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 471 LYS NZ :NH3+ -174:sc= 0.376 (180deg=0.108) USER MOD Set 1.2: A 472 TYR OH : rot -15:sc= 0.632 USER MOD Set 2.1: A 459 HIS : no HD1:sc= -0.0272 X(o=-6.5,f=-6.9) USER MOD Set 2.2: A 467 CYS SG : rot 16:sc= -4.2! USER MOD Set 2.3: A 469 CYS SG : rot -76:sc= -2.31! USER MOD Set 3.1: A 447 HIS : no HE2:sc=-0.00911 X(o=0.065,f=-0.38) USER MOD Set 3.2: A 449 HIS : no HD1:sc= -0.242 X(o=0.065,f=-0.3) USER MOD Set 3.3: A 455 CYS SG : rot 116:sc= 0.196 USER MOD Set 3.4: A 485 HIS : no HE2:sc= 0.12 K(o=0.065,f=-0.48) USER MOD Single : A 446 THR OG1 : rot 120:sc= 1.47 USER MOD Single : A 462 ASN : amide:sc= -0.136 K(o=-0.14,f=-8.2!) USER MOD Single : A 463 SER OG : rot 180:sc= 0.0159 USER MOD Single : A 474 ASN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 476 LYS NZ :NH3+ 177:sc= 0.364 (180deg=0.348) USER MOD Single : A 477 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 479 THR OG1 : rot -90:sc= -0.693 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 446 0.881 -6.995 -5.054 1.00 0.00 N ATOM 22 CA THR A 446 1.568 -6.580 -3.850 1.00 0.00 C ATOM 23 C THR A 446 1.088 -5.187 -3.465 1.00 0.00 C ATOM 24 O THR A 446 1.084 -4.289 -4.305 1.00 0.00 O ATOM 25 CB THR A 446 3.088 -6.557 -4.091 1.00 0.00 C ATOM 26 OG1 THR A 446 3.364 -5.916 -5.342 1.00 0.00 O ATOM 27 CG2 THR A 446 3.660 -7.964 -4.104 1.00 0.00 C ATOM 0 HA THR A 446 1.352 -7.283 -3.045 1.00 0.00 H new ATOM 0 HB THR A 446 3.557 -6.003 -3.278 1.00 0.00 H new ATOM 0 HG1 THR A 446 3.921 -5.125 -5.188 1.00 0.00 H new ATOM 0 HG21 THR A 446 4.735 -7.918 -4.276 1.00 0.00 H new ATOM 0 HG22 THR A 446 3.466 -8.444 -3.145 1.00 0.00 H new ATOM 0 HG23 THR A 446 3.189 -8.541 -4.900 1.00 0.00 H new ATOM 35 N HIS A 447 0.653 -4.998 -2.224 1.00 0.00 N ATOM 36 CA HIS A 447 0.130 -3.701 -1.835 1.00 0.00 C ATOM 37 C HIS A 447 1.265 -2.759 -1.456 1.00 0.00 C ATOM 38 O HIS A 447 2.269 -3.170 -0.860 1.00 0.00 O ATOM 39 CB HIS A 447 -0.921 -3.810 -0.716 1.00 0.00 C ATOM 40 CG HIS A 447 -0.424 -4.310 0.614 1.00 0.00 C ATOM 41 ND1 HIS A 447 -0.477 -5.631 1.012 1.00 0.00 N ATOM 42 CD2 HIS A 447 0.116 -3.628 1.664 1.00 0.00 C ATOM 43 CE1 HIS A 447 0.017 -5.706 2.260 1.00 0.00 C ATOM 44 NE2 HIS A 447 0.389 -4.520 2.693 1.00 0.00 N ATOM 0 H HIS A 447 0.652 -5.707 -1.491 1.00 0.00 H new ATOM 0 HA HIS A 447 -0.385 -3.279 -2.698 1.00 0.00 H new ATOM 0 HB2 HIS A 447 -1.367 -2.827 -0.568 1.00 0.00 H new ATOM 0 HB3 HIS A 447 -1.717 -4.473 -1.056 1.00 0.00 H new ATOM 0 HD1 HIS A 447 -0.829 -6.412 0.457 1.00 0.00 H new ATOM 0 HD2 HIS A 447 0.302 -2.564 1.691 1.00 0.00 H new ATOM 0 HE1 HIS A 447 0.098 -6.619 2.832 1.00 0.00 H new ATOM 52 N ARG A 448 1.096 -1.497 -1.818 1.00 0.00 N ATOM 53 CA ARG A 448 2.164 -0.518 -1.715 1.00 0.00 C ATOM 54 C ARG A 448 2.394 -0.058 -0.278 1.00 0.00 C ATOM 55 O ARG A 448 1.459 0.325 0.429 1.00 0.00 O ATOM 56 CB ARG A 448 1.853 0.684 -2.609 1.00 0.00 C ATOM 57 CG ARG A 448 1.670 0.331 -4.082 1.00 0.00 C ATOM 58 CD ARG A 448 1.654 1.568 -4.950 1.00 0.00 C ATOM 59 NE ARG A 448 1.789 1.252 -6.377 1.00 0.00 N ATOM 60 CZ ARG A 448 2.536 1.952 -7.234 1.00 0.00 C ATOM 61 NH1 ARG A 448 3.252 2.986 -6.805 1.00 0.00 N ATOM 62 NH2 ARG A 448 2.579 1.600 -8.519 1.00 0.00 N ATOM 0 H ARG A 448 0.221 -1.126 -2.189 1.00 0.00 H new ATOM 0 HA ARG A 448 3.083 -1.000 -2.049 1.00 0.00 H new ATOM 0 HB2 ARG A 448 0.946 1.168 -2.247 1.00 0.00 H new ATOM 0 HB3 ARG A 448 2.661 1.410 -2.518 1.00 0.00 H new ATOM 0 HG2 ARG A 448 2.476 -0.329 -4.402 1.00 0.00 H new ATOM 0 HG3 ARG A 448 0.738 -0.218 -4.212 1.00 0.00 H new ATOM 0 HD2 ARG A 448 0.723 2.111 -4.787 1.00 0.00 H new ATOM 0 HD3 ARG A 448 2.466 2.230 -4.649 1.00 0.00 H new ATOM 0 HE ARG A 448 1.279 0.445 -6.737 1.00 0.00 H new ATOM 0 HH11 ARG A 448 3.232 3.246 -5.819 1.00 0.00 H new ATOM 0 HH12 ARG A 448 3.822 3.519 -7.462 1.00 0.00 H new ATOM 0 HH21 ARG A 448 2.042 0.797 -8.846 1.00 0.00 H new ATOM 0 HH22 ARG A 448 3.149 2.134 -9.175 1.00 0.00 H new ATOM 76 N HIS A 449 3.645 -0.124 0.149 1.00 0.00 N ATOM 77 CA HIS A 449 4.058 0.413 1.440 1.00 0.00 C ATOM 78 C HIS A 449 4.803 1.728 1.255 1.00 0.00 C ATOM 79 O HIS A 449 5.836 1.769 0.585 1.00 0.00 O ATOM 80 CB HIS A 449 4.975 -0.574 2.166 1.00 0.00 C ATOM 81 CG HIS A 449 4.283 -1.502 3.117 1.00 0.00 C ATOM 82 ND1 HIS A 449 4.936 -2.169 4.126 1.00 0.00 N ATOM 83 CD2 HIS A 449 2.978 -1.868 3.209 1.00 0.00 C ATOM 84 CE1 HIS A 449 4.034 -2.902 4.787 1.00 0.00 C ATOM 85 NE2 HIS A 449 2.827 -2.755 4.275 1.00 0.00 N ATOM 0 H HIS A 449 4.402 -0.549 -0.386 1.00 0.00 H new ATOM 0 HA HIS A 449 3.160 0.580 2.034 1.00 0.00 H new ATOM 0 HB2 HIS A 449 5.504 -1.169 1.422 1.00 0.00 H