USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 332 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 432 THR OG1 : rot 173:sc= 0.932 USER MOD Set 1.2: A 436 THR OG1 : rot 72:sc= 1.2 USER MOD Single : A 422 THR OG1 : rot -1:sc= 0.00634 USER MOD Single : A 423 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.132) USER MOD Single : A 425 SER OG : rot -0:sc= 0.393 USER MOD Single : A 426 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 427 SER OG : rot 180:sc= 0.0526 USER MOD Single : A 433 GLN : amide:sc= -0.455 K(o=-0.46,f=-1.9) USER MOD Single : A 434 THR OG1 : rot 14:sc= 0.897 USER MOD Single : A 435 GLN : amide:sc= -0.496 X(o=-0.5,f=-0.11) USER MOD Single : A 441 THR OG1 : rot 180:sc= 0 USER MOD Single : A 442 THR OG1 : rot 180:sc= 0 USER MOD Single : A 445 LYS NZ :NH3+ -164:sc= -0.0153 (180deg=-0.219) USER MOD Single : A 447 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 449 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.454) USER MOD Single : A 452 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 455 LYS NZ :NH3+ 171:sc=-0.00852 (180deg=-0.0907) USER MOD Single : A 456 SER OG : rot 146:sc= -1.2! USER MOD Single : A 460 LYS NZ :NH3+ 166:sc= -0.0169 (180deg=-0.182) USER MOD Single : A 465 THR OG1 : rot 180:sc= 0 USER MOD Single : A 467 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 421 -10.369 -20.306 28.786 1.00 0.00 N ATOM 2 CA GLY A 421 -10.220 -20.351 27.312 1.00 0.00 C ATOM 3 C GLY A 421 -9.313 -19.255 26.796 1.00 0.00 C ATOM 4 O GLY A 421 -9.626 -18.592 25.803 1.00 0.00 O ATOM 0 HA2 GLY A 421 -9.819 -21.321 27.018 1.00 0.00 H new ATOM 0 HA3 GLY A 421 -11.201 -20.258 26.846 1.00 0.00 H new ATOM 10 N THR A 422 -8.179 -19.065 27.459 1.00 0.00 N ATOM 11 CA THR A 422 -7.218 -18.064 27.034 1.00 0.00 C ATOM 12 C THR A 422 -6.453 -18.560 25.807 1.00 0.00 C ATOM 13 O THR A 422 -6.168 -19.754 25.678 1.00 0.00 O ATOM 14 CB THR A 422 -6.232 -17.690 28.168 1.00 0.00 C ATOM 15 OG1 THR A 422 -5.534 -16.487 27.832 1.00 0.00 O ATOM 16 CG2 THR A 422 -5.224 -18.801 28.427 1.00 0.00 C ATOM 0 H THR A 422 -7.906 -19.590 28.290 1.00 0.00 H new ATOM 0 HA THR A 422 -7.772 -17.162 26.774 1.00 0.00 H new ATOM 0 HB THR A 422 -6.817 -17.541 29.076 1.00 0.00 H new ATOM 0 HG1 THR A 422 -5.822 -16.178 26.948 1.00 0.00 H new ATOM 0 HG21 THR A 422 -4.550 -18.501 29.229 1.00 0.00 H new ATOM 0 HG22 THR A 422 -5.751 -19.710 28.717 1.00 0.00 H new ATOM 0 HG23 THR A 422 -4.648 -18.989 27.521 1.00 0.00 H new ATOM 24 N LYS A 423 -6.195 -17.661 24.872 1.00 0.00 N ATOM 25 CA LYS A 423 -5.510 -18.023 23.641 1.00 0.00 C ATOM 26 C LYS A 423 -4.001 -17.952 23.824 1.00 0.00 C ATOM 27 O LYS A 423 -3.362 -16.992 23.385 1.00 0.00 O ATOM 28 CB LYS A 423 -5.961 -17.122 22.490 1.00 0.00 C ATOM 29 CG LYS A 423 -7.421 -17.320 22.112 1.00 0.00 C ATOM 30 CD LYS A 423 -7.709 -18.775 21.780 1.00 0.00 C ATOM 31 CE LYS A 423 -9.151 -18.982 21.352 1.00 0.00 C ATOM 32 NZ LYS A 423 -9.457 -18.298 20.070 1.00 0.00 N ATOM 0 H LYS A 423 -6.449 -16.676 24.941 1.00 0.00 H new ATOM 0 HA LYS A 423 -5.773 -19.051 23.392 1.00 0.00 H new ATOM 0 HB2 LYS A 423 -5.802 -16.080 22.769 1.00 0.00 H new ATOM 0 HB3 LYS A 423 -5.337 -17.317 21.618 1.00 0.00 H new ATOM 0 HG2 LYS A 423 -8.059 -16.999 22.935 1.00 0.00 H new ATOM 0 HG3 LYS A 423 -7.666 -16.693 21.255 1.00 0.00 H new ATOM 0 HD2 LYS A 423 -7.043 -19.104 20.983 1.00 0.00 H new ATOM 0 HD3 LYS A 423 -7.496 -19.395 22.651 1.00 0.00 H new ATOM 0 HE2 LYS A 423 -9.349 -20.049 21.249 1.00 0.00 H new ATOM 0 HE3 LYS A 423 -9.817 -18.608 22.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 423 -10.377 -18.626 19.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 423 -9.492 -17.270 20.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 423 -8.716 -18.518 19.374 1.00 0.00 H new ATOM 46 N ALA A 424 -3.469 -18.931 24.562 1.00 0.00 N ATOM 47 CA ALA A 424 -2.044 -19.010 24.906 1.00 0.00 C ATOM 48 C ALA A 424 -1.655 -17.951 25.939 1.00 0.00 C ATOM 49 O ALA A 424 -1.155 -18.277 27.017 1.00 0.00 O ATOM 50 CB ALA A 424 -1.170 -18.900 23.661 1.00 0.00 C ATOM 0 H ALA A 424 -4.021 -19.700 24.942 1.00 0.00 H new ATOM 0 HA ALA A 424 -1.873 -19.988 25.355 1.00 0.00 H new ATOM 0 HB1 ALA A 424 -0.120 -18.962 23.947 1.00 0.00 H new ATOM 0 HB2 ALA A 424 -1.408 -19.714 22.976 1.00 0.00 H new ATOM 0 HB3 ALA A 424 -1.356 -17.946 23.169 1.00 0.00 H new ATOM 56 N SER A 425 -1.963 -16.699 25.644 1.00 0.00 N ATOM 57 CA SER A 425 -1.736 -15.608 26.576 1.00 0.00 C ATOM 58 C SER A 425 -2.688 -14.462 26.269 1.00 0.00 C ATOM 59 O SER A 425 -2.606 -13.844 25.203 1.00 0.00 O ATOM 60 CB SER A 425 -0.284 -15.127 26.501 1.00 0.00 C ATOM 61 OG SER A 425 0.616 -16.161 26.871 1.00 0.00 O ATOM 0 H SER A 425 -2.375 -16.412 24.756 1.00 0.00 H new ATOM 0 HA SER A 425 -1.924 -15.967 27.588 1.00 0.00 H new ATOM 0 HB2 SER A 425 -0.061 -14.791 25.488 1.00 0.00 H new ATOM 0 HB3 SER A 425 -0.147 -14.269 27.159 1.00 0.00 H new ATOM 0 HG SER