USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=3 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= -1.34 K(o=-1.3,f=-13!) USER MOD Single : A 26 GLN : amide:sc= -0.0489 X(o=-0.049,f=-0.53) USER MOD Single : A 27 HIS : no HD1:sc=-0.00082 X(o=-0.00082,f=-0.015) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0494 USER MOD Single : A 44 HIS : no HD1:sc= -1.78 K(o=-1.8,f=0.14) USER MOD Single : A 52 CYS SG : rot -30:sc= -4.86! USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -2.326 3.020 -22.831 1.00 33.31 N ATOM 206 CA PHE A 17 -1.130 3.860 -22.988 1.00 3.42 C ATOM 207 C PHE A 17 -0.258 3.775 -21.734 1.00 71.15 C ATOM 208 O PHE A 17 -0.414 2.855 -20.933 1.00 4.05 O ATOM 209 CB PHE A 17 -1.549 5.314 -23.249 1.00 25.25 C ATOM 210 CG PHE A 17 -0.526 6.140 -23.995 1.00 23.11 C ATOM 211 CD1 PHE A 17 0.114 5.626 -25.118 1.00 3.25 C ATOM 212 CD2 PHE A 17 -0.225 7.435 -23.594 1.00 74.21 C ATOM 213 CE1 PHE A 17 1.027 6.386 -25.823 1.00 25.21 C ATOM 214 CE2 PHE A 17 0.691 8.196 -24.294 1.00 70.22 C ATOM 215 CZ PHE A 17 1.317 7.672 -25.410 1.00 45.40 C ATOM 0 HA PHE A 17 -0.550 3.501 -23.838 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -2.480 5.314 -23.816 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -1.758 5.795 -22.294 1.00 25.25 H new ATOM 0 HD1 PHE A 17 -0.106 4.620 -25.443 1.00 3.25 H new ATOM 0 HD2 PHE A 17 -0.713 7.852 -22.725 1.00 74.21 H new ATOM 0 HE1 PHE A 17 1.513 5.976 -26.696 1.00 25.21 H new ATOM 0 HE2 PHE A 17 0.918 9.201 -23.969 1.00 70.22 H new ATOM 0 HZ PHE A 17 2.032 8.268 -25.958 1.00 45.40 H new ATOM 225 N PHE A 18 0.624 4.745 -21.518 1.00 10.51 N ATOM 226 CA PHE A 18 1.624 4.613 -20.469 1.00 50.04 C ATOM 227 C PHE A 18 1.531 5.779 -19.516 1.00 10.14 C ATOM 228 O PHE A 18 1.363 6.931 -19.927 1.00 64.22 O ATOM 229 CB PHE A 18 3.049 4.508 -21.048 1.00 0.03 C ATOM 230 CG PHE A 18 3.534 5.686 -21.869 1.00 53.34 C ATOM 231 CD1 PHE A 18 3.978 6.856 -21.261 1.00 52.42 C ATOM 232 CD2 PHE A 18 3.582 5.605 -23.255 1.00 61.11 C ATOM 233 CE1 PHE A 18 4.445 7.915 -22.015 1.00 42.02 C ATOM 234 CE2 PHE A 18 4.056 6.661 -24.010 1.00 74.44 C ATOM 235 CZ PHE A 18 4.487 7.816 -23.389 1.00 11.54 C ATOM 0 H PHE A 18 0.666 5.617 -22.046 1.00 10.51 H new ATOM 0 HA PHE A 18 1.420 3.688 -19.929 1.00 50.04 H new ATOM 0 HB2 PHE A 18 3.743 4.360 -20.221 1.00 0.03 H new ATOM 0 HB3 PHE A 18 3.099 3.615 -21.670 1.00 0.03 H new ATOM 0 HD1 PHE A 18 3.957 6.937 -20.184 1.00 52.42 H new ATOM 0 HD2 PHE A 18 3.245 4.706 -23.749 1.00 61.11 H new ATOM 0 HE1 PHE A 18 4.777 8.820 -21.528 1.00 42.02 H new ATOM 0 HE2 PHE A 18 4.089 6.583 -25.087 1.00 74.44 H new ATOM 0 HZ PHE A 18 4.857 8.641 -23.979 1.00 11.54 H new ATOM 245 N VAL A 19 1.618 5.458 -18.230 1.00 64.01 N ATOM 246 CA VAL A 19 1.297 6.416 -17.179 1.00 61.04 C ATOM 247 C VAL A 19 2.205 6.239 -15.961 1.00 43.40 C ATOM 248 O VAL A 19 2.376 5.126 -15.439 1.00 52.44 O ATOM 249 CB VAL A 19 -0.196 6.302 -16.743 1.00 53.32 C ATOM 250 CG1 VAL A 19 -1.140 6.733 -17.871 1.00 65.33 C ATOM 251 CG2 VAL A 19 -0.527 4.881 -16.293 1.00 2.33 C ATOM 0 H VAL A 19 1.908 4.541 -17.890 1.00 64.01 H new ATOM 0 HA VAL A 19 1.465 7.409 -17.596 1.00 61.04 H new ATOM 0 HB VAL A 19 -0.342 6.977 -15.899 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -2.173 6.642 -17.536 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.936 7.769 -18.140 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -0.983 6.095 -18.740 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -1.574 4.829 -15.994 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -0.349 4.188 -17.115 1.00 2.33 H new ATOM 0 HG23 VAL A 19 0.106 4.610 -15.448 1.00 2.33 H new ATOM 261 N LEU A 20 2.788 7.350 -15.530 1.00 71.33 N ATOM 262 CA LEU A 20 3.637 7.396 -14.349 1.00 52.24 C ATOM 263 C LEU A 20 2.886 8.095 -13.219 1.00 2.41 C ATOM 264 O LEU A 20 2.292 9.152 -13.429 1.00 61.32 O ATOM 265 CB LEU A 20 4.932 8.158 -14.665 1.00 34.34 C ATOM 266 CG LEU A 20 5.951 8.223 -13.518 1.00 23.03 C ATOM 267 CD1 LEU A 20 6.460 6.828 -13.176 1.00 45.00 C ATOM 268 CD2 LEU A 20 7.103 9.158 -13.876 1.00 31.20 C ATOM 0 H LEU A 20 2.683 8.252 -15.995 1.00 71.33 H new ATOM 0 HA LEU A 20 3.892 6.381 -14.044 1.00 52.24 H new ATOM 0 HB2 LEU A 20 5.409 7.690 -15.526 1.00 34.34 H new ATOM 0 HB3 LEU A 20 4.673 9.176 -14.957 1.00 34.34 H new ATOM 0 HG LEU A 20 5.455 8.626 -12.635 1.00 23.03 H new ATOM 0 HD11 LEU A 20 7.181 6.893 -12.361 1.00 45.00 H new ATOM 0 HD12 LEU A 20 5.623 6.200 -12.870 1.00 45.00 H new ATOM 0 HD13 LEU A 20 6.940 6.391 -14.051 1.00 45.00 H new ATOM 0 HD21 LEU A 20 7.815 9.191 -13.051 1.00 31.20 H new ATOM 0 HD22 LEU A 20 7.603 8.792 -14.773 1.00 31.20 H new ATOM 0 HD23 LEU A 20 6.715 10.160 -14.060 1.00 31.20 H new ATOM 280 N VAL A 21 2.897 7.506 -12.033 1.00 52.14 N ATOM 281 CA VAL A 21 2.193 8.077 -10.891 1.00 71.23 C ATOM 282 C VAL A 21 