USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=16 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 425 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 433 GLN : amide:sc= 0.203 K(o=0.2,f=-7.3!) USER MOD Single : A 422 THR OG1 : rot 180:sc= 0 USER MOD Single : A 423 LYS NZ :NH3+ -120:sc= 1.39 (180deg=1.02) USER MOD Single : A 426 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 427 SER OG : rot 180:sc= 0.132 USER MOD Single : A 432 THR OG1 : rot 28:sc= 0.595 USER MOD Single : A 434 THR OG1 : rot 180:sc= 0.0275 USER MOD Single : A 435 GLN : amide:sc= 0.814 K(o=0.81,f=0) USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 441 THR OG1 : rot 57:sc= 1.19 USER MOD Single : A 442 THR OG1 : rot 180:sc= 0 USER MOD Single : A 445 LYS NZ :NH3+ -151:sc= 2.44 (180deg=0.869) USER MOD Single : A 447 LYS NZ :NH3+ 173:sc= 1.19 (180deg=0.98) USER MOD Single : A 449 LYS NZ :NH3+ 179:sc= 1.2 (180deg=1.11) USER MOD Single : A 452 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 455 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 456 SER OG : rot 180:sc= 0 USER MOD Single : A 460 LYS NZ :NH3+ -171:sc= 1.16 (180deg=0.948) USER MOD Single : A 465 THR OG1 : rot 180:sc= 0 USER MOD Single : A 467 LYS NZ :NH3+ -162:sc= 0.937 (180deg=0.403) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 421 -6.936 -8.648 3.095 1.00 0.00 N ATOM 2 CA GLY A 421 -7.597 -7.531 3.808 1.00 0.00 C ATOM 3 C GLY A 421 -9.004 -7.299 3.307 1.00 0.00 C ATOM 4 O GLY A 421 -9.316 -7.626 2.161 1.00 0.00 O ATOM 0 HA2 GLY A 421 -7.623 -7.746 4.876 1.00 0.00 H new ATOM 0 HA3 GLY A 421 -7.011 -6.621 3.680 1.00 0.00 H new ATOM 10 N THR A 422 -9.855 -6.750 4.165 1.00 0.00 N ATOM 11 CA THR A 422 -11.233 -6.459 3.798 1.00 0.00 C ATOM 12 C THR A 422 -11.279 -5.382 2.713 1.00 0.00 C ATOM 13 O THR A 422 -11.987 -5.525 1.711 1.00 0.00 O ATOM 14 CB THR A 422 -12.039 -5.981 5.024 1.00 0.00 C ATOM 15 OG1 THR A 422 -11.759 -6.824 6.151 1.00 0.00 O ATOM 16 CG2 THR A 422 -13.534 -5.999 4.736 1.00 0.00 C ATOM 0 H THR A 422 -9.613 -6.497 5.123 1.00 0.00 H new ATOM 0 HA THR A 422 -11.678 -7.378 3.417 1.00 0.00 H new ATOM 0 HB THR A 422 -11.741 -4.957 5.247 1.00 0.00 H new ATOM 0 HG1 THR A 422 -12.272 -6.515 6.926 1.00 0.00 H new ATOM 0 HG21 THR A 422 -14.078 -5.658 5.617 1.00 0.00 H new ATOM 0 HG22 THR A 422 -13.751 -5.338 3.897 1.00 0.00 H new ATOM 0 HG23 THR A 422 -13.845 -7.014 4.488 1.00 0.00 H new ATOM 24 N LYS A 423 -10.483 -4.330 2.924 1.00 0.00 N ATOM 25 CA LYS A 423 -10.358 -3.202 1.998 1.00 0.00 C ATOM 26 C LYS A 423 -11.635 -2.357 1.976 1.00 0.00 C ATOM 27 O LYS A 423 -11.647 -1.231 2.476 1.00 0.00 O ATOM 28 CB LYS A 423 -10.007 -3.692 0.587 1.00 0.00 C ATOM 29 CG LYS A 423 -9.375 -2.627 -0.292 1.00 0.00 C ATOM 30 CD LYS A 423 -8.094 -2.093 0.326 1.00 0.00 C ATOM 31 CE LYS A 423 -7.366 -1.150 -0.614 1.00 0.00 C ATOM 32 NZ LYS A 423 -6.231 -0.466 0.058 1.00 0.00 N ATOM 0 H LYS A 423 -9.899 -4.237 3.755 1.00 0.00 H new ATOM 0 HA LYS A 423 -9.545 -2.569 2.353 1.00 0.00 H new ATOM 0 HB2 LYS A 423 -9.324 -4.538 0.666 1.00 0.00 H new ATOM 0 HB3 LYS A 423 -10.913 -4.058 0.104 1.00 0.00 H new ATOM 0 HG2 LYS A 423 -9.161 -3.044 -1.276 1.00 0.00 H new ATOM 0 HG3 LYS A 423 -10.079 -1.808 -0.439 1.00 0.00 H new ATOM 0 HD2 LYS A 423 -8.328 -1.572 1.254 1.00 0.00 H new ATOM 0 HD3 LYS A 423 -7.440 -2.926 0.584 1.00 0.00 H new ATOM 0 HE2 LYS A 423 -6.996 -1.708 -1.474 1.00 0.00 H new ATOM 0 HE3 LYS A 423 -8.065 -0.405 -0.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 423 -6.381 0.563 0.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 423 -6.172 -0.782 1.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 423 -5.345 -0.700 -0.433 1.00 0.00 H new ATOM 46 N ALA A 424 -12.721 -2.930 1.480 1.00 0.00 N ATOM 47 CA ALA A 424 -14.006 -2.252 1.483 1.00 0.00 C ATOM 48 C ALA A 424 -14.827 -2.675 2.692 1.00 0.00 C ATOM 49 O ALA A 424 -15.152 -3.852 2.849 1.00 0.00 O ATOM 50 CB ALA A 424 -14.766 -2.545 0.198 1.00 0.00 C ATOM 0 H ALA A 424 -12.737 -3.864 1.070 1.00 0.00 H new ATOM 0 HA ALA A 424 -13.829 -1.178 1.543 1.00 0.00 H new ATOM 0 HB1 ALA A 424 -15.726 -2.029 0.217 1.00 0.00 H new ATOM 0 HB2 ALA A 424 -14.185 -2.197 -0.656 1.00 0.00 H new ATOM 0 HB3 ALA A 424 -14.933 -3.619 0.111 1.00 0.00 H new ATOM 56 N SER A 425 -15.159 -1.715 3.542 1.00 0.00 N ATOM 57 CA SER A 425 -15.950 -1.985 4.730 1.00 0.00 C ATOM 58 C SER A 425 -17.415 -2.203 4.356 1.00 0.00 C ATOM 59 O SER A 425 -18.074 -3.106 4.878 1.00 0.00 O ATOM 60 CB SER A 425 -15.815 -0.820 5.706 1.00 0.00 C ATOM 61 OG SER A 425 -14.463 -0.403 5.799 1.00 0.00 O ATOM 0 H SER A 425 -14.891 -0.737 3.429 1.00 0.00 H new ATOM 0 HA SER A 425 -15.583 -2.894 5.207 1.00 0.00 H new ATOM 0 HB2 SER A 425 -16.436 0.012 5.376 1.00 0.00 H new ATOM 0 HB3 SER