A 425 0.110 -16.967 27.106 1.00 0.00 H new ATOM 67 N LYS A 426 -3.636 -14.243 27.176 1.00 0.00 N ATOM 68 CA LYS A 426 -4.675 -13.228 27.007 1.00 0.00 C ATOM 69 C LYS A 426 -5.438 -13.432 25.694 1.00 0.00 C ATOM 70 O LYS A 426 -5.627 -14.567 25.243 1.00 0.00 O ATOM 71 CB LYS A 426 -4.067 -11.821 27.077 1.00 0.00 C ATOM 72 CG LYS A 426 -3.496 -11.477 28.444 1.00 0.00 C ATOM 73 CD LYS A 426 -2.906 -10.075 28.470 1.00 0.00 C ATOM 74 CE LYS A 426 -2.386 -9.713 29.853 1.00 0.00 C ATOM 75 NZ LYS A 426 -1.712 -8.386 29.867 1.00 0.00 N ATOM 0 H LYS A 426 -3.707 -14.764 28.050 1.00 0.00 H new ATOM 0 HA LYS A 426 -5.389 -13.333 27.823 1.00 0.00 H new ATOM 0 HB2 LYS A 426 -3.278 -11.737 26.330 1.00 0.00 H new ATOM 0 HB3 LYS A 426 -4.832 -11.089 26.816 1.00 0.00 H new ATOM 0 HG2 LYS A 426 -4.281 -11.556 29.197 1.00 0.00 H new ATOM 0 HG3 LYS A 426 -2.726 -12.201 28.710 1.00 0.00 H new ATOM 0 HD2 LYS A 426 -2.094 -10.008 27.746 1.00 0.00 H new ATOM 0 HD3 LYS A 426 -3.665 -9.354 28.166 1.00 0.00 H new ATOM 0 HE2 LYS A 426 -3.215 -9.706 30.561 1.00 0.00 H new ATOM 0 HE3 LYS A 426 -1.686 -10.478 30.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 426 -1.373 -8.179 30.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 426 -0.905 -8.399 29.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 426 -2.386 -7.651 29.572 1.00 0.00 H new ATOM 89 N SER A 427 -5.858 -12.338 25.077 1.00 0.00 N ATOM 90 CA SER A 427 -6.579 -12.399 23.816 1.00 0.00 C ATOM 91 C SER A 427 -5.620 -12.506 22.630 1.00 0.00 C ATOM 92 O SER A 427 -5.564 -11.617 21.781 1.00 0.00 O ATOM 93 CB SER A 427 -7.487 -11.176 23.674 1.00 0.00 C ATOM 94 OG SER A 427 -6.842 -9.995 24.134 1.00 0.00 O ATOM 0 H SER A 427 -5.711 -11.393 25.432 1.00 0.00 H new ATOM 0 HA SER A 427 -7.196 -13.298 23.817 1.00 0.00 H new ATOM 0 HB2 SER A 427 -7.773 -11.053 22.630 1.00 0.00 H new ATOM 0 HB3 SER A 427 -8.405 -11.335 24.240 1.00 0.00 H new ATOM 0 HG SER A 427 -7.446 -9.230 24.029 1.00 0.00 H new ATOM 100 N GLY A 428 -4.833 -13.576 22.603 1.00 0.00 N ATOM 101 CA GLY A 428 -3.883 -13.775 21.525 1.00 0.00 C ATOM 102 C GLY A 428 -4.571 -13.960 20.186 1.00 0.00 C ATOM 103 O GLY A 428 -5.458 -14.810 20.056 1.00 0.00 O ATOM 0 H GLY A 428 -4.836 -14.311 23.311 1.00 0.00 H new ATOM 0 HA2 GLY A 428 -3.211 -12.918 21.472 1.00 0.00 H new ATOM 0 HA3 GLY A 428 -3.269 -14.649 21.740 1.00 0.00 H new ATOM 107 N VAL A 429 -4.193 -13.134 19.211 1.00 0.00 N ATOM 108 CA VAL A 429 -4.804 -13.151 17.881 1.00 0.00 C ATOM 109 C VAL A 429 -6.322 -12.972 17.986 1.00 0.00 C ATOM 110 O VAL A 429 -7.090 -13.920 17.793 1.00 0.00 O ATOM 111 CB VAL A 429 -4.476 -14.451 17.104 1.00 0.00 C ATOM 112 CG1 VAL A 429 -4.943 -14.345 15.656 1.00 0.00 C ATOM 113 CG2 VAL A 429 -2.983 -14.751 17.163 1.00 0.00 C ATOM 0 H VAL A 429 -3.457 -12.436 19.319 1.00 0.00 H new ATOM 0 HA VAL A 429 -4.379 -12.317 17.322 1.00 0.00 H new ATOM 0 HB VAL A 429 -5.010 -15.274 17.578 1.00 0.00 H new ATOM 0 HG11 VAL A 429 -4.703 -15.268 15.128 1.00 0.00 H new ATOM 0 HG12 VAL A 429 -6.021 -14.183 15.632 1.00 0.00 H new ATOM 0 HG13 VAL A 429 -4.439 -13.508 15.172 1.00 0.00 H new ATOM 0 HG21 VAL A 429 -2.774 -15.668 16.611 1.00 0.00 H new ATOM 0 HG22 VAL A 429 -2.428 -13.925 16.718 1.00 0.00 H new ATOM 0 HG23 VAL A 429 -2.678 -14.875 18.202 1.00 0.00 H new ATOM 123 N PRO A 430 -6.774 -11.768 18.368 1.00 0.00 N ATOM 124 CA PRO A 430 -8.195 -11.489 18.554 1.00 0.00 C ATOM 125 C PRO A 430 -8.963 -11.537 17.240 1.00 0.00 C ATOM 126 O PRO A 430 -8.659 -10.796 16.304 1.00 0.00 O ATOM 127 CB PRO A 430 -8.230 -10.070 19.134 1.00 0.00 C ATOM 128 CG PRO A 430 -6.834 -9.776 19.565 1.00 0.00 C ATOM 129 CD PRO A 430 -5.942 -10.597 18.681 1.00 0.00 C ATOM 0 HA PRO A 430 -8.666 -12.230 19.200 1.00 0.00 H new ATOM 0 HB2 PRO A 430 -8.569 -9.351 18.389 1.00 0.00 H new ATOM 0 HB3 PRO A 430 -8.921 -10.008 19.975 1.00 0.00 H new ATOM 0 HG2 PRO A 430 -6.611 -8.714 19.464 1.00 0.00 H new ATOM 0 HG3 PRO A 430 -6.688 -10.035 20.614 1.00 0.00 H new ATOM 0 HD2 PRO A 430 -5.655 -10.054 17.781 1.00 0.00 H new ATOM 0 HD3 PRO A 430 -5.021 -10.881 19.189 1.00 0.00 H new ATOM 137 N VAL A 431 -9.962 -12.403 17.184 1.00 0.00 N ATOM 138 CA VAL A 431 -10.801 -12.518 16.004 1.00 0.00 C ATOM 139 C VAL A 431 -11.683 -11.278 15.862 1.00 0.00 C ATOM 140 O VAL A 431 -12.299 -10.824 16.827 1.00 0.00 O ATOM 141 CB VAL A 431 -11.671 -13.799 16.046 1.00 0.00 C ATOM 142 CG1 VAL A 431 -12.571 -13.823 17.273 1.00 0.00 C ATOM 143 CG2 VAL A 431 -12.493 -13.930 14.774 1.00 0.00 C ATOM 0 H VAL A 431 -10.211 -13.037 17.943 1.00 0.00 H new ATOM 0 HA VAL A 431 -10.148 -12.592 15.135 1.00 0.00 H new ATOM 0 HB VAL A 431 -10.998 -14.654 16.114 1.00 0.00 H new ATOM 0 HG11 VAL A 431 -13.167 -14.736 17.269 1.00 0.00 H new ATOM 0 HG12 VAL A 431 -11.959 -13.793 18.174 1.00 0.00 H new ATOM 0 HG13 VAL A 431 -13.233 -12.957 17.255 1.00 0.00 H new ATOM 0 HG21 VAL A 431 -13.097 -14.836 14.823 1.00 0.00 H new ATOM 0 HG22 VAL A 