3.155 8.358 -9.747 1.00 12.22 C ATOM 283 O VAL A 21 3.901 7.477 -9.316 1.00 72.33 O ATOM 284 CB VAL A 21 1.069 7.137 -10.390 1.00 12.52 C ATOM 285 CG1 VAL A 21 0.325 7.750 -9.201 1.00 73.44 C ATOM 286 CG2 VAL A 21 0.102 6.808 -11.521 1.00 14.24 C ATOM 0 H VAL A 21 3.385 6.633 -11.834 1.00 52.14 H new ATOM 0 HA VAL A 21 1.745 9.012 -11.227 1.00 71.23 H new ATOM 0 HB VAL A 21 1.531 6.210 -10.052 1.00 12.52 H new ATOM 0 HG11 VAL A 21 -0.458 7.068 -8.871 1.00 73.44 H new ATOM 0 HG12 VAL A 21 1.025 7.922 -8.383 1.00 73.44 H new ATOM 0 HG13 VAL A 21 -0.122 8.698 -9.501 1.00 73.44 H new ATOM 0 HG21 VAL A 21 -0.681 6.146 -11.150 1.00 14.24 H new ATOM 0 HG22 VAL A 21 -0.347 7.728 -11.895 1.00 14.24 H new ATOM 0 HG23 VAL A 21 0.642 6.314 -12.329 1.00 14.24 H new ATOM 296 N ASN A 22 3.135 9.594 -9.272 1.00 5.53 N ATOM 297 CA ASN A 22 3.917 9.991 -8.112 1.00 74.14 C ATOM 298 C ASN A 22 3.203 9.512 -6.851 1.00 13.30 C ATOM 299 O ASN A 22 1.970 9.504 -6.801 1.00 42.42 O ATOM 300 CB ASN A 22 4.082 11.522 -8.085 1.00 33.32 C ATOM 301 CG ASN A 22 5.031 12.007 -6.997 1.00 72.42 C ATOM 302 OD1 ASN A 22 5.214 11.356 -5.970 1.00 41.10 O ATOM 303 ND2 ASN A 22 5.626 13.170 -7.202 1.00 14.32 N ATOM 0 H ASN A 22 2.579 10.347 -9.678 1.00 5.53 H new ATOM 0 HA ASN A 22 4.909 9.541 -8.163 1.00 74.14 H new ATOM 0 HB2 ASN A 22 4.450 11.858 -9.054 1.00 33.32 H new ATOM 0 HB3 ASN A 22 3.105 11.983 -7.938 1.00 33.32 H new ATOM 0 HD21 ASN A 22 6.258 13.551 -6.497 1.00 14.32 H new ATOM 0 HD22 ASN A 22 5.453 13.686 -8.065 1.00 14.32 H new ATOM 310 N ASP A 23 3.969 9.117 -5.839 1.00 70.14 N ATOM 311 CA ASP A 23 3.402 8.637 -4.576 1.00 12.10 C ATOM 312 C ASP A 23 2.539 9.721 -3.923 1.00 71.41 C ATOM 313 O ASP A 23 1.703 9.432 -3.059 1.00 71.12 O ATOM 314 CB ASP A 23 4.517 8.200 -3.619 1.00 34.54 C ATOM 315 CG ASP A 23 3.979 7.468 -2.398 1.00 42.35 C ATOM 316 OD1 ASP A 23 3.566 6.294 -2.539 1.00 24.14 O ATOM 317 OD2 ASP A 23 3.967 8.048 -1.290 1.00 1.54 O ATOM 0 H ASP A 23 4.989 9.119 -5.866 1.00 70.14 H new ATOM 0 HA ASP A 23 2.770 7.776 -4.793 1.00 12.10 H new ATOM 0 HB2 ASP A 23 5.215 7.552 -4.150 1.00 34.54 H new ATOM 0 HB3 ASP A 23 5.079 9.076 -3.296 1.00 34.54 H new ATOM 322 N GLU A 24 2.743 10.968 -4.359 1.00 62.34 N ATOM 323 CA GLU A 24 1.947 12.110 -3.906 1.00 11.53 C ATOM 324 C GLU A 24 0.531 12.073 -4.501 1.00 61.53 C ATOM 325 O GLU A 24 -0.251 13.006 -4.311 1.00 72.22 O ATOM 326 CB GLU A 24 2.643 13.430 -4.290 1.00 73.32 C ATOM 327 CG GLU A 24 4.040 13.596 -3.696 1.00 13.22 C ATOM 328 CD GLU A 24 4.683 14.929 -4.063 1.00 2.14 C ATOM 329 OE1 GLU A 24 5.325 15.020 -5.134 1.00 51.24 O ATOM 330 OE2 GLU A 24 4.553 15.896 -3.279 1.00 11.22 O ATOM 0 H GLU A 24 3.465 11.213 -5.036 1.00 62.34 H new ATOM 0 HA GLU A 24 1.862 12.050 -2.821 1.00 11.53 H new ATOM 0 HB2 GLU A 24 2.713 13.488 -5.376 1.00 73.32 H new ATOM 0 HB3 GLU A 24 2.021 14.264 -3.965 1.00 73.32 H new ATOM 0 HG2 GLU A 24 3.981 13.513 -2.611 1.00 13.22 H new ATOM 0 HG3 GLU A 24 4.677 12.783 -4.044 1.00 13.22 H new ATOM 337 N GLU A 25 0.224 10.993 -5.230 1.00 62.13 N ATOM 338 CA GLU A 25 -1.110 10.759 -5.792 1.00 0.22 C ATOM 339 C GLU A 25 -1.398 11.708 -6.958 1.00 61.13 C ATOM 340 O GLU A 25 -2.390 12.440 -6.955 1.00 70.13 O ATOM 341 CB GLU A 25 -2.196 10.874 -4.704 1.00 4.34 C ATOM 342 CG GLU A 25 -1.996 9.903 -3.546 1.00 45.50 C ATOM 343 CD GLU A 25 -3.095 9.988 -2.502 1.00 73.30 C ATOM 344 OE1 GLU A 25 -4.115 9.291 -2.649 1.00 62.44 O ATOM 345 OE2 GLU A 25 -2.938 10.743 -1.521 1.00 32.12 O ATOM 0 H GLU A 25 0.895 10.256 -5.447 1.00 62.13 H new ATOM 0 HA GLU A 25 -1.130 9.741 -6.182 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -2.206 11.893 -4.317 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -3.172 10.695 -5.155 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -1.951 8.886 -3.936 1.00 45.50 H new ATOM 0 HG3 GLU A 25 -1.036 10.105 -3.072 1.00 45.50 H new ATOM 352 N GLN A 26 -0.517 11.679 -7.956 1.00 10.22 N ATOM 353 CA GLN A 26 -0.701 12.461 -9.180 1.00 54.01 C ATOM 354 C GLN A 26 -0.201 11.659 -10.381 1.00 30.13 C ATOM 355 O GLN A 26 0.900 11.102 -10.345 1.00 21.03 O ATOM 356 CB GLN A 26 0.042 13.806 -9.091 1.00 31.13 C ATOM 357 CG GLN A 26 -0.189 14.718 -10.297 1.00 12.34 C ATOM 358 CD GLN A 26 -1.634 15.178 -10.422 1.00 24.51 C ATOM 359 OE1 GLN A 26 -2.333 15.360 -9.426 1.00 3.34 O ATOM 360 NE2 GLN A 26 -2.093 15.361 -11.650 1.00 4.44 N ATOM 0 H GLN A 26 0.336 11.120 -7.942 1.00 10.22 H new ATOM 0 HA GLN A 26 -1.763 12.671 -9.303 1.00 54.01 H new ATOM 0 HB2 GLN A 26 -0.275 14.327 -8.187 1.00 31.13 H new ATOM 0 HB3 GLN A 26 1.110 13.615 -8.991 1.00 31.13 H new ATOM 0 HG2 GLN A 26 0.459 15.591 -10.216 1.00 12.34 H new ATOM 0 HG3 GLN A 26 0.099 14.190 -11.206 1.00 12.34 H new ATOM 0 HE21 GLN A 26 -1.483 15.200 -12.452 1.00 4.44 H new ATOM 0 HE22 GLN A 26 -3.056 15.663 -11.795 1.00 4.44 H new