USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=12 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 459 HIS : no HD1:sc= -2.04! X(o=-5.5!,f=-5.6) USER MOD Set 1.2: A 467 CYS SG : rot 161:sc= -3.65 USER MOD Set 1.3: A 469 CYS SG : rot 45:sc= 0.223 USER MOD Set 2.1: A 462 ASN : amide:sc= -0.708 X(o=-0.69,f=-0.59) USER MOD Set 2.2: A 463 SER OG : rot 180:sc= 0.0195 USER MOD Set 3.1: A 447 HIS : no HE2:sc= 0.147 K(o=-0.79,f=-2.2) USER MOD Set 3.2: A 449 HIS : no HD1:sc= -0.024 K(o=-0.79,f=-1.8) USER MOD Set 3.3: A 455 CYS SG : rot 111:sc= -0.746 USER MOD Set 3.4: A 485 HIS : no HE2:sc= -0.168 X(o=-0.79,f=-0.95) USER MOD Single : A 446 THR OG1 : rot 32:sc= 0.241 USER MOD Single : A 471 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.101) USER MOD Single : A 472 TYR OH : rot 180:sc= 0 USER MOD Single : A 474 ASN :FLIP amide:sc= -0.545 F(o=-1.6!,f=-0.55) USER MOD Single : A 476 LYS NZ :NH3+ -132:sc= -1.04 (180deg=-3.15!) USER MOD Single : A 477 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 479 THR OG1 : rot 100:sc= -0.0867 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 446 -1.119 -5.082 -5.306 1.00 0.00 N ATOM 22 CA THR A 446 -0.223 -4.996 -4.154 1.00 0.00 C ATOM 23 C THR A 446 -0.427 -3.645 -3.446 1.00 0.00 C ATOM 24 O THR A 446 -1.065 -2.748 -3.997 1.00 0.00 O ATOM 25 CB THR A 446 1.251 -5.183 -4.602 1.00 0.00 C ATOM 26 OG1 THR A 446 1.355 -6.335 -5.458 1.00 0.00 O ATOM 27 CG2 THR A 446 2.180 -5.372 -3.418 1.00 0.00 C ATOM 0 HA THR A 446 -0.457 -5.794 -3.449 1.00 0.00 H new ATOM 0 HB THR A 446 1.549 -4.280 -5.135 1.00 0.00 H new ATOM 0 HG1 THR A 446 0.528 -6.435 -5.974 1.00 0.00 H new ATOM 0 HG21 THR A 446 3.202 -5.499 -3.774 1.00 0.00 H new ATOM 0 HG22 THR A 446 2.128 -4.496 -2.771 1.00 0.00 H new ATOM 0 HG23 THR A 446 1.879 -6.256 -2.857 1.00 0.00 H new ATOM 35 N HIS A 447 0.059 -3.495 -2.221 1.00 0.00 N ATOM 36 CA HIS A 447 -0.086 -2.222 -1.539 1.00 0.00 C ATOM 37 C HIS A 447 1.283 -1.627 -1.241 1.00 0.00 C ATOM 38 O HIS A 447 2.202 -2.327 -0.801 1.00 0.00 O ATOM 39 CB HIS A 447 -0.955 -2.351 -0.273 1.00 0.00 C ATOM 40 CG HIS A 447 -0.315 -3.022 0.909 1.00 0.00 C ATOM 41 ND1 HIS A 447 -0.359 -4.380 1.153 1.00 0.00 N ATOM 42 CD2 HIS A 447 0.347 -2.476 1.958 1.00 0.00 C ATOM 43 CE1 HIS A 447 0.263 -4.604 2.320 1.00 0.00 C ATOM 44 NE2 HIS A 447 0.707 -3.482 2.842 1.00 0.00 N ATOM 0 H HIS A 447 0.544 -4.220 -1.693 1.00 0.00 H new ATOM 0 HA HIS A 447 -0.612 -1.534 -2.200 1.00 0.00 H new ATOM 0 HB2 HIS A 447 -1.269 -1.352 0.029 1.00 0.00 H new ATOM 0 HB3 HIS A 447 -1.858 -2.904 -0.533 1.00 0.00 H new ATOM 0 HD1 HIS A 447 -0.787 -5.086 0.554 1.00 0.00 H new ATOM 0 HD2 HIS A 447 0.560 -1.425 2.085 1.00 0.00 H new ATOM 0 HE1 HIS A 447 0.383 -5.578 2.771 1.00 0.00 H new ATOM 52 N ARG A 448 1.420 -0.335 -1.499 1.00 0.00 N ATOM 53 CA ARG A 448 2.714 0.327 -1.425 1.00 0.00 C ATOM 54 C ARG A 448 3.102 0.638 0.020 1.00 0.00 C ATOM 55 O ARG A 448 2.260 1.026 0.831 1.00 0.00 O ATOM 56 CB ARG A 448 2.705 1.633 -2.235 1.00 0.00 C ATOM 57 CG ARG A 448 1.908 1.576 -3.532 1.00 0.00 C ATOM 58 CD ARG A 448 2.429 2.573 -4.564 1.00 0.00 C ATOM 59 NE ARG A 448 2.611 3.910 -4.011 1.00 0.00 N ATOM 60 CZ ARG A 448 3.509 4.785 -4.471 1.00 0.00 C ATOM 61 NH1 ARG A 448 4.259 4.489 -5.527 1.00 0.00 N ATOM 62 NH2 ARG A 448 3.664 5.958 -3.872 1.00 0.00 N ATOM 0 H ARG A 448 0.648 0.278 -1.762 1.00 0.00 H new ATOM 0 HA ARG A 448 3.449 -0.359 -1.846 1.00 0.00 H new ATOM 0 HB2 ARG A 448 2.299 2.428 -1.610 1.00 0.00 H new ATOM 0 HB3 ARG A 448 3.734 1.906 -2.469 1.00 0.00 H new ATOM 0 HG2 ARG A 448 1.957 0.568 -3.944 1.00 0.00 H new ATOM 0 HG3 ARG A 448 0.859 1.785 -3.323 1.00 0.00 H new ATOM 0 HD2 ARG A 448 3.379 2.216 -4.961 1.00 0.00 H new ATOM 0 HD3 ARG A 448 1.732 2.622 -5.401 1.00 0.00 H new ATOM 0 HE ARG A 448 2.020 4.193 -3.229 1.00 0.00 H new ATOM 0 HH11 ARG A 448 4.151 3.588 -5.993 1.00 0.00 H new ATOM 0 HH12 ARG A 448 4.943 5.163 -5.872 1.00 0.00 H new ATOM 0 HH21 ARG A 448 3.097 6.194 -3.058 1.00 0.00 H new ATOM 0 HH22 ARG A 448 4.351 6.624 -4.225 1.00 0.00 H new ATOM 76 N HIS A 449 4.372 0.427 0.339 1.00 0.00 N ATOM 77 CA HIS A 449 4.949 0.903 1.592 1.00 0.00 C ATOM 78 C HIS A 449 5.914 2.036 1.292 1.00 0.00 C ATOM 79 O HIS A 449 6.871 1.854 0.540 1.00 0.00 O ATOM 80 CB HIS A 449 5.684 -0.224 2.331 1.00 0.00 C ATOM 81 CG HIS A 449 4.843 -0.926 3.355 1.00 0.00 C ATOM 82 ND1 HIS A 449 5.314 -1.343 4.579 1.00 0.00 N ATOM 83 CD2 HIS A 449 3.538 -1.295 3.315 1.00 0.00 C ATOM 84 CE1 HIS A 449 4.304 -1.938 5.229 1.00 0.00 C ATOM 85 NE2 HIS A 449 3.199 -1.935 4.503 1.00 0.00 N ATOM 0 H HIS A 449 5.029 -0.075 -0.258 1.00 0.00 H new ATOM 0 HA HIS A 449 4.143 1.255 2.236 