new ATOM 0 HB3 HIS A 449 5.728 -0.009 2.716 1.00 0.00 H new ATOM 0 HD2 HIS A 449 2.184 -1.527 2.561 1.00 0.00 H new ATOM 0 HE1 HIS A 449 4.264 -3.534 5.632 1.00 0.00 H new ATOM 0 HE2 HIS A 449 1.964 -3.197 4.592 1.00 0.00 H new ATOM 93 N ILE A 450 4.282 2.802 1.827 1.00 0.00 N ATOM 94 CA ILE A 450 4.979 4.077 1.788 1.00 0.00 C ATOM 95 C ILE A 450 6.224 4.004 2.663 1.00 0.00 C ATOM 96 O ILE A 450 6.147 3.634 3.836 1.00 0.00 O ATOM 97 CB ILE A 450 4.081 5.250 2.247 1.00 0.00 C ATOM 98 CG1 ILE A 450 2.884 5.411 1.303 1.00 0.00 C ATOM 99 CG2 ILE A 450 4.882 6.547 2.326 1.00 0.00 C ATOM 100 CD1 ILE A 450 1.990 6.596 1.626 1.00 0.00 C ATOM 0 H ILE A 450 3.388 2.817 2.319 1.00 0.00 H new ATOM 0 HA ILE A 450 5.259 4.269 0.752 1.00 0.00 H new ATOM 0 HB ILE A 450 3.705 5.022 3.244 1.00 0.00 H new ATOM 0 HG12 ILE A 450 3.252 5.516 0.282 1.00 0.00 H new ATOM 0 HG13 ILE A 450 2.286 4.500 1.334 1.00 0.00 H new ATOM 0 HG21 ILE A 450 4.230 7.358 2.651 1.00 0.00 H new ATOM 0 HG22 ILE A 450 5.697 6.428 3.040 1.00 0.00 H new ATOM 0 HG23 ILE A 450 5.292 6.782 1.344 1.00 0.00 H new ATOM 0 HD11 ILE A 450 1.168 6.637 0.911 1.00 0.00 H new ATOM 0 HD12 ILE A 450 1.589 6.485 2.634 1.00 0.00 H new ATOM 0 HD13 ILE A 450 2.570 7.517 1.565 1.00 0.00 H new ATOM 112 N ARG A 451 7.369 4.325 2.072 1.00 0.00 N ATOM 113 CA ARG A 451 8.643 4.289 2.775 1.00 0.00 C ATOM 114 C ARG A 451 8.615 5.244 3.967 1.00 0.00 C ATOM 115 O ARG A 451 8.834 6.445 3.814 1.00 0.00 O ATOM 116 CB ARG A 451 9.781 4.674 1.822 1.00 0.00 C ATOM 117 CG ARG A 451 9.678 4.014 0.453 1.00 0.00 C ATOM 118 CD ARG A 451 10.830 4.411 -0.456 1.00 0.00 C ATOM 119 NE ARG A 451 12.070 3.711 -0.118 1.00 0.00 N ATOM 120 CZ ARG A 451 13.262 4.010 -0.633 1.00 0.00 C ATOM 121 NH1 ARG A 451 13.409 5.073 -1.418 1.00 0.00 N ATOM 122 NH2 ARG A 451 14.311 3.251 -0.340 1.00 0.00 N ATOM 0 H ARG A 451 7.439 4.616 1.097 1.00 0.00 H new ATOM 0 HA ARG A 451 8.813 3.276 3.139 1.00 0.00 H new ATOM 0 HB2 ARG A 451 9.787 5.757 1.695 1.00 0.00 H new ATOM 0 HB3 ARG A 451 10.733 4.401 2.277 1.00 0.00 H new ATOM 0 HG2 ARG A 451 9.666 2.931 0.572 1.00 0.00 H new ATOM 0 HG3 ARG A 451 8.734 4.293 -0.015 1.00 0.00 H new ATOM 0 HD2 ARG A 451 10.564 4.196 -1.491 1.00 0.00 H new ATOM 0 HD3 ARG A 451 10.992 5.487 -0.386 1.00 0.00 H new ATOM 0 HE ARG A 451 12.018 2.946 0.554 1.00 0.00 H new ATOM 0 HH11 ARG A 451 12.606 5.666 -1.629 1.00 0.00 H new ATOM 0 HH12 ARG A 451 14.324 5.296 -1.809 1.00 0.00 H new ATOM 0 HH21 ARG A 451 14.201 2.445 0.276 1.00 0.00 H new ATOM 0 HH22 ARG A 451 15.227 3.474 -0.731 1.00 0.00 H new ATOM 136 N GLY A 452 8.311 4.710 5.143 1.00 0.00 N ATOM 137 CA GLY A 452 8.265 5.526 6.336 1.00 0.00 C ATOM 138 C GLY A 452 7.096 5.183 7.236 1.00 0.00 C ATOM 139 O GLY A 452 7.096 5.535 8.416 1.00 0.00 O ATOM 0 H GLY A 452 8.095 3.724 5.290 1.00 0.00 H new ATOM 0 HA2 GLY A 452 9.194 5.402 6.892 1.00 0.00 H new ATOM 0 HA3 GLY A 452 8.202 6.576 6.050 1.00 0.00 H new ATOM 143 N GLU A 453 6.093 4.498 6.694 1.00 0.00 N ATOM 144 CA GLU A 453 4.931 4.114 7.486 1.00 0.00 C ATOM 145 C GLU A 453 4.706 2.607 7.380 1.00 0.00 C ATOM 146 O GLU A 453 5.144 1.972 6.416 1.00 0.00 O ATOM 147 CB GLU A 453 3.692 4.906 7.042 1.00 0.00 C ATOM 148 CG GLU A 453 2.587 4.955 8.088 1.00 0.00 C ATOM 149 CD GLU A 453 1.549 6.025 7.802 1.00 0.00 C ATOM 150 OE1 GLU A 453 1.915 7.221 7.796 1.00 0.00 O ATOM 151 OE2 GLU A 453 0.362 5.681 7.614 1.00 0.00 O ATOM 0 H GLU A 453 6.062 4.200 5.719 1.00 0.00 H new ATOM 0 HA GLU A 453 5.113 4.355 8.533 1.00 0.00 H new ATOM 0 HB2 GLU A 453 3.992 5.925 6.796 1.00 0.00 H new ATOM 0 HB3 GLU A 453 3.296 4.461 6.129 1.00 0.00 H new ATOM 0 HG2 GLU A 453 2.096 3.983 8.136 1.00 0.00 H new ATOM 0 HG3 GLU A 453 3.029 5.137 9.068 1.00 0.00 H new ATOM 158 N ALA A 454 4.038 2.039 8.381 1.00 0.00 N ATOM 159 CA ALA A 454 3.909 0.589 8.502 1.00 0.00 C ATOM 160 C ALA A 454 3.030 -0.019 7.409 1.00 0.00 C ATOM 161 O ALA A 454 3.529 -0.471 6.384 1.00 0.00 O ATOM 162 CB ALA A 454 3.372 0.229 9.874 1.00 0.00 C ATOM 0 H ALA A 454 3.576 2.564 9.123 1.00 0.00 H new ATOM 0 HA ALA A 454 4.905 0.165 8.375 1.00 0.00 H new ATOM 0 HB1 ALA A 454 3.279 -0.854 9.956 1.00 0.00 H new ATOM 0 HB2 ALA A 454 4.057 0.593 10.640 1.00 0.00 H new ATOM 0 HB3 ALA A 454 2.394 0.689 10.014 1.00 0.00 H new ATOM 168 N CYS A 455 1.722 -0.040 7.630 1.00 0.00 N ATOM 169 CA CYS A 455 0.805 -0.648 6.677 1.00 0.00 C ATOM 170 C CYS A 455 -0.425 0.237 6.519 1.00 0.00 C ATOM 171 O CYS A 455 -1.180 0.441 7.467 1.00 0.00 O ATOM 172 CB CYS A 455 0.417 -2.058 7.145 1.00 0.00 C ATOM 173 SG CYS A 455 -0.392 -3.094 5.878 1.00 0.00 S ATOM 0 H CYS A 455 1.275 0.355 8.457 1.00 0.00 H new ATOM 0 HA CYS A 