38 12.365 6.632 -7.280 1.00 34.34 H new ATOM 0 HB1 ALA A 38 13.231 7.140 -5.017 1.00 11.05 H new ATOM 0 HB2 ALA A 38 14.479 7.374 -6.264 1.00 11.05 H new ATOM 0 HB3 ALA A 38 13.655 8.783 -5.555 1.00 11.05 H new ATOM 547 N GLY A 39 10.327 7.166 -5.914 1.00 34.21 N ATOM 548 CA GLY A 39 9.029 7.475 -5.331 1.00 13.01 C ATOM 549 C GLY A 39 7.898 7.343 -6.334 1.00 60.32 C ATOM 550 O GLY A 39 6.775 6.976 -5.979 1.00 53.32 O ATOM 0 H GLY A 39 10.568 6.175 -5.908 1.00 34.21 H new ATOM 0 HA2 GLY A 39 8.844 6.808 -4.489 1.00 13.01 H new ATOM 0 HA3 GLY A 39 9.044 8.491 -4.936 1.00 13.01 H new ATOM 554 N TRP A 40 8.197 7.644 -7.592 1.00 51.51 N ATOM 555 CA TRP A 40 7.215 7.562 -8.664 1.00 73.43 C ATOM 556 C TRP A 40 7.176 6.140 -9.210 1.00 13.52 C ATOM 557 O TRP A 40 8.224 5.516 -9.391 1.00 74.51 O ATOM 558 CB TRP A 40 7.578 8.526 -9.797 1.00 45.14 C ATOM 559 CG TRP A 40 7.988 9.894 -9.335 1.00 44.13 C ATOM 560 CD1 TRP A 40 9.243 10.286 -8.970 1.00 34.43 C ATOM 561 CD2 TRP A 40 7.149 11.051 -9.196 1.00 12.14 C ATOM 562 NE1 TRP A 40 9.239 11.606 -8.612 1.00 74.20 N ATOM 563 CE2 TRP A 40 7.967 12.102 -8.738 1.00 71.13 C ATOM 564 CE3 TRP A 40 5.790 11.300 -9.411 1.00 32.41 C ATOM 565 CZ2 TRP A 40 7.473 13.379 -8.497 1.00 14.53 C ATOM 566 CZ3 TRP A 40 5.299 12.570 -9.168 1.00 71.15 C ATOM 567 CH2 TRP A 40 6.139 13.595 -8.714 1.00 62.31 C ATOM 0 H TRP A 40 9.121 7.950 -7.896 1.00 51.51 H new ATOM 0 HA TRP A 40 6.238 7.835 -8.265 1.00 73.43 H new ATOM 0 HB2 TRP A 40 8.391 8.093 -10.380 1.00 45.14 H new ATOM 0 HB3 TRP A 40 6.722 8.622 -10.465 1.00 45.14 H new ATOM 0 HD1 TRP A 40 10.113 9.647 -8.965 1.00 34.43 H new ATOM 0 HE1 TRP A 40 10.053 12.137 -8.301 1.00 74.20 H new ATOM 0 HE3 TRP A 40 5.136 10.515 -9.760 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 8.119 14.172 -8.151 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 4.251 12.775 -9.331 1.00 71.15 H new ATOM 0 HH2 TRP A 40 5.725 14.576 -8.531 1.00 62.31 H new ATOM 578 N ARG A 41 5.977 5.624 -9.452 1.00 24.31 N ATOM 579 CA ARG A 41 5.810 4.301 -10.054 1.00 20.05 C ATOM 580 C ARG A 41 5.011 4.434 -11.349 1.00 55.23 C ATOM 581 O ARG A 41 3.927 5.017 -11.353 1.00 13.03 O ATOM 582 CB ARG A 41 5.083 3.334 -9.093 1.00 53.34 C ATOM 583 CG ARG A 41 5.569 3.375 -7.640 1.00 52.42 C ATOM 584 CD ARG A 41 7.083 3.236 -7.524 1.00 12.34 C ATOM 585 NE ARG A 41 7.592 1.995 -8.113 1.00 63.22 N ATOM 586 CZ ARG A 41 8.702 1.922 -8.852 1.00 44.45 C ATOM 587 NH1 ARG A 41 9.347 3.027 -9.214 1.00 42.12 N ATOM 588 NH2 ARG A 41 9.148 0.743 -9.256 1.00 31.14 N ATOM 0 H ARG A 41 5.101 6.102 -9.241 1.00 24.31 H new ATOM 0 HA ARG A 41 6.798 3.890 -10.263 1.00 20.05 H new ATOM 0 HB2 ARG A 41 4.017 3.562 -9.110 1.00 53.34 H new ATOM 0 HB3 ARG A 41 5.197 2.318 -9.470 1.00 53.34 H