1.00 0.00 H new ATOM 0 HB2 HIS A 449 6.037 -0.954 1.602 1.00 0.00 H new ATOM 0 HB3 HIS A 449 6.566 0.190 2.820 1.00 0.00 H new ATOM 0 HD2 HIS A 449 2.866 -1.119 2.488 1.00 0.00 H new ATOM 0 HE1 HIS A 449 4.383 -2.365 6.218 1.00 0.00 H new ATOM 0 HE2 HIS A 449 2.290 -2.320 4.760 1.00 0.00 H new ATOM 93 N ILE A 450 5.641 3.207 1.849 1.00 0.00 N ATOM 94 CA ILE A 450 6.480 4.371 1.616 1.00 0.00 C ATOM 95 C ILE A 450 7.830 4.192 2.299 1.00 0.00 C ATOM 96 O ILE A 450 8.003 4.561 3.456 1.00 0.00 O ATOM 97 CB ILE A 450 5.811 5.668 2.118 1.00 0.00 C ATOM 98 CG1 ILE A 450 4.396 5.793 1.543 1.00 0.00 C ATOM 99 CG2 ILE A 450 6.653 6.880 1.738 1.00 0.00 C ATOM 100 CD1 ILE A 450 3.635 7.014 2.034 1.00 0.00 C ATOM 0 H ILE A 450 4.845 3.375 2.465 1.00 0.00 H new ATOM 0 HA ILE A 450 6.624 4.461 0.539 1.00 0.00 H new ATOM 0 HB ILE A 450 5.739 5.626 3.205 1.00 0.00 H new ATOM 0 HG12 ILE A 450 4.459 5.830 0.455 1.00 0.00 H new ATOM 0 HG13 ILE A 450 3.830 4.897 1.800 1.00 0.00 H new ATOM 0 HG21 ILE A 450 6.168 7.787 2.099 1.00 0.00 H new ATOM 0 HG22 ILE A 450 7.641 6.792 2.189 1.00 0.00 H new ATOM 0 HG23 ILE A 450 6.752 6.928 0.654 1.00 0.00 H new ATOM 0 HD11 ILE A 450 2.643 7.031 1.582 1.00 0.00 H new ATOM 0 HD12 ILE A 450 3.539 6.971 3.119 1.00 0.00 H new ATOM 0 HD13 ILE A 450 4.177 7.917 1.754 1.00 0.00 H new ATOM 112 N ARG A 451 8.764 3.602 1.565 1.00 0.00 N ATOM 113 CA ARG A 451 10.086 3.264 2.085 1.00 0.00 C ATOM 114 C ARG A 451 9.977 2.330 3.296 1.00 0.00 C ATOM 115 O ARG A 451 9.905 1.109 3.139 1.00 0.00 O ATOM 116 CB ARG A 451 10.877 4.524 2.449 1.00 0.00 C ATOM 117 CG ARG A 451 11.154 5.452 1.283 1.00 0.00 C ATOM 118 CD ARG A 451 11.985 4.755 0.229 1.00 0.00 C ATOM 119 NE ARG A 451 12.524 5.690 -0.759 1.00 0.00 N ATOM 120 CZ ARG A 451 13.465 5.367 -1.647 1.00 0.00 C ATOM 121 NH1 ARG A 451 13.925 4.123 -1.707 1.00 0.00 N ATOM 122 NH2 ARG A 451 13.944 6.279 -2.477 1.00 0.00 N ATOM 0 H ARG A 451 8.627 3.343 0.588 1.00 0.00 H new ATOM 0 HA ARG A 451 10.627 2.741 1.296 1.00 0.00 H new ATOM 0 HB2 ARG A 451 10.327 5.075 3.212 1.00 0.00 H new ATOM 0 HB3 ARG A 451 11.827 4.226 2.893 1.00 0.00 H new ATOM 0 HG2 ARG A 451 10.213 5.787 0.848 1.00 0.00 H new ATOM 0 HG3 ARG A 451 11.677 6.341 1.636 1.00 0.00 H new ATOM 0 HD2 ARG A 451 12.806 4.224 0.710 1.00 0.00 H new ATOM 0 HD3 ARG A 451 11.374 4.007 -0.277 1.00 0.00 H new ATOM 0 HE ARG A 451 12.159 6.643 -0.769 1.00 0.00 H new ATOM 0 HH11 ARG A 451 13.559 3.413 -1.073 1.00 0.00 H new ATOM 0 HH12 ARG A 451 14.645 3.878 -2.387 1.00 0.00 H new ATOM 0 HH21 ARG A 451 13.594 7.236 -2.440 1.00 0.00 H new ATOM 0 HH22 ARG A 451 14.664 6.025 -3.154 1.00 0.00 H new ATOM 136 N GLY A 452 9.944 2.906 4.491 1.00 0.00 N ATOM 137 CA GLY A 452 9.811 2.119 5.699 1.00 0.00 C ATOM 138 C GLY A 452 8.716 2.653 6.601 1.00 0.00 C ATOM 139 O GLY A 452 8.706 2.390 7.804 1.00 0.00 O ATOM 0 H GLY A 452 10.008 3.912 4.644 1.00 0.00 H new ATOM 0 HA2 GLY A 452 9.593 1.084 5.436 1.00 0.00 H new ATOM 0 HA3 GLY A 452 10.758 2.118 6.238 1.00 0.00 H new ATOM 143 N GLU A 453 7.797 3.408 6.009 1.00 0.00 N ATOM 144 CA GLU A 453 6.663 3.980 6.725 1.00 0.00 C ATOM 145 C GLU A 453 5.699 2.872 7.155 1.00 0.00 C ATOM 146 O GLU A 453 5.757 1.756 6.632 1.00 0.00 O ATOM 147 CB GLU A 453 5.956 5.004 5.822 1.00 0.00 C ATOM 148 CG GLU A 453 4.819 5.777 6.488 1.00 0.00 C ATOM 149 CD GLU A 453 5.252 6.491 7.753 1.00 0.00 C ATOM 150 OE1 GLU A 453 5.790 7.618 7.656 1.00 0.00 O ATOM 151 OE2 GLU A 453 5.052 5.939 8.854 1.00 0.00 O ATOM 0 H GLU A 453 7.818 3.641 5.016 1.00 0.00 H new ATOM 0 HA GLU A 453 7.015 4.487 7.623 1.00 0.00 H new ATOM 0 HB2 GLU A 453 6.696 5.717 5.459 1.00 0.00 H new ATOM 0 HB3 GLU A 453 5.559 4.484 4.950 1.00 0.00 H new ATOM 0 HG2 GLU A 453 4.421 6.507 5.783 1.00 0.00 H new ATOM 0 HG3 GLU A 453 4.008 5.088 6.725 1.00 0.00 H new ATOM 158 N ALA A 454 4.829 3.181 8.108 1.00 0.00 N ATOM 159 CA ALA A 454 3.863 2.218 8.617 1.00 0.00 C ATOM 160 C ALA A 454 2.917 1.731 7.519 1.00 0.00 C ATOM 161 O ALA A 454 2.803 2.343 6.454 1.00 0.00 O ATOM 162 CB ALA A 454 3.075 2.831 9.762 1.00 0.00 C ATOM 0 H ALA A 454 4.773 4.100 8.547 1.00 0.00 H new ATOM 0 HA ALA A 454 4.414 1.351 8.982 1.00 0.00 H new ATOM 0 HB1 ALA A 454 2.354 2.105 10.138 1.00 0.00 H new ATOM 0 HB2 ALA A 454 3.758 3.113 10.564 1.00 0.00 H new ATOM 0 HB3 ALA A 454 2.547 3.716 9.407 1.00 0.00 H new ATOM 168 N CYS A 455 2.236 0.624 7.794 1.00 0.00 N ATOM 169 CA CYS A 455 1.327 0.019 6.832 1.00 0.00 C ATOM 170 C CYS A 455 0.139 0.942 6.541 1.00 0.00 C ATOM 171 O CYS A 455 -0.483 1.464 7.459 1.00 0.00 O ATOM 172 CB CYS A 455 0.824 -1.313 7.363 1.00 0.00 C ATOM 173 SG CYS A 455 -0.032 -2.309 6.117 1.00 0.00 S ATOM 0 H