455 1.293 -0.739 5.706 1.00 0.00 H new ATOM 0 HB2 CYS A 455 1.315 -2.569 7.492 1.00 0.00 H new ATOM 0 HB3 CYS A 455 -0.251 -1.970 8.002 1.00 0.00 H new ATOM 0 HG CYS A 455 0.365 -4.115 5.604 1.00 0.00 H new ATOM 178 N PRO A 456 -0.622 0.785 5.314 1.00 0.00 N ATOM 179 CA PRO A 456 -1.693 1.756 5.033 1.00 0.00 C ATOM 180 C PRO A 456 -3.101 1.201 5.253 1.00 0.00 C ATOM 181 O PRO A 456 -4.029 1.962 5.521 1.00 0.00 O ATOM 182 CB PRO A 456 -1.487 2.100 3.553 1.00 0.00 C ATOM 183 CG PRO A 456 -0.086 1.695 3.248 1.00 0.00 C ATOM 184 CD PRO A 456 0.201 0.521 4.127 1.00 0.00 C ATOM 0 HA PRO A 456 -1.630 2.610 5.708 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -2.197 1.566 2.922 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -1.637 3.164 3.372 1.00 0.00 H new ATOM 0 HG2 PRO A 456 0.024 1.432 2.196 1.00 0.00 H new ATOM 0 HG3 PRO A 456 0.609 2.511 3.447 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -0.073 -0.418 3.647 1.00 0.00 H new ATOM 0 HD3 PRO A 456 1.260 0.454 4.377 1.00 0.00 H new ATOM 192 N LEU A 457 -3.251 -0.120 5.145 1.00 0.00 N ATOM 193 CA LEU A 457 -4.556 -0.772 5.288 1.00 0.00 C ATOM 194 C LEU A 457 -5.255 -0.328 6.576 1.00 0.00 C ATOM 195 O LEU A 457 -4.602 -0.106 7.596 1.00 0.00 O ATOM 196 CB LEU A 457 -4.389 -2.294 5.258 1.00 0.00 C ATOM 197 CG LEU A 457 -3.804 -2.848 3.957 1.00 0.00 C ATOM 198 CD1 LEU A 457 -3.652 -4.360 4.037 1.00 0.00 C ATOM 199 CD2 LEU A 457 -4.681 -2.462 2.772 1.00 0.00 C ATOM 0 H LEU A 457 -2.482 -0.763 4.958 1.00 0.00 H new ATOM 0 HA LEU A 457 -5.185 -0.472 4.450 1.00 0.00 H new ATOM 0 HB2 LEU A 457 -3.745 -2.591 6.086 1.00 0.00 H new ATOM 0 HB3 LEU A 457 -5.361 -2.756 5.429 1.00 0.00 H new ATOM 0 HG LEU A 457 -2.815 -2.412 3.813 1.00 0.00 H new ATOM 0 HD11 LEU A 457 -3.235 -4.734 3.102 1.00 0.00 H new ATOM 0 HD12 LEU A 457 -2.985 -4.616 4.860 1.00 0.00 H new ATOM 0 HD13 LEU A 457 -4.628 -4.815 4.206 1.00 0.00 H new ATOM 0 HD21 LEU A 457 -4.251 -2.864 1.855 1.00 0.00 H new ATOM 0 HD22 LEU A 457 -5.682 -2.870 2.912 1.00 0.00 H new ATOM 0 HD23 LEU A 457 -4.738 -1.376 2.700 1.00 0.00 H new ATOM 211 N PRO A 458 -6.596 -0.198 6.558 1.00 0.00 N ATOM 212 CA PRO A 458 -7.443 -0.570 5.412 1.00 0.00 C ATOM 213 C PRO A 458 -7.454 0.463 4.281 1.00 0.00 C ATOM 214 O PRO A 458 -8.327 0.435 3.413 1.00 0.00 O ATOM 215 CB PRO A 458 -8.831 -0.675 6.037 1.00 0.00 C ATOM 216 CG PRO A 458 -8.814 0.312 7.151 1.00 0.00 C ATOM 217 CD PRO A 458 -7.402 0.325 7.679 1.00 0.00 C ATOM 0 HA PRO A 458 -7.080 -1.481 4.935 1.00 0.00 H new ATOM 0 HB2 PRO A 458 -9.611 -0.442 5.312 1.00 0.00 H new ATOM 0 HB3 PRO A 458 -9.026 -1.683 6.403 1.00 0.00 H new ATOM 0 HG2 PRO A 458 -9.107 1.301 6.799 1.00 0.00 H new ATOM 0 HG3 PRO A 458 -9.519 0.029 7.932 1.00 0.00 H new ATOM 0 HD2 PRO A 458 -7.090 1.331 7.959 1.00 0.00 H new ATOM 0 HD3 PRO A 458 -7.302 -0.299 8.567 1.00 0.00 H new ATOM 225 N HIS A 459 -6.499 1.379 4.292 1.00 0.00 N ATOM 226 CA HIS A 459 -6.357 2.315 3.191 1.00 0.00 C ATOM 227 C HIS A 459 -5.563 1.673 2.067 1.00 0.00 C ATOM 228 O HIS A 459 -4.507 1.087 2.290 1.00 0.00 O ATOM 229 CB HIS A 459 -5.690 3.615 3.645 1.00 0.00 C ATOM 230 CG HIS A 459 -6.424 4.306 4.753 1.00 0.00 C ATOM 231 ND1 HIS A 459 -7.501 5.129 4.510 1.00 0.00 N ATOM 232 CD2 HIS A 459 -6.203 4.253 6.088 1.00 0.00 C ATOM 233 CE1 HIS A 459 -7.908 5.545 5.697 1.00 0.00 C ATOM 234 NE2 HIS A 459 -7.150 5.042 6.682 1.00 0.00 N ATOM 0 H HIS A 459 -5.818 1.493 5.043 1.00 0.00 H new ATOM 0 HA HIS A 459 -7.353 2.567 2.827 1.00 0.00 H new ATOM 0 HB2 HIS A 459 -4.674 3.398 3.973 1.00 0.00 H new ATOM 0 HB3 HIS A 459 -5.612 4.291 2.794 1.00 0.00 H new ATOM 0 HD2 HIS A 459 -5.426 3.694 6.589 1.00 0.00 H new ATOM 0 HE1 HIS A 459 -8.746 6.207 5.854 1.00 0.00 H new ATOM 0 HE2 HIS A 459 -7.258 5.214 7.681 1.00 0.00 H new ATOM 242 N ARG A 460 -6.074 1.790 0.856 1.00 0.00 N ATOM 243 CA ARG A 460 -5.477 1.109 -0.283 1.00 0.00 C ATOM 244 C ARG A 460 -4.773 2.118 -1.166 1.00 0.00 C ATOM 245 O ARG A 460 -5.377 3.108 -1.588 1.00 0.00 O ATOM 246 CB ARG A 460 -6.540 0.357 -1.092 1.00 0.00 C ATOM 247 CG ARG A 460 -5.943 -0.516 -2.184 1.00 0.00 C ATOM 248 CD ARG A 460 -7.001 -1.081 -3.120 1.00 0.00 C ATOM 249 NE ARG A 460 -8.035 -1.836 -2.413 1.00 0.00 N ATOM 250 CZ ARG A 460 -8.159 -3.163 -2.455 1.00 0.00 C ATOM 251 NH1 ARG A 460 -7.309 -3.901 -3.165 1.00 0.00 N ATOM 252 NH2 ARG A 460 -9.145 -3.743 -1.786 1.00 0.00 N ATOM 0 H ARG A 460 -6.898 2.348 0.633 1.00 0.00 H new ATOM 0 HA ARG A 460 -4.755 0.381 0.088 1.00 0.00 H new ATOM 0 HB2 ARG A 460 -7.130 -0.265 -0.418 1.00 0.00 H new ATOM 0 HB3 ARG A 460 -7.224 1.077 -1.542 1.00 0.00 H new ATOM 0 HG2 ARG A 460 -5.226 0.068 -2.761 1.00 0.00 H new