USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 325 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 Set 1.1: A 471 LYS NZ :NH3+ -157:sc= 1.45 (180deg=0.315) USER MOD Set 1.2: A 472 TYR OH : rot 150:sc= 0.564 USER MOD Set 2.1: A 459 HIS : no HE2:sc= -0.333 X(o=-6,f=-6.2) USER MOD Set 2.2: A 467 CYS SG : rot 33:sc= -5.19! USER MOD Set 2.3: A 469 CYS SG : rot 19:sc= -0.5 USER MOD Set 3.1: A 462 ASN : amide:sc= -0.127 K(o=-0.13,f=-6!) USER MOD Set 3.2: A 463 SER OG : rot 180:sc= 0 USER MOD Set 4.1: A 447 HIS : no HE2:sc= 0 K(o=-0.23,f=-1.3) USER MOD Set 4.2: A 449 HIS : no HD1:sc= -0.507 X(o=-0.23,f=0.23) USER MOD Set 4.3: A 455 CYS SG : rot 125:sc= 0.138 USER MOD Set 4.4: A 485 HIS : no HE2:sc= 0.138 X(o=-0.23,f=-0.62) USER MOD Single : A 446 THR OG1 : rot -22:sc= -1.96! USER MOD Single : A 474 ASN :FLIP amide:sc=-0.00353 F(o=-1.1,f=-0.0035) USER MOD Single : A 476 LYS NZ :NH3+ 163:sc= -0.0607 (180deg=-0.355) USER MOD Single : A 477 LYS NZ :NH3+ -164:sc= 0.801 (180deg=0.502) USER MOD Single : A 479 THR OG1 : rot 114:sc= 0.0327 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 446 2.188 -7.977 -5.049 1.00 0.00 N ATOM 22 CA THR A 446 1.956 -7.789 -3.633 1.00 0.00 C ATOM 23 C THR A 446 1.168 -6.494 -3.430 1.00 0.00 C ATOM 24 O THR A 446 0.826 -5.829 -4.412 1.00 0.00 O ATOM 25 CB THR A 446 3.300 -7.739 -2.888 1.00 0.00 C ATOM 26 OG1 THR A 446 4.196 -6.857 -3.569 1.00 0.00 O ATOM 27 CG2 THR A 446 3.926 -9.121 -2.814 1.00 0.00 C ATOM 0 HA THR A 446 1.379 -8.622 -3.232 1.00 0.00 H new ATOM 0 HB THR A 446 3.117 -7.378 -1.876 1.00 0.00 H new ATOM 0 HG1 THR A 446 3.917 -6.765 -4.504 1.00 0.00 H new ATOM 0 HG21 THR A 446 4.876 -9.062 -2.283 1.00 0.00 H new ATOM 0 HG22 THR A 446 3.255 -9.796 -2.283 1.00 0.00 H new ATOM 0 HG23 THR A 446 4.097 -9.497 -3.823 1.00 0.00 H new ATOM 35 N HIS A 447 0.865 -6.117 -2.195 1.00 0.00 N ATOM 36 CA HIS A 447 0.122 -4.885 -1.995 1.00 0.00 C ATOM 37 C HIS A 447 1.071 -3.750 -1.649 1.00 0.00 C ATOM 38 O HIS A 447 2.107 -3.951 -1.002 1.00 0.00 O ATOM 39 CB HIS A 447 -1.009 -5.032 -0.961 1.00 0.00 C ATOM 40 CG HIS A 447 -0.577 -5.188 0.463 1.00 0.00 C ATOM 41 ND1 HIS A 447 -0.356 -6.405 1.064 1.00 0.00 N ATOM 42 CD2 HIS A 447 -0.344 -4.249 1.415 1.00 0.00 C ATOM 43 CE1 HIS A 447 0.006 -6.177 2.330 1.00 0.00 C ATOM 44 NE2 HIS A 447 0.029 -4.892 2.597 1.00 0.00 N ATOM 0 H HIS A 447 1.112 -6.626 -1.346 1.00 0.00 H new ATOM 0 HA HIS A 447 -0.373 -4.642 -2.935 1.00 0.00 H new ATOM 0 HB2 HIS A 447 -1.655 -4.157 -1.031 1.00 0.00 H new ATOM 0 HB3 HIS A 447 -1.614 -5.897 -1.234 1.00 0.00 H new ATOM 0 HD1 HIS A 447 -0.451 -7.319 0.622 1.00 0.00 H new ATOM 0 HD2 HIS A 447 -0.432 -3.181 1.280 1.00 0.00 H new ATOM 0 HE1 HIS A 447 0.249 -6.951 3.043 1.00 0.00 H new ATOM 52 N ARG A 448 0.700 -2.565 -2.097 1.00 0.00 N ATOM 53 CA ARG A 448 1.580 -1.409 -2.082 1.00 0.00 C ATOM 54 C ARG A 448 1.803 -0.851 -0.680 1.00 0.00 C ATOM 55 O ARG A 448 0.897 -0.836 0.155 1.00 0.00 O ATOM 56 CB ARG A 448 0.999 -0.312 -2.973 1.00 0.00 C ATOM 57 CG ARG A 448 0.995 -0.662 -4.448 1.00 0.00 C ATOM 58 CD ARG A 448 0.218 0.367 -5.252 1.00 0.00 C ATOM 59 NE ARG A 448 0.478 0.275 -6.688 1.00 0.00 N ATOM 60 CZ ARG A 448 -0.358 0.726 -7.626 1.00 0.00 C ATOM 61 NH1 ARG A 448 -1.559 1.181 -7.288 1.00 0.00 N ATOM 62 NH2 ARG A 448 0.006 0.692 -8.903 1.00 0.00 N ATOM 0 H ARG A 448 -0.225 -2.375 -2.484 1.00 0.00 H new ATOM 0 HA ARG A 448 2.548 -1.741 -2.457 1.00 0.00 H new ATOM 0 HB2 ARG A 448 -0.022 -0.102 -2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 448 1.573 0.603 -2.828 1.00 0.00 H new ATOM 0 HG2 ARG A 448 2.020 -0.716 -4.815 1.00 0.00 H new ATOM 0 HG3 ARG A 448 0.553 -1.648 -4.590 1.00 0.00 H new ATOM 0 HD2 ARG A 448 -0.849 0.234 -5.071 1.00 0.00 H new ATOM 0 HD3 ARG A 448 0.478 1.366 -4.903 1.00 0.00 H new ATOM 0 HE ARG A 448 1.350 -0.159 -6.991 1.00 0.00 H new ATOM 0 HH11 ARG A 448 -1.845 1.187 -6.309 1.00 0.00 H new ATOM 0 HH12 ARG A 448 -2.195 1.525 -8.007 1.00 0.00 H new ATOM 0 HH21 ARG A 448 0.920 0.323 -9.163 1.00 0.00 H new ATOM 0 HH22 ARG A 448 -0.629 1.035 -9.624 1.00 0.00 H new ATOM 76 N HIS A 449 3.030 -0.417 -0.440 1.00 0.00 N ATOM 77 CA HIS A 449 3.385 0.353 0.740 1.00 0.00 C ATOM 78 C HIS A 449 3.965 1.690 0.314 1.00 0.00 C ATOM 79 O HIS A 449 4.455 1.827 -0.805 1.00 0.00 O ATOM 80 CB HIS A 449 4.433 -0.381 1.579 1.00 0.00 C ATOM 81 CG HIS A 449 3.891 -1.423 2.513 1.00 0.00 C ATOM 82 ND1 HIS A 449 4.514 -1.670 3.689 1.00 0.00 N ATOM 83 CD2 HIS A 449 2.774 -2.189 2.434 1.00 0.00 C ATOM 84 CE1 HIS A 449 3.774 -2.727 4.274 1.00 0.00 C ATOM 85 NE2 HIS A 449 2.707 -3.011 3.555 1.00 0.00 N ATOM 0 H HIS A 449 3.816 -0.592 -1.066 1.00 0.00 H new ATOM 