ATOM 369 N HIS A 27 -1.014 11.588 -11.435 1.00 62.23 N ATOM 370 CA HIS A 27 -0.656 10.829 -12.636 1.00 32.31 C ATOM 371 C HIS A 27 -0.155 11.763 -13.737 1.00 32.43 C ATOM 372 O HIS A 27 -0.704 12.850 -13.942 1.00 70.43 O ATOM 373 CB HIS A 27 -1.852 10.001 -13.145 1.00 4.31 C ATOM 374 CG HIS A 27 -2.943 10.806 -13.789 1.00 71.13 C ATOM 375 ND1 HIS A 27 -3.956 11.405 -13.080 1.00 63.43 N ATOM 376 CD2 HIS A 27 -3.184 11.093 -15.091 1.00 74.11 C ATOM 377 CE1 HIS A 27 -4.770 12.023 -13.909 1.00 60.13 C ATOM 378 NE2 HIS A 27 -4.326 11.851 -15.136 1.00 72.25 N ATOM 0 H HIS A 27 -1.924 12.046 -11.483 1.00 62.23 H new ATOM 0 HA HIS A 27 0.147 10.143 -12.368 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -1.488 9.267 -13.864 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -2.275 9.446 -12.308 1.00 4.31 H new ATOM 0 HD2 HIS A 27 -2.588 10.783 -15.936 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -5.653 12.578 -13.630 1.00 60.13 H new ATOM 0 HE2 HIS A 27 -4.760 12.221 -15.982 1.00 72.25 H new ATOM 387 N SER A 28 0.888 11.330 -14.435 1.00 43.31 N ATOM 388 CA SER A 28 1.484 12.085 -15.534 1.00 70.43 C ATOM 389 C SER A 28 2.191 11.118 -16.487 1.00 3.04 C ATOM 390 O SER A 28 2.054 9.900 -16.350 1.00 45.11 O ATOM 391 CB SER A 28 2.470 13.136 -14.992 1.00 24.32 C ATOM 392 OG SER A 28 1.827 14.030 -14.095 1.00 33.21 O ATOM 0 H SER A 28 1.349 10.438 -14.254 1.00 43.31 H new ATOM 0 HA SER A 28 0.700 12.611 -16.078 1.00 70.43 H new ATOM 0 HB2 SER A 28 3.294 12.637 -14.483 1.00 24.32 H new ATOM 0 HB3 SER A 28 2.900 13.697 -15.822 1.00 24.32 H new ATOM 0 HG SER A 28 2.476 14.686 -13.765 1.00 33.21 H new ATOM 398 N LEU A 29 2.915 11.656 -17.465 1.00 3.41 N ATOM 399 CA LEU A 29 3.702 10.839 -18.395 1.00 62.52 C ATOM 400 C LEU A 29 5.194 11.090 -18.168 1.00 23.32 C ATOM 401 O LEU A 29 5.571 12.092 -17.556 1.00 31.35 O ATOM 402 CB LEU A 29 3.329 11.149 -19.859 1.00 32.03 C ATOM 403 CG LEU A 29 1.913 10.725 -20.309 1.00 23.25 C ATOM 404 CD1 LEU A 29 0.831 11.577 -19.649 1.00 5.44 C ATOM 405 CD2 LEU A 29 1.790 10.792 -21.830 1.00 25.14 C ATOM 0 H LEU A 29 2.975 12.660 -17.637 1.00 3.41 H new ATOM 0 HA LEU A 29 3.478 9.789 -18.205 1.00 62.52 H new ATOM 0 HB2 LEU A 29 3.432 12.222 -20.018 1.00 32.03 H new ATOM 0 HB3 LEU A 29 4.055 10.660 -20.508 1.00 32.03 H new ATOM 0 HG LEU A 29 1.763 9.694 -19.989 1.00 23.25 H new ATOM 0 HD11 LEU A 29 -0.150 11.248 -19.991 1.00 5.44 H new ATOM 0 HD12 LEU A 29 0.893 11.469 -18.566 1.00 5.44 H new ATOM 0 HD13 LEU A 29 0.977 12.623 -19.918 1.00 5.44 H new ATOM 0 HD21 LEU A 29 0.786 10.490 -22.127 1.00 25.14 H new ATOM 0 HD22 LEU A 29 1.976 11.812 -22.166 1.00 25.14 H new ATOM 0 HD23 LEU A 29 2.520 10.122 -22.284 1.00 25.14 H new ATOM 417 N TRP A 30 6.040 10.188 -18.662 1.00 23.42 N ATOM 418 CA TRP A 30 7.486 10.309 -18.490 1.00 41.14 C ATOM 419 C TRP A 30 8.190 9.960 -19.802 1.00 34.24 C ATOM 420 O TRP A 30 7.590 9.327 -20.675 1.00 3.43 O ATOM 421 CB TRP A 30 7.970 9.377 -17.359 1.00 13.11 C ATOM 422 CG TRP A 30 8.231 7.959 -17.801 1.00 12.31 C ATOM 423 CD1 TRP A 30 9.452 7.391 -18.043 1.00 71.00 C ATOM 424 CD2 TRP A 30 7.256 6.937 -18.065 1.00 3.12 C ATOM 425 NE1 TRP A 30 9.296 6.088 -18.444 1.00 33.35 N ATOM 426 CE2 TRP A 30 7.961 5.785 -18.466 1.00 25.44 C ATOM 427 CE3 TRP A 30 5.858 6.884 -18.002 1.00 53.21 C ATOM 428 CZ2 TRP A 30 7.316 4.598 -18.804 1.00 51.20 C ATOM 429 CZ3 TRP A 30 5.223 5.702 -18.338 1.00 55.34 C ATOM 430 CH2 TRP A 30 5.951 4.575 -18.734 1.00 73.31 C ATOM 0 H TRP A 30 5.748 9.363 -19.186 1.00 23.42 H new ATOM 0 HA TRP A 30 7.728 11.336 -18.217 1.00 41.14 H new ATOM 0 HB2 TRP A 30 8.885 9.787 -16.931 1.00 13.11 H new ATOM 0 HB3 TRP A 30 7.223 9.367 -16.565 1.00 13.11 H new ATOM 0 HD1 TRP A 30 10.401 7.895 -17.934 1.00 71.00 H new ATOM 0 HE1 TRP A 30 10.053 5.448 -18.687 1.00 33.35 H new ATOM 0 HE3 TRP A 30 5.287 7.749 -17.697 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 7.875 3.726 -19.111 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 4.145 5.648 -18.294 1.00 55.34 H new ATOM 0 HH2 TRP A 30 5.424 3.668 -18.990 1.00 73.31 H new ATOM 441 N PRO A 31 9.454 10.389 -19.979 1.00 52.54 N ATOM 442 CA PRO A 31 10.261 9.976 -21.130 1.00 35.33 C ATOM 443 C PRO A 31 10.430 8.453 -21.165 1.00 43.41 C ATOM 444 O PRO A 31 11.273 7.894 -20.464 1.00 35.31 O ATOM 445 CB PRO A 31 11.611 10.686 -20.912 1.00 30.22 C ATOM 446 CG PRO A 31 11.303 11.811 -19.978 1.00 33.12 C ATOM 447 CD PRO A 31 10.186 11.319 -19.096 1.00 24.30 C ATOM 0 HA PRO A 31 9.802 10.240 -22.083 1.00 35.33 H new ATOM 0 HB2 PRO A 31 12.350 10.008 -20.485 1.00 30.22 H new ATOM 0 HB3 PRO A 31 12.021 11.054 -21.853 1.00 30.22 H new ATOM 0 HG2 PRO A 31 12.179 12.079 -19.387 1.00 33.12 H new ATOM 0 HG3 PRO A 31 11.003 12.704 -20.527 1.00 33.12 H new ATOM 0 HD2 PRO A 31 10.565 10.817 -18.206 1.00 24.30 H new ATOM 0 HD3 PRO A 31 9.551 12.136 -18.755 1.00 24.30 H new ATOM 455 N ALA A 32 9.601 7.792 -21.970 1.00 64.13 N ATOM 456 CA ALA A 32 9.564 6.329 -22.040 1.00 5.22 C ATOM 457 C ALA A 32 10.945 5.724 -22.306 1.00 54.03 C ATOM 458 O ALA A 32 11.204 4.573 -21.961 1.00 51.42 O ATOM 459 CB ALA A 32 8.578 5.889 -23.114 1.00 31.45 C ATOM 0 H ALA A 32 8.936 8.252 -22.592 1.00 64.13 H new ATOM 0 HA ALA A 32 9.237 5.961 -21.068 1.00 5.22 H new ATOM 0 HB1 ALA A 32 8.554 4.800 -23.162 1.00 31.45 H new ATOM 0 HB2 ALA A 32 7.584 6.263 -22.870 1.00 31.45 H new ATOM 0 HB3 ALA A 32 8.889 6.288 -24.079 1.00 31.45 H new ATOM 465 N PHE A 33 11.826 6.513 -22.912 1.00 65.24 N ATOM 466 CA PHE A 33 13.173 6.057 -23.248 1.00 41.30 C ATOM 467 C PHE A 33 14.164 6.400 -22.132 1.00 64.43 C ATOM 468 O PHE A 33 15.354 6.613 -22.390 1.00 54.03 O ATOM 469 CB PHE A 33 13.624 6.691 -24.569 1.00 70.23 C ATOM 470 CG PHE A 33 12.743 6.336 -25.742 1.00 14.54 C ATOM 471 CD1 PHE A 33 12.902 5.128 -26.409 1.00 34.35 C ATOM 472 CD2 PHE A 33 11.755 7.209 -26.178 1.00 21.21 C ATOM 473 CE1 PHE A 33 12.094 4.802 -27.485 1.00 3.51 C ATOM 474 CE2 PHE A 33 10.947 6.887 -27.253 1.00 25.54 C ATOM 475 CZ PHE A 33 11.117 5.684 -27.906 1.00 72.43 C ATOM 0 H PHE A 33 11.631 7.477 -23.182 1.00 65.24 H new ATOM 0 HA PHE A 33 13.151 4.973 -23.359 1.00 41.30 H new ATOM 0 HB2 PHE A 33 13.643 7.775 -24.454 1.00 70.23 H new ATOM 0 HB3 PHE A 33 14.645 6.376 -24.784 1.00 70.23 H new ATOM 0 HD1 PHE A 33 13.664 4.435 -26.085 1.00 34.35 H new ATOM 0 HD2 PHE A 33 11.616 8.152 -25.671 1.00 21.21 H new ATOM 0 HE1 PHE A 33 12.227 3.859 -27.995 1.00 3.51 H new ATOM 0 HE2 PHE A 33 10.184 7.577 -27.581 1.00 25.54 H new ATOM 0 HZ PHE A 33 10.487 5.431 -28.746 1.00 72.43 H new ATOM 485 N ALA A 34 13.669 6.445 -20.897 1.00 11.31 N ATOM 486 CA ALA A 34 14.501 6.731 -19.730 1.00 4.15 C ATOM 487 C ALA A 34 14.009 5.944 -18.514 1.00 15.35 C ATOM 488 O ALA A 34 12.855 5.507 -18.470 1.00 1.33 O ATOM 489 CB ALA A 34 14.510 8.226 -19.431 1.00 42.14 C ATOM 0 H ALA A 34 12.686 6.285 -20.677 1.00 11.31 H new ATOM 0 HA ALA A 34 15.522 6.419 -19.952 1.00 4.15 H new ATOM 0 HB1 ALA A 34 15.135 8.419 -18.559 1.00 42.14 H new ATOM 0 HB2 ALA A 34 14.909 8.766 -20.290 1.00 42.14 H new ATOM 0 HB3 ALA A 34 13.493 8.563 -19.230 1.00 42.14 H new ATOM 495 N ASP A 35 14.892 5.763 -17.535 1.00 65.10 N ATOM 496 CA ASP A 35 14.566 5.021 -16.315 1.00 21.44 C ATOM 497 C ASP A 35 14.022 5.965 -15.248 1.00 35.34 C ATOM 498 O ASP A 35 14.622 7.001 -14.957 1.00 10.32 O ATOM 499 CB ASP A 35 15.806 4.280 -15.785 1.00 10.33 C ATOM 500 CG ASP A 35 16.252 3.154 -16.704 1.00 71.31 C ATOM 501 OD1 ASP A 35 17.012 3.422 -17.663 1.00 74.13 O ATOM 502 OD2 ASP A 35 15.833 1.997 -16.480 1.00 62.15 O ATOM 0 H ASP A 35 15.846 6.122 -17.562 1.00 65.10 H new ATOM 0 HA ASP A 35 13.799 4.285 -16.556 1.00 21.44 H new ATOM 0 HB2 ASP A 35 16.624 4.990 -15.663 1.00 10.33 H new ATOM 0 HB3 ASP A 35 15.587 3.873 -14.798 1.00 10.33 H new ATOM 507 N VAL A 36 12.883 5.603 -14.668 1.00 51.02 N ATOM 508 CA VAL A 36 12.220 6.448 -13.679 1.00 14.20 C ATOM 509 C VAL A 36 12.669 6.095 -12.251 1.00 74.22 C ATOM 510 O VAL A 36 12.700 4.918 -11.876 1.00 4.35 O ATOM 511 CB VAL A 36 10.675 6.338 -13.808 1.00 52.15 C ATOM 512 CG1 VAL A 36 10.203 4.887 -13.678 1.00 54.14 C ATOM 513 CG2 VAL A 36 9.984 7.230 -12.779 1.00 3.12 C ATOM 0 H VAL A 36 12.398 4.728 -14.866 1.00 51.02 H new ATOM 0 HA VAL A 36 12.511 7.480 -13.876 1.00 14.20 H new ATOM 0 HB VAL A 36 10.399 6.684 -14.804 1.00 52.15 H new ATOM 0 HG11 VAL A 36 9.118 4.847 -13.773 1.00 54.14 H new ATOM 0 HG12 VAL A 36 10.658 4.284 -14.464 1.00 54.14 H new ATOM 0 HG13 VAL A 36 10.496 4.495 -12.704 1.00 54.14 H new ATOM 0 HG21 VAL A 36 8.903 7.139 -12.886 1.00 3.12 H new ATOM 0 HG22 VAL A 36 10.277 6.922 -11.775 1.00 3.12 H new ATOM 0 HG23 VAL A 36 10.278 8.267 -12.940 1.00 3.12 H new ATOM 523 N PRO A 37 13.046 7.111 -11.442 1.00 42.20 N ATOM 524 CA PRO A 37 13.513 6.903 -10.061 1.00 21.34 C ATOM 525 C PRO A 37 12.398 6.435 -9.113 1.00 1.14 C ATOM 526 O PRO A 37 11.236 6.302 -9.510 1.00 71.23 O ATOM 527 CB PRO A 37 14.040 8.290 -9.631 1.00 33.33 C ATOM 528 CG PRO A 37 14.108 9.102 -10.884 1.00 74.14 C ATOM 529 CD PRO A 37 13.063 8.538 -11.805 1.00 3.15 C ATOM 0 HA PRO A 37 14.265 6.116 -10.015 1.00 21.34 H new ATOM 0 HB2 PRO A 37 13.376 8.752 -8.900 1.00 33.33 H new ATOM 0 HB3 PRO A 37 15.021 8.208 -9.163 1.00 33.33 H new ATOM 0 HG2 PRO A 37 13.917 10.155 -10.677 1.00 74.14 H new ATOM 0 HG3 PRO A 37 15.099 9.040 -11.335 1.00 74.14 H new ATOM 0 HD2 PRO A 37 12.091 9.007 -11.650 1.00 3.15 H new ATOM 0 HD3 PRO A 37 13.325 8.686 -12.853 1.00 3.15 H new ATOM 537 N ALA A 38 12.775 6.190 -7.861 1.00 5.25 N ATOM 538 CA ALA A 38 11.839 5.765 -6.823 1.00 34.34 C ATOM 539 C ALA A 38 10.916 6.915 -6.422 1.00 32.33 C ATOM 540 O ALA A 38 11.286 8.086 -6.532 1.00 13.31 O ATOM 541 CB ALA