ATOM 0 HG3 ARG A 460 -5.390 -1.337 -1.727 1.00 0.00 H new ATOM 0 HD2 ARG A 460 -7.466 -0.264 -3.671 1.00 0.00 H new ATOM 0 HD3 ARG A 460 -6.522 -1.729 -3.854 1.00 0.00 H new ATOM 0 HE ARG A 460 -8.706 -1.313 -1.850 1.00 0.00 H new ATOM 0 HH11 ARG A 460 -6.554 -3.452 -3.684 1.00 0.00 H new ATOM 0 HH12 ARG A 460 -7.413 -4.915 -3.191 1.00 0.00 H new ATOM 0 HH21 ARG A 460 -9.799 -3.175 -1.247 1.00 0.00 H new ATOM 0 HH22 ARG A 460 -9.250 -4.757 -1.810 1.00 0.00 H new ATOM 266 N LEU A 461 -3.503 1.874 -1.427 1.00 0.00 N ATOM 267 CA LEU A 461 -2.709 2.775 -2.241 1.00 0.00 C ATOM 268 C LEU A 461 -2.877 2.480 -3.719 1.00 0.00 C ATOM 269 O LEU A 461 -2.908 1.323 -4.138 1.00 0.00 O ATOM 270 CB LEU A 461 -1.228 2.702 -1.859 1.00 0.00 C ATOM 271 CG LEU A 461 -0.762 3.751 -0.846 1.00 0.00 C ATOM 272 CD1 LEU A 461 -1.582 3.681 0.432 1.00 0.00 C ATOM 273 CD2 LEU A 461 0.717 3.571 -0.549 1.00 0.00 C ATOM 0 H LEU A 461 -2.997 1.056 -1.086 1.00 0.00 H new ATOM 0 HA LEU A 461 -3.071 3.785 -2.049 1.00 0.00 H new ATOM 0 HB2 LEU A 461 -1.023 1.712 -1.452 1.00 0.00 H new ATOM 0 HB3 LEU A 461 -0.630 2.805 -2.765 1.00 0.00 H new ATOM 0 HG LEU A 461 -0.913 4.739 -1.281 1.00 0.00 H new ATOM 0 HD11 LEU A 461 -1.229 4.437 1.133 1.00 0.00 H new ATOM 0 HD12 LEU A 461 -2.632 3.862 0.201 1.00 0.00 H new ATOM 0 HD13 LEU A 461 -1.474 2.693 0.880 1.00 0.00 H new ATOM 0 HD21 LEU A 461 1.037 4.323 0.173 1.00 0.00 H new ATOM 0 HD22 LEU A 461 0.887 2.576 -0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 461 1.289 3.685 -1.470 1.00 0.00 H new ATOM 285 N ASN A 462 -3.008 3.542 -4.492 1.00 0.00 N ATOM 286 CA ASN A 462 -3.064 3.455 -5.938 1.00 0.00 C ATOM 287 C ASN A 462 -1.651 3.577 -6.493 1.00 0.00 C ATOM 288 O ASN A 462 -0.687 3.641 -5.726 1.00 0.00 O ATOM 289 CB ASN A 462 -3.980 4.561 -6.497 1.00 0.00 C ATOM 290 CG ASN A 462 -3.449 5.971 -6.266 1.00 0.00 C ATOM 291 OD1 ASN A 462 -2.639 6.211 -5.375 1.00 0.00 O ATOM 292 ND2 ASN A 462 -3.923 6.922 -7.055 1.00 0.00 N ATOM 0 H ASN A 462 -3.079 4.494 -4.132 1.00 0.00 H new ATOM 0 HA ASN A 462 -3.481 2.494 -6.241 1.00 0.00 H new ATOM 0 HB2 ASN A 462 -4.114 4.403 -7.567 1.00 0.00 H new ATOM 0 HB3 ASN A 462 -4.964 4.473 -6.036 1.00 0.00 H new ATOM 0 HD21 ASN A 462 -3.616 7.887 -6.932 1.00 0.00 H new ATOM 0 HD22 ASN A 462 -4.595 6.690 -7.786 1.00 0.00 H new ATOM 299 N SER A 463 -1.515 3.633 -7.806 1.00 0.00 N ATOM 300 CA SER A 463 -0.197 3.700 -8.425 1.00 0.00 C ATOM 301 C SER A 463 0.426 5.086 -8.262 1.00 0.00 C ATOM 302 O SER A 463 1.544 5.332 -8.711 1.00 0.00 O ATOM 303 CB SER A 463 -0.292 3.315 -9.904 1.00 0.00 C ATOM 304 OG SER A 463 -1.367 3.987 -10.538 1.00 0.00 O ATOM 0 H SER A 463 -2.295 3.634 -8.464 1.00 0.00 H new ATOM 0 HA SER A 463 0.455 2.989 -7.918 1.00 0.00 H new ATOM 0 HB2 SER A 463 0.643 3.561 -10.408 1.00 0.00 H new ATOM 0 HB3 SER A 463 -0.429 2.237 -9.994 1.00 0.00 H new ATOM 0 HG SER A 463 -1.405 3.726 -11.482 1.00 0.00 H new ATOM 310 N LEU A 464 -0.297 5.983 -7.605 1.00 0.00 N ATOM 311 CA LEU A 464 0.210 7.320 -7.332 1.00 0.00 C ATOM 312 C LEU A 464 0.611 7.457 -5.865 1.00 0.00 C ATOM 313 O LEU A 464 0.984 8.540 -5.414 1.00 0.00 O ATOM 314 CB LEU A 464 -0.838 8.371 -7.694 1.00 0.00 C ATOM 315 CG LEU A 464 -1.243 8.399 -9.168 1.00 0.00 C ATOM 316 CD1 LEU A 464 -2.300 9.463 -9.411 1.00 0.00 C ATOM 317 CD2 LEU A 464 -0.028 8.646 -10.050 1.00 0.00 C ATOM 0 H LEU A 464 -1.238 5.808 -7.251 1.00 0.00 H new ATOM 0 HA LEU A 464 1.095 7.481 -7.947 1.00 0.00 H new ATOM 0 HB2 LEU A 464 -1.729 8.196 -7.091 1.00 0.00 H new ATOM 0 HB3 LEU A 464 -0.455 9.354 -7.419 1.00 0.00 H new ATOM 0 HG LEU A 464 -1.666 7.428 -9.426 1.00 0.00 H new ATOM 0 HD11 LEU A 464 -2.576 9.468 -10.466 1.00 0.00 H new ATOM 0 HD12 LEU A 464 -3.181 9.246 -8.807 1.00 0.00 H new ATOM 0 HD13 LEU A 464 -1.903 10.440 -9.135 1.00 0.00 H new ATOM 0 HD21 LEU A 464 -0.335 8.663 -11.096 1.00 0.00 H new ATOM 0 HD22 LEU A 464 0.423 9.603 -9.789 1.00 0.00 H new ATOM 0 HD23 LEU A 464 0.700 7.849 -9.898 1.00 0.00 H new ATOM 329 N GLY A 465 0.518 6.354 -5.125 1.00 0.00 N ATOM 330 CA GLY A 465 0.970 6.331 -3.743 1.00 0.00 C ATOM 331 C GLY A 465 0.009 7.011 -2.671 1.00 0.00 C ATOM 332 O GLY A 465 0.427 7.554 -1.757 1.00 0.00 O ATOM 0 H GLY A 465 0.135 5.470 -5.461 1.00 0.00 H new ATOM 0 HA2 GLY A 465 1.125 5.292 -3.452 1.00 0.00 H new ATOM 0 HA3 GLY A 465 1.941 6.825 -3.693 1.00 0.00 H new ATOM 336 N GLY A 466 -1.274 6.979 -3.104 1.00 0.00 N ATOM 337 CA GLY A 466 -2.282 7.564 -2.239 1.00 0.00 C ATOM 338 C GLY A 466 -3.485 6.655 -2.083 1.00 0.00 C ATOM 339 O GLY A 466 -3.511 5.563 -2.644 1.00 0.00 O ATOM 0 H GLY A 466 -1.604 6.582 -3.984 1.00 0.00 H new ATOM 0 HA2 GLY A 466 -1.848 