0 HA HIS A 449 2.484 0.494 1.336 1.00 0.00 H new ATOM 0 HB2 HIS A 449 5.146 -0.856 0.905 1.00 0.00 H new ATOM 0 HB3 HIS A 449 4.987 0.354 2.163 1.00 0.00 H new ATOM 0 HD2 HIS A 449 2.053 -2.165 1.630 1.00 0.00 H new ATOM 0 HE1 HIS A 449 4.048 -3.233 5.188 1.00 0.00 H new ATOM 0 HE2 HIS A 449 1.981 -3.693 3.775 1.00 0.00 H new ATOM 93 N ILE A 450 3.924 2.660 1.206 1.00 0.00 N ATOM 94 CA ILE A 450 4.564 3.943 0.963 1.00 0.00 C ATOM 95 C ILE A 450 5.895 3.981 1.697 1.00 0.00 C ATOM 96 O ILE A 450 5.980 3.532 2.840 1.00 0.00 O ATOM 97 CB ILE A 450 3.688 5.131 1.434 1.00 0.00 C ATOM 98 CG1 ILE A 450 2.294 5.043 0.813 1.00 0.00 C ATOM 99 CG2 ILE A 450 4.346 6.464 1.077 1.00 0.00 C ATOM 100 CD1 ILE A 450 1.350 6.134 1.275 1.00 0.00 C ATOM 0 H ILE A 450 3.454 2.586 2.108 1.00 0.00 H new ATOM 0 HA ILE A 450 4.711 4.045 -0.112 1.00 0.00 H new ATOM 0 HB ILE A 450 3.592 5.076 2.518 1.00 0.00 H new ATOM 0 HG12 ILE A 450 2.386 5.090 -0.272 1.00 0.00 H new ATOM 0 HG13 ILE A 450 1.859 4.073 1.054 1.00 0.00 H new ATOM 0 HG21 ILE A 450 3.714 7.284 1.417 1.00 0.00 H new ATOM 0 HG22 ILE A 450 5.320 6.531 1.563 1.00 0.00 H new ATOM 0 HG23 ILE A 450 4.474 6.529 -0.003 1.00 0.00 H new ATOM 0 HD11 ILE A 450 0.381 6.006 0.792 1.00 0.00 H new ATOM 0 HD12 ILE A 450 1.227 6.075 2.356 1.00 0.00 H new ATOM 0 HD13 ILE A 450 1.762 7.108 1.010 1.00 0.00 H new ATOM 112 N ARG A 451 6.932 4.488 1.042 1.00 0.00 N ATOM 113 CA ARG A 451 8.252 4.575 1.661 1.00 0.00 C ATOM 114 C ARG A 451 8.215 5.478 2.889 1.00 0.00 C ATOM 115 O ARG A 451 8.205 6.706 2.775 1.00 0.00 O ATOM 116 CB ARG A 451 9.296 5.084 0.661 1.00 0.00 C ATOM 117 CG ARG A 451 9.517 4.147 -0.516 1.00 0.00 C ATOM 118 CD ARG A 451 10.895 4.337 -1.118 1.00 0.00 C ATOM 119 NE ARG A 451 11.944 3.971 -0.164 1.00 0.00 N ATOM 120 CZ ARG A 451 13.221 3.784 -0.482 1.00 0.00 C ATOM 121 NH1 ARG A 451 13.626 3.918 -1.738 1.00 0.00 N ATOM 122 NH2 ARG A 451 14.095 3.458 0.465 1.00 0.00 N ATOM 0 H ARG A 451 6.887 4.844 0.087 1.00 0.00 H new ATOM 0 HA ARG A 451 8.539 3.571 1.975 1.00 0.00 H new ATOM 0 HB2 ARG A 451 8.983 6.058 0.286 1.00 0.00 H new ATOM 0 HB3 ARG A 451 10.243 5.232 1.180 1.00 0.00 H new ATOM 0 HG2 ARG A 451 9.400 3.114 -0.189 1.00 0.00 H new ATOM 0 HG3 ARG A 451 8.757 4.329 -1.276 1.00 0.00 H new ATOM 0 HD2 ARG A 451 10.989 3.728 -2.017 1.00 0.00 H new ATOM 0 HD3 ARG A 451 11.022 5.376 -1.422 1.00 0.00 H new ATOM 0 HE ARG A 451 11.676 3.851 0.813 1.00 0.00 H new ATOM 0 HH11 ARG A 451 12.956 4.166 -2.466 1.00 0.00 H new ATOM 0 HH12 ARG A 451 14.607 3.773 -1.976 1.00 0.00 H new ATOM 0 HH21 ARG A 451 13.785 3.352 1.431 1.00 0.00 H new ATOM 0 HH22 ARG A 451 15.076 3.313 0.226 1.00 0.00 H new ATOM 136 N GLY A 452 8.174 4.854 4.060 1.00 0.00 N ATOM 137 CA GLY A 452 8.102 5.592 5.303 1.00 0.00 C ATOM 138 C GLY A 452 6.925 5.158 6.150 1.00 0.00 C ATOM 139 O GLY A 452 6.879 5.422 7.348 1.00 0.00 O ATOM 0 H GLY A 452 8.190 3.840 4.169 1.00 0.00 H new ATOM 0 HA2 GLY A 452 9.025 5.449 5.864 1.00 0.00 H new ATOM 0 HA3 GLY A 452 8.021 6.658 5.088 1.00 0.00 H new ATOM 143 N GLU A 453 5.972 4.483 5.521 1.00 0.00 N ATOM 144 CA GLU A 453 4.774 4.032 6.209 1.00 0.00 C ATOM 145 C GLU A 453 4.850 2.555 6.569 1.00 0.00 C ATOM 146 O GLU A 453 5.609 1.793 5.966 1.00 0.00 O ATOM 147 CB GLU A 453 3.534 4.296 5.356 1.00 0.00 C ATOM 148 CG GLU A 453 2.712 5.467 5.853 1.00 0.00 C ATOM 149 CD GLU A 453 2.363 5.333 7.322 1.00 0.00 C ATOM 150 OE1 GLU A 453 1.893 4.246 7.727 1.00 0.00 O ATOM 151 OE2 GLU A 453 2.576 6.299 8.083 1.00 0.00 O ATOM 0 H GLU A 453 6.008 4.236 4.532 1.00 0.00 H new ATOM 0 HA GLU A 453 4.701 4.600 7.136 1.00 0.00 H new ATOM 0 HB2 GLU A 453 3.841 4.485 4.327 1.00 0.00 H new ATOM 0 HB3 GLU A 453 2.911 3.401 5.343 1.00 0.00 H new ATOM 0 HG2 GLU A 453 3.266 6.392 5.695 1.00 0.00 H new ATOM 0 HG3 GLU A 453 1.795 5.541 5.268 1.00 0.00 H new ATOM 158 N ALA A 454 4.039 2.157 7.543 1.00 0.00 N ATOM 159 CA ALA A 454 4.030 0.782 8.022 1.00 0.00 C ATOM 160 C ALA A 454 3.166 -0.091 7.123 1.00 0.00 C ATOM 161 O ALA A 454 3.561 -1.189 6.731 1.00 0.00 O ATOM 162 CB ALA A 454 3.540 0.724 9.463 1.00 0.00 C ATOM 0 H ALA A 454 3.377 2.771 8.017 1.00 0.00 H new ATOM 0 HA ALA A 454 5.050 0.398 7.991 1.00 0.00 H new ATOM 0 HB1 ALA A 454 3.539 -0.311 9.806 1.00 0.00 H new ATOM 0 HB2 ALA A 454 4.201 1.316 10.096 1.00 0.00 H new ATOM 0 HB3 ALA A 454 2.528 1.126 9.520 1.00 0.00 H new ATOM 168 N CYS A 455 1.985 0.410 6.796 1.00 0.00 N ATOM 169 CA CYS A 455 1.077 -0.272 5.889 1.00 0.00 C ATOM 170 C CYS A 455 -0.121 0.617 5.607 1.00 0.00 C ATOM 171 O CYS A 455 -0.810 1.042 6.529 1.00 0.00 O ATOM 172 CB CYS A 455 0.612 -1.611 6.473 1.00 0.00 C ATOM 173 SG CYS A 455 -0.394 -2.611 5.330 1.00 0.00 S ATOM 0 H CYS A 455 1.630 1.298 7.151 1.00 0.00 H new ATOM 0 HA CYS A 455 1.608 -0.478 4.959 1.00 0.00 H new ATOM 0 HB2 CYS A 455 1.487 -2.189 6.771 1.00 0.00 H new ATOM 0 HB3 CYS A 455 0.034 -1.420 7.377 1.00 0.00 H new ATOM 0 HG CYS A 455 0.136 -3.792 5.205 1.00 0.00 H new ATOM 178 N PRO A 456 -0.368 0.925 4.328 1.00 0.00 N ATOM 179 CA PRO A 456 -1.486 1.785 3.924 1.00 0.00 C ATOM 180 C PRO A 456 -2.850 1.204 4.282 1.00 0.00 C ATOM 181 O PRO A 456 -3.786 1.952 4.550 1.00 0.00 O ATOM 182 CB PRO A 456 -1.338 1.879 2.402 1.00 0.00 C ATOM 183 CG PRO A 456 0.080 1.515 2.137 1.00 0.00 C ATOM 184 CD PRO A 456 0.431 0.491 3.174 1.00 0.00 C ATOM 0 HA PRO A 456 -1.448 2.746 4.437 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -2.023 1.199 1.895 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -1.563 2.884 2.044 1.00 0.00 H new ATOM 0 HG2 PRO A 456 0.200 1.112 1.131 1.00 0.00 H new ATOM 0 HG3 PRO A 456 0.730 2.387 2.211 1.00 0.00 H new ATOM 0 HD2 PRO A 456 0.169 -0.518 2.854 1.00 0.00 H new ATOM 0 HD3 PRO A 456 1.498 0.487 3.397 1.00 0.00 H new ATOM 192 N LEU A 457 -2.951 -0.127 4.287 1.00 0.00 N ATOM 193 CA LEU A 457 -4.221 -0.806 4.544 1.00 0.00 C ATOM 194 C LEU A 457 -4.820 -0.371 5.883 1.00 0.00 C ATOM 195 O LEU A 457 -4.091 -0.082 6.833 1.00 0.00 O ATOM 196 CB LEU A 457 -4.033 -2.326 4.507 1.00 0.00 C ATOM 197 CG LEU A 457 -3.532 -2.894 3.172 1.00 0.00 C ATOM 198 CD1 LEU A 457 -3.494 -4.412 3.229 1.00 0.00 C ATOM 199 CD2 LEU A 457 -4.415 -2.423 2.022 1.00 0.00 C ATOM 0 H LEU A 457 -2.167 -0.756 4.116 1.00 0.00 H new ATOM 0 HA LEU A 457 -4.920 -0.522 3.757 1.00 0.00 H new ATOM 0 HB2 LEU A 457 -3.328 -2.607 5.290 1.00 0.00 H new ATOM 0 HB3 LEU A 457 -4.985 -2.799 4.750 1.00 0.00 H new ATOM 0 HG LEU A 457 -2.521 -2.527 2.996 1.00 0.00 H new ATOM 0 HD11 LEU A 457 -3.137 -4.803 2.276 1.00 0.00 H new ATOM 0 HD12 LEU A 457 -2.822 -4.729 4.026 1.00 0.00 H new ATOM 0 HD13 LEU A 457 -4.496 -4.794 3.425 1.00 0.00 H new ATOM 0 HD21 LEU A 457 -4.043 -2.837 1.085 1.00 0.00 H new ATOM 0 HD22 LEU A 457 -5.438 -2.761 2.187 1.00 0.00 H new ATOM 0 HD23 LEU A 457 -4.396 -1.334 1.971 1.00 0.00 H new ATOM 211 N PRO A 458 -6.166 -0.324 5.983 1.00 0.00 N ATOM 212 CA PRO A 458 -7.086 -0.765 4.918 1.00 0.00 C ATOM 213 C PRO A 458 -7.257 0.245 3.784 1.00 0.00 C ATOM 214 O PRO A 458 -8.200 0.154 2.998 1.00 0.00 O ATOM 215 CB PRO A 458 -8.403 -0.936 5.668 1.00 0.00 C ATOM 216 CG PRO A 458 -8.343 0.084 6.749 1.00 0.00 C ATOM 217 CD PRO A 458 -6.900 0.159 7.166 1.00 0.00 C ATOM 0 HA PRO A 458 -6.715 -1.660 4.420 1.00 0.00 H new ATOM 0 HB2 PRO A 458 -9.259 -0.772 5.013 1.00 0.00 H new ATOM 0 HB3 PRO A 458 -8.502 -1.942 6.075 1.00 0.00 H new ATOM 0 HG2 PRO A 458 -8.697 1.051 6.393 1.00 0.00 H new ATOM 0 HG3 PRO A 458 -8.978 -0.199 7.589 1.00 0.00 H new ATOM 0 HD2 PRO A 458 -6.612 1.177 7.427 1.00 0.00 H new ATOM 0 HD3 PRO A 458 -6.703 -0.462 8.040 1.00 0.00 H new ATOM 225 N HIS A 459 -6.352 1.202 3.689 1.00 0.00 N ATOM 226 CA HIS A 459 -6.416 2.183 2.618 1.00 0.00 C ATOM 227 C HIS A 459 -5.656 1.663 1.406 1.00 0.00 C ATOM 228 O HIS A 459 -4.609 1.033 1.541 1.00 0.00 O ATOM 229 CB HIS A 459 -5.841 3.536 3.061 1.00 0.00 C ATOM 230 CG HIS A 459 -6.418 4.045 4.347 1.00 0.00 C ATOM 231 ND1 HIS A 459 -7.463 4.934 4.373 1.00 0.00 N ATOM 232 CD2 HIS A 459 -6.054 3.748 5.618 1.00 0.00 C ATOM 233 CE1 HIS A 459 -7.706 5.152 5.659 1.00 0.00 C ATOM 234 NE2 HIS A 459 -6.882 4.452 6.449 1.00 0.00 N ATOM 0 H HIS A 459 -5.570 1.322 4.333 1.00 0.00 H new ATOM 0 HA HIS A 459 -7.463 2.337 2.357 1.00 0.00 H new ATOM 0 HB2 HIS A 459 -4.760 3.443 3.170 1.00 0.00 H new ATOM 0 HB3 HIS A 459 -6.021 4.271 2.277 1.00 0.00 H new ATOM 0 HD1 HIS A 459 -7.949 5.341 3.574 1.00 0.00 H new ATOM 0 HD2 HIS A 459 -5.260 3.081 5.919 1.00 0.00 H new ATOM 0 HE1 HIS A 459 -8.476 5.815 6.025 1.00 0.00 H new ATOM 242 N ARG A 460 -6.187 1.929 0.232 1.00 0.00 N ATOM 243 CA ARG A 460 -5.602 1.433 -1.002 1.00 0.00 C ATOM 244 C ARG A 460 -4.917 2.585 -1.725 1.00 0.00 C ATOM 245 O ARG A 460 -5.376 3.725 -1.647 1.00 0.00 O ATOM 246 CB ARG A 460 -6.691 0.835 -1.888 1.00 0.00 C ATOM 247 CG ARG A 460 -7.562 -0.194 -1.183 1.00 0.00 C ATOM 248 CD ARG A 460 -6.800 -1.475 -0.880 1.00 0.00 C ATOM 249 NE ARG A 460 -6.403 -2.170 -2.104 1.00 0.00 N ATOM 250 CZ ARG A 460 -5.982 -3.432 -2.149 1.00 0.00 C ATOM 251 NH1 ARG A 460 -5.931 -4.167 -1.046 1.00 0.00 N ATOM 252 NH2 ARG A 460 -5.638 -3.973 -3.312 1.00 0.00 N ATOM 0 H ARG A 460 -7.029 2.490 0.103 1.00 0.00 H new ATOM 0 HA ARG A 460 -4.870 0.658 -0.776 1.00 0.00 H new ATOM 0 HB2 ARG A 460 -7.325 1.639 -2.261 1.00 0.00 H new ATOM 0 HB3 ARG A 460 -6.225 0.369 -2.756 1.00 0.00 