CYS A 455 2.298 0.126 8.682 1.00 0.00 H new ATOM 0 HA CYS A 455 1.873 -0.141 5.902 1.00 0.00 H new ATOM 0 HB2 CYS A 455 1.668 -1.881 7.754 1.00 0.00 H new ATOM 0 HB3 CYS A 455 0.148 -1.130 8.198 1.00 0.00 H new ATOM 0 HG CYS A 455 0.685 -3.355 5.830 1.00 0.00 H new ATOM 178 N PRO A 456 -0.182 1.156 5.256 1.00 0.00 N ATOM 179 CA PRO A 456 -1.298 2.010 4.847 1.00 0.00 C ATOM 180 C PRO A 456 -2.643 1.279 4.822 1.00 0.00 C ATOM 181 O PRO A 456 -3.598 1.744 4.199 1.00 0.00 O ATOM 182 CB PRO A 456 -0.896 2.413 3.434 1.00 0.00 C ATOM 183 CG PRO A 456 -0.169 1.225 2.909 1.00 0.00 C ATOM 184 CD PRO A 456 0.548 0.618 4.089 1.00 0.00 C ATOM 0 HA PRO A 456 -1.452 2.839 5.538 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -1.768 2.648 2.824 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -0.261 3.299 3.438 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -0.861 0.510 2.464 1.00 0.00 H new ATOM 0 HG3 PRO A 456 0.537 1.513 2.130 1.00 0.00 H new ATOM 0 HD2 PRO A 456 0.513 -0.471 4.062 1.00 0.00 H new ATOM 0 HD3 PRO A 456 1.600 0.903 4.108 1.00 0.00 H new ATOM 192 N LEU A 457 -2.718 0.142 5.490 1.00 0.00 N ATOM 193 CA LEU A 457 -3.959 -0.617 5.547 1.00 0.00 C ATOM 194 C LEU A 457 -4.818 -0.121 6.704 1.00 0.00 C ATOM 195 O LEU A 457 -4.296 0.444 7.664 1.00 0.00 O ATOM 196 CB LEU A 457 -3.669 -2.116 5.682 1.00 0.00 C ATOM 197 CG LEU A 457 -3.011 -2.762 4.459 1.00 0.00 C ATOM 198 CD1 LEU A 457 -2.805 -4.251 4.690 1.00 0.00 C ATOM 199 CD2 LEU A 457 -3.858 -2.528 3.215 1.00 0.00 C ATOM 0 H LEU A 457 -1.940 -0.276 5.999 1.00 0.00 H new ATOM 0 HA LEU A 457 -4.509 -0.466 4.618 1.00 0.00 H new ATOM 0 HB2 LEU A 457 -3.023 -2.269 6.546 1.00 0.00 H new ATOM 0 HB3 LEU A 457 -4.605 -2.635 5.888 1.00 0.00 H new ATOM 0 HG LEU A 457 -2.036 -2.299 4.306 1.00 0.00 H new ATOM 0 HD11 LEU A 457 -2.337 -4.694 3.811 1.00 0.00 H new ATOM 0 HD12 LEU A 457 -2.162 -4.399 5.558 1.00 0.00 H new ATOM 0 HD13 LEU A 457 -3.769 -4.728 4.867 1.00 0.00 H new ATOM 0 HD21 LEU A 457 -3.377 -2.993 2.355 1.00 0.00 H new ATOM 0 HD22 LEU A 457 -4.846 -2.966 3.359 1.00 0.00 H new ATOM 0 HD23 LEU A 457 -3.959 -1.457 3.039 1.00 0.00 H new ATOM 211 N PRO A 458 -6.149 -0.315 6.625 1.00 0.00 N ATOM 212 CA PRO A 458 -6.800 -1.036 5.534 1.00 0.00 C ATOM 213 C PRO A 458 -7.200 -0.141 4.361 1.00 0.00 C ATOM 214 O PRO A 458 -7.993 -0.539 3.508 1.00 0.00 O ATOM 215 CB PRO A 458 -8.042 -1.618 6.209 1.00 0.00 C ATOM 216 CG PRO A 458 -8.340 -0.725 7.378 1.00 0.00 C ATOM 217 CD PRO A 458 -7.133 0.158 7.610 1.00 0.00 C ATOM 0 HA PRO A 458 -6.135 -1.775 5.088 1.00 0.00 H new ATOM 0 HB2 PRO A 458 -8.884 -1.647 5.517 1.00 0.00 H new ATOM 0 HB3 PRO A 458 -7.863 -2.642 6.537 1.00 0.00 H new ATOM 0 HG2 PRO A 458 -9.224 -0.118 7.179 1.00 0.00 H new ATOM 0 HG3 PRO A 458 -8.554 -1.319 8.267 1.00 0.00 H new ATOM 0 HD2 PRO A 458 -7.374 1.210 7.459 1.00 0.00 H new ATOM 0 HD3 PRO A 458 -6.757 0.060 8.628 1.00 0.00 H new ATOM 225 N HIS A 459 -6.643 1.061 4.321 1.00 0.00 N ATOM 226 CA HIS A 459 -6.938 2.007 3.247 1.00 0.00 C ATOM 227 C HIS A 459 -6.359 1.536 1.921 1.00 0.00 C ATOM 228 O HIS A 459 -7.002 1.659 0.878 1.00 0.00 O ATOM 229 CB HIS A 459 -6.376 3.389 3.571 1.00 0.00 C ATOM 230 CG HIS A 459 -7.036 4.050 4.731 1.00 0.00 C ATOM 231 ND1 HIS A 459 -8.000 5.009 4.558 1.00 0.00 N ATOM 232 CD2 HIS A 459 -6.847 3.847 6.058 1.00 0.00 C ATOM 233 CE1 HIS A 459 -8.372 5.371 5.773 1.00 0.00 C ATOM 234 NE2 HIS A 459 -7.698 4.694 6.716 1.00 0.00 N ATOM 0 H HIS A 459 -5.984 1.407 5.018 1.00 0.00 H new ATOM 0 HA HIS A 459 -8.023 2.066 3.161 1.00 0.00 H new ATOM 0 HB2 HIS A 459 -5.309 3.298 3.775 1.00 0.00 H new ATOM 0 HB3 HIS A 459 -6.479 4.028 2.694 1.00 0.00 H new ATOM 0 HD2 HIS A 459 -6.157 3.150 6.510 1.00 0.00 H new ATOM 0 HE1 HIS A 459 -9.124 6.118 5.981 1.00 0.00 H new ATOM 0 HE2 HIS A 459 -7.800 4.792 7.726 1.00 0.00 H new ATOM 242 N ARG A 460 -5.126 1.039 1.988 1.00 0.00 N ATOM 243 CA ARG A 460 -4.414 0.484 0.836 1.00 0.00 C ATOM 244 C ARG A 460 -3.965 1.590 -0.120 1.00 0.00 C ATOM 245 O ARG A 460 -4.774 2.387 -0.601 1.00 0.00 O ATOM 246 CB ARG A 460 -5.280 -0.546 0.101 1.00 0.00 C ATOM 247 CG ARG A 460 -4.518 -1.384 -0.907 1.00 0.00 C ATOM 248 CD ARG A 460 -5.415 -2.415 -1.563 1.00 0.00 C ATOM 249 NE ARG A 460 -4.641 -3.458 -2.228 1.00 0.00 N ATOM 250 CZ ARG A 460 -4.859 -4.762 -2.059 1.00 0.00 C ATOM 251 NH1 ARG A 460 -5.860 -5.180 -1.289 1.00 0.00 N ATOM 252 NH2 ARG A 460 -4.101 -5.647 -2.687 1.00 0.00 N ATOM 0 H ARG A 460 -4.586 1.009 2.853 1.00 0.00 H new ATOM 0 HA ARG A 460 -3.524 -0.022 1.209 1.00 0.00 H new ATOM 0 HB2 ARG A 460 -5.741 -1.208 0.834 1.00 0.00 H new ATOM 0 HB3 ARG A 460 -6.089 -0.026 -0.412 1.00 0.00 H new ATOM 0 HG2 