A 38 12.602 5.240 -5.613 1.00 11.05 C ATOM 0 H ALA A 38 13.738 6.280 -7.537 1.00 5.25 H new ATOM 0 HA ALA A 38 11.220 4.961 -7.221 1.00 34.34 H new ATOM 0 HB1 ALA A 38 11.895 4.926 -4.845 1.00 11.05 H new ATOM 0 HB2 ALA A 38 13.216 4.390 -5.911 1.00 11.05 H new ATOM 0 HB3 ALA A 38 13.242 6.028 -5.216 1.00 11.05 H new ATOM 547 N GLY A 39 9.715 6.571 -5.965 1.00 34.21 N ATOM 548 CA GLY A 39 8.723 7.574 -5.617 1.00 13.01 C ATOM 549 C GLY A 39 7.733 7.779 -6.739 1.00 60.32 C ATOM 550 O GLY A 39 6.549 8.029 -6.506 1.00 53.32 O ATOM 0 H GLY A 39 9.409 5.607 -5.829 1.00 34.21 H new ATOM 0 HA2 GLY A 39 8.194 7.268 -4.714 1.00 13.01 H new ATOM 0 HA3 GLY A 39 9.220 8.517 -5.391 1.00 13.01 H new ATOM 554 N TRP A 40 8.230 7.678 -7.965 1.00 51.51 N ATOM 555 CA TRP A 40 7.394 7.734 -9.149 1.00 73.43 C ATOM 556 C TRP A 40 7.167 6.313 -9.658 1.00 13.52 C ATOM 557 O TRP A 40 8.049 5.725 -10.286 1.00 74.51 O ATOM 558 CB TRP A 40 8.062 8.579 -10.241 1.00 45.14 C ATOM 559 CG TRP A 40 8.460 9.961 -9.803 1.00 44.13 C ATOM 560 CD1 TRP A 40 9.566 10.305 -9.078 1.00 34.43 C ATOM 561 CD2 TRP A 40 7.768 11.185 -10.078 1.00 12.14 C ATOM 562 NE1 TRP A 40 9.594 11.660 -8.877 1.00 74.20 N ATOM 563 CE2 TRP A 40 8.505 12.223 -9.482 1.00 71.13 C ATOM 564 CE3 TRP A 40 6.597 11.500 -10.771 1.00 32.41 C ATOM 565 CZ2 TRP A 40 8.108 13.554 -9.556 1.00 14.53 C ATOM 566 CZ3 TRP A 40 6.202 12.822 -10.845 1.00 71.15 C ATOM 567 CH2 TRP A 40 6.957 13.837 -10.240 1.00 62.31 C ATOM 0 H TRP A 40 9.223 7.555 -8.163 1.00 51.51 H new ATOM 0 HA TRP A 40 6.440 8.197 -8.896 1.00 73.43 H new ATOM 0 HB2 TRP A 40 8.949 8.055 -10.597 1.00 45.14 H new ATOM 0 HB3 TRP A 40 7.380 8.662 -11.087 1.00 45.14 H new ATOM 0 HD1 TRP A 40 10.310 9.610 -8.716 1.00 34.43 H new ATOM 0 HE1 TRP A 40 10.312 12.167 -8.359 1.00 74.20 H new ATOM 0 HE3 TRP A 40 6.011 10.724 -11.241 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 8.688 14.337 -9.090 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 5.298 13.078 -11.377 1.00 71.15 H new ATOM 0 HH2 TRP A 40 6.624 14.862 -10.315 1.00 62.31 H new ATOM 578 N ARG A 41 6.005 5.752 -9.355 1.00 24.31 N ATOM 579 CA ARG A 41 5.690 4.381 -9.737 1.00 20.05 C ATOM 580 C ARG A 41 4.953 4.352 -11.073 1.00 55.23 C ATOM 581 O ARG A 41 3.939 5.028 -11.250 1.00 13.03 O ATOM 582 CB ARG A 41 4.845 3.712 -8.644 1.00 53.34 C ATOM 583 CG ARG A 41 4.503 2.248 -8.919 1.00 52.42 C ATOM 584 CD ARG A 41 5.748 1.368 -8.987 1.00 12.34 C ATOM 585 NE ARG A 41 6.542 1.442 -7.760 1.00 63.22 N ATOM 586 CZ ARG A 41 7.049 0.380 -7.123 1.00 44.45 C ATOM 587 NH1 ARG A 41 6.816 -0.853 -7.568 1.00 42.12 N ATOM 588 NH2 ARG A 41 7.773 0.559 -6.026 1.00 31.14 N ATOM 0 H ARG A 41 5.261 6.227 -8.843 1.00 24.31 H new ATOM 0 HA ARG A 41 6.622 3.827 -9.850 1.00 20.05 H new ATOM 0 HB2 ARG A 41 5.381 3.776 -7.697 1.00 53.34 H new ATOM 0 HB3 ARG A 41 3.918 4.273 -8.524 1.00 53.34 H new ATOM 0 HG2 ARG A 41 3.841 1.878 -8.136 1.00 52.42 H new ATOM 0 HG3 ARG A 41 3.957 2.175 -9.859 1.00 52.42 H new ATOM 0 HD2 ARG A 41 5.451 0.334 -9.165 1.00 12.34 H new ATOM 0 HD3 ARG A 41 6.362 1.674 -9.834 1.00 12.34 H new ATOM 0 HE ARG A 41 6.721 2.365 -7.364 1.00 63.22 H new ATOM 0 HH11 ARG A 41 6.246 -0.995 -8.402 1.00 42.12 H new ATOM 0 HH12 ARG A 41 7.207 -1.656 -7.075 1.00 42.12 H new ATOM 0 HH21 ARG A 41 7.940 1.501 -5.673 1.00 31.14 H new ATOM 0 HH22 ARG A 41 8.163 -0.246 -5.535 1.00 31.14 H new ATOM 602 N VAL A 42 5.467 3.571 -12.014 1.00 41.41 N ATOM 603 CA VAL A 42 4.835 3.423 -13.319 1.00 54.33 C ATOM 604 C VAL A 42 3.729 2.370 -13.249 1.00 41.04 C ATOM 605 O VAL A 42 3.945 1.263 -12.751 1.00 60.22 O ATOM 606 CB VAL A 42 5.873 3.048 -14.411 1.00 3.04 C ATOM 607 CG1 VAL A 42 6.639 1.784 -14.036 1.00 41.04 C ATOM 608 CG2 VAL A 42 5.202 2.896 -15.774 1.00 13.44 C ATOM 0 H VAL A 42 6.323 3.028 -11.897 1.00 41.41 H new ATOM 0 HA VAL A 42 4.397 4.382 -13.594 1.00 54.33 H new ATOM 0 HB VAL A 42 6.592 3.864 -14.478 1.00 3.04 H new ATOM 0 HG11 VAL A 42 7.358 1.548 -14.821 1.00 41.04 H new ATOM 0 HG12 VAL A 42 7.167 1.944 -13.096 1.00 41.04 H new ATOM 0 HG13 VAL A 42 5.940 0.955 -13.923 1.00 41.04 H new ATOM 0 HG21 VAL A 42 5.951 2.633 -16.521 1.00 13.44 H new ATOM 0 HG22 VAL A 42 4.449 2.110 -15.723 1.00 13.44 H new ATOM 0 HG23 VAL A 42 4.726 3.836 -16.052 1.00 13.44 H new ATOM 618 N VAL A 43 2.536 2.730 -13.718 1.00 12.04 N ATOM 619 CA VAL A 43 1.395 1.815 -13.686 1.00 4.12 C ATOM 620 C VAL A 43 1.348 0.987 -14.964 1.00 0.32 C ATOM 621 O VAL A 43 1.143 -0.228 -14.924 1.00 14.03 O ATOM 622 CB VAL A 43 0.060 2.580 -13.496 1.00 51.33 C ATOM 623 CG1 VAL A 43 -1.136 1.625 -13.510 1.00 51.05 C ATOM 624 CG2 VAL A 43 0.103 3.388 -12.201 1.00 73.33 C ATOM 0 H VAL A 43 2.334 3.644 -14.123 1.00 12.04 H new ATOM 0 HA VAL A 43 1.525 1.150 -12.832 1.00 4.12 H new ATOM 0 HB VAL A 43 -0.066 3.267 -14.333 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -2.057 