H new ATOM 0 HG2 ARG A 460 -7.943 0.229 -0.254 1.00 0.00 H new ATOM 0 HG3 ARG A 460 -8.426 -0.425 -1.806 1.00 0.00 H new ATOM 0 HD2 ARG A 460 -5.914 -1.240 -0.291 1.00 0.00 H new ATOM 0 HD3 ARG A 460 -7.421 -2.133 -0.273 1.00 0.00 H new ATOM 0 HE ARG A 460 -6.452 -1.653 -2.982 1.00 0.00 H new ATOM 0 HH11 ARG A 460 -6.216 -3.766 -0.152 1.00 0.00 H new ATOM 0 HH12 ARG A 460 -5.607 -5.133 -1.091 1.00 0.00 H new ATOM 0 HH21 ARG A 460 -5.697 -3.422 -4.168 1.00 0.00 H new ATOM 0 HH22 ARG A 460 -5.315 -4.940 -3.349 1.00 0.00 H new ATOM 266 N LEU A 461 -3.828 2.293 -2.416 1.00 0.00 N ATOM 267 CA LEU A 461 -3.050 3.330 -3.084 1.00 0.00 C ATOM 268 C LEU A 461 -3.330 3.343 -4.582 1.00 0.00 C ATOM 269 O LEU A 461 -3.234 2.310 -5.242 1.00 0.00 O ATOM 270 CB LEU A 461 -1.555 3.113 -2.843 1.00 0.00 C ATOM 271 CG LEU A 461 -1.132 3.005 -1.375 1.00 0.00 C ATOM 272 CD1 LEU A 461 0.370 2.792 -1.271 1.00 0.00 C ATOM 273 CD2 LEU A 461 -1.548 4.248 -0.598 1.00 0.00 C ATOM 0 H LEU A 461 -3.461 1.348 -2.531 1.00 0.00 H new ATOM 0 HA LEU A 461 -3.346 4.292 -2.666 1.00 0.00 H new ATOM 0 HB2 LEU A 461 -1.250 2.202 -3.359 1.00 0.00 H new ATOM 0 HB3 LEU A 461 -1.008 3.937 -3.301 1.00 0.00 H new ATOM 0 HG LEU A 461 -1.638 2.145 -0.937 1.00 0.00 H new ATOM 0 HD11 LEU A 461 0.655 2.717 -0.222 1.00 0.00 H new ATOM 0 HD12 LEU A 461 0.644 1.872 -1.788 1.00 0.00 H new ATOM 0 HD13 LEU A 461 0.889 3.634 -1.729 1.00 0.00 H new ATOM 0 HD21 LEU A 461 -1.237 4.148 0.442 1.00 0.00 H new ATOM 0 HD22 LEU A 461 -1.074 5.126 -1.036 1.00 0.00 H new ATOM 0 HD23 LEU A 461 -2.631 4.360 -0.643 1.00 0.00 H new ATOM 285 N ASN A 462 -3.672 4.515 -5.109 1.00 0.00 N ATOM 286 CA ASN A 462 -3.944 4.671 -6.542 1.00 0.00 C ATOM 287 C ASN A 462 -2.738 4.267 -7.392 1.00 0.00 C ATOM 288 O ASN A 462 -2.843 3.398 -8.260 1.00 0.00 O ATOM 289 CB ASN A 462 -4.366 6.113 -6.868 1.00 0.00 C ATOM 290 CG ASN A 462 -3.431 7.174 -6.305 1.00 0.00 C ATOM 291 OD1 ASN A 462 -2.396 7.492 -6.893 1.00 0.00 O ATOM 292 ND2 ASN A 462 -3.798 7.752 -5.176 1.00 0.00 N ATOM 0 H ASN A 462 -3.769 5.374 -4.568 1.00 0.00 H new ATOM 0 HA ASN A 462 -4.768 4.002 -6.789 1.00 0.00 H new ATOM 0 HB2 ASN A 462 -4.420 6.229 -7.950 1.00 0.00 H new ATOM 0 HB3 ASN A 462 -5.369 6.284 -6.478 1.00 0.00 H new ATOM 0 HD21 ASN A 462 -3.219 8.485 -4.766 1.00 0.00 H new ATOM 0 HD22 ASN A 462 -4.661 7.466 -4.714 1.00 0.00 H new ATOM 299 N SER A 463 -1.603 4.906 -7.138 1.00 0.00 N ATOM 300 CA SER A 463 -0.351 4.600 -7.815 1.00 0.00 C ATOM 301 C SER A 463 0.758 5.494 -7.275 1.00 0.00 C ATOM 302 O SER A 463 1.896 5.062 -7.100 1.00 0.00 O ATOM 303 CB SER A 463 -0.486 4.799 -9.330 1.00 0.00 C ATOM 304 OG SER A 463 -0.963 6.101 -9.630 1.00 0.00 O ATOM 0 H SER A 463 -1.526 5.656 -6.451 1.00 0.00 H new ATOM 0 HA SER A 463 -0.103 3.556 -7.626 1.00 0.00 H new ATOM 0 HB2 SER A 463 0.481 4.642 -9.809 1.00 0.00 H new ATOM 0 HB3 SER A 463 -1.169 4.054 -9.739 1.00 0.00 H new ATOM 0 HG SER A 463 -1.040 6.206 -10.601 1.00 0.00 H new ATOM 310 N LEU A 464 0.403 6.746 -6.989 1.00 0.00 N ATOM 311 CA LEU A 464 1.357 7.725 -6.481 1.00 0.00 C ATOM 312 C LEU A 464 1.477 7.631 -4.964 1.00 0.00 C ATOM 313 O LEU A 464 2.068 8.502 -4.329 1.00 0.00 O ATOM 314 CB LEU A 464 0.927 9.138 -6.884 1.00 0.00 C ATOM 315 CG LEU A 464 0.793 9.376 -8.392 1.00 0.00 C ATOM 316 CD1 LEU A 464 0.249 10.762 -8.658 1.00 0.00 C ATOM 317 CD2 LEU A 464 2.130 9.193 -9.087 1.00 0.00 C ATOM 0 H LEU A 464 -0.545 7.106 -7.102 1.00 0.00 H new ATOM 0 HA LEU A 464 2.332 7.509 -6.918 1.00 0.00 H new ATOM 0 HB2 LEU A 464 -0.031 9.357 -6.412 1.00 0.00 H new ATOM 0 HB3 LEU A 464 1.650 9.848 -6.483 1.00 0.00 H new ATOM 0 HG LEU A 464 0.095 8.641 -8.794 1.00 0.00 H new ATOM 0 HD11 LEU A 464 0.159 10.917 -9.733 1.00 0.00 H new ATOM 0 HD12 LEU A 464 -0.732 10.863 -8.193 1.00 0.00 H new ATOM 0 HD13 LEU A 464 0.927 11.506 -8.239 1.00 0.00 H new ATOM 0 HD21 LEU A 464 2.011 9.367 -10.156 1.00 0.00 H new ATOM 0 HD22 LEU A 464 2.851 9.903 -8.682 1.00 0.00 H new ATOM 0 HD23 LEU A 464 2.490 8.177 -8.922 1.00 0.00 H new ATOM 329 N GLY A 465 0.931 6.565 -4.399 1.00 0.00 N ATOM 330 CA GLY A 465 1.006 6.370 -2.970 1.00 0.00 C ATOM 331 C GLY A 465 0.015 7.229 -2.211 1.00 0.00 C ATOM 332 O GLY A 465 0.400 8.005 -1.341 1.00 0.00 O ATOM 0 H GLY A 465 0.437 5.831 -4.907 1.00 0.00 H new ATOM 0 HA2 GLY A 465 0.822 5.321 -2.740 1.00 0.00 H new ATOM 0 HA3 GLY A 465 2.016 6.599 -2.628 1.00 0.00 H new ATOM 336 N GLY A 466 -1.262 7.092 -2.544 1.00 0.00 N ATOM 337 CA GLY A 466 -2.293 7.840 -1.854 1.00 0.00 C ATOM 338 C GLY A 466 -3.650 7.171 -1.953 1.00 0.00 C ATOM 339 O GLY A 466 -3.831 6.237 -2.736 1.00 0.00 O ATOM 0 H GLY A 466 -1.602 6.475 -3.281 1.00 0.00 H