ARG A 460 -4.088 -0.735 -1.670 1.00 0.00 H new ATOM 0 HG3 ARG A 460 -3.687 -1.886 -0.411 1.00 0.00 H new ATOM 0 HD2 ARG A 460 -6.062 -2.866 -0.811 1.00 0.00 H new ATOM 0 HD3 ARG A 460 -6.064 -1.924 -2.289 1.00 0.00 H new ATOM 0 HE ARG A 460 -3.891 -3.173 -2.858 1.00 0.00 H new ATOM 0 HH11 ARG A 460 -6.464 -4.502 -0.825 1.00 0.00 H new ATOM 0 HH12 ARG A 460 -6.023 -6.179 -1.162 1.00 0.00 H new ATOM 0 HH21 ARG A 460 -3.350 -5.331 -3.300 1.00 0.00 H new ATOM 0 HH22 ARG A 460 -4.268 -6.645 -2.557 1.00 0.00 H new ATOM 266 N LEU A 461 -2.668 1.642 -0.378 1.00 0.00 N ATOM 267 CA LEU A 461 -2.120 2.634 -1.290 1.00 0.00 C ATOM 268 C LEU A 461 -2.117 2.107 -2.712 1.00 0.00 C ATOM 269 O LEU A 461 -1.559 1.044 -2.986 1.00 0.00 O ATOM 270 CB LEU A 461 -0.696 3.033 -0.894 1.00 0.00 C ATOM 271 CG LEU A 461 -0.558 3.746 0.456 1.00 0.00 C ATOM 272 CD1 LEU A 461 0.861 4.257 0.639 1.00 0.00 C ATOM 273 CD2 LEU A 461 -1.559 4.885 0.577 1.00 0.00 C ATOM 0 H LEU A 461 -1.977 1.012 0.029 1.00 0.00 H new ATOM 0 HA LEU A 461 -2.757 3.516 -1.230 1.00 0.00 H new ATOM 0 HB2 LEU A 461 -0.079 2.135 -0.875 1.00 0.00 H new ATOM 0 HB3 LEU A 461 -0.291 3.682 -1.670 1.00 0.00 H new ATOM 0 HG LEU A 461 -0.774 3.027 1.246 1.00 0.00 H new ATOM 0 HD11 LEU A 461 0.945 4.761 1.602 1.00 0.00 H new ATOM 0 HD12 LEU A 461 1.557 3.418 0.607 1.00 0.00 H new ATOM 0 HD13 LEU A 461 1.101 4.958 -0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 461 -1.439 5.373 1.544 1.00 0.00 H new ATOM 0 HD22 LEU A 461 -1.385 5.609 -0.219 1.00 0.00 H new ATOM 0 HD23 LEU A 461 -2.571 4.490 0.493 1.00 0.00 H new ATOM 285 N ASN A 462 -2.745 2.851 -3.609 1.00 0.00 N ATOM 286 CA ASN A 462 -2.757 2.499 -5.018 1.00 0.00 C ATOM 287 C ASN A 462 -1.480 2.991 -5.691 1.00 0.00 C ATOM 288 O ASN A 462 -0.564 3.466 -5.017 1.00 0.00 O ATOM 289 CB ASN A 462 -4.005 3.064 -5.716 1.00 0.00 C ATOM 290 CG ASN A 462 -4.091 4.579 -5.668 1.00 0.00 C ATOM 291 OD1 ASN A 462 -4.567 5.151 -4.694 1.00 0.00 O ATOM 292 ND2 ASN A 462 -3.674 5.246 -6.731 1.00 0.00 N ATOM 0 H ASN A 462 -3.255 3.705 -3.384 1.00 0.00 H new ATOM 0 HA ASN A 462 -2.796 1.413 -5.105 1.00 0.00 H new ATOM 0 HB2 ASN A 462 -4.007 2.741 -6.757 1.00 0.00 H new ATOM 0 HB3 ASN A 462 -4.895 2.642 -5.249 1.00 0.00 H new ATOM 0 HD21 ASN A 462 -3.744 6.263 -6.755 1.00 0.00 H new ATOM 0 HD22 ASN A 462 -3.282 4.743 -7.527 1.00 0.00 H new ATOM 299 N SER A 463 -1.440 2.888 -7.011 1.00 0.00 N ATOM 300 CA SER A 463 -0.248 3.179 -7.804 1.00 0.00 C ATOM 301 C SER A 463 0.383 4.540 -7.478 1.00 0.00 C ATOM 302 O SER A 463 1.608 4.671 -7.438 1.00 0.00 O ATOM 303 CB SER A 463 -0.634 3.127 -9.280 1.00 0.00 C ATOM 304 OG SER A 463 -1.878 3.671 -9.485 1.00 0.00 O ATOM 0 H SER A 463 -2.241 2.597 -7.571 1.00 0.00 H new ATOM 0 HA SER A 463 0.506 2.430 -7.561 1.00 0.00 H new ATOM 0 HB2 SER A 463 0.105 3.668 -9.872 1.00 0.00 H new ATOM 0 HB3 SER A 463 -0.624 2.093 -9.625 1.00 0.00 H new ATOM 0 HG SER A 463 -2.101 3.627 -10.438 1.00 0.00 H new ATOM 310 N LEU A 464 -0.449 5.543 -7.230 1.00 0.00 N ATOM 311 CA LEU A 464 0.046 6.902 -7.025 1.00 0.00 C ATOM 312 C LEU A 464 0.359 7.180 -5.553 1.00 0.00 C ATOM 313 O LEU A 464 0.782 8.284 -5.193 1.00 0.00 O ATOM 314 CB LEU A 464 -0.961 7.920 -7.565 1.00 0.00 C ATOM 315 CG LEU A 464 -1.260 7.798 -9.067 1.00 0.00 C ATOM 316 CD1 LEU A 464 -2.233 8.876 -9.513 1.00 0.00 C ATOM 317 CD2 LEU A 464 0.030 7.876 -9.876 1.00 0.00 C ATOM 0 H LEU A 464 -1.462 5.445 -7.166 1.00 0.00 H new ATOM 0 HA LEU A 464 0.980 7.000 -7.578 1.00 0.00 H new ATOM 0 HB2 LEU A 464 -1.895 7.813 -7.013 1.00 0.00 H new ATOM 0 HB3 LEU A 464 -0.585 8.923 -7.364 1.00 0.00 H new ATOM 0 HG LEU A 464 -1.722 6.827 -9.244 1.00 0.00 H new ATOM 0 HD11 LEU A 464 -2.430 8.770 -10.580 1.00 0.00 H new ATOM 0 HD12 LEU A 464 -3.167 8.775 -8.960 1.00 0.00 H new ATOM 0 HD13 LEU A 464 -1.802 9.858 -9.320 1.00 0.00 H new ATOM 0 HD21 LEU A 464 -0.200 7.788 -10.938 1.00 0.00 H new ATOM 0 HD22 LEU A 464 0.519 8.832 -9.689 1.00 0.00 H new ATOM 0 HD23 LEU A 464 0.695 7.064 -9.580 1.00 0.00 H new ATOM 329 N GLY A 465 0.159 6.182 -4.703 1.00 0.00 N ATOM 330 CA GLY A 465 0.544 6.306 -3.307 1.00 0.00 C ATOM 331 C GLY A 465 -0.534 6.899 -2.424 1.00 0.00 C ATOM 332 O GLY A 465 -0.236 7.416 -1.350 1.00 0.00 O ATOM 0 H GLY A 465 -0.263 5.288 -4.953 1.00 0.00 H new ATOM 0 HA2 GLY A 465 0.812 5.321 -2.925 1.00 0.00 H new ATOM 0 HA3 GLY A 465 1.437 6.927 -3.240 1.00 0.00 H new ATOM 336 N GLY A 466 -1.774 6.821 -2.866 1.00 0.00 N ATOM 337 CA GLY A 466 -2.881 7.290 -2.059 1.00 0.00 C ATOM 338 C GLY A 466 -3.864 6.176 -1.788 1.00 0.00 C ATOM 339 O GLY A 466 -3.593 5.027 -2.109 1.00 0.00 O ATOM 0 H GLY A 466 -2.038 6.439 -3.774 1.00 0.00 H new