7.765 -1.259 1.00 0.00 H new ATOM 0 HA3 GLY A 466 -2.601 8.522 -2.649 1.00 0.00 H new ATOM 343 N CYS A 467 -4.488 7.090 -1.334 1.00 0.00 N ATOM 344 CA CYS A 467 -5.677 6.275 -1.130 1.00 0.00 C ATOM 345 C CYS A 467 -6.920 7.130 -1.211 1.00 0.00 C ATOM 346 O CYS A 467 -6.940 8.262 -0.721 1.00 0.00 O ATOM 347 CB CYS A 467 -5.655 5.567 0.234 1.00 0.00 C ATOM 348 SG CYS A 467 -6.061 6.645 1.657 1.00 0.00 S ATOM 0 H CYS A 467 -4.503 7.994 -0.861 1.00 0.00 H new ATOM 0 HA CYS A 467 -5.686 5.521 -1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 467 -6.362 4.738 0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 467 -4.665 5.138 0.390 1.00 0.00 H new ATOM 0 HG CYS A 467 -6.628 7.734 1.229 1.00 0.00 H new ATOM 353 N ARG A 468 -7.961 6.581 -1.814 1.00 0.00 N ATOM 354 CA ARG A 468 -9.264 7.211 -1.782 1.00 0.00 C ATOM 355 C ARG A 468 -9.675 7.441 -0.327 1.00 0.00 C ATOM 356 O ARG A 468 -9.260 6.669 0.559 1.00 0.00 O ATOM 357 CB ARG A 468 -10.282 6.335 -2.510 1.00 0.00 C ATOM 358 CG ARG A 468 -11.671 6.946 -2.600 1.00 0.00 C ATOM 359 CD ARG A 468 -12.618 6.077 -3.417 1.00 0.00 C ATOM 360 NE ARG A 468 -14.003 6.534 -3.316 1.00 0.00 N ATOM 361 CZ ARG A 468 -14.998 6.086 -4.082 1.00 0.00 C ATOM 362 NH1 ARG A 468 -14.749 5.239 -5.080 1.00 0.00 N ATOM 363 NH2 ARG A 468 -16.239 6.509 -3.860 1.00 0.00 N ATOM 0 H ARG A 468 -7.926 5.702 -2.330 1.00 0.00 H new ATOM 0 HA ARG A 468 -9.225 8.174 -2.290 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -9.919 6.134 -3.518 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -10.351 5.375 -1.999 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -12.075 7.080 -1.597 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -11.604 7.936 -3.052 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -12.308 6.086 -4.462 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -12.551 5.045 -3.074 1.00 0.00 H new ATOM 0 HE ARG A 468 -14.222 7.241 -2.614 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -13.794 4.930 -5.261 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -15.514 4.899 -5.663 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -16.425 7.172 -3.108 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -17.005 6.170 -4.442 1.00 0.00 H new ATOM 377 N CYS A 469 -10.430 8.527 -0.113 1.00 0.00 N ATOM 378 CA CYS A 469 -10.923 8.991 1.203 1.00 0.00 C ATOM 379 C CYS A 469 -10.172 10.251 1.613 1.00 0.00 C ATOM 380 O CYS A 469 -10.664 11.045 2.413 1.00 0.00 O ATOM 381 CB CYS A 469 -10.803 7.942 2.326 1.00 0.00 C ATOM 382 SG CYS A 469 -9.179 7.936 3.167 1.00 0.00 S ATOM 0 H CYS A 469 -10.729 9.133 -0.877 1.00 0.00 H new ATOM 0 HA CYS A 469 -11.988 9.187 1.075 1.00 0.00 H new ATOM 0 HB2 CYS A 469 -11.583 8.125 3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 469 -10.987 6.953 1.907 1.00 0.00 H new ATOM 0 HG CYS A 469 -8.297 7.361 2.404 1.00 0.00 H new ATOM 387 N GLY A 470 -8.987 10.442 1.043 1.00 0.00 N ATOM 388 CA GLY A 470 -8.189 11.598 1.388 1.00 0.00 C ATOM 389 C GLY A 470 -7.321 11.379 2.618 1.00 0.00 C ATOM 390 O GLY A 470 -7.140 12.292 3.423 1.00 0.00 O ATOM 0 H GLY A 470 -8.569 9.819 0.352 1.00 0.00 H new ATOM 0 HA2 GLY A 470 -7.552 11.857 0.543 1.00 0.00 H new ATOM 0 HA3 GLY A 470 -8.848 12.448 1.563 1.00 0.00 H new ATOM 394 N LYS A 471 -6.792 10.167 2.768 1.00 0.00 N ATOM 395 CA LYS A 471 -5.844 9.878 3.843 1.00 0.00 C ATOM 396 C LYS A 471 -4.438 10.032 3.288 1.00 0.00 C ATOM 397 O LYS A 471 -3.658 10.861 3.749 1.00 0.00 O ATOM 398 CB LYS A 471 -6.050 8.454 4.411 1.00 0.00 C ATOM 399 CG LYS A 471 -5.364 8.196 5.763 1.00 0.00 C ATOM 400 CD LYS A 471 -3.843 8.246 5.671 1.00 0.00 C ATOM 401 CE LYS A 471 -3.169 8.125 7.032 1.00 0.00 C ATOM 402 NZ LYS A 471 -3.363 6.782 7.656 1.00 0.00 N ATOM 0 H LYS A 471 -7.002 9.373 2.163 1.00 0.00 H new ATOM 0 HA LYS A 471 -6.005 10.575 4.665 1.00 0.00 H new ATOM 0 HB2 LYS A 471 -7.119 8.273 4.521 1.00 0.00 H new ATOM 0 HB3 LYS A 471 -5.677 7.731 3.686 1.00 0.00 H new ATOM 0 HG2 LYS A 471 -5.705 8.937 6.486 1.00 0.00 H new ATOM 0 HG3 LYS A 471 -5.669 7.220 6.140 1.00 0.00 H new ATOM 0 HD2 LYS A 471 -3.495 7.440 5.025 1.00 0.00 H new ATOM 0 HD3 LYS A 471 -3.542 9.183 5.203 1.00 0.00 H new ATOM 0 HE2 LYS A 471 -2.102 8.319 6.923 1.00 0.00 H new ATOM 0 HE3 LYS A 471 -3.566 8.891 7.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 471 -2.973 6.787 8.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 471 -4.378 6.561 7.