new ATOM 0 HA2 GLY A 466 -2.019 7.949 -0.805 1.00 0.00 H new ATOM 0 HA3 GLY A 466 -2.353 8.844 -2.274 1.00 0.00 H new ATOM 343 N CYS A 467 -4.607 7.648 -1.169 1.00 0.00 N ATOM 344 CA CYS A 467 -5.959 7.104 -1.190 1.00 0.00 C ATOM 345 C CYS A 467 -6.972 8.233 -1.135 1.00 0.00 C ATOM 346 O CYS A 467 -6.944 9.054 -0.213 1.00 0.00 O ATOM 347 CB CYS A 467 -6.198 6.120 -0.026 1.00 0.00 C ATOM 348 SG CYS A 467 -6.113 6.849 1.646 1.00 0.00 S ATOM 0 H CYS A 467 -4.472 8.413 -0.508 1.00 0.00 H new ATOM 0 HA CYS A 467 -6.081 6.550 -2.121 1.00 0.00 H new ATOM 0 HB2 CYS A 467 -7.179 5.663 -0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 467 -5.462 5.319 -0.093 1.00 0.00 H new ATOM 0 HG CYS A 467 -6.549 8.073 1.608 1.00 0.00 H new ATOM 353 N ARG A 468 -7.871 8.262 -2.121 1.00 0.00 N ATOM 354 CA ARG A 468 -8.927 9.273 -2.173 1.00 0.00 C ATOM 355 C ARG A 468 -9.727 9.245 -0.881 1.00 0.00 C ATOM 356 O ARG A 468 -10.245 10.261 -0.433 1.00 0.00 O ATOM 357 CB ARG A 468 -9.890 9.045 -3.348 1.00 0.00 C ATOM 358 CG ARG A 468 -9.273 9.158 -4.733 1.00 0.00 C ATOM 359 CD ARG A 468 -8.643 7.851 -5.174 1.00 0.00 C ATOM 360 NE ARG A 468 -8.332 7.860 -6.601 1.00 0.00 N ATOM 361 CZ ARG A 468 -8.670 6.947 -7.464 1.00 0.00 C ATOM 362 NH1 ARG A 468 -9.585 5.978 -7.052 1.00 0.00 N ATOM 363 NH2 ARG A 468 -8.429 7.014 -8.740 1.00 0.00 N ATOM 0 H ARG A 468 -7.888 7.597 -2.894 1.00 0.00 H new ATOM 0 HA ARG A 468 -8.441 10.239 -2.309 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -10.331 8.054 -3.246 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -10.704 9.766 -3.272 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -10.039 9.453 -5.450 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -8.518 9.944 -4.732 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -7.731 7.675 -4.603 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -9.321 7.027 -4.954 1.00 0.00 H new ATOM 0 HE ARG A 468 -7.800 8.656 -6.954 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -9.963 6.003 -6.105 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -9.876 5.244 -7.698 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -7.943 7.824 -9.125 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -8.726 6.257 -9.355 1.00 0.00 H new ATOM 377 N CYS A 469 -9.821 8.062 -0.286 1.00 0.00 N ATOM 378 CA CYS A 469 -10.516 7.899 0.977 1.00 0.00 C ATOM 379 C CYS A 469 -9.682 8.450 2.142 1.00 0.00 C ATOM 380 O CYS A 469 -9.056 7.690 2.876 1.00 0.00 O ATOM 381 CB CYS A 469 -10.894 6.422 1.210 1.00 0.00 C ATOM 382 SG CYS A 469 -9.479 5.270 1.333 1.00 0.00 S ATOM 0 H CYS A 469 -9.422 7.202 -0.662 1.00 0.00 H new ATOM 0 HA CYS A 469 -11.439 8.477 0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 469 -11.480 6.353 2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 469 -11.539 6.095 0.394 1.00 0.00 H new ATOM 0 HG CYS A 469 -8.397 5.939 1.603 1.00 0.00 H new ATOM 387 N GLY A 470 -9.566 9.773 2.192 1.00 0.00 N ATOM 388 CA GLY A 470 -9.128 10.491 3.388 1.00 0.00 C ATOM 389 C GLY A 470 -8.028 9.816 4.178 1.00 0.00 C ATOM 390 O GLY A 470 -8.272 9.282 5.256 1.00 0.00 O ATOM 0 H GLY A 470 -9.774 10.382 1.401 1.00 0.00 H new ATOM 0 HA2 GLY A 470 -8.785 11.482 3.092 1.00 0.00 H new ATOM 0 HA3 GLY A 470 -9.988 10.634 4.042 1.00 0.00 H new ATOM 394 N LYS A 471 -6.833 9.800 3.628 1.00 0.00 N ATOM 395 CA LYS A 471 -5.663 9.372 4.397 1.00 0.00 C ATOM 396 C LYS A 471 -4.372 9.841 3.737 1.00 0.00 C ATOM 397 O LYS A 471 -3.728 10.765 4.222 1.00 0.00 O ATOM 398 CB LYS A 471 -5.639 7.848 4.600 1.00 0.00 C ATOM 399 CG LYS A 471 -4.494 7.368 5.487 1.00 0.00 C ATOM 400 CD LYS A 471 -4.671 7.791 6.941 1.00 0.00 C ATOM 401 CE LYS A 471 -3.397 7.588 7.760 1.00 0.00 C ATOM 402 NZ LYS A 471 -2.943 6.169 7.801 1.00 0.00 N ATOM 0 H LYS A 471 -6.637 10.073 2.665 1.00 0.00 H new ATOM 0 HA LYS A 471 -5.739 9.837 5.380 1.00 0.00 H new ATOM 0 HB2 LYS A 471 -6.585 7.534 5.040 1.00 0.00 H new ATOM 0 HB3 LYS A 471 -5.563 7.361 3.628 1.00 0.00 H new ATOM 0 HG2 LYS A 471 -4.427 6.281 5.433 1.00 0.00 H new ATOM 0 HG3 LYS A 471 -3.553 7.765 5.108 1.00 0.00 H new ATOM 0 HD2 LYS A 471 -4.962 8.841 6.979 1.00 0.00 H new ATOM 0 HD3 LYS A 471 -5.483 7.218 7.388 1.00 0.00 H new ATOM 0 HE2 LYS A 471 -2.602 8.205 7.341 1.00 0.00 H new ATOM 0 HE3 LYS A 471 -3.568 7.937 8.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 471 -2.348 6.019 8.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 471 -3.771 5.541 7.