431 -13.146 -13.063 14.672 1.00 0.00 H new ATOM 0 HG23 VAL A 431 -11.826 -13.985 13.914 1.00 0.00 H new ATOM 153 N THR A 432 -11.660 -10.678 14.685 1.00 0.00 N ATOM 154 CA THR A 432 -12.387 -9.442 14.442 1.00 0.00 C ATOM 155 C THR A 432 -13.067 -9.484 13.080 1.00 0.00 C ATOM 156 O THR A 432 -12.923 -8.562 12.273 1.00 0.00 O ATOM 157 CB THR A 432 -11.449 -8.218 14.515 1.00 0.00 C ATOM 158 OG1 THR A 432 -10.265 -8.454 13.739 1.00 0.00 O ATOM 159 CG2 THR A 432 -11.062 -7.908 15.954 1.00 0.00 C ATOM 0 H THR A 432 -11.143 -11.028 13.878 1.00 0.00 H new ATOM 0 HA THR A 432 -13.144 -9.345 15.221 1.00 0.00 H new ATOM 0 HB THR A 432 -11.986 -7.361 14.108 1.00 0.00 H new ATOM 0 HG1 THR A 432 -9.731 -7.633 13.699 1.00 0.00 H new ATOM 0 HG21 THR A 432 -10.401 -7.041 15.974 1.00 0.00 H new ATOM 0 HG22 THR A 432 -11.960 -7.694 16.534 1.00 0.00 H new ATOM 0 HG23 THR A 432 -10.548 -8.767 16.386 1.00 0.00 H new ATOM 167 N GLN A 433 -13.750 -10.602 12.820 1.00 0.00 N ATOM 168 CA GLN A 433 -14.403 -10.860 11.533 1.00 0.00 C ATOM 169 C GLN A 433 -13.362 -11.177 10.462 1.00 0.00 C ATOM 170 O GLN A 433 -12.275 -10.600 10.455 1.00 0.00 O ATOM 171 CB GLN A 433 -15.280 -9.680 11.093 1.00 0.00 C ATOM 172 CG GLN A 433 -16.357 -9.295 12.097 1.00 0.00 C ATOM 173 CD GLN A 433 -17.363 -10.400 12.348 1.00 0.00 C ATOM 174 OE1 GLN A 433 -17.036 -11.447 12.909 1.00 0.00 O ATOM 175 NE2 GLN A 433 -18.599 -10.171 11.941 1.00 0.00 N ATOM 0 H GLN A 433 -13.866 -11.356 13.497 1.00 0.00 H new ATOM 0 HA GLN A 433 -15.054 -11.724 11.662 1.00 0.00 H new ATOM 0 HB2 GLN A 433 -14.642 -8.815 10.912 1.00 0.00 H new ATOM 0 HB3 GLN A 433 -15.756 -9.929 10.144 1.00 0.00 H new ATOM 0 HG2 GLN A 433 -15.884 -9.022 13.040 1.00 0.00 H new ATOM 0 HG3 GLN A 433 -16.882 -8.410 11.736 1.00 0.00 H new ATOM 0 HE21 GLN A 433 -18.829 -9.291 11.480 1.00 0.00 H new ATOM 0 HE22 GLN A 433 -19.323 -10.875 12.088 1.00 0.00 H new ATOM 184 N THR A 434 -13.677 -12.159 9.615 1.00 0.00 N ATOM 185 CA THR A 434 -12.755 -12.659 8.589 1.00 0.00 C ATOM 186 C THR A 434 -11.392 -12.981 9.199 1.00 0.00 C ATOM 187 O THR A 434 -10.362 -12.460 8.761 1.00 0.00 O ATOM 188 CB THR A 434 -12.598 -11.673 7.402 1.00 0.00 C ATOM 189 OG1 THR A 434 -12.146 -10.390 7.853 1.00 0.00 O ATOM 190 CG2 THR A 434 -13.915 -11.512 6.658 1.00 0.00 C ATOM 0 H THR A 434 -14.581 -12.632 9.620 1.00 0.00 H new ATOM 0 HA THR A 434 -13.192 -13.575 8.190 1.00 0.00 H new ATOM 0 HB THR A 434 -11.852 -12.091 6.726 1.00 0.00 H new ATOM 0 HG1 THR A 434 -11.824 -10.462 8.776 1.00 0.00 H new ATOM 0 HG21 THR A 434 -13.782 -10.816 5.830 1.00 0.00 H new ATOM 0 HG22 THR A 434 -14.235 -12.480 6.272 1.00 0.00 H new ATOM 0 HG23 THR A 434 -14.673 -11.125 7.339 1.00 0.00 H new ATOM 198 N GLN A 435 -11.433 -13.731 10.305 1.00 0.00 N ATOM 199 CA GLN A 435 -10.257 -14.005 11.125 1.00 0.00 C ATOM 200 C GLN A 435 -9.828 -12.733 11.857 1.00 0.00 C ATOM 201 O GLN A 435 -10.254 -12.491 12.987 1.00 0.00 O ATOM 202 CB GLN A 435 -9.106 -14.587 10.283 1.00 0.00 C ATOM 203 CG GLN A 435 -7.819 -14.807 11.062 1.00 0.00 C ATOM 204 CD GLN A 435 -8.039 -15.572 12.350 1.00 0.00 C ATOM 205 OE1 GLN A 435 -8.464 -16.726 12.340 1.00 0.00 O ATOM 206 NE2 GLN A 435 -7.759 -14.926 13.470 1.00 0.00 N ATOM 0 H GLN A 435 -12.287 -14.165 10.655 1.00 0.00 H new ATOM 0 HA GLN A 435 -10.518 -14.760 11.866 1.00 0.00 H new ATOM 0 HB2 GLN A 435 -9.427 -15.537 9.856 1.00 0.00 H new ATOM 0 HB3 GLN A 435 -8.903 -13.915 9.449 1.00 0.00 H new ATOM 0 HG2 GLN A 435 -7.110 -15.351 10.438 1.00 0.00 H new ATOM 0 HG3 GLN A 435 -7.368 -13.841 11.290 1.00 0.00 H new ATOM 0 HE21 GLN A 435 -7.408 -13.969 13.433 1.00 0.00 H new ATOM 0 HE22 GLN A 435 -7.894 -15.385 14.371 1.00 0.00 H new ATOM 215 N THR A 436 -9.106 -11.868 11.166 1.00 0.00 N ATOM 216 CA THR A 436 -8.725 -10.577 11.708 1.00 0.00 C ATOM 217 C THR A 436 -7.883 -9.819 10.690 1.00 0.00 C ATOM 218 O THR A 436 -7.041 -10.415 10.010 1.00 0.00 O ATOM 219 CB THR A 436 -7.956 -10.715 13.050 1.00 0.00 C ATOM 220 OG1 THR A 436 -7.753 -9.426 13.639 1.00 0.00 O ATOM 221 CG2 THR A 436 -6.614 -11.411 12.866 1.00 0.00 C ATOM 0 H THR A 436 -8.769 -12.040 10.219 1.00 0.00 H new ATOM 0 HA THR A 436 -9.638 -10.018 11.914 1.00 0.00 H new ATOM 0 HB THR A 436 -8.566 -11.330 13.712 1.00 0.00 H new ATOM 0 HG1 THR A 436 -8.604 -9.088 13.988 1.00 0.00 H new ATOM 0 HG21 THR A 436 -6.109 -11.487 13.829 1.00 0.00 H new ATOM 0 HG22 THR A 436 -6.775 -12.410 12.461 1.00 0.00 H new ATOM 0 HG23 THR A 436 -5.997 -10.835 12.177 1.00 0.00 H new ATOM 229 N ALA A 437 -8.217 -8.547 10.486 1.00 0.00 N ATOM 230 CA ALA A 437 -7.567 -7.722 9.475 1.00 0.00 C ATOM 231 C ALA A 437 -7.704 -8.359 8.092 1.00 0.00 C ATOM 232 O ALA A 437 -8.773 -8.865 7.738 1.00 0.00 O ATOM 233 CB ALA A 437 -6.102 -7.486 9.832 1.00 0.00 C ATOM 0 H ALA A 437 -8.942 -8.063 11.015 1.00 0.00 H new ATOM 0 HA ALA A 437 -8.064 -6.752 9.448 1.00 0.00 H new ATOM 0 HB1 ALA A 437 -5.635 -6.868 9.065 1.00 0.00 H new ATOM 