ATOM 0 HA2 GLY A 466 -2.506 7.686 -1.115 1.00 0.00 H new ATOM 0 HA3 GLY A 466 -3.386 8.109 -2.570 1.00 0.00 H new ATOM 343 N CYS A 467 -4.998 6.499 -1.196 1.00 0.00 N ATOM 344 CA CYS A 467 -6.040 5.510 -0.999 1.00 0.00 C ATOM 345 C CYS A 467 -7.334 6.037 -1.589 1.00 0.00 C ATOM 346 O CYS A 467 -7.802 7.105 -1.202 1.00 0.00 O ATOM 347 CB CYS A 467 -6.209 5.141 0.489 1.00 0.00 C ATOM 348 SG CYS A 467 -6.677 6.510 1.606 1.00 0.00 S ATOM 0 H CYS A 467 -5.220 7.431 -0.846 1.00 0.00 H new ATOM 0 HA CYS A 467 -5.756 4.591 -1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 467 -6.966 4.361 0.566 1.00 0.00 H new ATOM 0 HB3 CYS A 467 -5.272 4.712 0.845 1.00 0.00 H new ATOM 0 HG CYS A 467 -7.171 6.023 2.705 1.00 0.00 H new ATOM 353 N ARG A 468 -7.891 5.294 -2.542 1.00 0.00 N ATOM 354 CA ARG A 468 -9.070 5.731 -3.291 1.00 0.00 C ATOM 355 C ARG A 468 -10.211 6.150 -2.362 1.00 0.00 C ATOM 356 O ARG A 468 -10.994 7.041 -2.689 1.00 0.00 O ATOM 357 CB ARG A 468 -9.532 4.610 -4.224 1.00 0.00 C ATOM 358 CG ARG A 468 -10.700 4.994 -5.116 1.00 0.00 C ATOM 359 CD ARG A 468 -10.345 6.132 -6.061 1.00 0.00 C ATOM 360 NE ARG A 468 -9.355 5.729 -7.057 1.00 0.00 N ATOM 361 CZ ARG A 468 -9.253 6.280 -8.264 1.00 0.00 C ATOM 362 NH1 ARG A 468 -10.067 7.270 -8.620 1.00 0.00 N ATOM 363 NH2 ARG A 468 -8.328 5.850 -9.112 1.00 0.00 N ATOM 0 H ARG A 468 -7.541 4.376 -2.817 1.00 0.00 H new ATOM 0 HA ARG A 468 -8.790 6.605 -3.879 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -8.694 4.304 -4.851 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -9.815 3.745 -3.624 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -11.014 4.126 -5.696 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -11.548 5.288 -4.497 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -11.247 6.478 -6.566 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -9.959 6.973 -5.486 1.00 0.00 H new ATOM 0 HE ARG A 468 -8.704 4.982 -6.813 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -10.773 7.610 -7.967 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -9.985 7.689 -9.546 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -7.696 5.098 -8.839 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -8.249 6.272 -10.037 1.00 0.00 H new ATOM 377 N CYS A 469 -10.288 5.518 -1.199 1.00 0.00 N ATOM 378 CA CYS A 469 -11.302 5.852 -0.210 1.00 0.00 C ATOM 379 C CYS A 469 -11.138 7.266 0.333 1.00 0.00 C ATOM 380 O CYS A 469 -12.101 7.873 0.796 1.00 0.00 O ATOM 381 CB CYS A 469 -11.248 4.883 0.961 1.00 0.00 C ATOM 382 SG CYS A 469 -9.582 4.288 1.386 1.00 0.00 S ATOM 0 H CYS A 469 -9.657 4.768 -0.917 1.00 0.00 H new ATOM 0 HA CYS A 469 -12.262 5.782 -0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 469 -11.679 5.369 1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 469 -11.878 4.023 0.732 1.00 0.00 H new ATOM 0 HG CYS A 469 -8.751 5.288 1.388 1.00 0.00 H new ATOM 387 N GLY A 470 -9.924 7.788 0.273 1.00 0.00 N ATOM 388 CA GLY A 470 -9.627 9.026 0.946 1.00 0.00 C ATOM 389 C GLY A 470 -8.729 8.795 2.138 1.00 0.00 C ATOM 390 O GLY A 470 -8.878 7.788 2.832 1.00 0.00 O ATOM 0 H GLY A 470 -9.140 7.373 -0.231 1.00 0.00 H new ATOM 0 HA2 GLY A 470 -9.145 9.714 0.252 1.00 0.00 H new ATOM 0 HA3 GLY A 470 -10.554 9.498 1.271 1.00 0.00 H new ATOM 394 N LYS A 471 -7.714 9.637 2.242 1.00 0.00 N ATOM 395 CA LYS A 471 -6.846 9.807 3.432 1.00 0.00 C ATOM 396 C LYS A 471 -5.440 10.195 2.989 1.00 0.00 C ATOM 397 O LYS A 471 -4.961 11.294 3.267 1.00 0.00 O ATOM 398 CB LYS A 471 -6.727 8.551 4.308 1.00 0.00 C ATOM 399 CG LYS A 471 -6.085 8.828 5.661 1.00 0.00 C ATOM 400 CD LYS A 471 -5.788 7.553 6.423 1.00 0.00 C ATOM 401 CE LYS A 471 -5.375 7.844 7.857 1.00 0.00 C ATOM 402 NZ LYS A 471 -4.229 8.793 7.937 1.00 0.00 N ATOM 0 H LYS A 471 -7.448 10.255 1.475 1.00 0.00 H new ATOM 0 HA LYS A 471 -7.321 10.584 4.031 1.00 0.00 H new ATOM 0 HB2 LYS A 471 -7.719 8.127 4.463 1.00 0.00 H new ATOM 0 HB3 LYS A 471 -6.139 7.801 3.780 1.00 0.00 H new ATOM 0 HG2 LYS A 471 -5.160 9.386 5.515 1.00 0.00 H new ATOM 0 HG3 LYS A 471 -6.748 9.458 6.254 1.00 0.00 H new ATOM 0 HD2 LYS A 471 -6.670 6.912 6.420 1.00 0.00 H new ATOM 0 HD3 LYS A 471 -4.993 7.003 5.919 1.00 0.00 H new ATOM 0 HE2 LYS A 471 -6.225 8.258 8.400 1.00 0.00 H new ATOM 0 HE3 LYS A 471 -5.105 6.911 8.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 471 -3.898 8.855 8.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 471 -3.454 8.454 7.