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 471 -2.393 5.956 6.944 1.00 0.00 H new ATOM 416 N TYR A 472 -4.006 9.218 2.629 1.00 0.00 N ATOM 417 CA TYR A 472 -2.741 9.525 1.976 1.00 0.00 C ATOM 418 C TYR A 472 -2.976 10.363 0.729 1.00 0.00 C ATOM 419 O TYR A 472 -3.866 10.061 -0.065 1.00 0.00 O ATOM 420 CB TYR A 472 -2.001 8.235 1.604 1.00 0.00 C ATOM 421 CG TYR A 472 -1.814 7.293 2.766 1.00 0.00 C ATOM 422 CD1 TYR A 472 -1.041 7.657 3.861 1.00 0.00 C ATOM 423 CD2 TYR A 472 -2.415 6.042 2.771 1.00 0.00 C ATOM 424 CE1 TYR A 472 -0.884 6.805 4.934 1.00 0.00 C ATOM 425 CE2 TYR A 472 -2.259 5.181 3.838 1.00 0.00 C ATOM 426 CZ TYR A 472 -1.491 5.566 4.916 1.00 0.00 C ATOM 427 OH TYR A 472 -1.350 4.718 5.989 1.00 0.00 O ATOM 0 H TYR A 472 -4.562 8.500 2.164 1.00 0.00 H new ATOM 0 HA TYR A 472 -2.127 10.094 2.674 1.00 0.00 H new ATOM 0 HB2 TYR A 472 -2.554 7.723 0.816 1.00 0.00 H new ATOM 0 HB3 TYR A 472 -1.024 8.491 1.193 1.00 0.00 H new ATOM 0 HD1 TYR A 472 -0.556 8.622 3.872 1.00 0.00 H new ATOM 0 HD2 TYR A 472 -3.015 5.737 1.926 1.00 0.00 H new ATOM 0 HE1 TYR A 472 -0.289 7.106 5.784 1.00 0.00 H new ATOM 0 HE2 TYR A 472 -2.735 4.212 3.829 1.00 0.00 H new ATOM 0 HH TYR A 472 -2.148 4.154 6.068 1.00 0.00 H new ATOM 437 N PRO A 473 -2.198 11.437 0.558 1.00 0.00 N ATOM 438 CA PRO A 473 -2.257 12.275 -0.635 1.00 0.00 C ATOM 439 C PRO A 473 -1.356 11.745 -1.753 1.00 0.00 C ATOM 440 O PRO A 473 -0.723 10.703 -1.608 1.00 0.00 O ATOM 441 CB PRO A 473 -1.747 13.619 -0.120 1.00 0.00 C ATOM 442 CG PRO A 473 -0.770 13.267 0.958 1.00 0.00 C ATOM 443 CD PRO A 473 -1.204 11.934 1.529 1.00 0.00 C ATOM 0 HA PRO A 473 -3.254 12.317 -1.074 1.00 0.00 H new ATOM 0 HB2 PRO A 473 -1.270 14.192 -0.915 1.00 0.00 H new ATOM 0 HB3 PRO A 473 -2.562 14.229 0.268 1.00 0.00 H new ATOM 0 HG2 PRO A 473 0.241 13.204 0.556 1.00 0.00 H new ATOM 0 HG3 PRO A 473 -0.758 14.033 1.733 1.00 0.00 H new ATOM 0 HD2 PRO A 473 -0.362 11.248 1.625 1.00 0.00 H new ATOM 0 HD3 PRO A 473 -1.638 12.047 2.522 1.00 0.00 H new ATOM 451 N ASN A 474 -1.298 12.468 -2.863 1.00 0.00 N ATOM 452 CA ASN A 474 -0.450 12.079 -3.984 1.00 0.00 C ATOM 453 C ASN A 474 0.996 12.469 -3.699 1.00 0.00 C ATOM 454 O ASN A 474 1.479 13.501 -4.169 1.00 0.00 O ATOM 455 CB ASN A 474 -0.940 12.741 -5.275 1.00 0.00 C ATOM 456 CG ASN A 474 -2.384 12.392 -5.592 1.00 0.00 C ATOM 457 OD1 ASN A 474 -2.592 11.354 -6.392 1.00 0.00 O flip ATOM 458 ND2 ASN A 474 -3.308 13.055 -5.121 1.00 0.00 N flip ATOM 0 H ASN A 474 -1.827 13.327 -3.012 1.00 0.00 H new ATOM 0 HA ASN A 474 -0.503 10.998 -4.111 1.00 0.00 H new ATOM 0 HB2 ASN A 474 -0.842 13.823 -5.185 1.00 0.00 H new ATOM 0 HB3 ASN A 474 -0.304 12.431 -6.104 1.00 0.00 H new ATOM 0 HD21 ASN A 474 -3.108 13.846 -4.509 1.00 0.00 H new ATOM 0 HD22 ASN A 474 -4.274 12.813 -5.342 1.00 0.00 H new ATOM 465 N LEU A 475 1.670 11.645 -2.905 1.00 0.00 N ATOM 466 CA LEU A 475 3.033 11.928 -2.468 1.00 0.00 C ATOM 467 C LEU A 475 4.049 11.629 -3.561 1.00 0.00 C ATOM 468 O LEU A 475 5.201 12.064 -3.477 1.00 0.00 O ATOM 469 CB LEU A 475 3.362 11.103 -1.221 1.00 0.00 C ATOM 470 CG LEU A 475 2.536 11.437 0.018 1.00 0.00 C ATOM 471 CD1 LEU A 475 2.884 10.494 1.156 1.00 0.00 C ATOM 472 CD2 LEU A 475 2.774 12.878 0.443 1.00 0.00 C ATOM 0 H LEU A 475 1.291 10.768 -2.548 1.00 0.00 H new ATOM 0 HA LEU A 475 3.092 12.991 -2.236 1.00 0.00 H new ATOM 0 HB2 LEU A 475 3.223 10.048 -1.456 1.00 0.00 H new ATOM 0 HB3 LEU A 475 4.417 11.240 -0.982 1.00 0.00 H new ATOM 0 HG LEU A 475 1.481 11.315 -0.229 1.00 0.00 H new ATOM 0 HD11 LEU A 475 2.287 10.745 2.032 1.00 0.00 H new ATOM 0 HD12 LEU A 475 2.673 9.468 0.855 1.00 0.00 H new ATOM 0 HD13 LEU A 475 3.942 10.591 1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 475 2.177 13.100 1.328 1.00 0.00 H new ATOM 0 HD22 LEU A 475 3.830 13.020 0.672 1.00 0.00 H new ATOM 0 HD23 LEU A 475 2.485 13.548 -0.366 1.00 0.00 H new ATOM 484 N LYS A 476 3.619 10.889 -4.581 1.00 0.00 N ATOM 485 CA LYS A 476 4.487 10.526 -5.700 1.00 0.00 C ATOM 486 C LYS A 476 5.705 9.760 -5.191 1.00 0.00 C ATOM 487 O LYS A 476 6.824 10.273 -5.197 1.00 0.00 O ATOM 488 CB LYS A 476 4.941 11.775 -6.467 1.00 0.00 C ATOM 489 CG LYS A 476 3.801 12.687 -6.889 1.00 0.00 C ATOM 490 CD LYS A 476 4.323 13.957 -7.535 1.00 0.00 C ATOM 491 CE LYS A 476 3.203 14.946 -7.814 1.00 0.00 C ATOM 492 NZ LYS A 476 2.499 15.360 -6.573 1.00 0.00 N ATOM 0 H LYS A 476 2.668 10.527 -4.656 1.00 0.00 H new ATOM 0 HA LYS A 476 3.920 9.890 -6.380 1.00 0.00 H new ATOM 0 HB2 LYS A 476 5.634 12.340 -5.844 1.00 0.00 H new ATOM 0 HB3 LYS A 476 5.492 11.464 -7.355 1.00 0.00 H new ATOM 0 HG2 LYS A 476 3.151 12.161 -7.588 1.00 0.00 H new ATOM 0 HG3 LYS A 476 3.194 12.941 -6.020 1.00 0.00 H new ATOM 0 HD2 LYS A 476 5.063 14.420 -6.882 1.00 0.00 H new ATOM 0 HD3 LYS A 476 4.831 13.709 -8.467 1.00 0.00 H new ATOM 0 HE2 LYS A 476 3.613 15.827 -8.308 1.00 0.00 H new ATOM 0 HE3 LYS A 476 2.488 14.497 -8.