A 425 -16.178 -1.118 6.690 1.00 0.00 H new ATOM 0 HG SER A 425 -14.394 0.346 6.427 1.00 0.00 H new ATOM 67 N LYS A 426 -17.896 -1.384 3.420 1.00 0.00 N ATOM 68 CA LYS A 426 -19.267 -1.463 2.917 1.00 0.00 C ATOM 69 C LYS A 426 -20.280 -1.300 4.054 1.00 0.00 C ATOM 70 O LYS A 426 -21.318 -1.963 4.092 1.00 0.00 O ATOM 71 CB LYS A 426 -19.489 -2.782 2.161 1.00 0.00 C ATOM 72 CG LYS A 426 -20.738 -2.794 1.290 1.00 0.00 C ATOM 73 CD LYS A 426 -20.722 -1.661 0.275 1.00 0.00 C ATOM 74 CE LYS A 426 -22.002 -1.629 -0.542 1.00 0.00 C ATOM 75 NZ LYS A 426 -22.026 -0.490 -1.497 1.00 0.00 N ATOM 0 H LYS A 426 -17.343 -0.644 2.988 1.00 0.00 H new ATOM 0 HA LYS A 426 -19.422 -0.641 2.218 1.00 0.00 H new ATOM 0 HB2 LYS A 426 -18.620 -2.980 1.534 1.00 0.00 H new ATOM 0 HB3 LYS A 426 -19.554 -3.596 2.883 1.00 0.00 H new ATOM 0 HG2 LYS A 426 -20.810 -3.749 0.769 1.00 0.00 H new ATOM 0 HG3 LYS A 426 -21.623 -2.707 1.920 1.00 0.00 H new ATOM 0 HD2 LYS A 426 -20.595 -0.710 0.792 1.00 0.00 H new ATOM 0 HD3 LYS A 426 -19.867 -1.779 -0.391 1.00 0.00 H new ATOM 0 HE2 LYS A 426 -22.105 -2.565 -1.091 1.00 0.00 H new ATOM 0 HE3 LYS A 426 -22.858 -1.558 0.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 426 -22.917 -0.506 -2.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 426 -21.954 0.405 -0.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 426 -21.224 -0.571 -2.154 1.00 0.00 H new ATOM 89 N SER A 427 -19.977 -0.390 4.965 1.00 0.00 N ATOM 90 CA SER A 427 -20.859 -0.094 6.080 1.00 0.00 C ATOM 91 C SER A 427 -22.002 0.815 5.634 1.00 0.00 C ATOM 92 O SER A 427 -23.134 0.698 6.108 1.00 0.00 O ATOM 93 CB SER A 427 -20.049 0.563 7.195 1.00 0.00 C ATOM 94 OG SER A 427 -18.950 1.282 6.654 1.00 0.00 O ATOM 0 H SER A 427 -19.118 0.161 4.953 1.00 0.00 H new ATOM 0 HA SER A 427 -21.298 -1.020 6.451 1.00 0.00 H new ATOM 0 HB2 SER A 427 -20.686 1.237 7.767 1.00 0.00 H new ATOM 0 HB3 SER A 427 -19.688 -0.198 7.887 1.00 0.00 H new ATOM 0 HG SER A 427 -18.442 1.699 7.381 1.00 0.00 H new ATOM 100 N GLY A 428 -21.678 1.731 4.735 1.00 0.00 N ATOM 101 CA GLY A 428 -22.645 2.682 4.233 1.00 0.00 C ATOM 102 C GLY A 428 -22.051 3.509 3.117 1.00 0.00 C ATOM 103 O GLY A 428 -21.532 2.955 2.146 1.00 0.00 O ATOM 0 H GLY A 428 -20.744 1.832 4.338 1.00 0.00 H new ATOM 0 HA2 GLY A 428 -23.527 2.154 3.871 1.00 0.00 H new ATOM 0 HA3 GLY A 428 -22.973 3.335 5.041 1.00 0.00 H new