0 HB2 ALA A 437 -6.039 -6.978 10.794 1.00 0.00 H new ATOM 0 HB3 ALA A 437 -5.583 -8.443 9.892 1.00 0.00 H new ATOM 239 N GLY A 438 -6.622 -8.360 7.329 1.00 0.00 N ATOM 240 CA GLY A 438 -6.641 -8.952 6.013 1.00 0.00 C ATOM 241 C GLY A 438 -5.250 -9.075 5.441 1.00 0.00 C ATOM 242 O GLY A 438 -4.458 -8.134 5.535 1.00 0.00 O ATOM 0 H GLY A 438 -5.726 -7.957 7.603 1.00 0.00 H new ATOM 0 HA2 GLY A 438 -7.103 -9.938 6.063 1.00 0.00 H new ATOM 0 HA3 GLY A 438 -7.256 -8.345 5.349 1.00 0.00 H new ATOM 246 N ALA A 439 -4.944 -10.247 4.890 1.00 0.00 N ATOM 247 CA ALA A 439 -3.630 -10.524 4.323 1.00 0.00 C ATOM 248 C ALA A 439 -2.539 -10.311 5.367 1.00 0.00 C ATOM 249 O ALA A 439 -1.673 -9.447 5.210 1.00 0.00 O ATOM 250 CB ALA A 439 -3.385 -9.660 3.096 1.00 0.00 C ATOM 0 H ALA A 439 -5.598 -11.027 4.825 1.00 0.00 H new ATOM 0 HA ALA A 439 -3.601 -11.569 4.013 1.00 0.00 H new ATOM 0 HB1 ALA A 439 -2.399 -9.881 2.687 1.00 0.00 H new ATOM 0 HB2 ALA A 439 -4.146 -9.871 2.344 1.00 0.00 H new ATOM 0 HB3 ALA A 439 -3.434 -8.608 3.376 1.00 0.00 H new ATOM 256 N ASP A 440 -2.633 -11.058 6.464 1.00 0.00 N ATOM 257 CA ASP A 440 -1.682 -10.928 7.565 1.00 0.00 C ATOM 258 C ASP A 440 -0.263 -11.194 7.080 1.00 0.00 C ATOM 259 O ASP A 440 0.047 -12.280 6.584 1.00 0.00 O ATOM 260 CB ASP A 440 -2.043 -11.874 8.723 1.00 0.00 C ATOM 261 CG ASP A 440 -1.959 -13.343 8.355 1.00 0.00 C ATOM 262 OD1 ASP A 440 -2.644 -13.766 7.402 1.00 0.00 O ATOM 263 OD2 ASP A 440 -1.225 -14.094 9.033 1.00 0.00 O ATOM 0 H ASP A 440 -3.358 -11.760 6.614 1.00 0.00 H new ATOM 0 HA ASP A 440 -1.736 -9.905 7.937 1.00 0.00 H new ATOM 0 HB2 ASP A 440 -1.375 -11.679 9.562 1.00 0.00 H new ATOM 0 HB3 ASP A 440 -3.054 -11.650 9.062 1.00 0.00 H new ATOM 268 N THR A 441 0.572 -10.165 7.184 1.00 0.00 N ATOM 269 CA THR A 441 1.959 -10.207 6.730 1.00 0.00 C ATOM 270 C THR A 441 2.504 -8.779 6.665 1.00 0.00 C ATOM 271 O THR A 441 3.691 -8.536 6.881 1.00 0.00 O ATOM 272 CB THR A 441 2.117 -10.906 5.349 1.00 0.00 C ATOM 273 OG1 THR A 441 3.503 -11.101 5.036 1.00 0.00 O ATOM 274 CG2 THR A 441 1.458 -10.110 4.233 1.00 0.00 C ATOM 0 H THR A 441 0.303 -9.269 7.590 1.00 0.00 H new ATOM 0 HA THR A 441 2.528 -10.800 7.446 1.00 0.00 H new ATOM 0 HB THR A 441 1.618 -11.872 5.423 1.00 0.00 H new ATOM 0 HG1 THR A 441 3.583 -11.543 4.165 1.00 0.00 H new ATOM 0 HG21 THR A 441 1.591 -10.633 3.286 1.00 0.00 H new ATOM 0 HG22 THR A 441 0.394 -10.003 4.442 1.00 0.00 H new ATOM 0 HG23 THR A 441 1.916 -9.123 4.171 1.00 0.00 H new ATOM 282 N THR A 442 1.597 -7.834 6.432 1.00 0.00 N ATOM 283 CA THR A 442 1.930 -6.421 6.398 1.00 0.00 C ATOM 284 C THR A 442 0.659 -5.595 6.574 1.00 0.00 C ATOM 285 O THR A 442 -0.410 -5.983 6.094 1.00 0.00 O ATOM 286 CB THR A 442 2.645 -6.025 5.083 1.00 0.00 C ATOM 287 OG1 THR A 442 2.808 -4.602 5.009 1.00 0.00 O ATOM 288 CG2 THR A 442 1.877 -6.511 3.862 1.00 0.00 C ATOM 0 H THR A 442 0.611 -8.031 6.262 1.00 0.00 H new ATOM 0 HA THR A 442 2.621 -6.218 7.216 1.00 0.00 H new ATOM 0 HB THR A 442 3.624 -6.504 5.088 1.00 0.00 H new ATOM 0 HG1 THR A 442 3.263 -4.368 4.173 1.00 0.00 H new ATOM 0 HG21 THR A 442 2.408 -6.215 2.957 1.00 0.00 H new ATOM 0 HG22 THR A 442 1.792 -7.597 3.894 1.00 0.00 H new ATOM 0 HG23 THR A 442 0.881 -6.069 3.859 1.00 0.00 H new ATOM 296 N ALA A 443 0.746 -4.559 7.399 1.00 0.00 N ATOM 297 CA ALA A 443 -0.423 -3.770 7.766 1.00 0.00 C ATOM 298 C ALA A 443 -1.023 -3.049 6.564 1.00 0.00 C ATOM 299 O ALA A 443 -2.215 -3.179 6.288 1.00 0.00 O ATOM 300 CB ALA A 443 -0.061 -2.769 8.848 1.00 0.00 C ATOM 0 H ALA A 443 1.617 -4.245 7.828 1.00 0.00 H new ATOM 0 HA ALA A 443 -1.177 -4.459 8.147 1.00 0.00 H new ATOM 0 HB1 ALA A 443 -0.943 -2.186 9.114 1.00 0.00 H new ATOM 0 HB2 ALA A 443 0.302 -3.300 9.728 1.00 0.00 H new ATOM 0 HB3 ALA A 443 0.718 -2.102 8.480 1.00 0.00 H new ATOM 306 N GLU A 444 -0.222 -2.237 5.890 1.00 0.00 N ATOM 307 CA GLU A 444 -0.724 -1.440 4.787 1.00 0.00 C ATOM 308 C GLU A 444 -0.052 -1.821 3.478 1.00 0.00 C ATOM 309 O GLU A 444 -0.071 -1.070 2.504 1.00 0.00 O ATOM 310 CB GLU A 444 -0.550 0.061 5.083 1.00 0.00 C ATOM 311 CG GLU A 444 0.879 0.593 4.944 1.00 0.00 C ATOM 312 CD GLU A 444 1.867 0.017 5.946 1.00 0.00 C ATOM 313 OE1 GLU A 444 2.178 -1.192 5.865 1.00 0.00 O ATOM 314 OE2 GLU A 444 2.352 0.780 6.807 1.00 0.00 O ATOM 0 H GLU A 444 0.771 -2.115 6.088 1.00 0.00 H new ATOM 0 HA GLU A 444 -1.789 -1.646 4.679 1.00 0.00 H new ATOM 0 HB2 GLU A 444 -1.197 0.625 4.411 1.00 0.00 H new ATOM 0 HB3 GLU A 444 -0.896 0.257 6.098 1.00 0.00 H new ATOM 0 HG2 GLU A 444 1.236 0.379 3.937 1.00 0.00 H new ATOM 0 HG3 GLU A 444 0.862 1.677 5.053 1.00 0.00 H new ATOM 321 N LYS A 445 0.578 -2.978 3.500 1.00 0.00 N ATOM 322 CA LYS A 445 1.327 -3.489 2.365 1.00 0.00 C ATOM 323 C LYS A 445 2.479 -2.559 2.055 1.00 0.00 C ATOM 324 O LYS A 445 2.893 -2.410 0.902 1.00 0.00 O ATOM 325 CB LYS A 445 0.423 -3.686 1.149 1.00 0.00 C ATOM 326 CG LYS A 445 -0.218 -5.063 1.095 1.00 0.00 C ATOM 327 CD LYS A 445 -1.163 -5.199 -0.084 1.00 0.00 C ATOM 328 CE LYS A 445 -2.463 -4.452 0.153 1.00 0.00 C ATOM 329 NZ LYS A 445 -3.292 -5.095 1.211 1.00 0.00 N ATOM 0 H LYS A 445 0.586 -3.596 4.311 1.00 0.00 H new ATOM 0 HA LYS A 445 1.731 -4.468 2.622 1.00 0.00 H new ATOM 0 HB2 LYS A 445 -0.360 -2.928 1.160 1.00 0.00 H new ATOM 0 HB3 LYS A 445 1.006 -3.528 0.242 1.00 0.00 H new ATOM 0 HG2 LYS A 445 0.560 -5.824 1.027 1.00 0.00 H new ATOM 0 HG3 LYS A 445 -0.763 -5.247 2.021 1.00 0.00 H new ATOM 0 HD2 LYS A 445 -0.681 -4.816 -0.983 1.00 0.00 H new ATOM 0 HD3 LYS A 445 -1.376 -6.253 -0.261 1.00 0.00 H new ATOM 0 HE2 LYS A 445 -2.243 -3.424 0.440 1.00 0.00 H new ATOM 0 HE3 LYS A 445 -3.031 -4.409 -0.