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 476 1.954 16.226 -6.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 476 1.854 14.602 -6.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 476 3.196 15.542 -5.823 1.00 0.00 H new ATOM 506 N LYS A 477 5.471 8.549 -4.713 1.00 0.00 N ATOM 507 CA LYS A 477 6.528 7.755 -4.107 1.00 0.00 C ATOM 508 C LYS A 477 6.540 6.334 -4.644 1.00 0.00 C ATOM 509 O LYS A 477 5.489 5.754 -4.928 1.00 0.00 O ATOM 510 CB LYS A 477 6.354 7.724 -2.590 1.00 0.00 C ATOM 511 CG LYS A 477 6.608 9.061 -1.927 1.00 0.00 C ATOM 512 CD LYS A 477 8.093 9.374 -1.858 1.00 0.00 C ATOM 513 CE LYS A 477 8.338 10.851 -1.605 1.00 0.00 C ATOM 514 NZ LYS A 477 8.016 11.675 -2.801 1.00 0.00 N ATOM 0 H LYS A 477 4.558 8.094 -4.733 1.00 0.00 H new ATOM 0 HA LYS A 477 7.479 8.223 -4.362 1.00 0.00 H new ATOM 0 HB2 LYS A 477 5.341 7.397 -2.355 1.00 0.00 H new ATOM 0 HB3 LYS A 477 7.034 6.983 -2.169 1.00 0.00 H new ATOM 0 HG2 LYS A 477 6.095 9.847 -2.481 1.00 0.00 H new ATOM 0 HG3 LYS A 477 6.189 9.055 -0.921 1.00 0.00 H new ATOM 0 HD2 LYS A 477 8.553 8.786 -1.064 1.00 0.00 H new ATOM 0 HD3 LYS A 477 8.572 9.079 -2.792 1.00 0.00 H new ATOM 0 HE2 LYS A 477 7.732 11.181 -0.762 1.00 0.00 H new ATOM 0 HE3 LYS A 477 9.381 11.005 -1.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 477 8.440 12.619 -2.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 477 8.398 11.216 -3.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 477 6.984 11.767 -2.891 1.00 0.00 H new ATOM 528 N PRO A 478 7.742 5.769 -4.809 1.00 0.00 N ATOM 529 CA PRO A 478 7.919 4.358 -5.158 1.00 0.00 C ATOM 530 C PRO A 478 7.289 3.450 -4.108 1.00 0.00 C ATOM 531 O PRO A 478 7.579 3.568 -2.916 1.00 0.00 O ATOM 532 CB PRO A 478 9.438 4.164 -5.178 1.00 0.00 C ATOM 533 CG PRO A 478 10.013 5.534 -5.301 1.00 0.00 C ATOM 534 CD PRO A 478 9.023 6.477 -4.674 1.00 0.00 C ATOM 0 HA PRO A 478 7.444 4.108 -6.107 1.00 0.00 H new ATOM 0 HB2 PRO A 478 9.783 3.674 -4.268 1.00 0.00 H new ATOM 0 HB3 PRO A 478 9.742 3.534 -6.014 1.00 0.00 H new ATOM 0 HG2 PRO A 478 10.978 5.595 -4.798 1.00 0.00 H new ATOM 0 HG3 PRO A 478 10.182 5.790 -6.347 1.00 0.00 H new ATOM 0 HD2 PRO A 478 9.264 6.676 -3.630 1.00 0.00 H new ATOM 0 HD3 PRO A 478 9.006 7.439 -5.186 1.00 0.00 H new ATOM 542 N THR A 479 6.422 2.559 -4.549 1.00 0.00 N ATOM 543 CA THR A 479 5.697 1.698 -3.638 1.00 0.00 C ATOM 544 C THR A 479 6.551 0.525 -3.168 1.00 0.00 C ATOM 545 O THR A 479 7.234 -0.123 -3.965 1.00 0.00 O ATOM 546 CB THR A 479 4.412 1.165 -4.295 1.00 0.00 C ATOM 547 OG1 THR A 479 4.703 0.649 -5.601 1.00 0.00 O ATOM 548 CG2 THR A 479 3.359 2.261 -4.402 1.00 0.00 C ATOM 0 H THR A 479 6.203 2.413 -5.535 1.00 0.00 H new ATOM 0 HA THR A 479 5.435 2.303 -2.770 1.00 0.00 H new ATOM 0 HB THR A 479 4.019 0.365 -3.667 1.00 0.00 H new ATOM 0 HG1 THR A 479 4.550 -0.319 -5.612 1.00 0.00 H new ATOM 0 HG21 THR A 479 2.461 1.858 -4.870 1.00 0.00 H new ATOM 0 HG22 THR A 479 3.115 2.630 -3.406 1.00 0.00 H new ATOM 0 HG23 THR A 479 3.747 3.080 -5.007 1.00 0.00 H new ATOM 556 N VAL A 480 6.507 0.265 -1.871 1.00 0.00 N ATOM 557 CA VAL A 480 7.205 -0.873 -1.291 1.00 0.00 C ATOM 558 C VAL A 480 6.332 -2.110 -1.411 1.00 0.00 C ATOM 559 O VAL A 480 5.174 -2.101 -0.995 1.00 0.00 O ATOM 560 CB VAL A 480 7.559 -0.636 0.193 1.00 0.00 C ATOM 561 CG1 VAL A 480 8.360 -1.798 0.754 1.00 0.00 C ATOM 562 CG2 VAL A 480 8.319 0.669 0.359 1.00 0.00 C ATOM 0 H VAL A 480 5.992 0.830 -1.196 1.00 0.00 H new ATOM 0 HA VAL A 480 8.138 -1.010 -1.838 1.00 0.00 H new ATOM 0 HB VAL A 480 6.628 -0.566 0.756 1.00 0.00 H new ATOM 0 HG11 VAL A 480 8.596 -1.605 1.801 1.00 0.00 H new ATOM 0 HG12 VAL A 480 7.775 -2.714 0.677 1.00 0.00 H new ATOM 0 HG13 VAL A 480 9.285 -1.909 0.188 1.00 0.00 H new ATOM 0 HG21 VAL A 480 8.560 0.819 1.412 1.00 0.00 H new ATOM 0 HG22 VAL A 480 9.240 0.630 -0.222 1.00 0.00 H new ATOM 0 HG23 VAL A 480 7.703 1.496 0.007 1.00 0.00 H new ATOM 572 N TRP A 481 6.874 -3.161 -1.993 1.00 0.00 N ATOM 573 CA TRP A 481 6.100 -4.363 -2.238 1.00 0.00 C ATOM 574 C TRP A 481 6.178 -5.330 -1.060 1.00 0.00 C ATOM 575 O TRP A 481 7.209 -5.966 -0.832 1.00 0.00 O ATOM 576 CB TRP A 481 6.589 -5.040 -3.515 1.00 0.00 C ATOM 577 CG TRP A 481 6.428 -4.189 -4.738 1.00 0.00 C ATOM 578 CD1 TRP A 481 7.423 -3.638 -5.485 1.00 0.00 C ATOM 579 CD2 TRP A 481 5.196 -3.773 -5.340 1.00 0.00 C ATOM 580 NE1 TRP A 481 6.891 -2.922 -6.527 1.00 0.00 N ATOM 581 CE2 TRP A 481 5.525 -2.986 -6.459 1.00 0.00 C ATOM 582 CE3 TRP A 481 3.848 -4.000 -5.049 1.00 0.00 C ATOM 583 CZ2 TRP A 481 4.556 -2.418 -7.278 1.00 0.00 C ATOM 584 CZ3 TRP A 481 2.887 -3.434 -5.861 1.00 0.00 C ATOM 585 CH2 TRP A 481 3.245 -2.654 -6.968 1.00 0.00 C ATOM 0 H TRP A 481 7.844 -3.208 -2.304 1.00 0.00 H new ATOM 0 HA TRP A 481 5.055 -4.076 -2.358 1.00 0.00 H new ATOM 0 HB2 TRP A 481 7.641 -5.301 -3.399 1.00 0.00 H new ATOM 0 HB3 TRP A 481 6.042 -5.972 -3.656 1.00 0.00 H new ATOM 0 HD1 TRP A 481 8.479 -3.748 -5.286 1.00 0.00 H new ATOM 0 HE1 TRP A 481 7.426 -2.423 -7.237 1.00 0.00 H new ATOM 0 HE3 TRP A 481 3.564 -4.608 -4.