ATOM 107 N VAL A 429 -21.983 4.814 3.318 1.00 0.00 N ATOM 108 CA VAL A 429 -21.283 5.684 2.388 1.00 0.00 C ATOM 109 C VAL A 429 -19.779 5.541 2.600 1.00 0.00 C ATOM 110 O VAL A 429 -19.308 5.584 3.736 1.00 0.00 O ATOM 111 CB VAL A 429 -21.695 7.163 2.572 1.00 0.00 C ATOM 112 CG1 VAL A 429 -20.965 8.059 1.580 1.00 0.00 C ATOM 113 CG2 VAL A 429 -23.202 7.320 2.427 1.00 0.00 C ATOM 0 H VAL A 429 -22.403 5.294 4.114 1.00 0.00 H new ATOM 0 HA VAL A 429 -21.551 5.386 1.374 1.00 0.00 H new ATOM 0 HB VAL A 429 -21.411 7.471 3.578 1.00 0.00 H new ATOM 0 HG11 VAL A 429 -21.272 9.094 1.730 1.00 0.00 H new ATOM 0 HG12 VAL A 429 -19.890 7.974 1.736 1.00 0.00 H new ATOM 0 HG13 VAL A 429 -21.210 7.752 0.563 1.00 0.00 H new ATOM 0 HG21 VAL A 429 -23.473 8.367 2.560 1.00 0.00 H new ATOM 0 HG22 VAL A 429 -23.509 6.989 1.435 1.00 0.00 H new ATOM 0 HG23 VAL A 429 -23.705 6.717 3.183 1.00 0.00 H new ATOM 123 N PRO A 430 -19.014 5.275 1.531 1.00 0.00 N ATOM 124 CA PRO A 430 -17.564 5.068 1.634 1.00 0.00 C ATOM 125 C PRO A 430 -16.849 6.286 2.214 1.00 0.00 C ATOM 126 O PRO A 430 -16.828 7.358 1.606 1.00 0.00 O ATOM 127 CB PRO A 430 -17.128 4.833 0.185 1.00 0.00 C ATOM 128 CG PRO A 430 -18.364 4.396 -0.525 1.00 0.00 C ATOM 129 CD PRO A 430 -19.501 5.103 0.153 1.00 0.00 C ATOM 0 HA PRO A 430 -17.318 4.243 2.303 1.00 0.00 H new ATOM 0 HB2 PRO A 430 -16.720 5.742 -0.257 1.00 0.00 H new ATOM 0 HB3 PRO A 430 -16.349 4.073 0.126 1.00 0.00 H new ATOM 0 HG2 PRO A 430 -18.319 4.655 -1.583 1.00 0.00 H new ATOM 0 HG3 PRO A 430 -18.486 3.314 -0.466 1.00 0.00 H new ATOM 0 HD2 PRO A 430 -19.719 6.061 -0.320 1.00 0.00 H new ATOM 0 HD3 PRO A 430 -20.418 4.515 0.120 1.00 0.00 H new ATOM 137 N VAL A 431 -16.310 6.131 3.417 1.00 0.00 N ATOM 138 CA VAL A 431 -15.651 7.229 4.112 1.00 0.00 C ATOM 139 C VAL A 431 -14.158 7.257 3.781 1.00 0.00 C ATOM 140 O VAL A 431 -13.314 7.357 4.676 1.00 0.00 O ATOM 141 CB VAL A 431 -15.834 7.121 5.645 1.00 0.00 C ATOM 142 CG1 VAL A 431 -15.559 8.456 6.320 1.00 0.00 C ATOM 143 CG2 VAL A 431 -17.229 6.621 5.995 1.00 0.00 C ATOM 0 H VAL A 431 -16.317 5.251 3.933 1.00 0.00 H new ATOM 0 HA VAL A 431 -16.117 8.154 3.771 1.00 0.00 H new ATOM 0 HB VAL A 431 -15.111 6.395 6.016 1.00 0.00 H new ATOM 0 HG11 VAL A 431 -15.694 8.354 7.397 1.00 0.00 H new ATOM 0 HG12 VAL A 431 -14.535 8.765 6.111 1.00 0.00 H new ATOM 0 HG13 VAL A 431 -16.250 9.207 5.937 