new ATOM 0 HG2 ARG A 41 5.258 4.315 -7.183 1.00 52.42 H new ATOM 0 HG3 ARG A 41 5.090 2.573 -7.078 1.00 52.42 H new ATOM 0 HD2 ARG A 41 7.559 4.086 -8.014 1.00 12.34 H new ATOM 0 HD3 ARG A 41 7.366 3.275 -6.472 1.00 12.34 H new ATOM 0 HE ARG A 41 7.068 1.136 -7.949 1.00 63.22 H new ATOM 0 HH11 ARG A 41 8.995 3.940 -8.927 1.00 42.12 H new ATOM 0 HH12 ARG A 41 10.194 2.961 -9.778 1.00 42.12 H new ATOM 0 HH21 ARG A 41 8.644 -0.107 -9.003 1.00 31.14 H new ATOM 0 HH22 ARG A 41 9.996 0.684 -9.821 1.00 31.14 H new ATOM 602 N VAL A 42 5.542 3.913 -12.448 1.00 41.41 N ATOM 603 CA VAL A 42 4.853 3.989 -13.732 1.00 54.33 C ATOM 604 C VAL A 42 3.874 2.823 -13.880 1.00 41.04 C ATOM 605 O VAL A 42 4.221 1.673 -13.591 1.00 60.22 O ATOM 606 CB VAL A 42 5.857 4.006 -14.919 1.00 3.04 C ATOM 607 CG1 VAL A 42 6.660 2.706 -14.989 1.00 41.04 C ATOM 608 CG2 VAL A 42 5.135 4.278 -16.240 1.00 13.44 C ATOM 0 H VAL A 42 6.443 3.435 -12.477 1.00 41.41 H new ATOM 0 HA VAL A 42 4.296 4.926 -13.755 1.00 54.33 H new ATOM 0 HB VAL A 42 6.562 4.819 -14.746 1.00 3.04 H new ATOM 0 HG11 VAL A 42 7.352 2.751 -15.830 1.00 41.04 H new ATOM 0 HG12 VAL A 42 7.221 2.574 -14.064 1.00 41.04 H new ATOM 0 HG13 VAL A 42 5.980 1.865 -15.124 1.00 41.04 H new ATOM 0 HG21 VAL A 42 5.858 4.285 -17.055 1.00 13.44 H new ATOM 0 HG22 VAL A 42 4.395 3.497 -16.418 1.00 13.44 H new ATOM 0 HG23 VAL A 42 4.636 5.246 -16.189 1.00 13.44 H new ATOM 618 N VAL A 43 2.643 3.122 -14.302 1.00 12.04 N ATOM 619 CA VAL A 43 1.634 2.079 -14.505 1.00 4.12 C ATOM 620 C VAL A 43 1.720 1.537 -15.930 1.00 0.32 C ATOM 621 O VAL A 43 1.548 0.343 -16.166 1.00 14.03 O ATOM 622 CB VAL A 43 0.187 2.584 -14.234 1.00 51.33 C ATOM 623 CG1 VAL A 43 0.037 3.096 -12.805 1.00 51.05 C ATOM 624 CG2 VAL A 43 -0.225 3.661 -15.231 1.00 73.33 C ATOM 0 H VAL A 43 2.323 4.068 -14.508 1.00 12.04 H new ATOM 0 HA VAL A 43 1.848 1.289 -13.785 1.00 4.12 H new ATOM 0 HB VAL A 43 -0.480 1.731 -14.363 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -0.985 3.441 -12.648 1.00 51.05 H new ATOM 0 HG12 VAL A 43 0.260 2.291 -12.105 1.00 51.05 H new ATOM 0 HG13 VAL A 43 0.729 3.922 -12.640 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -1.241 3.990 -15.012 1.00 73.33 H new ATOM 0 HG22 VAL A 43 0.456 4.509 -15.153 1.00 73.33 H new ATOM 0 HG23 VAL A 43 -0.185 3.255 -16.242 1.00 73.33 H new ATOM 634 N HIS A 44 1.992 2.438 -16.875 1.00 64.55 N ATOM 635 CA HIS A 44 2.107 2.091 -18.293 1.00 44.42 C ATOM 636 C HIS A 44 3.121 3.008 -18.965 1.00 73.35 C ATOM 637 O HIS A 44 3.087 4.227 -18.767 1.00 2.12 O ATOM 638 CB HIS A 44 0.747 2.204 -19.012 1.00 33.41 C ATOM 639 CG HIS A 44 -0.183 1.045 -18.777 1.00 64.22 C ATOM 640 ND1 HIS A 44 -0.336 0.015 -19.679 1.00 63.31 N ATOM 641 CD2 HIS A 44 -1.015 0.759 -17.742 