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 471 -2.873 6.061 7.088 1.00 0.00 H new ATOM 416 N TYR A 472 -4.124 9.221 2.296 1.00 0.00 N ATOM 417 CA TYR A 472 -2.837 9.301 1.635 1.00 0.00 C ATOM 418 C TYR A 472 -2.995 10.072 0.338 1.00 0.00 C ATOM 419 O TYR A 472 -3.670 9.674 -0.527 1.00 0.00 O ATOM 420 CB TYR A 472 -2.284 7.902 1.351 1.00 0.00 C ATOM 421 CG TYR A 472 -2.071 7.075 2.595 1.00 0.00 C ATOM 422 CD1 TYR A 472 -0.953 7.271 3.393 1.00 0.00 C ATOM 423 CD2 TYR A 472 -2.992 6.110 2.977 1.00 0.00 C ATOM 424 CE1 TYR A 472 -0.758 6.530 4.538 1.00 0.00 C ATOM 425 CE2 TYR A 472 -2.801 5.364 4.120 1.00 0.00 C ATOM 426 CZ TYR A 472 -1.685 5.574 4.896 1.00 0.00 C ATOM 427 OH TYR A 472 -1.513 4.837 6.041 1.00 0.00 O ATOM 0 H TYR A 472 -4.744 8.498 1.930 1.00 0.00 H new ATOM 0 HA TYR A 472 -2.132 9.816 2.288 1.00 0.00 H new ATOM 0 HB2 TYR A 472 -2.971 7.376 0.688 1.00 0.00 H new ATOM 0 HB3 TYR A 472 -1.337 7.995 0.820 1.00 0.00 H new ATOM 0 HD1 TYR A 472 -0.224 8.016 3.112 1.00 0.00 H new ATOM 0 HD2 TYR A 472 -3.870 5.941 2.371 1.00 0.00 H new ATOM 0 HE1 TYR A 472 0.115 6.697 5.151 1.00 0.00 H new ATOM 0 HE2 TYR A 472 -3.526 4.616 4.406 1.00 0.00 H new ATOM 0 HH TYR A 472 -0.590 4.933 6.356 1.00 0.00 H new ATOM 437 N PRO A 473 -2.302 11.204 0.203 1.00 0.00 N ATOM 438 CA PRO A 473 -2.314 11.976 -1.032 1.00 0.00 C ATOM 439 C PRO A 473 -1.456 11.312 -2.100 1.00 0.00 C ATOM 440 O PRO A 473 -0.706 10.380 -1.814 1.00 0.00 O ATOM 441 CB PRO A 473 -1.734 13.327 -0.616 1.00 0.00 C ATOM 442 CG PRO A 473 -0.858 13.026 0.555 1.00 0.00 C ATOM 443 CD PRO A 473 -1.454 11.820 1.239 1.00 0.00 C ATOM 0 HA PRO A 473 -3.309 12.062 -1.470 1.00 0.00 H new ATOM 0 HB2 PRO A 473 -1.166 13.780 -1.428 1.00 0.00 H new ATOM 0 HB3 PRO A 473 -2.523 14.030 -0.349 1.00 0.00 H new ATOM 0 HG2 PRO A 473 0.164 12.824 0.233 1.00 0.00 H new ATOM 0 HG3 PRO A 473 -0.815 13.876 1.236 1.00 0.00 H new ATOM 0 HD2 PRO A 473 -0.680 11.133 1.582 1.00 0.00 H new ATOM 0 HD3 PRO A 473 -2.037 12.106 2.114 1.00 0.00 H new ATOM 451 N ASN A 474 -1.555 11.782 -3.329 1.00 0.00 N ATOM 452 CA ASN A 474 -0.808 11.167 -4.415 1.00 0.00 C ATOM 453 C ASN A 474 0.592 11.762 -4.497 1.00 0.00 C ATOM 454 O ASN A 474 0.878 12.594 -5.367 1.00 0.00 O ATOM 455 CB ASN A 474 -1.533 11.340 -5.750 1.00 0.00 C ATOM 456 CG ASN A 474 -2.954 10.798 -5.738 1.00 0.00 C ATOM 457 OD1 ASN A 474 -3.216 9.786 -4.921 1.00 0.00 O flip ATOM 458 ND2 ASN A 474 -3.811 11.292 -6.464 1.00 0.00 N flip ATOM 0 H ASN A 474 -2.136 12.576 -3.600 1.00 0.00 H new ATOM 0 HA ASN A 474 -0.729 10.100 -4.207 1.00 0.00 H new ATOM 0 HB2 ASN A 474 -1.558 12.399 -6.007 1.00 0.00 H new ATOM 0 HB3 ASN A 474 -0.966 10.835 -6.532 1.00 0.00 H new ATOM 0 HD21 ASN A 474 -3.572 12.070 -7.079 1.00 0.00 H new ATOM 0 HD22 ASN A 474 -4.763 10.925 -6.452 1.00 0.00 H new ATOM 465 N LEU A 475 1.458 11.343 -3.581 1.00 0.00 N ATOM 466 CA LEU A 475 2.818 11.870 -3.523 1.00 0.00 C ATOM 467 C LEU A 475 3.628 11.403 -4.727 1.00 0.00 C ATOM 468 O LEU A 475 4.589 12.063 -5.133 1.00 0.00 O ATOM 469 CB LEU A 475 3.519 11.456 -2.223 1.00 0.00 C ATOM 470 CG LEU A 475 2.886 11.993 -0.938 1.00 0.00 C ATOM 471 CD1 LEU A 475 2.029 10.931 -0.275 1.00 0.00 C ATOM 472 CD2 LEU A 475 3.963 12.482 0.018 1.00 0.00 C ATOM 0 H LEU A 475 1.245 10.643 -2.871 1.00 0.00 H new ATOM 0 HA LEU A 475 2.752 12.958 -3.544 1.00 0.00 H new ATOM 0 HB2 LEU A 475 3.539 10.367 -2.171 1.00 0.00 H new ATOM 0 HB3 LEU A 475 4.555 11.792 -2.266 1.00 0.00 H new ATOM 0 HG LEU A 475 2.244 12.834 -1.198 1.00 0.00 H new ATOM 0 HD11 LEU A 475 1.589 11.335 0.637 1.00 0.00 H new ATOM 0 HD12 LEU A 475 1.235 10.626 -0.957 1.00 0.00 H new ATOM 0 HD13 LEU A 475 2.646 10.067 -0.028 1.00 0.00 H new ATOM 0 HD21 LEU A 475 3.497 12.861 0.928 1.00 0.00 H new ATOM 0 HD22 LEU A 475 4.629 11.657 0.268 1.00 0.00 H new ATOM 0 HD23 LEU A 475 4.535 13.279 -0.456 1.00 0.00 H new ATOM 484 N LYS A 476 3.220 10.264 -5.290 1.00 0.00 N ATOM 485 CA LYS A 476 3.850 9.691 -6.479 1.00 0.00 C ATOM 486 C LYS A 476 5.283 9.260 -6.175 1.00 0.00 C ATOM 487 O LYS A 476 6.141 9.233 -7.056 1.00 0.00 O ATOM 488 CB LYS A 476 3.810 10.693 -7.643 1.00 0.00 C ATOM 489 CG LYS A 476 2.404 11.161 -7.985 1.00 0.00 C ATOM 490 CD LYS A 476 2.408 12.243 -9.053 1.00 0.00 C ATOM 491 CE LYS A 476 1.007 12.789 -9.282 1.00 0.00 C ATOM 492 NZ LYS A 476 0.487 13.516 -8.086 1.00 0.00 N ATOM 0 H LYS A 476 2.441 9.712 -4.932 1.00 0.00 H new ATOM 0 HA LYS A 476 3.289 8.804 -6.775 1.00 0.00 H new ATOM 0 HB2 LYS A 476 4.422 11.559 -7.390 1.00 0.00 H new ATOM 0 HB3 LYS A 476 4.257 10.234 -8.525 1.00 0.00 H new ATOM 0 HG2 LYS A 476 1.814 10.313 -8.331 1.00 0.00 H new ATOM 0 HG3 LYS A 476 1.920 11.541 -7.086 1.00 0.00 H new ATOM 0 HD2 LYS A 476 3.073 13.053 -8.753 1.00 0.00 H new ATOM 0 HD3 LYS A 476 2.801 11.837 -9.985 1.00 0.00 H new ATOM 0 HE2 LYS A 476 1.016 13.462 -10.140 1.00 0.00 H new ATOM 0 HE3 LYS A 476 0.334 11.968 -9.