2.193 -13.374 1.00 51.05 H new ATOM 0 HG12 VAL A 43 -1.171 1.100 -14.464 1.00 51.05 H new ATOM 0 HG13 VAL A 43 -1.033 0.902 -12.701 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -0.838 3.923 -12.074 1.00 73.33 H new ATOM 0 HG22 VAL A 43 0.254 2.715 -11.357 1.00 73.33 H new ATOM 0 HG23 VAL A 43 0.924 4.104 -12.246 1.00 73.33 H new ATOM 634 N HIS A 44 1.573 1.643 -16.098 1.00 64.55 N ATOM 635 CA HIS A 44 1.665 0.952 -17.380 1.00 44.42 C ATOM 636 C HIS A 44 2.795 1.561 -18.196 1.00 73.35 C ATOM 637 O HIS A 44 2.903 2.798 -18.290 1.00 2.12 O ATOM 638 CB HIS A 44 0.341 1.023 -18.156 1.00 33.41 C ATOM 639 CG HIS A 44 0.301 0.133 -19.369 1.00 64.22 C ATOM 640 ND1 HIS A 44 -0.303 -1.107 -19.374 1.00 63.31 N ATOM 641 CD2 HIS A 44 0.789 0.311 -20.621 1.00 24.33 C ATOM 642 CE1 HIS A 44 -0.186 -1.647 -20.574 1.00 61.35 C ATOM 643 NE2 HIS A 44 0.474 -0.807 -21.349 1.00 12.24 N ATOM 0 H HIS A 44 1.695 2.654 -16.155 1.00 64.55 H new ATOM 0 HA HIS A 44 1.873 -0.101 -17.193 1.00 44.42 H new ATOM 0 HB2 HIS A 44 -0.476 0.749 -17.488 1.00 33.41 H new ATOM 0 HB3 HIS A 44 0.167 2.053 -18.467 1.00 33.41 H new ATOM 0 HD2 HIS A 44 1.328 1.176 -20.980 1.00 24.33 H new ATOM 0 HE1 HIS A 44 -0.566 -2.613 -20.871 1.00 61.35 H new ATOM 0 HE2 HIS A 44 0.711 -0.964 -22.329 1.00 12.24 H new ATOM 652 N GLY A 45 3.632 0.687 -18.760 1.00 42.11 N ATOM 653 CA GLY A 45 4.811 1.111 -19.496 1.00 12.53 C ATOM 654 C GLY A 45 4.496 1.563 -20.907 1.00 61.03 C ATOM 655 O GLY A 45 3.330 1.601 -21.301 1.00 13.13 O ATOM 0 H GLY A 45 3.508 -0.324 -18.717 1.00 42.11 H new ATOM 0 HA2 GLY A 45 5.295 1.927 -18.958 1.00 12.53 H new ATOM 0 HA3 GLY A 45 5.524 0.288 -19.535 1.00 12.53 H new ATOM 659 N GLU A 46 5.544 1.892 -21.663 1.00 70.20 N ATOM 660 CA GLU A 46 5.409 2.465 -23.008 1.00 12.32 C ATOM 661 C GLU A 46 4.385 1.712 -23.874 1.00 41.42 C ATOM 662 O GLU A 46 4.255 0.492 -23.783 1.00 12.04 O ATOM 663 CB GLU A 46 6.788 2.548 -23.693 1.00 10.22 C ATOM 664 CG GLU A 46 7.753 1.397 -23.373 1.00 43.31 C ATOM 665 CD GLU A 46 7.271 0.030 -23.840 1.00 74.34 C ATOM 666 OE1 GLU A 46 7.406 -0.272 -25.045 1.00 62.12 O ATOM 667 OE2 GLU A 46 6.782 -0.755 -23.001 1.00 5.12 O ATOM 0 H GLU A 46 6.511 1.770 -21.363 1.00 70.20 H new ATOM 0 HA GLU A 46 5.017 3.476 -22.896 1.00 12.32 H new ATOM 0 HB2 GLU A 46 6.637 2.584 -24.772 1.00 10.22 H new ATOM 0 HB3 GLU A 46 7.261 3.487 -23.406 1.00 10.22 H new ATOM 0 HG2 GLU A 46 8.717 1.607 -23.835 1.00 43.31 H new ATOM 0 HG3 GLU A 46 7.916 1.364 -22.296 1.00 43.31 H new ATOM 674 N ALA A 47 3.657 2.458 -24.716 1.00 23.10 N ATOM 675 CA ALA A 47 2.518 1.902 -25.451 1.00 63.51 C ATOM 676 C ALA A 47 2.283 2.615 -26.786 1.00 73.41 C ATOM 677 O ALA A 47 3.020 3.533 -27.155 1.00 62.32 O ATOM 678 CB ALA A 47 1.264 1.970 -24.590 1.00 61.02 C ATOM 0 H ALA A 47 3.837 3.444 -24.903 1.00 23.10 H new ATOM 0 HA ALA A 47 2.751 0.862 -25.679 1.00 63.51 H new ATOM 0 HB1 ALA A 47 0.421 1.555 -25.142 1.00 61.02 H new ATOM 0 HB2 ALA A 47 1.418 1.395 -23.677 1.00 61.02 H new ATOM 0 HB3 ALA A 47 1.054 3.009 -24.334 1.00 61.02 H new ATOM 684 N ASP A 48 1.233 2.185 -27.491 1.00 43.44 N ATOM 685 CA ASP A 48 0.959 2.626 -28.863 1.00 51.31 C ATOM 686 C ASP A 48 -0.055 3.775 -28.930 1.00 41.22 C ATOM 687 O ASP A 48 -0.709 4.131 -27.938 1.00 41.42 O ATOM 688 CB ASP A 48 0.410 1.449 -29.685 1.00 34.15 C ATOM 689 CG ASP A 48 1.396 0.302 -29.831 1.00 34.52 C ATOM 690 OD1 ASP A 48 1.613 -0.431 -28.841 1.00 44.10 O ATOM 691 OD2 ASP A 48 1.947 0.118 -30.935 1.00 61.52 O ATOM 0 H ASP A 48 0.549 1.522 -27.128 1.00 43.44 H new ATOM 0 HA ASP A 48 1.904 2.987 -29.269 1.00 51.31 H new ATOM 0 HB2 ASP A 48 -0.499 1.078 -29.212 1.00 34.15 H new ATOM 0 HB3 ASP A 48 0.131 1.807 -30.676 1.00 34.15 H new ATOM 696 N ARG A 49 -0.199 4.327 -30.137 1.00 53.53 N ATOM 697 CA ARG A 49 -1.210 5.341 -30.426 1.00 35.31 C ATOM 698 C ARG A 49 -2.605 4.812 -30.085 1.00 63.41 C ATOM 699 O ARG A 49 -3.394 5.494 -29.443 1.00 64.05 O ATOM 700 CB ARG A 49 -1.125 5.748 -31.908 1.00 64.50 C ATOM 701 CG ARG A 49 -2.221 6.707 -32.388 1.00 25.32 C ATOM 702 CD ARG A 49 -2.328 7.963 -31.527 1.00 61.13 C ATOM 703 NE ARG A 49 -1.039 8.633 -31.335 1.00 44.12 N ATOM 704 CZ ARG A 49 -0.899 9.940 -31.108 1.00 64.24 C ATOM 705 NH1 ARG A 49 -1.947 10.750 -31.166 1.00 24.55 N ATOM 706 NH2 ARG A 49 0.297 10.439 -30.842 1.00 74.33 N ATOM 0 H ARG A 49 0.382 4.083 -30.939 1.00 53.53 H new ATOM 0 HA ARG A 49 -1.024 6.221 -29.811 1.00 35.31 H new ATOM 0 HB2 ARG A 49 -0.155 6.213 -32.085 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -1.162 4.846 -32.518 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -2.019 6.995 -33.419 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -3.179 6.187 -32.385 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -3.027 8.658 -31.992 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -2.742 