1.00 24.33 C ATOM 642 CE1 HIS A 44 -1.220 -0.852 -19.211 1.00 61.35 C ATOM 643 NE2 HIS A 44 -1.647 -0.423 -18.038 1.00 12.24 N ATOM 0 H HIS A 44 2.139 3.428 -16.680 1.00 64.55 H new ATOM 0 HA HIS A 44 2.441 1.056 -18.362 1.00 44.42 H new ATOM 0 HB2 HIS A 44 0.254 3.120 -18.687 1.00 33.41 H new ATOM 0 HB3 HIS A 44 0.924 2.300 -20.083 1.00 33.41 H new ATOM 0 HD2 HIS A 44 -1.154 1.352 -16.850 1.00 24.33 H new ATOM 0 HE1 HIS A 44 -1.538 -1.758 -19.706 1.00 61.35 H new ATOM 0 HE2 HIS A 44 -2.334 -0.893 -17.448 1.00 12.24 H new ATOM 652 N GLY A 45 4.034 2.418 -19.728 1.00 42.11 N ATOM 653 CA GLY A 45 4.991 3.190 -20.499 1.00 12.53 C ATOM 654 C GLY A 45 4.453 3.503 -21.881 1.00 61.03 C ATOM 655 O GLY A 45 3.303 3.177 -22.181 1.00 13.13 O ATOM 0 H GLY A 45 4.129 1.407 -19.827 1.00 42.11 H new ATOM 0 HA2 GLY A 45 5.220 4.118 -19.976 1.00 12.53 H new ATOM 0 HA3 GLY A 45 5.925 2.635 -20.586 1.00 12.53 H new ATOM 659 N GLU A 46 5.280 4.124 -22.724 1.00 70.20 N ATOM 660 CA GLU A 46 4.875 4.480 -24.084 1.00 12.32 C ATOM 661 C GLU A 46 4.367 3.240 -24.829 1.00 41.42 C ATOM 662 O GLU A 46 4.994 2.177 -24.781 1.00 12.04 O ATOM 663 CB GLU A 46 6.046 5.145 -24.827 1.00 10.22 C ATOM 664 CG GLU A 46 7.292 4.270 -24.965 1.00 43.31 C ATOM 665 CD GLU A 46 8.402 4.954 -25.753 1.00 74.34 C ATOM 666 OE1 GLU A 46 9.105 5.812 -25.181 1.00 5.12 O ATOM 667 OE2 GLU A 46 8.575 4.644 -26.951 1.00 62.12 O ATOM 0 H GLU A 46 6.236 4.391 -22.488 1.00 70.20 H new ATOM 0 HA GLU A 46 4.056 5.198 -24.038 1.00 12.32 H new ATOM 0 HB2 GLU A 46 5.710 5.435 -25.822 1.00 10.22 H new ATOM 0 HB3 GLU A 46 6.318 6.061 -24.303 1.00 10.22 H new ATOM 0 HG2 GLU A 46 7.662 4.011 -23.973 1.00 43.31 H new ATOM 0 HG3 GLU A 46 7.023 3.336 -25.459 1.00 43.31 H new ATOM 674 N ALA A 47 3.229 3.374 -25.506 1.00 23.10 N ATOM 675 CA ALA A 47 2.511 2.224 -26.052 1.00 63.51 C ATOM 676 C ALA A 47 1.960 2.485 -27.457 1.00 73.41 C ATOM 677 O ALA A 47 2.190 3.545 -28.047 1.00 62.32 O ATOM 678 CB ALA A 47 1.387 1.832 -25.103 1.00 61.02 C ATOM 0 H ALA A 47 2.782 4.272 -25.690 1.00 23.10 H new ATOM 0 HA ALA A 47 3.222 1.404 -26.145 1.00 63.51 H new ATOM 0 HB1 ALA A 47 0.851 0.974 -25.509 1.00 61.02 H new ATOM 0 HB2 ALA A 47 1.806 1.571 -24.131 1.00 61.02 H new ATOM 0 HB3 ALA A 47 0.699 2.669 -24.989 1.00 61.02 H new ATOM 684 N ASP A 48 1.252 1.482 -27.980 1.00 43.44 N ATOM 685 CA ASP A 48 0.674 1.503 -29.330 1.00 51.31 C ATOM 686 C ASP A 48 -0.268 2.689 -29.548 1.00 41.22 C ATOM 687 O ASP A 48 -0.722 3.334 -28.595 1.00 41.42 O ATOM 688 CB ASP A 48 -0.124 0.214 -29.575 1.00 34.15 C ATOM 689 CG ASP A 48 0.692 -1.048 -29.360 1.00 34.52 C ATOM 690 OD1 ASP A 48 1.023 -1.354 -28.194 1.00 44.10 O ATOM 691 OD2 ASP A 48 0.992 -1.746 -30.352 1.00 61.52 O ATOM 0 H ASP A 48 1.060 