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 471 -4.534 9.734 7.615 1.00 0.00 H new ATOM 416 N TYR A 472 -4.786 9.272 2.296 1.00 0.00 N ATOM 417 CA TYR A 472 -3.417 9.469 1.855 1.00 0.00 C ATOM 418 C TYR A 472 -3.379 10.218 0.529 1.00 0.00 C ATOM 419 O TYR A 472 -4.104 9.872 -0.408 1.00 0.00 O ATOM 420 CB TYR A 472 -2.696 8.125 1.729 1.00 0.00 C ATOM 421 CG TYR A 472 -2.320 7.510 3.060 1.00 0.00 C ATOM 422 CD1 TYR A 472 -1.166 7.910 3.722 1.00 0.00 C ATOM 423 CD2 TYR A 472 -3.114 6.538 3.655 1.00 0.00 C ATOM 424 CE1 TYR A 472 -0.815 7.359 4.938 1.00 0.00 C ATOM 425 CE2 TYR A 472 -2.768 5.980 4.873 1.00 0.00 C ATOM 426 CZ TYR A 472 -1.616 6.397 5.511 1.00 0.00 C ATOM 427 OH TYR A 472 -1.271 5.858 6.725 1.00 0.00 O ATOM 0 H TYR A 472 -5.188 8.374 2.027 1.00 0.00 H new ATOM 0 HA TYR A 472 -2.902 10.071 2.603 1.00 0.00 H new ATOM 0 HB2 TYR A 472 -3.335 7.429 1.185 1.00 0.00 H new ATOM 0 HB3 TYR A 472 -1.793 8.261 1.134 1.00 0.00 H new ATOM 0 HD1 TYR A 472 -0.533 8.664 3.278 1.00 0.00 H new ATOM 0 HD2 TYR A 472 -4.016 6.212 3.159 1.00 0.00 H new ATOM 0 HE1 TYR A 472 0.086 7.682 5.439 1.00 0.00 H new ATOM 0 HE2 TYR A 472 -3.395 5.223 5.322 1.00 0.00 H new ATOM 0 HH TYR A 472 -1.941 5.194 6.991 1.00 0.00 H new ATOM 437 N PRO A 473 -2.542 11.260 0.446 1.00 0.00 N ATOM 438 CA PRO A 473 -2.410 12.082 -0.755 1.00 0.00 C ATOM 439 C PRO A 473 -1.569 11.415 -1.841 1.00 0.00 C ATOM 440 O PRO A 473 -0.704 10.585 -1.555 1.00 0.00 O ATOM 441 CB PRO A 473 -1.714 13.338 -0.237 1.00 0.00 C ATOM 442 CG PRO A 473 -0.900 12.873 0.920 1.00 0.00 C ATOM 443 CD PRO A 473 -1.656 11.724 1.534 1.00 0.00 C ATOM 0 HA PRO A 473 -3.374 12.268 -1.228 1.00 0.00 H new ATOM 0 HB2 PRO A 473 -1.087 13.788 -1.006 1.00 0.00 H new ATOM 0 HB3 PRO A 473 -2.438 14.094 0.067 1.00 0.00 H new ATOM 0 HG2 PRO A 473 0.092 12.557 0.596 1.00 0.00 H new ATOM 0 HG3 PRO A 473 -0.758 13.676 1.643 1.00 0.00 H new ATOM 0 HD2 PRO A 473 -0.982 10.934 1.865 1.00 0.00 H new ATOM 0 HD3 PRO A 473 -2.227 12.042 2.406 1.00 0.00 H new ATOM 451 N ASN A 474 -1.834 11.784 -3.088 1.00 0.00 N ATOM 452 CA ASN A 474 -1.068 11.276 -4.222 1.00 0.00 C ATOM 453 C ASN A 474 0.331 11.874 -4.216 1.00 0.00 C ATOM 454 O ASN A 474 0.535 13.016 -4.635 1.00 0.00 O ATOM 455 CB ASN A 474 -1.769 11.589 -5.553 1.00 0.00 C ATOM 456 CG ASN A 474 -2.966 10.699 -5.831 1.00 0.00 C ATOM 457 OD1 ASN A 474 -3.652 10.265 -4.790 1.00 0.00 O flip ATOM 458 ND2 ASN A 474 -3.282 10.410 -6.984 1.00 0.00 N flip ATOM 0 H ASN A 474 -2.576 12.436 -3.341 1.00 0.00 H new ATOM 0 HA ASN A 474 -0.998 10.193 -4.124 1.00 0.00 H new ATOM 0 HB2 ASN A 474 -2.094 12.630 -5.548 1.00 0.00 H new ATOM 0 HB3 ASN A 474 -1.051 11.483 -6.366 1.00 0.00 H new ATOM 0 HD21 ASN A 474 -2.731 10.761 -7.767 1.00 0.00 H new ATOM 0 HD22 ASN A 474 -4.095 9.819 -7.157 1.00 0.00 H new ATOM 465 N LEU A 475 1.286 11.109 -3.712 1.00 0.00 N ATOM 466 CA LEU A 475 2.660 11.584 -3.583 1.00 0.00 C ATOM 467 C LEU A 475 3.558 10.990 -4.663 1.00 0.00 C ATOM 468 O LEU A 475 4.566 11.587 -5.033 1.00 0.00 O ATOM 469 CB LEU A 475 3.206 11.241 -2.194 1.00 0.00 C ATOM 470 CG LEU A 475 2.442 11.870 -1.024 1.00 0.00 C ATOM 471 CD1 LEU A 475 3.056 11.457 0.304 1.00 0.00 C ATOM 472 CD2 LEU A 475 2.406 13.389 -1.155 1.00 0.00 C ATOM 0 H LEU A 475 1.138 10.155 -3.384 1.00 0.00 H new ATOM 0 HA LEU A 475 2.655 12.667 -3.710 1.00 0.00 H new ATOM 0 HB2 LEU A 475 3.197 10.158 -2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 475 4.247 11.559 -2.141 1.00 0.00 H new ATOM 0 HG LEU A 475 1.416 11.503 -1.052 1.00 0.00 H new ATOM 0 HD11 LEU A 475 2.498 11.915 1.121 1.00 0.00 H new ATOM 0 HD12 LEU A 475 3.017 10.372 0.401 1.00 0.00 H new ATOM 0 HD13 LEU A 475 4.094 11.788 0.343 1.00 0.00 H new ATOM 0 HD21 LEU A 475 1.859 13.814 -0.314 1.00 0.00 H new ATOM 0 HD22 LEU A 475 3.424 13.778 -1.159 1.00 0.00 H new ATOM 0 HD23 LEU A 475 1.909 13.662 -2.086 1.00 0.00 H new ATOM 484 N LYS A 476 3.193 9.803 -5.145 1.00 0.00 N ATOM 485 CA LYS A 476 3.922 9.120 -6.220 1.00 0.00 C ATOM 486 C LYS A 476 5.363 8.752 -5.831 1.00 0.00 C ATOM 487 O LYS A 476 6.127 8.271 -6.665 1.00 0.00 O ATOM 488 CB LYS A 476 3.929 9.966 -7.499 1.00 0.00 C ATOM 489 CG LYS A 476 2.556 10.116 -8.137 1.00 0.00 C ATOM 490 CD LYS A 476 2.575 11.051 -9.341 1.00 0.00 C ATOM 491 CE LYS A 476 3.456 10.529 -10.473 1.00 0.00 C ATOM 492 NZ LYS A 476 4.902 10.803 -10.249 1.00 0.00 N ATOM 0 H LYS A 476 2.384 9.285 -4.803 1.00 0.00 H new ATOM 0 HA LYS A 476 3.388 8.187 -6.402 1.00 0.00 H new ATOM 0 HB2 LYS A 476 4.323 10.956 -7.268 1.00 0.00 H new ATOM 0 HB3 LYS A 476 4.608 9.513 -8.221 1.00 0.00 H new ATOM 0 HG2 LYS A 476 2.193 9.136 -8.447 1.00 0.00 H new ATOM 0 HG3 LYS A 476 1.853 10.496 -7.396 1.00 0.00 H new ATOM 0 HD2 LYS A 476 1.558 11.185 -9.709 1.00 0.00 H new ATOM 0 HD3 LYS A 476 2.933 12.032 -9.029 1.00 0.00 H new ATOM 0 HE2 LYS A 476 3.306 9.455 -10.578 1.00 0.00 H new ATOM 0 HE3 LYS A 476 3.145 10.988 -11.