7.697 -30.554 1.00 61.13 H new ATOM 0 HE ARG A 49 -0.194 8.063 -31.378 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -2.870 10.375 -31.386 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -1.830 11.748 -30.991 1.00 24.55 H new ATOM 0 HH21 ARG A 49 1.111 9.825 -30.811 1.00 74.33 H new ATOM 0 HH22 ARG A 49 0.406 11.438 -30.668 1.00 74.33 H new ATOM 720 N ALA A 50 -2.895 3.584 -30.501 1.00 72.03 N ATOM 721 CA ALA A 50 -4.165 2.946 -30.155 1.00 51.03 C ATOM 722 C ALA A 50 -4.331 2.895 -28.633 1.00 12.03 C ATOM 723 O ALA A 50 -5.430 3.051 -28.101 1.00 12.24 O ATOM 724 CB ALA A 50 -4.236 1.546 -30.752 1.00 12.12 C ATOM 0 H ALA A 50 -2.275 3.012 -31.074 1.00 72.03 H new ATOM 0 HA ALA A 50 -4.981 3.536 -30.573 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -5.187 1.085 -30.486 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -4.155 1.609 -31.837 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -3.417 0.942 -30.361 1.00 12.12 H new ATOM 730 N ALA A 51 -3.207 2.723 -27.945 1.00 52.32 N ATOM 731 CA ALA A 51 -3.180 2.593 -26.491 1.00 4.44 C ATOM 732 C ALA A 51 -3.463 3.931 -25.799 1.00 42.22 C ATOM 733 O ALA A 51 -4.029 3.969 -24.685 1.00 11.11 O ATOM 734 CB ALA A 51 -1.834 2.041 -26.063 1.00 13.05 C ATOM 0 H ALA A 51 -2.286 2.670 -28.381 1.00 52.32 H new ATOM 0 HA ALA A 51 -3.969 1.904 -26.189 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -1.810 1.942 -24.978 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -1.680 1.063 -26.520 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -1.044 2.720 -26.383 1.00 13.05 H new ATOM 740 N CYS A 52 -3.026 5.028 -26.428 1.00 32.44 N ATOM 741 CA CYS A 52 -3.379 6.367 -25.940 1.00 51.42 C ATOM 742 C CYS A 52 -4.852 6.659 -26.208 1.00 23.32 C ATOM 743 O CYS A 52 -5.541 7.248 -25.371 1.00 3.22 O ATOM 744 CB CYS A 52 -2.492 7.458 -26.561 1.00 61.32 C ATOM 745 SG CYS A 52 -2.742 7.739 -28.326 1.00 33.32 S ATOM 0 H CYS A 52 -2.438 5.018 -27.261 1.00 32.44 H new ATOM 0 HA CYS A 52 -3.204 6.380 -24.864 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -2.670 8.394 -26.032 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -1.448 7.192 -26.396 1.00 61.32 H new ATOM 0 HG CYS A 52 -3.110 6.629 -28.894 1.00 33.32 H new ATOM 751 N LEU A 53 -5.331 6.221 -27.369 1.00 43.35 N ATOM 752 CA LEU A 53 -6.737 6.376 -27.736 1.00 74.32 C ATOM 753 C LEU A 53 -7.634 5.659 -26.728 1.00 2.01 C ATOM 754 O LEU A 53 -8.734 6.123 -26.414 1.00 41.12 O ATOM 755 CB LEU A 53 -6.991 5.835 -29.151 1.00 44.01 C ATOM 756 CG LEU A 53 -6.236 6.559 -30.280 1.00 62.22 C ATOM 757 CD1 LEU A 53 -6.556 5.933 -31.635 1.00 70.12 C ATOM 758 CD2 LEU A 53 -6.565 8.050 -30.281 1.00 15.11 C ATOM 0 H LEU A 53 -4.763 5.753 -28.076 1.00 43.35 H new ATOM 0 HA LEU A 53 -6.977 7.439 -27.724 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -6.718 4.780 -29.173 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -8.060 5.892 -29.357 1.00 44.01 H new ATOM 0 HG LEU A 53 -5.167 6.447 -30.099 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -6.011 6.461 -32.418 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -6.259 4.884 -31.631 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -7.627 6.006 -31.826 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -6.021 8.542 -31.087 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -7.636 8.186 -30.431 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -6.274 8.488 -29.326 1.00 15.11 H new ATOM 770 N GLU A 54 -7.165 4.525 -26.227 1.00 54.41 N ATOM 771 CA GLU A 54 -7.893 3.783 -25.208 1.00 14.33 C ATOM 772 C GLU A 54 -7.729 4.444 -23.840 1.00 52.22 C ATOM 773 O GLU A 54 -8.681 4.516 -23.066 1.00 22.30 O ATOM 774 CB GLU A 54 -7.429 2.326 -25.172 1.00 0.25 C ATOM 775 CG GLU A 54 -7.693 1.575 -26.472 1.00 41.53 C ATOM 776 CD GLU A 54 -7.326 0.106 -26.382 1.00 73.12 C ATOM 777 OE1 GLU A 54 -8.133 -0.677 -25.840 1.00 65.32 O ATOM 778 OE2 GLU A 54 -6.233 -0.280 -26.852 1.00 55.44 O ATOM 0 H GLU A 54 -6.283 4.099 -26.510 1.00 54.41 H new ATOM 0 HA GLU A 54 -8.953 3.795 -25.462 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -6.361 2.298 -24.955 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -7.934 1.811 -24.355 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -8.747 1.667 -26.733 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -7.124 2.039 -27.277 1.00 41.53 H new ATOM 785 N TYR A 55 -6.521 4.937 -23.550 1.00 63.34 N ATOM 786 CA TYR A 55 -6.251 5.630 -22.283 1.00 53.30 C ATOM 787 C TYR A 55 -7.212 6.811 -22.065 1.00 12.43 C ATOM 788 O TYR A 55 -7.789 6.953 -20.983 1.00 25.40 O ATOM 789 CB TYR A 55 -4.787 6.109 -22.227 1.00 54.33 C ATOM 790 CG TYR A 55 -4.498 7.148 -21.155 1.00 33.53 C ATOM 791 CD1 TYR A 55 -4.519 6.812 -19.805 1.00 42.04 C ATOM 792 CD2 TYR A 55 -4.192 8.464 -21.497 1.00 54.33 C ATOM 793 CE1 TYR A 55 -4.247 7.753 -18.832 1.00 5.14 C ATOM 794 