1.00 0.00 H new ATOM 0 HG21 VAL A 431 -17.331 6.554 7.078 1.00 0.00 H new ATOM 0 HG22 VAL A 431 -17.973 7.314 5.603 1.00 0.00 H new ATOM 0 HG23 VAL A 431 -17.383 5.636 5.555 1.00 0.00 H new ATOM 153 N THR A 432 -13.844 7.100 2.494 1.00 0.00 N ATOM 154 CA THR A 432 -12.461 7.059 2.001 1.00 0.00 C ATOM 155 C THR A 432 -11.597 6.086 2.806 1.00 0.00 C ATOM 156 O THR A 432 -10.420 6.341 3.070 1.00 0.00 O ATOM 157 CB THR A 432 -11.809 8.464 1.973 1.00 0.00 C ATOM 158 OG1 THR A 432 -12.022 9.152 3.212 1.00 0.00 O ATOM 159 CG2 THR A 432 -12.373 9.297 0.833 1.00 0.00 C ATOM 0 H THR A 432 -14.543 6.997 1.759 1.00 0.00 H new ATOM 0 HA THR A 432 -12.514 6.695 0.975 1.00 0.00 H new ATOM 0 HB THR A 432 -10.738 8.326 1.822 1.00 0.00 H new ATOM 0 HG1 THR A 432 -12.121 8.499 3.936 1.00 0.00 H new ATOM 0 HG21 THR A 432 -11.901 10.280 0.832 1.00 0.00 H new ATOM 0 HG22 THR A 432 -12.174 8.798 -0.115 1.00 0.00 H new ATOM 0 HG23 THR A 432 -13.449 9.411 0.964 1.00 0.00 H new ATOM 167 N GLN A 433 -12.192 4.960 3.179 1.00 0.00 N ATOM 168 CA GLN A 433 -11.492 3.931 3.933 1.00 0.00 C ATOM 169 C GLN A 433 -10.990 2.838 3.005 1.00 0.00 C ATOM 170 O GLN A 433 -10.053 2.110 3.336 1.00 0.00 O ATOM 171 CB GLN A 433 -12.386 3.331 5.026 1.00 0.00 C ATOM 172 CG GLN A 433 -13.856 3.729 4.954 1.00 0.00 C ATOM 173 CD GLN A 433 -14.614 3.030 3.845 1.00 0.00 C ATOM 174 OE1 GLN A 433 -14.382 3.273 2.662 1.00 0.00 O ATOM 175 NE2 GLN A 433 -15.528 2.156 4.225 1.00 0.00 N ATOM 0 H GLN A 433 -13.165 4.737 2.969 1.00 0.00 H new ATOM 0 HA GLN A 433 -10.637 4.401 4.419 1.00 0.00 H new ATOM 0 HB2 GLN A 433 -12.317 2.244 4.973 1.00 0.00 H new ATOM 0 HB3 GLN A 433 -11.993 3.628 5.998 1.00 0.00 H new ATOM 0 HG2 GLN A 433 -14.333 3.504 5.908 1.00 0.00 H new ATOM 0 HG3 GLN A 433 -13.926 4.807 4.809 1.00 0.00 H new ATOM 0 HE21 GLN A 433 -15.688 1.985 5.218 1.00 0.00 H new ATOM 0 HE22 GLN A 433 -16.074 1.652 3.526 1.00 0.00 H new ATOM 184 N THR A 434 -11.635 2.715 1.855 1.00 0.00 N ATOM 185 CA THR A 434 -11.266 1.711 0.878 1.00 0.00 C ATOM 186 C THR A 434 -9.851 1.954 0.364 1.00 0.00 C ATOM 187 O THR A 434 -8.965 1.125 0.575 1.00 0.00 O ATOM 188 CB THR A 434 -12.258 1.705 -0.298 1.00 0.00 C ATOM 189 OG1 THR A 434 -12.590 3.054 -0.659 1.00 0.00 O ATOM 190 CG2 THR A 434 -13.527 0.955 0.069 1.00 0.00 C ATOM 0 H THR A 434 -12.421 3.303 1.578 1.00 0.00 H new ATOM 0 HA THR A 434 -11.299 0.738 