0.619 -27.472 1.00 43.44 H new ATOM 0 HA ASP A 48 1.509 1.591 -30.025 1.00 51.31 H new ATOM 0 HB2 ASP A 48 -0.987 0.198 -28.910 1.00 34.15 H new ATOM 0 HB3 ASP A 48 -0.508 0.221 -30.595 1.00 34.15 H new ATOM 696 N ARG A 49 -0.600 2.945 -30.817 1.00 53.53 N ATOM 697 CA ARG A 49 -1.587 3.970 -31.153 1.00 35.31 C ATOM 698 C ARG A 49 -2.933 3.615 -30.522 1.00 63.41 C ATOM 699 O ARG A 49 -3.731 4.492 -30.205 1.00 64.05 O ATOM 700 CB ARG A 49 -1.755 4.127 -32.671 1.00 64.50 C ATOM 701 CG ARG A 49 -2.489 2.963 -33.343 1.00 25.32 C ATOM 702 CD ARG A 49 -3.462 3.444 -34.418 1.00 61.13 C ATOM 703 NE ARG A 49 -2.786 4.123 -35.526 1.00 44.12 N ATOM 704 CZ ARG A 49 -3.341 4.345 -36.721 1.00 64.24 C ATOM 705 NH1 ARG A 49 -4.563 3.894 -36.994 1.00 24.55 N ATOM 706 NH2 ARG A 49 -2.664 5.010 -37.648 1.00 74.33 N ATOM 0 H ARG A 49 -0.202 2.460 -31.621 1.00 53.53 H new ATOM 0 HA ARG A 49 -1.227 4.920 -30.758 1.00 35.31 H new ATOM 0 HB2 ARG A 49 -2.299 5.050 -32.872 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -0.770 4.232 -33.126 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -1.762 2.285 -33.790 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -3.034 2.394 -32.589 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -4.020 2.592 -34.805 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -4.187 4.123 -33.969 1.00 61.13 H new ATOM 0 HE ARG A 49 -1.831 4.447 -35.376 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -5.084 3.374 -36.288 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -4.978 4.068 -37.909 1.00 24.55 H new ATOM 0 HH21 ARG A 49 -1.723 5.350 -37.447 1.00 74.33 H new ATOM 0 HH22 ARG A 49 -3.084 5.182 -38.562 1.00 74.33 H new ATOM 720 N ALA A 50 -3.178 2.317 -30.347 1.00 72.03 N ATOM 721 CA ALA A 50 -4.375 1.850 -29.654 1.00 51.03 C ATOM 722 C ALA A 50 -4.405 2.436 -28.247 1.00 12.03 C ATOM 723 O ALA A 50 -5.410 2.985 -27.807 1.00 12.24 O ATOM 724 CB ALA A 50 -4.412 0.324 -29.612 1.00 12.12 C ATOM 0 H ALA A 50 -2.564 1.572 -30.676 1.00 72.03 H new ATOM 0 HA ALA A 50 -5.259 2.186 -30.196 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -5.312 -0.004 -29.091 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -4.418 -0.068 -30.629 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -3.533 -0.047 -29.085 1.00 12.12 H new ATOM 730 N ALA A 51 -3.264 2.349 -27.570 1.00 52.32 N ATOM 731 CA ALA A 51 -3.101 2.915 -26.236 1.00 4.44 C ATOM 732 C ALA A 51 -3.196 4.437 -26.280 1.00 42.22 C ATOM 733 O ALA A 51 -3.565 5.075 -25.297 1.00 11.11 O ATOM 734 CB ALA A 51 -1.780 2.474 -25.634 1.00 13.05 C ATOM 0 H ALA A 51 -2.429 1.886 -27.929 1.00 52.32 H new ATOM 0 HA ALA A 51 -3.908 2.546 -25.603 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -1.672 2.904 -24.638 