CE2 TYR A 55 -3.919 9.410 -20.527 1.00 14.43 C ATOM 795 CZ TYR A 55 -3.948 9.048 -19.198 1.00 71.24 C ATOM 796 OH TYR A 55 -3.668 9.985 -18.229 1.00 1.32 O ATOM 0 H TYR A 55 -5.716 4.870 -24.172 1.00 63.34 H new ATOM 0 HA TYR A 55 -6.417 4.915 -21.477 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -4.143 5.246 -22.060 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -4.518 6.524 -23.198 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -4.752 5.799 -19.513 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -4.168 8.750 -22.538 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -4.268 7.476 -17.788 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -3.685 10.426 -20.809 1.00 14.43 H new ATOM 0 HH TYR A 55 -3.477 10.847 -18.653 1.00 1.32 H new ATOM 806 N ILE A 56 -7.377 7.655 -23.085 1.00 72.14 N ATOM 807 CA ILE A 56 -8.262 8.820 -22.976 1.00 54.34 C ATOM 808 C ILE A 56 -9.711 8.392 -22.746 1.00 35.30 C ATOM 809 O ILE A 56 -10.405 8.943 -21.883 1.00 14.25 O ATOM 810 CB ILE A 56 -8.178 9.743 -24.226 1.00 50.34 C ATOM 811 CG1 ILE A 56 -9.244 10.852 -24.156 1.00 13.53 C ATOM 812 CG2 ILE A 56 -8.326 8.942 -25.516 1.00 54.41 C ATOM 813 CD1 ILE A 56 -9.181 11.838 -25.307 1.00 32.34 C ATOM 0 H ILE A 56 -6.915 7.557 -23.989 1.00 72.14 H new ATOM 0 HA ILE A 56 -7.917 9.390 -22.114 1.00 54.34 H new ATOM 0 HB ILE A 56 -7.192 10.208 -24.230 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -10.232 10.392 -24.138 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -9.128 11.395 -23.218 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -8.263 9.615 -26.371 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -7.529 8.201 -25.578 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -9.292 8.437 -25.522 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -9.963 12.588 -25.187 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -8.207 12.327 -25.314 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -9.328 11.308 -26.248 1.00 32.34 H new ATOM 825 N GLU A 57 -10.155 7.405 -23.515 1.00 31.32 N ATOM 826 CA GLU A 57 -11.512 6.880 -23.399 1.00 13.01 C ATOM 827 C GLU A 57 -11.741 6.307 -22.004 1.00 51.21 C ATOM 828 O GLU A 57 -12.735 6.618 -21.345 1.00 71.31 O ATOM 829 CB GLU A 57 -11.744 5.804 -24.470 1.00 52.35 C ATOM 830 CG GLU A 57 -13.100 5.105 -24.384 1.00 14.33 C ATOM 831 CD GLU A 57 -14.271 6.059 -24.569 1.00 72.01 C ATOM 832 OE1 GLU A 57 -14.594 6.397 -25.726 1.00 53.13 O ATOM 833 OE2 GLU A 57 -14.880 6.473 -23.560 1.00 43.21 O ATOM 0 H GLU A 57 -9.591 6.948 -24.231 1.00 31.32 H new ATOM 0 HA GLU A 57 -12.223 7.691 -23.555 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -11.648 6.263 -25.454 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.957 5.054 -24.390 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -13.150 4.325 -25.144 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -13.189 4.613 -23.416 1.00 14.33 H new ATOM 840 N GLU A 58 -10.797 5.492 -21.552 1.00 12.22 N ATOM 841 CA GLU A 58 -10.886 4.851 -20.246 1.00 60.15 C ATOM 842 C GLU A 58 -10.993 5.906 -19.145 1.00 33.10 C ATOM 843 O GLU A 58 -11.699 5.714 -18.153 1.00 31.32 O ATOM 844 CB GLU A 58 -9.658 3.956 -20.012 1.00 74.11 C ATOM 845 CG GLU A 58 -9.836 2.937 -18.890 1.00 63.14 C ATOM 846 CD GLU A 58 -10.931 1.925 -19.198 1.00 0.13 C ATOM 847 OE1 GLU A 58 -10.679 0.992 -19.992 1.00 52.44 O ATOM 848 OE2 GLU A 58 -12.051 2.062 -18.665 1.00 74.42 O ATOM 0 H GLU A 58 -9.954 5.258 -22.076 1.00 12.22 H new ATOM 0 HA GLU A 58 -11.781 4.230 -20.219 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -9.426 3.426 -20.936 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -8.800 4.587 -19.782 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -8.895 2.412 -18.726 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -10.076 3.458 -17.963 1.00 63.14 H new ATOM 855 N HIS A 59 -10.312 7.034 -19.359 1.00 11.51 N ATOM 856 CA HIS A 59 -10.280 8.133 -18.394 1.00 45.14 C ATOM 857 C HIS A 59 -9.644 7.669 -17.087 1.00 52.43 C ATOM 858 O HIS A 59 -10.318 7.118 -16.215 1.00 13.30 O ATOM 859 CB HIS A 59 -11.689 8.694 -18.139 1.00 40.10 C ATOM 860 CG HIS A 59 -11.718 9.839 -17.167 1.00 63.15 C ATOM 861 ND1 HIS A 59 -11.905 9.675 -15.809 1.00 32.20 N ATOM 862 CD2 HIS A 59 -11.583 11.171 -17.366 1.00 71.52 C ATOM 863 CE1 HIS A 59 -11.884 10.856 -15.216 1.00 40.20 C ATOM 864 NE2 HIS A 59 -11.689 11.777 -16.139 1.00 25.42 N ATOM 0 H HIS A 59 -9.769 7.210 -20.204 1.00 11.51 H new ATOM 0 HA HIS A 59 -9.674 8.935 -18.815 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -12.116 9.023 -19.086 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -12.326 7.894 -17.763 1.00 40.10 H new ATOM 0 HD2 HIS A 59 -11.422 11.665 -18.313 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -12.006 11.036 -14.158 1.00 40.20 H new ATOM 0 HE2 HIS A 59 -11.627 12.781 -15.968 1.00 25.42 H new