1.368 1.00 0.00 H new ATOM 0 HB THR A 434 -11.786 1.202 -1.142 1.00 0.00 H new ATOM 0 HG1 THR A 434 -13.220 3.046 -1.409 1.00 0.00 H new ATOM 0 HG21 THR A 434 -14.213 0.964 -0.778 1.00 0.00 H new ATOM 0 HG22 THR A 434 -13.280 -0.075 0.324 1.00 0.00 H new ATOM 0 HG23 THR A 434 -14.000 1.437 0.924 1.00 0.00 H new ATOM 198 N GLN A 435 -9.625 3.147 -0.195 1.00 0.00 N ATOM 199 CA GLN A 435 -8.297 3.561 -0.653 1.00 0.00 C ATOM 200 C GLN A 435 -7.667 2.507 -1.563 1.00 0.00 C ATOM 201 O GLN A 435 -6.531 2.087 -1.355 1.00 0.00 O ATOM 202 CB GLN A 435 -7.392 3.856 0.546 1.00 0.00 C ATOM 203 CG GLN A 435 -7.791 5.112 1.304 1.00 0.00 C ATOM 204 CD GLN A 435 -7.041 5.281 2.613 1.00 0.00 C ATOM 205 OE1 GLN A 435 -5.809 5.246 2.652 1.00 0.00 O ATOM 206 NE2 GLN A 435 -7.779 5.492 3.691 1.00 0.00 N ATOM 0 H GLN A 435 -10.352 3.847 -0.342 1.00 0.00 H new ATOM 0 HA GLN A 435 -8.410 4.473 -1.239 1.00 0.00 H new ATOM 0 HB2 GLN A 435 -7.415 3.006 1.228 1.00 0.00 H new ATOM 0 HB3 GLN A 435 -6.364 3.960 0.200 1.00 0.00 H new ATOM 0 HG2 GLN A 435 -7.610 5.983 0.674 1.00 0.00 H new ATOM 0 HG3 GLN A 435 -8.862 5.082 1.507 1.00 0.00 H new ATOM 0 HE21 GLN A 435 -8.796 5.514 3.617 1.00 0.00 H new ATOM 0 HE22 GLN A 435 -7.331 5.633 4.596 1.00 0.00 H new ATOM 215 N THR A 436 -8.432 2.059 -2.547 1.00 0.00 N ATOM 216 CA THR A 436 -7.971 1.037 -3.475 1.00 0.00 C ATOM 217 C THR A 436 -7.119 1.658 -4.582 1.00 0.00 C ATOM 218 O THR A 436 -7.380 2.778 -5.026 1.00 0.00 O ATOM 219 CB THR A 436 -9.163 0.259 -4.087 1.00 0.00 C ATOM 220 OG1 THR A 436 -8.690 -0.835 -4.885 1.00 0.00 O ATOM 221 CG2 THR A 436 -10.043 1.163 -4.939 1.00 0.00 C ATOM 0 H THR A 436 -9.381 2.389 -2.724 1.00 0.00 H new ATOM 0 HA THR A 436 -7.356 0.332 -2.915 1.00 0.00 H new ATOM 0 HB THR A 436 -9.761 -0.123 -3.260 1.00 0.00 H new ATOM 0 HG1 THR A 436 -9.454 -1.318 -5.264 1.00 0.00 H new ATOM 0 HG21 THR A 436 -10.869 0.583 -5.352 1.00 0.00 H new ATOM 0 HG22 THR A 436 -10.439 1.971 -4.323 1.00 0.00 H new ATOM 0 HG23 THR A 436 -9.452 1.584 -5.753 1.00 0.00 H new ATOM 229 N ALA A 437 -6.087 0.940 -5.006 1.00 0.00 N ATOM 230 CA ALA A 437 -5.194 1.428 -6.048 1.00 0.00 C ATOM 231 C ALA A 437 -4.515 0.268 -6.764 1.00 0.00 C ATOM 232 O ALA A 437 -4.486 0.216 -7.993 1.00 0.00 O ATOM 233 CB ALA A 437 -4.152 2.368 -5.461 1.00 0.00 C ATOM 0 H ALA A 437 -5.848 0.017 -4.644 1.00 0.00 H new ATOM 0 HA ALA A 437 -5.790 