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -1.757 1.387 -25.564 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -0.960 2.814 -26.267 1.00 13.05 H new ATOM 740 N CYS A 52 -2.777 5.027 -27.394 1.00 32.44 N ATOM 741 CA CYS A 52 -3.021 6.453 -27.631 1.00 51.42 C ATOM 742 C CYS A 52 -4.525 6.736 -27.595 1.00 23.32 C ATOM 743 O CYS A 52 -4.984 7.637 -26.888 1.00 3.22 O ATOM 744 CB CYS A 52 -2.425 6.895 -28.974 1.00 61.32 C ATOM 745 SG CYS A 52 -2.660 8.644 -29.355 1.00 33.32 S ATOM 0 H CYS A 52 -2.272 4.551 -28.142 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.532 7.024 -26.842 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -1.357 6.676 -28.973 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -2.872 6.299 -29.770 1.00 61.32 H new ATOM 0 HG CYS A 52 -2.120 8.914 -30.506 1.00 33.32 H new ATOM 751 N LEU A 53 -5.285 5.926 -28.330 1.00 43.35 N ATOM 752 CA LEU A 53 -6.733 6.072 -28.400 1.00 74.32 C ATOM 753 C LEU A 53 -7.372 5.733 -27.050 1.00 2.01 C ATOM 754 O LEU A 53 -8.445 6.236 -26.713 1.00 41.12 O ATOM 755 CB LEU A 53 -7.310 5.169 -29.506 1.00 44.01 C ATOM 756 CG LEU A 53 -6.754 5.409 -30.927 1.00 62.22 C ATOM 757 CD1 LEU A 53 -7.491 4.547 -31.951 1.00 70.12 C ATOM 758 CD2 LEU A 53 -6.837 6.889 -31.301 1.00 15.11 C ATOM 0 H LEU A 53 -4.916 5.157 -28.889 1.00 43.35 H new ATOM 0 HA LEU A 53 -6.964 7.110 -28.641 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -7.124 4.130 -29.234 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -8.391 5.304 -29.532 1.00 44.01 H new ATOM 0 HG LEU A 53 -5.704 5.118 -30.933 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -7.083 4.733 -32.944 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -7.365 3.494 -31.698 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -8.552 4.798 -31.942 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -6.440 7.033 -32.306 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -7.877 7.214 -31.272 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -6.253 7.477 -30.592 1.00 15.11 H new ATOM 770 N GLU A 54 -6.702 4.881 -26.280 1.00 54.41 N ATOM 771 CA GLU A 54 -7.203 4.478 -24.971 1.00 14.33 C ATOM 772 C GLU A 54 -6.981 5.568 -23.922 1.00 52.22 C ATOM 773 O GLU A 54 -7.819 5.755 -23.056 1.00 22.30 O ATOM 774 CB GLU A 54 -6.569 3.158 -24.519 1.00 0.25 C ATOM 775 CG GLU A 54 -6.980 1.965 -25.377 1.00 41.53 C ATOM 776 CD GLU A 54 -6.480 0.641 -24.829 1.00 73.12 C ATOM 777 OE1 GLU A 54 -7.061 0.149 -23.840 1.00 55.44 O ATOM 778 OE2 GLU A 54 -5.512 0.079 -25.384 1.00 65.32 O ATOM 0 H GLU A 54 -5.812 4.457 -26.540 1.00 54.41 H new ATOM 0 HA GLU A 54 -8.278 4.326 -25.070 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -5.484 3.257 -24.543 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -6.848 2.965 -23.483 