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 445 -4.265 -4.732 1.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 445 -3.298 -6.125 1.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 445 -2.892 -4.877 2.146 1.00 0.00 H new ATOM 343 N CYS A 446 2.980 -1.943 3.126 1.00 0.00 N ATOM 344 CA CYS A 446 4.128 -1.060 3.077 1.00 0.00 C ATOM 345 C CYS A 446 3.811 0.240 2.358 1.00 0.00 C ATOM 346 O CYS A 446 4.712 0.989 1.992 1.00 0.00 O ATOM 347 CB CYS A 446 5.287 -1.754 2.385 1.00 0.00 C ATOM 348 SG CYS A 446 5.885 -3.271 3.204 1.00 0.00 S ATOM 0 H CYS A 446 2.589 -2.050 4.062 1.00 0.00 H new ATOM 0 HA CYS A 446 4.400 -0.818 4.104 1.00 0.00 H new ATOM 0 HB2 CYS A 446 4.985 -2.004 1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 446 6.116 -1.051 2.307 1.00 0.00 H new ATOM 353 N LYS A 447 2.532 0.485 2.144 1.00 0.00 N ATOM 354 CA LYS A 447 2.088 1.658 1.407 1.00 0.00 C ATOM 355 C LYS A 447 2.582 2.955 2.044 1.00 0.00 C ATOM 356 O LYS A 447 2.151 3.328 3.136 1.00 0.00 O ATOM 357 CB LYS A 447 0.562 1.683 1.311 1.00 0.00 C ATOM 358 CG LYS A 447 0.036 2.929 0.626 1.00 0.00 C ATOM 359 CD LYS A 447 -1.484 2.963 0.573 1.00 0.00 C ATOM 360 CE LYS A 447 -2.038 1.842 -0.288 1.00 0.00 C ATOM 361 NZ LYS A 447 -3.507 1.958 -0.469 1.00 0.00 N ATOM 0 H LYS A 447 1.776 -0.116 2.472 1.00 0.00 H new ATOM 0 HA LYS A 447 2.517 1.589 0.407 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.223 0.803 0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.138 1.619 2.313 1.00 0.00 H new ATOM 0 HG2 LYS A 447 0.398 3.811 1.154 1.00 0.00 H new ATOM 0 HG3 LYS A 447 0.434 2.978 -0.388 1.00 0.00 H new ATOM 0 HD2 LYS A 447 -1.886 2.880 1.583 1.00 0.00 H new ATOM 0 HD3 LYS A 447 -1.814 3.924 0.177 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -1.550 1.857 -1.262 1.00 0.00 H new ATOM 0 HE3 LYS A 447 -1.803 0.882 0.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -3.847 1.174 -1.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -3.975 1.918 0.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -3.730 2.863 -0.930 1.00 0.00 H new ATOM 375 N GLY A 448 3.384 3.691 1.284 1.00 0.00 N ATOM 376 CA GLY A 448 3.827 5.010 1.700 1.00 0.00 C ATOM 377 C GLY A 448 4.533 5.024 3.042 1.00 0.00 C ATOM 378 O GLY A 448 4.225 5.856 3.896 1.00 0.00 O ATOM 0 H GLY A 448 3.740 3.394 0.375 1.00 0.00 H new ATOM 0 HA2 GLY A 448 4.499 5.413 0.942 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.964 5.675 1.747 1.00 0.00 H new ATOM 382 N LYS A 449 5.458 4.097 3.250 1.00 0.00 N ATOM 383 CA LYS A 449 6.178 4.035 4.514 1.00 0.00 C ATOM 384 C LYS A 449 7.463 4.866 4.479 1.00 0.00 C ATOM 385 O LYS A 449 7.793 5.546 5.449 1.00 0.00 O ATOM 386 CB LYS A 449 6.480 2.586 4.912 1.00 0.00 C ATOM 387 CG LYS A 449 7.247 1.777 3.879 1.00 0.00 C ATOM 388 CD LYS A 449 7.916 0.567 4.515 1.00 0.00 C ATOM 389 CE LYS A 449 6.966 -0.219 5.407 1.00 0.00 C ATOM 390 NZ LYS A 449 7.695 -1.189 6.269 1.00 0.00 N ATOM 0 H LYS A 449 5.725 3.386 2.569 1.00 0.00 H new ATOM 0 HA LYS A 449 5.526 4.468 5.273 1.00 0.00 H new ATOM 0 HB2 LYS A 449 7.050 2.593 5.841 1.00 0.00 H new ATOM 0 HB3 LYS A 449 5.538 2.079 5.120 1.00 0.00 H new ATOM 0 HG2 LYS A 449 6.568 1.449 3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 449 8.001 2.407 3.407 1.00 0.00 H new ATOM 0 HD2 LYS A 449 8.299 -0.087 3.731 1.00 0.00 H new ATOM 0 HD3 LYS A 449 8.773 0.896 5.103 1.00 0.00 H new ATOM 0 HE2 LYS A 449 6.401 0.471 6.033 1.00 0.00 H new ATOM 0 HE3 LYS A 449 6.244 -0.753 4.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 7.085 -2.009 6.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 8.558 -1.506 5.