1.979 -6.775 1.00 0.00 H new ATOM 0 HB1 ALA A 437 -3.494 2.722 -6.254 1.00 0.00 H new ATOM 0 HB2 ALA A 437 -4.650 3.219 -4.996 1.00 0.00 H new ATOM 0 HB3 ALA A 437 -3.564 1.837 -4.712 1.00 0.00 H new ATOM 239 N GLY A 438 -3.991 -0.673 -5.991 1.00 0.00 N ATOM 240 CA GLY A 438 -3.345 -1.833 -6.573 1.00 0.00 C ATOM 241 C GLY A 438 -4.314 -2.970 -6.815 1.00 0.00 C ATOM 242 O GLY A 438 -4.205 -3.674 -7.822 1.00 0.00 O ATOM 0 H GLY A 438 -4.002 -0.654 -4.971 1.00 0.00 H new ATOM 0 HA2 GLY A 438 -2.877 -1.550 -7.516 1.00 0.00 H new ATOM 0 HA3 GLY A 438 -2.548 -2.172 -5.911 1.00 0.00 H new ATOM 246 N ALA A 439 -5.244 -3.151 -5.871 1.00 0.00 N ATOM 247 CA ALA A 439 -6.266 -4.206 -5.924 1.00 0.00 C ATOM 248 C ALA A 439 -5.675 -5.603 -5.701 1.00 0.00 C ATOM 249 O ALA A 439 -6.143 -6.346 -4.835 1.00 0.00 O ATOM 250 CB ALA A 439 -7.040 -4.153 -7.236 1.00 0.00 C ATOM 0 H ALA A 439 -5.310 -2.564 -5.040 1.00 0.00 H new ATOM 0 HA ALA A 439 -6.958 -4.014 -5.104 1.00 0.00 H new ATOM 0 HB1 ALA A 439 -7.789 -4.944 -7.249 1.00 0.00 H new ATOM 0 HB2 ALA A 439 -7.533 -3.185 -7.329 1.00 0.00 H new ATOM 0 HB3 ALA A 439 -6.352 -4.292 -8.070 1.00 0.00 H new ATOM 256 N ASP A 440 -4.655 -5.957 -6.474 1.00 0.00 N ATOM 257 CA ASP A 440 -4.004 -7.260 -6.344 1.00 0.00 C ATOM 258 C ASP A 440 -3.222 -7.334 -5.039 1.00 0.00 C ATOM 259 O ASP A 440 -2.434 -6.436 -4.735 1.00 0.00 O ATOM 260 CB ASP A 440 -3.065 -7.510 -7.529 1.00 0.00 C ATOM 261 CG ASP A 440 -2.472 -8.911 -7.538 1.00 0.00 C ATOM 262 OD1 ASP A 440 -1.762 -9.275 -6.580 1.00 0.00 O ATOM 263 OD2 ASP A 440 -2.701 -9.652 -8.517 1.00 0.00 O ATOM 0 H ASP A 440 -4.258 -5.360 -7.200 1.00 0.00 H new ATOM 0 HA ASP A 440 -4.776 -8.030 -6.338 1.00 0.00 H new ATOM 0 HB2 ASP A 440 -3.612 -7.348 -8.458 1.00 0.00 H new ATOM 0 HB3 ASP A 440 -2.256 -6.780 -7.504 1.00 0.00 H new ATOM 268 N THR A 441 -3.472 -8.393 -4.273 1.00 0.00 N ATOM 269 CA THR A 441 -2.830 -8.617 -2.978 1.00 0.00 C ATOM 270 C THR A 441 -3.325 -7.615 -1.932 1.00 0.00 C ATOM 271 O THR A 441 -4.087 -7.976 -1.032 1.00 0.00 O ATOM 272 CB THR A 441 -1.290 -8.554 -3.092 1.00 0.00 C ATOM 273 OG1 THR A 441 -0.841 -9.490 -4.085 1.00 0.00 O ATOM 274 CG2 THR A 441 -0.627 -8.867 -1.758 1.00 0.00 C ATOM 0 H THR A 441 -4.131 -9.126 -4.535 1.00 0.00 H new ATOM 0 HA THR A 441 -3.107 -9.620 -2.652 1.00 0.00 H new ATOM 0 HB THR A 441 -1.010 -7.542 -3.384 1.00 0.00 H new