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -8.067 1.934 -25.450 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -6.596 2.102 -26.388 1.00 41.53 H new ATOM 785 N TYR A 55 -5.858 6.285 -23.993 1.00 63.34 N ATOM 786 CA TYR A 55 -5.592 7.374 -23.041 1.00 53.30 C ATOM 787 C TYR A 55 -6.653 8.470 -23.159 1.00 12.43 C ATOM 788 O TYR A 55 -7.221 8.911 -22.152 1.00 25.40 O ATOM 789 CB TYR A 55 -4.164 7.941 -23.229 1.00 54.33 C ATOM 790 CG TYR A 55 -4.006 9.423 -22.909 1.00 33.53 C ATOM 791 CD1 TYR A 55 -4.016 9.883 -21.593 1.00 42.04 C ATOM 792 CD2 TYR A 55 -3.836 10.360 -23.927 1.00 54.33 C ATOM 793 CE1 TYR A 55 -3.865 11.231 -21.305 1.00 5.14 C ATOM 794 CE2 TYR A 55 -3.685 11.706 -23.646 1.00 14.43 C ATOM 795 CZ TYR A 55 -3.701 12.137 -22.336 1.00 71.24 C ATOM 796 OH TYR A 55 -3.552 13.482 -22.056 1.00 1.32 O ATOM 0 H TYR A 55 -5.126 6.138 -24.687 1.00 63.34 H new ATOM 0 HA TYR A 55 -5.649 6.966 -22.032 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -3.480 7.375 -22.598 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -3.857 7.774 -24.262 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -4.143 9.178 -20.785 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -3.822 10.029 -24.955 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -3.875 11.571 -20.280 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -3.555 12.416 -24.449 1.00 14.43 H new ATOM 0 HH TYR A 55 -3.446 13.981 -22.893 1.00 1.32 H new ATOM 806 N ILE A 56 -6.942 8.893 -24.386 1.00 72.14 N ATOM 807 CA ILE A 56 -7.933 9.939 -24.612 1.00 54.34 C ATOM 808 C ILE A 56 -9.326 9.480 -24.164 1.00 35.30 C ATOM 809 O ILE A 56 -10.061 10.239 -23.528 1.00 14.25 O ATOM 810 CB ILE A 56 -7.967 10.399 -26.098 1.00 50.34 C ATOM 811 CG1 ILE A 56 -9.066 11.455 -26.316 1.00 13.53 C ATOM 812 CG2 ILE A 56 -8.166 9.212 -27.034 1.00 54.41 C ATOM 813 CD1 ILE A 56 -9.129 12.000 -27.731 1.00 32.34 C ATOM 0 H ILE A 56 -6.507 8.530 -25.234 1.00 72.14 H new ATOM 0 HA ILE A 56 -7.635 10.796 -24.008 1.00 54.34 H new ATOM 0 HB ILE A 56 -7.004 10.854 -26.332 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -10.031 11.017 -26.064 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -8.902 12.283 -25.626 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -8.186 9.562 -28.066 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -7.345 8.506 -26.906 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -9.109 8.718 -26.800 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -9.928 12.738 -27.802 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -8.178 12.470 -27.983 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -9.326 11.184 -28.427 1.00 32.34 H new ATOM 825 N GLU A 57 -9.670 8.228 -24.471 1.00 31.32 N ATOM 826 CA GLU A 57 -10.981 7.679 -24.121 