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 476 5.316 11.211 -11.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 476 5.010 11.474 -9.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 476 5.392 9.915 -10.016 1.00 0.00 H new ATOM 506 N LYS A 477 5.723 8.957 -4.567 1.00 0.00 N ATOM 507 CA LYS A 477 7.077 8.658 -4.099 1.00 0.00 C ATOM 508 C LYS A 477 7.356 7.156 -4.157 1.00 0.00 C ATOM 509 O LYS A 477 6.429 6.347 -4.043 1.00 0.00 O ATOM 510 CB LYS A 477 7.290 9.191 -2.672 1.00 0.00 C ATOM 511 CG LYS A 477 7.159 10.707 -2.560 1.00 0.00 C ATOM 512 CD LYS A 477 7.611 11.217 -1.199 1.00 0.00 C ATOM 513 CE LYS A 477 6.755 10.664 -0.073 1.00 0.00 C ATOM 514 NZ LYS A 477 7.206 11.155 1.254 1.00 0.00 N ATOM 0 H LYS A 477 5.100 9.327 -3.849 1.00 0.00 H new ATOM 0 HA LYS A 477 7.781 9.161 -4.763 1.00 0.00 H new ATOM 0 HB2 LYS A 477 6.566 8.722 -2.006 1.00 0.00 H new ATOM 0 HB3 LYS A 477 8.280 8.894 -2.326 1.00 0.00 H new ATOM 0 HG2 LYS A 477 7.753 11.181 -3.341 1.00 0.00 H new ATOM 0 HG3 LYS A 477 6.122 10.995 -2.729 1.00 0.00 H new ATOM 0 HD2 LYS A 477 8.652 10.938 -1.034 1.00 0.00 H new ATOM 0 HD3 LYS A 477 7.567 12.306 -1.187 1.00 0.00 H new ATOM 0 HE2 LYS A 477 5.715 10.950 -0.232 1.00 0.00 H new ATOM 0 HE3 LYS A 477 6.792 9.575 -0.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 477 6.597 10.756 1.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 477 8.190 10.860 1.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 477 7.147 12.193 1.279 1.00 0.00 H new ATOM 528 N PRO A 478 8.637 6.775 -4.363 1.00 0.00 N ATOM 529 CA PRO A 478 9.066 5.369 -4.420 1.00 0.00 C ATOM 530 C PRO A 478 8.573 4.551 -3.225 1.00 0.00 C ATOM 531 O PRO A 478 8.485 5.055 -2.101 1.00 0.00 O ATOM 532 CB PRO A 478 10.598 5.443 -4.418 1.00 0.00 C ATOM 533 CG PRO A 478 10.942 6.868 -4.127 1.00 0.00 C ATOM 534 CD PRO A 478 9.772 7.687 -4.581 1.00 0.00 C ATOM 0 HA PRO A 478 8.655 4.868 -5.297 1.00 0.00 H new ATOM 0 HB2 PRO A 478 11.020 4.778 -3.664 1.00 0.00 H new ATOM 0 HB3 PRO A 478 11.005 5.132 -5.380 1.00 0.00 H new ATOM 0 HG2 PRO A 478 11.128 7.013 -3.063 1.00 0.00 H new ATOM 0 HG3 PRO A 478 11.850 7.163 -4.652 1.00 0.00 H new ATOM 0 HD2 PRO A 478 9.671 8.605 -4.002 1.00 0.00 H new ATOM 0 HD3 PRO A 478 9.863 7.978 -5.627 1.00 0.00 H new ATOM 542 N THR A 479 8.269 3.280 -3.465 1.00 0.00 N ATOM 543 CA THR A 479 7.625 2.450 -2.458 1.00 0.00 C ATOM 544 C THR A 479 8.099 1.003 -2.524 1.00 0.00 C ATOM 545 O THR A 479 8.550 0.533 -3.569 1.00 0.00 O ATOM 546 CB THR A 479 6.096 2.487 -2.635 1.00 0.00 C ATOM 547 OG1 THR A 479 5.776 2.585 -4.027 1.00 0.00 O ATOM 548 CG2 THR A 479 5.491 3.656 -1.874 1.00 0.00 C ATOM 0 H THR A 479 8.459 2.804 -4.347 1.00 0.00 H new ATOM 0 HA THR A 479 7.899 2.856 -1.485 1.00 0.00 H new ATOM 0 HB THR A 479 5.675 1.566 -2.231 1.00 0.00 H new ATOM 0 HG1 THR A 479 5.533 1.700 -4.370 1.00 0.00 H new ATOM 0 HG21 THR A 479 4.410 3.661 -2.014 1.00 0.00 H new ATOM 0 HG22 THR A 479 5.719 3.556 -0.813 1.00 0.00 H new ATOM 0 HG23 THR A 479 5.910 4.590 -2.249 1.00 0.00 H new ATOM 556 N VAL A 480 8.012 0.307 -1.399 1.00 0.00 N ATOM 557 CA VAL A 480 8.331 -1.107 -1.346 1.00 0.00 C ATOM 558 C VAL A 480 7.053 -1.909 -1.505 1.00 0.00 C ATOM 559 O VAL A 480 6.048 -1.620 -0.850 1.00 0.00 O ATOM 560 CB VAL A 480 9.022 -1.490 -0.018 1.00 0.00 C ATOM 561 CG1 VAL A 480 9.430 -2.956 -0.022 1.00 0.00 C ATOM 562 CG2 VAL A 480 10.232 -0.604 0.235 1.00 0.00 C ATOM 0 H VAL A 480 7.721 0.705 -0.506 1.00 0.00 H new ATOM 0 HA VAL A 480 9.025 -1.331 -2.156 1.00 0.00 H new ATOM 0 HB VAL A 480 8.306 -1.336 0.790 1.00 0.00 H new ATOM 0 HG11 VAL A 480 9.914 -3.201 0.923 1.00 0.00 H new ATOM 0 HG12 VAL A 480 8.545 -3.580 -0.149 1.00 0.00 H new ATOM 0 HG13 VAL A 480 10.123 -3.138 -0.843 1.00 0.00 H new ATOM 0 HG21 VAL A 480 10.703 -0.891 1.175 1.00 0.00 H new ATOM 0 HG22 VAL A 480 10.946 -0.722 -0.580 1.00 0.00 H new ATOM 0 HG23 VAL A 480 9.915 0.437 0.291 1.00 0.00 H new ATOM 572 N TRP A 481 7.082 -2.903 -2.376 1.00 0.00 N ATOM 573 CA TRP A 481 5.887 -3.662 -2.683 1.00 0.00 C ATOM 574 C TRP A 481 5.655 -4.776 -1.677 1.00 0.00 C ATOM 575 O TRP A 481 6.313 -5.818 -1.713 1.00 0.00 O ATOM 576 CB TRP A 481 5.958 -4.203 -4.107 1.00 0.00 C ATOM 577 CG TRP A 481 5.884 -3.100 -5.114 1.00 0.00 C ATOM 578 CD1 TRP A 481 6.865 -2.681 -5.963 1.00 0.00 C ATOM 579 CD2 TRP A 481 4.763 -2.248 -5.337 1.00 0.00 C ATOM 580 NE1 TRP A 481 6.413 -1.621 -6.710 1.00 0.00 N ATOM 581 CE2 TRP A 481 5.130 -1.331 -6.339 1.00 0.00 C ATOM 582 CE3 TRP A 481 3.489 -2.165 -4.776 1.00 0.00 C ATOM 583 CZ2 TRP A 481 4.260 -0.355 -6.804 1.00 0.00 C ATOM 584 CZ3 TRP A 481 2.625 -1.199 -5.235 1.00 0.00 C ATOM 585 CH2 TRP A 481 3.016 -0.296 -6.236 1.00 0.00 C ATOM 0 H TRP A 481 7.917 -3.201 -2.880 1.00 0.00 H new ATOM 0 HA TRP A 481 5.031 -2.990 -2.612 1.00 0.00 H new ATOM 0 HB2 TRP A 481 6.886 -4.758 -4.241 1.00 0.00 H new ATOM 0 HB3 TRP A 481 5.140 -4.904 -4.273 1.00 0.00 H new ATOM 0 HD1 TRP A 481 7.850 -3.117 -6.037 1.00 0.00 H new ATOM 0 HE1 TRP A 481 6.948 -1.130 -7.426 1.00 0.00 H new ATOM 0 HE3 TRP A 481 3.187 -2.847 -3.995 1.00 0.00 H new ATOM 0 HZ2 TRP A 481 4.553 0.332 -7.