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 7.952 -0.731 7.166 1.00 0.00 H new ATOM 404 N GLY A 450 8.188 4.801 3.369 1.00 0.00 N ATOM 405 CA GLY A 450 9.435 5.536 3.255 1.00 0.00 C ATOM 406 C GLY A 450 10.599 4.629 2.917 1.00 0.00 C ATOM 407 O GLY A 450 10.552 3.430 3.190 1.00 0.00 O ATOM 0 H GLY A 450 7.936 4.253 2.546 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.336 6.301 2.485 1.00 0.00 H new ATOM 0 HA3 GLY A 450 9.638 6.053 4.193 1.00 0.00 H new ATOM 411 N GLU A 451 11.602 5.177 2.241 1.00 0.00 N ATOM 412 CA GLU A 451 12.744 4.396 1.779 1.00 0.00 C ATOM 413 C GLU A 451 13.565 3.876 2.957 1.00 0.00 C ATOM 414 O GLU A 451 14.045 2.741 2.930 1.00 0.00 O ATOM 415 CB GLU A 451 13.609 5.244 0.835 1.00 0.00 C ATOM 416 CG GLU A 451 14.653 4.457 0.054 1.00 0.00 C ATOM 417 CD GLU A 451 15.990 4.346 0.763 1.00 0.00 C ATOM 418 OE1 GLU A 451 16.129 4.874 1.884 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.914 3.735 0.190 1.00 0.00 O ATOM 0 H GLU A 451 11.647 6.167 1.999 1.00 0.00 H new ATOM 0 HA GLU A 451 12.375 3.530 1.230 1.00 0.00 H new ATOM 0 HB2 GLU A 451 12.957 5.758 0.129 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.115 6.013 1.419 1.00 0.00 H new ATOM 0 HG2 GLU A 451 14.270 3.455 -0.139 1.00 0.00 H new ATOM 0 HG3 GLU A 451 14.804 4.933 -0.915 1.00 0.00 H new ATOM 426 N LYS A 452 13.647 4.669 4.019 1.00 0.00 N ATOM 427 CA LYS A 452 14.358 4.273 5.231 1.00 0.00 C ATOM 428 C LYS A 452 13.501 3.333 6.070 1.00 0.00 C ATOM 429 O LYS A 452 13.465 3.428 7.300 1.00 0.00 O ATOM 430 CB LYS A 452 14.740 5.505 6.053 1.00 0.00 C ATOM 431 CG LYS A 452 15.620 6.493 5.304 1.00 0.00 C ATOM 432 CD LYS A 452 16.028 7.657 6.190 1.00 0.00 C ATOM 433 CE LYS A 452 14.824 8.473 6.639 1.00 0.00 C ATOM 434 NZ LYS A 452 15.203 9.545 7.594 1.00 0.00 N ATOM 0 H LYS A 452 13.227 5.597 4.066 1.00 0.00 H new ATOM 0 HA LYS A 452 15.268 3.750 4.938 1.00 0.00 H new ATOM 0 HB2 LYS A 452 13.830 6.013 6.373 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.259 5.182 6.955 1.00 0.00 H new ATOM 0 HG2 LYS A 452 16.511 5.983 4.938 1.00 0.00 H new ATOM 0 HG3 LYS A 452 15.086 6.868 4.431 1.00 0.00 H new ATOM 0 HD2 LYS A 452 16.558 7.280 7.064 1.00 0.00 H new ATOM 0 HD3 LYS A 452 16.722 8.300 5.649 1.00 0.00 H new ATOM 0 HE2 LYS A 452 14.342 8.917 5.768 1.00 0.00 H new ATOM 0 HE3 LYS A 452 14.093 7.813 7.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 14.354 10.076 7.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 15.640 9.120 8.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 15.881 10.190 7.141 1.00 0.00 H new ATOM 448 N ASP A 453 12.790 2.453 5.388 1.00 0.00 N ATOM 449 CA ASP A 453 11.900 1.495 6.026 1.00 0.00 C ATOM 450 C ASP A 453 11.503 0.423 5.021 1.00 0.00 C ATOM 451 O ASP A 453 11.428 -0.761 5.345 1.00 0.00 O ATOM 452 CB ASP A 453 10.644 2.207 6.542 1.00 0.00 C ATOM 453 CG ASP A 453 9.722 1.302 7.343 1.00 0.00 C ATOM 454 OD1 ASP A 453 10.158 0.216 7.779 1.00 0.00 O ATOM 455 OD2 ASP A 453 8.557 1.684 7.563 1.00 0.00 O ATOM 0 H ASP A 453 12.813 2.381 4.371 1.00 0.00 H new ATOM 0 HA ASP A 453 12.417 1.033 6.867 1.00 0.00 H new ATOM 0 HB2 ASP A 453 10.943 3.050 7.164 1.00 0.00 H new ATOM 0 HB3 ASP A 453 10.093 2.616 5.695 1.00 0.00 H new ATOM 460 N CYS A 454 11.181 0.868 3.814 1.00 0.00 N ATOM 461 CA CYS A 454 10.698 -0.012 2.759 1.00 0.00 C ATOM 462 C CYS A 454 11.744 -1.028 2.334 1.00 0.00 C ATOM 463 O CYS A 454 12.674 -0.709 1.592 1.00 0.00 O ATOM 464 CB CYS A 454 10.262 0.809 1.544 1.00 0.00 C ATOM 465 SG CYS A 454 9.615 -0.185 0.158 1.00 0.00 S ATOM 0 H CYS A 454 11.247 1.848 3.539 1.00 0.00 H new ATOM 0 HA CYS A 454 9.846 -0.559 3.164 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.495 1.518 1.856 1.00 0.00 H new ATOM 0 HB3 CYS A 454 11.112 1.393 1.191 1.00 0.00 H new ATOM 470 N LYS A 455 11.454 -2.277 2.644 1.00 0.00 N ATOM 471 CA LYS A 455 12.203 -3.401 2.122 1.00 0.00 C ATOM 472 C LYS A 455 11.514 -4.692 2.459 1.00 0.00 C ATOM 473 O LYS A 455 10.945 -4.845 3.543 1.00 0.00 O ATOM 474 CB LYS A 455 13.653 -3.457 2.596 1.00 0.00 C ATOM 475 CG LYS A 455 13.879 -3.171 4.079 1.00 0.00 C ATOM 476 CD LYS A 455 13.616 -4.391 4.953 1.00 0.00 C ATOM 477 CE LYS A 455 14.446 -5.593 4.515 1.00 0.00 C ATOM 478 NZ LYS A 455 15.904 -5.298 4.506 1.00 0.00 N ATOM 0 H LYS A 455 10.690 -2.540 3.267 1.00 0.00 H new ATOM 0 HA LYS A 455 12.235 -3.256 1.042 1.00 0.00 H new ATOM 0 HB2 LYS A 455 14.051 -4.447 2.371 1.00 0.00 H new ATOM 0 HB3 LYS A 455 14.233 -2.741 2.015 1.00 0.00 H new ATOM 0 HG2 LYS A 455 14.905 -2.834 4.229 1.00 0.00 H new ATOM 0 HG3 LYS A 455 13.227 -2.356 4.392 1.00 0.00 H new ATOM 0 HD2 LYS A 455 13.845 -4.150 5.991 1.00 0.00 H new ATOM 0 HD3 LYS A 455 12.557 -4.646 4.911 1.00 0.00 H new ATOM 0 HE2 LYS A 455 14.251 -6.430 5.185 1.00 0.00 H new ATOM 0 HE3 LYS A 455 14.134 -5.903 3.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 16.435 -6.179 4.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 16.118 -4.626 3.