1.00 13.01 C ATOM 827 C GLU A 57 -11.080 7.398 -22.620 1.00 51.21 C ATOM 828 O GLU A 57 -12.143 7.548 -22.021 1.00 71.31 O ATOM 829 CB GLU A 57 -11.264 6.400 -24.922 1.00 52.35 C ATOM 830 CG GLU A 57 -12.629 5.773 -24.628 1.00 14.33 C ATOM 831 CD GLU A 57 -13.793 6.719 -24.918 1.00 72.01 C ATOM 832 OE1 GLU A 57 -14.191 7.489 -24.010 1.00 53.13 O ATOM 833 OE2 GLU A 57 -14.309 6.699 -26.052 1.00 43.21 O ATOM 0 H GLU A 57 -9.059 7.575 -24.961 1.00 31.32 H new ATOM 0 HA GLU A 57 -11.733 8.425 -24.377 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -11.202 6.628 -25.986 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.485 5.668 -24.707 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -12.744 4.869 -25.226 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -12.666 5.470 -23.582 1.00 14.33 H new ATOM 840 N GLU A 58 -9.970 6.996 -22.011 1.00 12.22 N ATOM 841 CA GLU A 58 -9.938 6.722 -20.575 1.00 60.15 C ATOM 842 C GLU A 58 -10.211 8.011 -19.805 1.00 33.10 C ATOM 843 O GLU A 58 -10.703 7.990 -18.672 1.00 31.32 O ATOM 844 CB GLU A 58 -8.577 6.126 -20.167 1.00 74.11 C ATOM 845 CG GLU A 58 -8.513 5.644 -18.720 1.00 63.14 C ATOM 846 CD GLU A 58 -9.543 4.565 -18.411 1.00 0.13 C ATOM 847 OE1 GLU A 58 -9.255 3.372 -18.641 1.00 52.44 O ATOM 848 OE2 GLU A 58 -10.649 4.906 -17.944 1.00 74.42 O ATOM 0 H GLU A 58 -9.080 6.852 -22.487 1.00 12.22 H new ATOM 0 HA GLU A 58 -10.711 5.992 -20.334 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -8.347 5.290 -20.827 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -7.803 6.877 -20.322 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -7.515 5.257 -18.515 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -8.670 6.491 -18.052 1.00 63.14 H new ATOM 855 N HIS A 59 -9.897 9.135 -20.452 1.00 11.51 N ATOM 856 CA HIS A 59 -10.156 10.463 -19.905 1.00 45.14 C ATOM 857 C HIS A 59 -9.367 10.680 -18.617 1.00 52.43 C ATOM 858 O HIS A 59 -9.884 11.248 -17.653 1.00 13.30 O ATOM 859 CB HIS A 59 -11.665 10.675 -19.655 1.00 40.10 C ATOM 860 CG HIS A 59 -12.534 10.415 -20.856 1.00 63.15 C ATOM 861 ND1 HIS A 59 -12.224 10.855 -22.123 1.00 32.20 N ATOM 862 CD2 HIS A 59 -13.698 9.728 -20.979 1.00 71.52 C ATOM 863 CE1 HIS A 59 -13.155 10.453 -22.968 1.00 40.20 C ATOM 864 NE2 HIS A 59 -14.063 9.763 -22.306 1.00 25.42 N ATOM 0 H HIS A 59 -9.455 9.147 -21.371 1.00 11.51 H new ATOM 0 HA HIS A 59 -9.827 11.197 -20.640 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -11.982 10.021 -18.843 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -11.825 11.700 -19.320 1.00 40.10 H new ATOM 0 HD1 HIS A 59 -11.402 11.406 -22.370 1.00 32.20 H new ATOM 0 HD2 HIS A 59 -14.240 9.242 -20.181 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -13.171 10.656 -24.029 1.00 40.20 H new