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 481 1.630 -1.134 -4.819 1.00 0.00 H new ATOM 0 HH2 TRP A 481 2.320 0.462 -6.565 1.00 0.00 H new ATOM 596 N ARG A 482 4.716 -4.531 -0.774 1.00 0.00 N ATOM 597 CA ARG A 482 4.338 -5.507 0.227 1.00 0.00 C ATOM 598 C ARG A 482 2.986 -6.110 -0.131 1.00 0.00 C ATOM 599 O ARG A 482 1.988 -5.395 -0.227 1.00 0.00 O ATOM 600 CB ARG A 482 4.291 -4.855 1.614 1.00 0.00 C ATOM 601 CG ARG A 482 5.643 -4.353 2.108 1.00 0.00 C ATOM 602 CD ARG A 482 6.623 -5.497 2.293 1.00 0.00 C ATOM 603 NE ARG A 482 7.910 -5.036 2.801 1.00 0.00 N ATOM 604 CZ ARG A 482 8.891 -5.854 3.180 1.00 0.00 C ATOM 605 NH1 ARG A 482 8.731 -7.171 3.113 1.00 0.00 N ATOM 606 NH2 ARG A 482 10.033 -5.358 3.627 1.00 0.00 N ATOM 0 H ARG A 482 4.199 -3.653 -0.718 1.00 0.00 H new ATOM 0 HA ARG A 482 5.082 -6.303 0.252 1.00 0.00 H new ATOM 0 HB2 ARG A 482 3.592 -4.019 1.588 1.00 0.00 H new ATOM 0 HB3 ARG A 482 3.899 -5.577 2.331 1.00 0.00 H new ATOM 0 HG2 ARG A 482 6.049 -3.635 1.395 1.00 0.00 H new ATOM 0 HG3 ARG A 482 5.514 -3.826 3.053 1.00 0.00 H new ATOM 0 HD2 ARG A 482 6.201 -6.228 2.983 1.00 0.00 H new ATOM 0 HD3 ARG A 482 6.770 -6.006 1.340 1.00 0.00 H new ATOM 0 HE ARG A 482 8.068 -4.031 2.870 1.00 0.00 H new ATOM 0 HH11 ARG A 482 7.853 -7.561 2.770 1.00 0.00 H new ATOM 0 HH12 ARG A 482 9.486 -7.792 3.405 1.00 0.00 H new ATOM 0 HH21 ARG A 482 10.164 -4.348 3.682 1.00 0.00 H new ATOM 0 HH22 ARG A 482 10.783 -5.986 3.917 1.00 0.00 H new ATOM 620 N ARG A 483 2.972 -7.418 -0.353 1.00 0.00 N ATOM 621 CA ARG A 483 1.764 -8.122 -0.770 1.00 0.00 C ATOM 622 C ARG A 483 0.627 -7.949 0.236 1.00 0.00 C ATOM 623 O ARG A 483 -0.281 -7.135 0.041 1.00 0.00 O ATOM 624 CB ARG A 483 2.067 -9.610 -0.968 1.00 0.00 C ATOM 625 CG ARG A 483 2.968 -9.894 -2.153 1.00 0.00 C ATOM 626 CD ARG A 483 3.428 -11.342 -2.176 1.00 0.00 C ATOM 627 NE ARG A 483 2.313 -12.283 -2.105 1.00 0.00 N ATOM 628 CZ ARG A 483 2.279 -13.447 -2.748 1.00 0.00 C ATOM 629 NH1 ARG A 483 3.252 -13.774 -3.587 1.00 0.00 N ATOM 630 NH2 ARG A 483 1.263 -14.276 -2.555 1.00 0.00 N ATOM 0 H ARG A 483 3.790 -8.018 -0.250 1.00 0.00 H new ATOM 0 HA ARG A 483 1.438 -7.686 -1.714 1.00 0.00 H new ATOM 0 HB2 ARG A 483 2.536 -10.000 -0.064 1.00 0.00 H new ATOM 0 HB3 ARG A 483 1.129 -10.149 -1.099 1.00 0.00 H new ATOM 0 HG2 ARG A 483 2.436 -9.667 -3.077 1.00 0.00 H new ATOM 0 HG3 ARG A 483 3.837 -9.237 -2.115 1.00 0.00 H new ATOM 0 HD2 ARG A 483 3.997 -11.525 -3.088 1.00 0.00 H new ATOM 0 HD3 ARG A 483 4.103 -11.519 -1.339 1.00 0.00 H new ATOM 0 HE ARG A 483 1.511 -12.032 -1.527 1.00 0.00 H new ATOM 0 HH11 ARG A 483 4.030 -13.132 -3.741 1.00 0.00 H new ATOM 0 HH12 ARG A 483 3.223 -14.667 -4.078 1.00 0.00 H new ATOM 0 HH21 ARG A 483 0.511 -14.021 -1.915 1.00 0.00 H new ATOM 0 HH22 ARG A 483 1.233 -15.169 -3.046 1.00 0.00 H new ATOM 644 N GLY A 484 0.686 -8.707 1.316 1.00 0.00 N ATOM 645 CA GLY A 484 -0.362 -8.656 2.306 1.00 0.00 C ATOM 646 C GLY A 484 0.098 -9.182 3.641 1.00 0.00 C ATOM 647 O GLY A 484 0.845 -10.156 3.705 1.00 0.00 O ATOM 0 H GLY A 484 1.443 -9.358 1.524 1.00 0.00 H new ATOM 0 HA2 GLY A 484 -0.704 -7.627 2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 484 -1.216 -9.239 1.961 1.00 0.00 H new ATOM 651 N HIS A 485 -0.356 -8.541 4.704 1.00 0.00 N ATOM 652 CA HIS A 485 0.020 -8.917 6.064 1.00 0.00 C ATOM 653 C HIS A 485 -0.852 -8.169 7.071 1.00 0.00 C ATOM 654 O HIS A 485 -0.317 -7.659 8.073 1.00 0.00 O ATOM 655 CB HIS A 485 1.520 -8.647 6.327 1.00 0.00 C ATOM 656 CG HIS A 485 1.985 -7.275 5.933 1.00 0.00 C ATOM 657 ND1 HIS A 485 3.275 -6.975 5.547 1.00 0.00 N ATOM 658 CD2 HIS A 485 1.301 -6.110 5.866 1.00 0.00 C ATOM 659 CE1 HIS A 485 3.325 -5.664 5.270 1.00 0.00 C ATOM 660 NE2 HIS A 485 2.153 -5.099 5.449 1.00 0.00 N ATOM 661 OXT HIS A 485 -2.077 -8.068 6.828 1.00 0.00 O ATOM 0 H HIS A 485 -0.994 -7.747 4.654 1.00 0.00 H new ATOM 0 HA HIS A 485 -0.145 -9.988 6.183 1.00 0.00 H new ATOM 0 HB2 HIS A 485 1.722 -8.794 7.388 1.00 0.00 H new ATOM 0 HB3 HIS A 485 2.110 -9.386 5.785 1.00 0.00 H new ATOM 0 HD1 HIS A 485 4.052 -7.633 5.484 1.00 0.00 H new ATOM 0 HD2 HIS A 485 0.254 -5.987 6.101 1.00 0.00 H new ATOM 0 HE1 HIS A 485 4.212 -5.142 4.943 1.00 0.00 H new