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 16.180 -4.883 5.419 1.00 0.00 H new ATOM 492 N SER A 456 11.502 -5.566 1.477 1.00 0.00 N ATOM 493 CA SER A 456 10.830 -6.838 1.550 1.00 0.00 C ATOM 494 C SER A 456 10.826 -7.452 0.163 1.00 0.00 C ATOM 495 O SER A 456 10.596 -6.754 -0.822 1.00 0.00 O ATOM 496 CB SER A 456 9.393 -6.666 2.067 1.00 0.00 C ATOM 497 OG SER A 456 8.617 -7.830 1.850 1.00 0.00 O ATOM 0 H SER A 456 11.971 -5.405 0.586 1.00 0.00 H new ATOM 0 HA SER A 456 11.353 -7.493 2.247 1.00 0.00 H new ATOM 0 HB2 SER A 456 9.414 -6.436 3.132 1.00 0.00 H new ATOM 0 HB3 SER A 456 8.925 -5.818 1.567 1.00 0.00 H new ATOM 0 HG SER A 456 7.979 -7.940 2.586 1.00 0.00 H new ATOM 503 N PRO A 457 10.998 -8.773 0.051 1.00 0.00 N ATOM 504 CA PRO A 457 10.852 -9.456 -1.227 1.00 0.00 C ATOM 505 C PRO A 457 9.381 -9.482 -1.641 1.00 0.00 C ATOM 506 O PRO A 457 9.000 -10.102 -2.635 1.00 0.00 O ATOM 507 CB PRO A 457 11.372 -10.863 -0.939 1.00 0.00 C ATOM 508 CG PRO A 457 11.121 -11.071 0.516 1.00 0.00 C ATOM 509 CD PRO A 457 11.202 -9.714 1.167 1.00 0.00 C ATOM 0 HA PRO A 457 11.388 -8.974 -2.044 1.00 0.00 H new ATOM 0 HB2 PRO A 457 10.851 -11.608 -1.541 1.00 0.00 H new ATOM 0 HB3 PRO A 457 12.433 -10.948 -1.174 1.00 0.00 H new ATOM 0 HG2 PRO A 457 10.142 -11.521 0.679 1.00 0.00 H new ATOM 0 HG3 PRO A 457 11.859 -11.750 0.943 1.00 0.00 H new ATOM 0 HD2 PRO A 457 10.439 -9.593 1.936 1.00 0.00 H new ATOM 0 HD3 PRO A 457 12.167 -9.559 1.649 1.00 0.00 H new ATOM 517 N ASP A 458 8.575 -8.750 -0.875 1.00 0.00 N ATOM 518 CA ASP A 458 7.156 -8.610 -1.127 1.00 0.00 C ATOM 519 C ASP A 458 6.829 -7.164 -1.473 1.00 0.00 C ATOM 520 O ASP A 458 6.219 -6.882 -2.501 1.00 0.00 O ATOM 521 CB ASP A 458 6.367 -9.023 0.115 1.00 0.00 C ATOM 522 CG ASP A 458 6.268 -10.524 0.306 1.00 0.00 C ATOM 523 OD1 ASP A 458 6.616 -11.282 -0.622 1.00 0.00 O ATOM 524 OD2 ASP A 458 5.813 -10.958 1.385 1.00 0.00 O ATOM 0 H ASP A 458 8.899 -8.235 -0.056 1.00 0.00 H new ATOM 0 HA ASP A 458 6.882 -9.252 -1.964 1.00 0.00 H new ATOM 0 HB2 ASP A 458 6.837 -8.584 0.995 1.00 0.00 H new ATOM 0 HB3 ASP A 458 5.361 -8.607 0.050 1.00 0.00 H new ATOM 529 N CYS A 459 7.267 -6.247 -0.616 1.00 0.00 N ATOM 530 CA CYS A 459 7.026 -4.826 -0.833 1.00 0.00 C ATOM 531 C CYS A 459 8.058 -4.245 -1.794 1.00 0.00 C ATOM 532 O CYS A 459 9.258 -4.474 -1.645 1.00 0.00 O ATOM 533 CB CYS A 459 7.047 -4.059 0.492 1.00 0.00 C ATOM 534 SG CYS A 459 5.843 -4.666 1.726 1.00 0.00 S ATOM 0 H CYS A 459 7.789 -6.462 0.233 1.00 0.00 H new ATOM 0 HA CYS A 459 6.036 -4.718 -1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 459 8.049 -4.119 0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.847 -3.006 0.293 1.00 0.00 H new ATOM 539 N LYS A 460 7.587 -3.508 -2.788 1.00 0.00 N ATOM 540 CA LYS A 460 8.469 -2.919 -3.785 1.00 0.00 C ATOM 541 C LYS A 460 8.513 -1.401 -3.656 1.00 0.00 C ATOM 542 O LYS A 460 7.487 -0.755 -3.423 1.00 0.00 O ATOM 543 CB LYS A 460 8.021 -3.307 -5.197 1.00 0.00 C ATOM 544 CG LYS A 460 8.153 -4.792 -5.506 1.00 0.00 C ATOM 545 CD LYS A 460 9.583 -5.271 -5.337 1.00 0.00 C ATOM 546 CE LYS A 460 9.762 -6.692 -5.845 1.00 0.00 C ATOM 547 NZ LYS A 460 9.649 -6.772 -7.327 1.00 0.00 N ATOM 0 H LYS A 460 6.597 -3.303 -2.926 1.00 0.00 H new ATOM 0 HA LYS A 460 9.472 -3.309 -3.609 1.00 0.00 H new ATOM 0 HB2 LYS A 460 6.981 -3.010 -5.331 1.00 0.00 H new ATOM 0 HB3 LYS A 460 8.609 -2.743 -5.921 1.00 0.00 H new ATOM 0 HG2 LYS A 460 7.497 -5.361 -4.847 1.00 0.00 H new ATOM 0 HG3 LYS A 460 7.823 -4.983 -6.527 1.00 0.00 H new ATOM 0 HD2 LYS A 460 10.256 -4.604 -5.875 1.00 0.00 H new ATOM 0 HD3 LYS A 460 9.861 -5.223 -4.284 1.00 0.00 H new ATOM 0 HE2 LYS A 460 10.737 -7.068 -5.535 1.00 0.00 H new ATOM 0 HE3 LYS A 460 9.012 -7.338 -5.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 10.006 -7.693 -7.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 8.652 -6.669 -7.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 10.210 -6.010 -7.760 1.00 0.00 H new ATOM 561 N TRP A 461 9.695 -0.834 -3.856 1.00 0.00 N ATOM 562 CA TRP A 461 9.864 0.611 -3.844 1.00 0.00 C ATOM 563 C TRP A 461 9.564 1.176 -5.231 1.00 0.00 C ATOM 564 O TRP A 461 10.126 0.723 -6.231 1.00 0.00 O ATOM 565 CB TRP A 461 11.287 0.984 -3.420 1.00 0.00 C ATOM 566 CG TRP A 461 11.481 2.450 -3.194 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.299 3.287 -3.892 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.858 3.250 -2.182 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.214 4.560 -3.383 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.339 4.561 -2.331 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.940 2.982 -1.168 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.929 5.602 -1.503 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.536 4.013 -0.349 1.00 0.00 C ATOM 574 CH2 TRP A 461 10.031 5.308 -0.520 1.00 0.00 C ATOM 0 H TRP A 461 10.554 -1.356 -4.029 1.00 0.00 H new ATOM 0 HA TRP A 461 9.168 1.039 -3.123 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.536 0.448 -2.504 1.00 0.00 H new ATOM 0 HB3 TRP A 461 11.985 0.648 -4.186 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.923 2.993 -4.723 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.721 5.373 -3.733 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.552 1.984 -1.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 11.308 6.605 -1.