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 481 4.829 -1.812 -8.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 481 1.842 -3.595 -5.640 1.00 0.00 H new ATOM 0 HH2 TRP A 481 2.470 -2.230 -7.589 1.00 0.00 H new ATOM 596 N ARG A 482 5.093 -5.412 -0.296 1.00 0.00 N ATOM 597 CA ARG A 482 5.003 -6.345 0.826 1.00 0.00 C ATOM 598 C ARG A 482 3.640 -7.034 0.821 1.00 0.00 C ATOM 599 O ARG A 482 2.625 -6.404 0.525 1.00 0.00 O ATOM 600 CB ARG A 482 5.205 -5.611 2.160 1.00 0.00 C ATOM 601 CG ARG A 482 6.569 -4.947 2.300 1.00 0.00 C ATOM 602 CD ARG A 482 7.666 -5.972 2.554 1.00 0.00 C ATOM 603 NE ARG A 482 9.002 -5.415 2.341 1.00 0.00 N ATOM 604 CZ ARG A 482 10.001 -5.488 3.225 1.00 0.00 C ATOM 605 NH1 ARG A 482 9.813 -6.061 4.407 1.00 0.00 N ATOM 606 NH2 ARG A 482 11.188 -4.978 2.926 1.00 0.00 N ATOM 0 H ARG A 482 4.259 -4.841 -0.433 1.00 0.00 H new ATOM 0 HA ARG A 482 5.789 -7.092 0.716 1.00 0.00 H new ATOM 0 HB2 ARG A 482 4.430 -4.852 2.267 1.00 0.00 H new ATOM 0 HB3 ARG A 482 5.072 -6.320 2.977 1.00 0.00 H new ATOM 0 HG2 ARG A 482 6.797 -4.386 1.393 1.00 0.00 H new ATOM 0 HG3 ARG A 482 6.543 -4.230 3.120 1.00 0.00 H new ATOM 0 HD2 ARG A 482 7.587 -6.341 3.577 1.00 0.00 H new ATOM 0 HD3 ARG A 482 7.521 -6.828 1.894 1.00 0.00 H new ATOM 0 HE ARG A 482 9.183 -4.939 1.457 1.00 0.00 H new ATOM 0 HH11 ARG A 482 8.901 -6.450 4.646 1.00 0.00 H new ATOM 0 HH12 ARG A 482 10.581 -6.113 5.077 1.00 0.00 H new ATOM 0 HH21 ARG A 482 11.338 -4.530 2.022 1.00 0.00 H new ATOM 0 HH22 ARG A 482 11.951 -5.033 3.600 1.00 0.00 H new ATOM 620 N ARG A 483 3.611 -8.318 1.151 1.00 0.00 N ATOM 621 CA ARG A 483 2.360 -9.065 1.170 1.00 0.00 C ATOM 622 C ARG A 483 2.318 -9.988 2.374 1.00 0.00 C ATOM 623 O ARG A 483 3.296 -10.677 2.669 1.00 0.00 O ATOM 624 CB ARG A 483 2.201 -9.879 -0.113 1.00 0.00 C ATOM 625 CG ARG A 483 0.761 -10.244 -0.423 1.00 0.00 C ATOM 626 CD ARG A 483 0.639 -10.949 -1.761 1.00 0.00 C ATOM 627 NE ARG A 483 -0.740 -10.978 -2.246 1.00 0.00 N ATOM 628 CZ ARG A 483 -1.121 -11.580 -3.371 1.00 0.00 C ATOM 629 NH1 ARG A 483 -0.249 -12.287 -4.080 1.00 0.00 N ATOM 630 NH2 ARG A 483 -2.381 -11.490 -3.774 1.00 0.00 N ATOM 0 H ARG A 483 4.435 -8.862 1.408 1.00 0.00 H new ATOM 0 HA ARG A 483 1.537 -8.353 1.237 1.00 0.00 H new ATOM 0 HB2 ARG A 483 2.611 -9.311 -0.948 1.00 0.00 H new ATOM 0 HB3 ARG A 483 2.789 -10.793 -0.030 1.00 0.00 H new ATOM 0 HG2 ARG A 483 0.371 -10.888 0.365 1.00 0.00 H new ATOM 0 HG3 ARG A 483 0.150 -9.342 -0.429 1.00 0.00 H new ATOM 0 HD2 ARG A 483 1.270 -10.446 -2.494 1.00 0.00 H new ATOM 0 HD3 ARG A 483 1.011 -11.969 -1.667 1.00 0.00 H new ATOM 0 HE ARG A 483 -1.454 -10.508 -1.689 1.00 0.00 H new ATOM 0 HH11 ARG A 483 0.717 -12.371 -3.764 1.00 0.00 H new ATOM 0 HH12 ARG A 483 -0.545 -12.746 -4.941 1.00 0.00 H new ATOM 0 HH21 ARG A 483 -3.056 -10.960 -3.223 1.00 0.00 H new ATOM 0 HH22 ARG A 483 -2.675 -11.950 -4.635 1.00 0.00 H new ATOM 644 N GLY A 484 1.192 -9.988 3.068 1.00 0.00 N ATOM 645 CA GLY A 484 1.066 -10.781 4.270 1.00 0.00 C ATOM 646 C GLY A 484 1.675 -10.087 5.469 1.00 0.00 C ATOM 647 O GLY A 484 2.731 -9.464 5.363 1.00 0.00 O ATOM 0 H GLY A 484 0.361 -9.451 2.819 1.00 0.00 H new ATOM 0 HA2 GLY A 484 0.012 -10.983 4.463 1.00 0.00 H new ATOM 0 HA3 GLY A 484 1.553 -11.745 4.122 1.00 0.00 H new ATOM 651 N HIS A 485 1.002 -10.168 6.600 1.00 0.00 N ATOM 652 CA HIS A 485 1.492 -9.568 7.832 1.00 0.00 C ATOM 653 C HIS A 485 1.183 -10.482 9.003 1.00 0.00 C ATOM 654 O HIS A 485 2.092 -11.219 9.432 1.00 0.00 O ATOM 655 CB HIS A 485 0.872 -8.186 8.066 1.00 0.00 C ATOM 656 CG HIS A 485 1.363 -7.119 7.125 1.00 0.00 C ATOM 657 ND1 HIS A 485 2.589 -6.498 7.239 1.00 0.00 N ATOM 658 CD2 HIS A 485 0.764 -6.557 6.045 1.00 0.00 C ATOM 659 CE1 HIS A 485 2.687 -5.604 6.245 1.00 0.00 C ATOM 660 NE2 HIS A 485 1.608 -5.596 5.496 1.00 0.00 N ATOM 661 OXT HIS A 485 0.026 -10.476 9.472 1.00 0.00 O ATOM 0 H HIS A 485 0.106 -10.647 6.694 1.00 0.00 H new ATOM 0 HA HIS A 485 2.571 -9.439 7.743 1.00 0.00 H new ATOM 0 HB2 HIS A 485 -0.211 -8.266 7.972 1.00 0.00 H new ATOM 0 HB3 HIS A 485 1.081 -7.875 9.090 1.00 0.00 H new ATOM 0 HD1 HIS A 485 3.294 -6.685 7.952 1.00 0.00 H new ATOM 0 HD2 HIS A 485 -0.215 -6.815 5.670 1.00 0.00 H new ATOM 0 HE1 HIS A 485 3.546 -4.970 6.081 1.00 0.00 H new