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 476 -0.449 13.915 -8.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 476 0.406 12.856 -7.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 476 1.141 14.284 -7.835 1.00 0.00 H new ATOM 506 N LYS A 477 5.528 8.906 -4.917 1.00 0.00 N ATOM 507 CA LYS A 477 6.834 8.412 -4.501 1.00 0.00 C ATOM 508 C LYS A 477 6.908 6.900 -4.674 1.00 0.00 C ATOM 509 O LYS A 477 5.883 6.211 -4.600 1.00 0.00 O ATOM 510 CB LYS A 477 7.108 8.783 -3.037 1.00 0.00 C ATOM 511 CG LYS A 477 7.232 10.279 -2.794 1.00 0.00 C ATOM 512 CD LYS A 477 7.494 10.587 -1.330 1.00 0.00 C ATOM 513 CE LYS A 477 7.620 12.080 -1.090 1.00 0.00 C ATOM 514 NZ LYS A 477 7.881 12.393 0.341 1.00 0.00 N ATOM 0 H LYS A 477 4.837 8.953 -4.168 1.00 0.00 H new ATOM 0 HA LYS A 477 7.593 8.878 -5.130 1.00 0.00 H new ATOM 0 HB2 LYS A 477 6.303 8.389 -2.416 1.00 0.00 H new ATOM 0 HB3 LYS A 477 8.028 8.295 -2.715 1.00 0.00 H new ATOM 0 HG2 LYS A 477 8.043 10.681 -3.402 1.00 0.00 H new ATOM 0 HG3 LYS A 477 6.317 10.777 -3.113 1.00 0.00 H new ATOM 0 HD2 LYS A 477 6.683 10.187 -0.722 1.00 0.00 H new ATOM 0 HD3 LYS A 477 8.408 10.087 -1.010 1.00 0.00 H new ATOM 0 HE2 LYS A 477 8.429 12.479 -1.702 1.00 0.00 H new ATOM 0 HE3 LYS A 477 6.704 12.577 -1.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 477 7.960 13.423 0.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 477 7.097 12.035 0.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 477 8.768 11.940 0.639 1.00 0.00 H new ATOM 528 N PRO A 478 8.112 6.363 -4.921 1.00 0.00 N ATOM 529 CA PRO A 478 8.318 4.917 -5.041 1.00 0.00 C ATOM 530 C PRO A 478 7.928 4.187 -3.760 1.00 0.00 C ATOM 531 O PRO A 478 8.348 4.568 -2.664 1.00 0.00 O ATOM 532 CB PRO A 478 9.818 4.671 -5.309 1.00 0.00 C ATOM 533 CG PRO A 478 10.415 6.064 -4.855 1.00 0.00 C ATOM 534 CD PRO A 478 9.367 7.112 -5.092 1.00 0.00 C ATOM 0 HA PRO A 478 7.695 4.539 -5.851 1.00 0.00 H new ATOM 0 HB2 PRO A 478 10.214 3.839 -4.726 1.00 0.00 H new ATOM 0 HB3 PRO A 478 10.023 4.452 -6.357 1.00 0.00 H new ATOM 0 HG2 PRO A 478 10.694 6.035 -3.802 1.00 0.00 H new ATOM 0 HG3 PRO A 478 11.319 6.294 -5.419 1.00 0.00 H new ATOM 0 HD2 PRO A 478 9.448 7.933 -4.380 1.00 0.00 H new ATOM 0 HD3 PRO A 478 9.447 7.545 -6.089 1.00 0.00 H new ATOM 542 N THR A 479 7.131 3.143 -3.899 1.00 0.00 N ATOM 543 CA THR A 479 6.592 2.441 -2.750 1.00 0.00 C ATOM 544 C THR A 479 7.189 1.045 -2.610 1.00 0.00 C ATOM 545 O THR A 479 7.694 0.470 -3.574 1.00 0.00 O ATOM 546 CB THR A 479 5.059 2.365 -2.848 1.00 0.00 C ATOM 547 OG1 THR A 479 4.651 2.650 -4.194 1.00 0.00 O ATOM 548 CG2 THR A 479 4.407 3.355 -1.897 1.00 0.00 C ATOM 0 H THR A 479 6.842 2.762 -4.800 1.00 0.00 H new ATOM 0 HA THR A 479 6.865 3.003 -1.857 1.00 0.00 H new ATOM 0 HB THR A 479 4.742 1.360 -2.570 1.00 0.00 H new ATOM 0 HG1 THR A 479 4.498 3.613 -4.293 1.00 0.00 H new ATOM 0 HG21 THR A 479 3.323 3.283 -1.984 1.00 0.00 H new ATOM 0 HG22 THR A 479 4.705 3.127 -0.874 1.00 0.00 H new ATOM 0 HG23 THR A 479 4.725 4.366 -2.150 1.00 0.00 H new ATOM 556 N VAL A 480 7.143 0.518 -1.396 1.00 0.00 N ATOM 557 CA VAL A 480 7.706 -0.787 -1.094 1.00 0.00 C ATOM 558 C VAL A 480 6.699 -1.882 -1.417 1.00 0.00 C ATOM 559 O VAL A 480 5.504 -1.726 -1.167 1.00 0.00 O ATOM 560 CB VAL A 480 8.102 -0.872 0.394 1.00 0.00 C ATOM 561 CG1 VAL A 480 8.834 -2.167 0.702 1.00 0.00 C ATOM 562 CG2 VAL A 480 8.949 0.326 0.785 1.00 0.00 C ATOM 0 H VAL A 480 6.715 0.982 -0.595 1.00 0.00 H new ATOM 0 HA VAL A 480 8.597 -0.926 -1.707 1.00 0.00 H new ATOM 0 HB VAL A 480 7.186 -0.862 0.985 1.00 0.00 H new ATOM 0 HG11 VAL A 480 9.098 -2.193 1.759 1.00 0.00 H new ATOM 0 HG12 VAL A 480 8.189 -3.014 0.468 1.00 0.00 H new ATOM 0 HG13 VAL A 480 9.741 -2.224 0.100 1.00 0.00 H new ATOM 0 HG21 VAL A 480 9.220 0.252 1.838 1.00 0.00 H new ATOM 0 HG22 VAL A 480 9.854 0.346 0.177 1.00 0.00 H new ATOM 0 HG23 VAL A 480 8.382 1.242 0.621 1.00 0.00 H new ATOM 572 N TRP A 481 7.182 -2.983 -1.974 1.00 0.00 N ATOM 573 CA TRP A 481 6.311 -4.082 -2.364 1.00 0.00 C ATOM 574 C TRP A 481 6.175 -5.124 -1.258 1.00 0.00 C ATOM 575 O TRP A 481 7.109 -5.882 -0.981 1.00 0.00 O ATOM 576 CB TRP A 481 6.812 -4.751 -3.648 1.00 0.00 C ATOM 577 CG TRP A 481 6.626 -3.908 -4.872 1.00 0.00 C ATOM 578 CD1 TRP A 481 7.549 -3.653 -5.842 1.00 0.00 C ATOM 579 CD2 TRP A 481 5.441 -3.203 -5.250 1.00 0.00 C ATOM 580 NE1 TRP A 481 7.005 -2.842 -6.808 1.00 0.00 N ATOM 581 CE2 TRP A 481 5.713 -2.550 -6.465 1.00 0.00 C ATOM 582 CE3 TRP A 481 4.177 -3.064 -4.677 1.00 0.00 C ATOM 583 CZ2 TRP A 481 4.763 -1.768 -7.119 1.00 0.00 C ATOM 584 CZ3 TRP A 481 3.234 -2.294 -5.325 1.00 0.00 C ATOM 585 CH2 TRP A 481 3.531 -1.654 -6.537 1.00 0.00 C ATOM 0 H TRP A 481 8.172 -3.139 -2.166 1.00 0.00 H new ATOM 0 HA TRP A 481 5.326 -3.653 -2.546 1.00 0.00 H new ATOM 0 HB2 TRP A 481 7.870 -4.987 -3.536 1.00 0.00 H new ATOM 0 HB3 TRP A 481 6.287 -5.697 -3.784 1.00 0.00 H new ATOM 0 HD1 TRP A 481 8.560 -4.033 -5.850 1.00 0.00 H new ATOM 0 HE1 TRP A 481 7.486 -2.511 -7.645 1.00 0.00 H new ATOM 0 HE3 TRP A 481 3.941 -3.551 -3.