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.824 3.817 0.439 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.695 6.093 0.141 1.00 0.00 H new ATOM 585 N GLU A 462 8.628 2.104 -5.299 1.00 0.00 N ATOM 586 CA GLU A 462 8.198 2.661 -6.570 1.00 0.00 C ATOM 587 C GLU A 462 8.786 4.058 -6.775 1.00 0.00 C ATOM 588 O GLU A 462 8.054 5.030 -6.961 1.00 0.00 O ATOM 589 CB GLU A 462 6.668 2.706 -6.627 1.00 0.00 C ATOM 590 CG GLU A 462 6.109 2.894 -8.028 1.00 0.00 C ATOM 591 CD GLU A 462 6.376 1.701 -8.918 1.00 0.00 C ATOM 592 OE1 GLU A 462 5.760 0.636 -8.691 1.00 0.00 O ATOM 593 OE2 GLU A 462 7.209 1.815 -9.841 1.00 0.00 O ATOM 0 H GLU A 462 8.148 2.490 -4.486 1.00 0.00 H new ATOM 0 HA GLU A 462 8.562 2.022 -7.374 1.00 0.00 H new ATOM 0 HB2 GLU A 462 6.271 1.781 -6.209 1.00 0.00 H new ATOM 0 HB3 GLU A 462 6.314 3.519 -5.993 1.00 0.00 H new ATOM 0 HG2 GLU A 462 5.034 3.066 -7.968 1.00 0.00 H new ATOM 0 HG3 GLU A 462 6.550 3.785 -8.476 1.00 0.00 H new ATOM 600 N GLY A 463 10.108 4.155 -6.702 1.00 0.00 N ATOM 601 CA GLY A 463 10.782 5.429 -6.898 1.00 0.00 C ATOM 602 C GLY A 463 10.684 6.353 -5.697 1.00 0.00 C ATOM 603 O GLY A 463 11.697 6.855 -5.209 1.00 0.00 O ATOM 0 H GLY A 463 10.730 3.370 -6.509 1.00 0.00 H new ATOM 0 HA2 GLY A 463 11.833 5.245 -7.121 1.00 0.00 H new ATOM 0 HA3 GLY A 463 10.354 5.928 -7.767 1.00 0.00 H new ATOM 607 N GLY A 464 9.470 6.577 -5.217 1.00 0.00 N ATOM 608 CA GLY A 464 9.273 7.445 -4.078 1.00 0.00 C ATOM 609 C GLY A 464 8.038 7.075 -3.288 1.00 0.00 C ATOM 610 O GLY A 464 7.389 7.933 -2.694 1.00 0.00 O ATOM 0 H GLY A 464 8.616 6.171 -5.599 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.147 7.394 -3.429 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.189 8.477 -4.419 1.00 0.00 H new ATOM 614 N THR A 465 7.747 5.785 -3.242 1.00 0.00 N ATOM 615 CA THR A 465 6.616 5.277 -2.483 1.00 0.00 C ATOM 616 C THR A 465 6.658 3.752 -2.443 1.00 0.00 C ATOM 617 O THR A 465 7.004 3.107 -3.429 1.00 0.00 O ATOM 618 CB THR A 465 5.263 5.756 -3.067 1.00 0.00 C ATOM 619 OG1 THR A 465 4.177 5.274 -2.266 1.00 0.00 O ATOM 620 CG2 THR A 465 5.077 5.291 -4.504 1.00 0.00 C ATOM 0 H THR A 465 8.284 5.065 -3.726 1.00 0.00 H new ATOM 0 HA THR A 465 6.694 5.672 -1.470 1.00 0.00 H new ATOM 0 HB THR A 465 5.271 6.846 -3.057 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.328 5.585 -2.645 1.00 0.00 H new ATOM 0 HG21 THR A 465 4.117 5.646 -4.880 1.00 0.00 H new ATOM 0 HG22 THR A 465 5.880 5.692 -5.123 1.00 0.00 H new ATOM 0 HG23 THR A 465 5.101 4.202 -4.540 1.00 0.00 H new ATOM 628 N CYS A 466 6.448 3.192 -1.266 1.00 0.00 N ATOM 629 CA CYS A 466 6.529 1.751 -1.083 1.00 0.00 C ATOM 630 C CYS A 466 5.154 1.126 -1.274 1.00 0.00 C ATOM 631 O CYS A 466 4.148 1.706 -0.857 1.00 0.00 O ATOM 632 CB CYS A 466 7.058 1.426 0.315 1.00 0.00 C ATOM 633 SG CYS A 466 7.626 -0.291 0.526 1.00 0.00 S ATOM 0 H CYS A 466 6.219 3.713 -0.419 1.00 0.00 H new ATOM 0 HA CYS A 466 7.215 1.340 -1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.884 2.099 0.543 1.00 0.00 H new ATOM 0 HB3 CYS A 466 6.272 1.628 1.043 1.00 0.00 H new ATOM 638 N LYS A 467 5.105 -0.037 -1.919 1.00 0.00 N ATOM 639 CA LYS A 467 3.841 -0.723 -2.152 1.00 0.00 C ATOM 640 C LYS A 467 4.064 -2.150 -2.643 1.00 0.00 C ATOM 641 O LYS A 467 4.896 -2.401 -3.517 1.00 0.00 O ATOM 642 CB LYS A 467 2.981 0.044 -3.164 1.00 0.00 C ATOM 643 CG LYS A 467 3.689 0.358 -4.473 1.00 0.00 C ATOM 644 CD LYS A 467 2.753 1.028 -5.465 1.00 0.00 C ATOM 645 CE LYS A 467 2.204 2.339 -4.924 1.00 0.00 C ATOM 646 NZ LYS A 467 1.189 2.931 -5.833 1.00 0.00 N ATOM 0 H LYS A 467 5.924 -0.521 -2.288 1.00 0.00 H new ATOM 0 HA LYS A 467 3.315 -0.764 -1.198 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.086 -0.540 -3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 467 2.651 0.978 -2.709 1.00 0.00 H new ATOM 0 HG2 LYS A 467 4.542 1.008 -4.280 1.00 0.00 H new ATOM 0 HG3 LYS A 467 4.081 -0.562 -4.906 1.00 0.00 H new ATOM 0 HD2 LYS A 467 3.285 1.214 -6.398 1.00 0.00 H new ATOM 0 HD3 LYS A 467 1.927 0.356 -5.697 1.00 0.00 H new ATOM 0 HE2 LYS A 467 1.759 2.169 -3.944 1.00 0.00 H new ATOM 0 HE3 LYS A 467 3.022 3.045 -4.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 0.839 3.823 -5.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 1.620 3.117 -6.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 0.396 2.268 -5.946 1.00 0.00 H new ATOM 660 N ASP A 468 3.291 -3.070 -2.089 1.00 0.00 N ATOM 661 CA ASP A 468 3.318 -4.463 -2.517 1.00 0.00 C ATOM 662 C ASP A 468 2.410 -4.636 -3.727 1.00 0.00 C ATOM 663 O ASP A 468 2.924 -4.902 -4.833 1.00 0.00 O ATOM 664 CB ASP A 468 2.866 -5.382 -1.375 1.00 0.00 C ATOM 665 CG ASP A 468 2.812 -6.854 -1.763 1.00 0.00 C ATOM 666 OD1 ASP A 468 3.198 -7.211 -2.894 1.00 0.00 O ATOM 667 OD2 ASP A 468 2.377 -7.671 -0.925 1.00 0.00 O ATOM 668 OXT ASP A 468 1.180 -4.465 -3.573 1.00 0.00 O ATOM 0 H ASP A 468 2.631 -2.877 -1.336 1.00 0.00 H new ATOM 0 HA ASP A 468 4.338 -4.735 -2.790 1.00 0.00 H new ATOM 0 HB2 ASP A 468 3.546 -5.262 -0.532 1.00 0.00 H new ATOM 0 HB3 ASP A 468 1.879 -5.068 -1.036 1.00 0.00 H new TER 673 ASP A 468