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 481 4.991 -1.271 -8.050 1.00 0.00 H new ATOM 0 HZ3 TRP A 481 2.251 -2.182 -4.892 1.00 0.00 H new ATOM 0 HH2 TRP A 481 2.771 -1.059 -7.021 1.00 0.00 H new ATOM 596 N ARG A 482 5.011 -5.139 -0.621 1.00 0.00 N ATOM 597 CA ARG A 482 4.680 -6.161 0.366 1.00 0.00 C ATOM 598 C ARG A 482 3.257 -6.648 0.120 1.00 0.00 C ATOM 599 O ARG A 482 2.318 -5.862 0.192 1.00 0.00 O ATOM 600 CB ARG A 482 4.773 -5.604 1.796 1.00 0.00 C ATOM 601 CG ARG A 482 6.143 -5.080 2.200 1.00 0.00 C ATOM 602 CD ARG A 482 7.157 -6.199 2.360 1.00 0.00 C ATOM 603 NE ARG A 482 8.413 -5.712 2.933 1.00 0.00 N ATOM 604 CZ ARG A 482 9.610 -6.247 2.691 1.00 0.00 C ATOM 605 NH1 ARG A 482 9.722 -7.307 1.898 1.00 0.00 N ATOM 606 NH2 ARG A 482 10.692 -5.742 3.271 1.00 0.00 N ATOM 0 H ARG A 482 4.275 -4.449 -0.771 1.00 0.00 H new ATOM 0 HA ARG A 482 5.392 -6.980 0.265 1.00 0.00 H new ATOM 0 HB2 ARG A 482 4.048 -4.797 1.902 1.00 0.00 H new ATOM 0 HB3 ARG A 482 4.482 -6.389 2.494 1.00 0.00 H new ATOM 0 HG2 ARG A 482 6.497 -4.375 1.448 1.00 0.00 H new ATOM 0 HG3 ARG A 482 6.059 -4.531 3.138 1.00 0.00 H new ATOM 0 HD2 ARG A 482 6.742 -6.977 3.000 1.00 0.00 H new ATOM 0 HD3 ARG A 482 7.352 -6.655 1.389 1.00 0.00 H new ATOM 0 HE ARG A 482 8.369 -4.909 3.560 1.00 0.00 H new ATOM 0 HH11 ARG A 482 8.890 -7.715 1.471 1.00 0.00 H new ATOM 0 HH12 ARG A 482 10.640 -7.713 1.716 1.00 0.00 H new ATOM 0 HH21 ARG A 482 10.608 -4.945 3.902 1.00 0.00 H new ATOM 0 HH22 ARG A 482 11.608 -6.151 3.086 1.00 0.00 H new ATOM 620 N ARG A 483 3.089 -7.924 -0.188 1.00 0.00 N ATOM 621 CA ARG A 483 1.752 -8.464 -0.412 1.00 0.00 C ATOM 622 C ARG A 483 1.254 -9.210 0.821 1.00 0.00 C ATOM 623 O ARG A 483 0.282 -8.801 1.458 1.00 0.00 O ATOM 624 CB ARG A 483 1.723 -9.394 -1.628 1.00 0.00 C ATOM 625 CG ARG A 483 0.374 -10.067 -1.820 1.00 0.00 C ATOM 626 CD ARG A 483 0.353 -10.984 -3.028 1.00 0.00 C ATOM 627 NE ARG A 483 -0.821 -11.845 -3.003 1.00 0.00 N ATOM 628 CZ ARG A 483 -1.404 -12.352 -4.083 1.00 0.00 C ATOM 629 NH1 ARG A 483 -0.922 -12.092 -5.289 1.00 0.00 N ATOM 630 NH2 ARG A 483 -2.477 -13.118 -3.954 1.00 0.00 N ATOM 0 H ARG A 483 3.847 -8.599 -0.288 1.00 0.00 H new ATOM 0 HA ARG A 483 1.090 -7.621 -0.607 1.00 0.00 H new ATOM 0 HB2 ARG A 483 1.970 -8.823 -2.523 1.00 0.00 H new ATOM 0 HB3 ARG A 483 2.492 -10.158 -1.515 1.00 0.00 H new ATOM 0 HG2 ARG A 483 0.127 -10.641 -0.927 1.00 0.00 H new ATOM 0 HG3 ARG A 483 -0.397 -9.305 -1.932 1.00 0.00 H new ATOM 0 HD2 ARG A 483 0.354 -10.389 -3.942 1.00 0.00 H new ATOM 0 HD3 ARG A 483 1.256 -11.594 -3.043 1.00 0.00 H new ATOM 0 HE ARG A 483 -1.223 -12.074 -2.094 1.00 0.00 H new ATOM 0 HH11 ARG A 483 -0.098 -11.499 -5.392 1.00 0.00 H new ATOM 0 HH12 ARG A 483 -1.374 -12.485 -6.115 1.00 0.00 H new ATOM 0 HH21 ARG A 483 -2.853 -13.317 -3.027 1.00 0.00 H new ATOM 0 HH22 ARG A 483 -2.927 -13.509 -4.782 1.00 0.00 H new ATOM 644 N GLY A 484 1.932 -10.297 1.157 1.00 0.00 N ATOM 645 CA GLY A 484 1.524 -11.108 2.285 1.00 0.00 C ATOM 646 C GLY A 484 2.388 -10.858 3.501 1.00 0.00 C ATOM 647 O GLY A 484 3.614 -10.842 3.400 1.00 0.00 O ATOM 0 H GLY A 484 2.761 -10.633 0.666 1.00 0.00 H new ATOM 0 HA2 GLY A 484 0.483 -10.894 2.529 1.00 0.00 H new ATOM 0 HA3 GLY A 484 1.577 -12.162 2.012 1.00 0.00 H new ATOM 651 N HIS A 485 1.751 -10.643 4.639 1.00 0.00 N ATOM 652 CA HIS A 485 2.469 -10.414 5.882 1.00 0.00 C ATOM 653 C HIS A 485 2.576 -11.707 6.677 1.00 0.00 C ATOM 654 O HIS A 485 3.675 -12.303 6.698 1.00 0.00 O ATOM 655 CB HIS A 485 1.794 -9.314 6.715 1.00 0.00 C ATOM 656 CG HIS A 485 2.056 -7.936 6.200 1.00 0.00 C ATOM 657 ND1 HIS A 485 3.321 -7.439 5.988 1.00 0.00 N ATOM 658 CD2 HIS A 485 1.196 -6.942 5.844 1.00 0.00 C ATOM 659 CE1 HIS A 485 3.199 -6.194 5.520 1.00 0.00 C ATOM 660 NE2 HIS A 485 1.937 -5.843 5.416 1.00 0.00 N ATOM 661 OXT HIS A 485 1.559 -12.136 7.248 1.00 0.00 O ATOM 0 H HIS A 485 0.735 -10.622 4.728 1.00 0.00 H new ATOM 0 HA HIS A 485 3.475 -10.074 5.637 1.00 0.00 H new ATOM 0 HB2 HIS A 485 0.718 -9.489 6.732 1.00 0.00 H new ATOM 0 HB3 HIS A 485 2.144 -9.382 7.745 1.00 0.00 H new ATOM 0 HD1 HIS A 485 4.197 -7.933 6.158 1.00 0.00 H new ATOM 0 HD2 HIS A 485 0.118 -6.997 5.886 1.00 0.00 H new ATOM 0 HE1 HIS A 485 4.032 -5.557 5.260 1.00 0.00 H new