ATOM 0 HG1 THR A 441 -1.278 -9.294 -4.940 1.00 0.00 H new ATOM 0 HG21 THR A 441 0.456 -8.815 -1.869 1.00 0.00 H new ATOM 0 HG22 THR A 441 -0.950 -8.141 -1.012 1.00 0.00 H new ATOM 0 HG23 THR A 441 -0.911 -9.869 -1.437 1.00 0.00 H new ATOM 282 N THR A 442 -3.005 -6.346 -2.144 1.00 0.00 N ATOM 283 CA THR A 442 -3.495 -5.266 -1.306 1.00 0.00 C ATOM 284 C THR A 442 -2.883 -3.944 -1.754 1.00 0.00 C ATOM 285 O THR A 442 -3.523 -2.897 -1.659 1.00 0.00 O ATOM 286 CB THR A 442 -3.207 -5.503 0.200 1.00 0.00 C ATOM 287 OG1 THR A 442 -3.933 -4.554 0.987 1.00 0.00 O ATOM 288 CG2 THR A 442 -1.721 -5.396 0.518 1.00 0.00 C ATOM 0 H THR A 442 -2.397 -6.038 -2.903 1.00 0.00 H new ATOM 0 HA THR A 442 -4.578 -5.232 -1.423 1.00 0.00 H new ATOM 0 HB THR A 442 -3.530 -6.516 0.442 1.00 0.00 H new ATOM 0 HG1 THR A 442 -3.749 -4.708 1.937 1.00 0.00 H new ATOM 0 HG21 THR A 442 -1.563 -5.569 1.583 1.00 0.00 H new ATOM 0 HG22 THR A 442 -1.171 -6.142 -0.056 1.00 0.00 H new ATOM 0 HG23 THR A 442 -1.363 -4.400 0.255 1.00 0.00 H new ATOM 296 N ALA A 443 -1.637 -4.018 -2.241 1.00 0.00 N ATOM 297 CA ALA A 443 -0.876 -2.857 -2.707 1.00 0.00 C ATOM 298 C ALA A 443 -0.465 -1.952 -1.552 1.00 0.00 C ATOM 299 O ALA A 443 0.725 -1.726 -1.325 1.00 0.00 O ATOM 300 CB ALA A 443 -1.645 -2.069 -3.755 1.00 0.00 C ATOM 0 H ALA A 443 -1.126 -4.897 -2.322 1.00 0.00 H new ATOM 0 HA ALA A 443 0.032 -3.241 -3.172 1.00 0.00 H new ATOM 0 HB1 ALA A 443 -1.050 -1.215 -4.077 1.00 0.00 H new ATOM 0 HB2 ALA A 443 -1.854 -2.710 -4.612 1.00 0.00 H new ATOM 0 HB3 ALA A 443 -2.584 -1.716 -3.328 1.00 0.00 H new ATOM 306 N GLU A 444 -1.438 -1.487 -0.786 1.00 0.00 N ATOM 307 CA GLU A 444 -1.176 -0.622 0.351 1.00 0.00 C ATOM 308 C GLU A 444 -0.686 -1.419 1.558 1.00 0.00 C ATOM 309 O GLU A 444 -0.940 -1.051 2.703 1.00 0.00 O ATOM 310 CB GLU A 444 -2.428 0.189 0.718 1.00 0.00 C ATOM 311 CG GLU A 444 -2.786 1.273 -0.292 1.00 0.00 C ATOM 312 CD GLU A 444 -3.277 0.717 -1.615 1.00 0.00 C ATOM 313 OE1 GLU A 444 -4.295 -0.003 -1.618 1.00 0.00 O ATOM 314 OE2 GLU A 444 -2.644 0.995 -2.651 1.00 0.00 O ATOM 0 H GLU A 444 -2.425 -1.697 -0.934 1.00 0.00 H new ATOM 0 HA GLU A 444 -0.385 0.070 0.062 1.00 0.00 H new ATOM 0 HB2 GLU A 444 -3.273 -0.493 0.818 1.00 0.00 H new ATOM 0 HB3 GLU A 444 -2.275 0.652 1.693 1.00 0.00 H new ATOM 0 HG2 GLU A 444 -3.556 1.916 0.133 1.00 0.00 H new ATOM 0 HG3 GLU A 444 -1.911 1.898 -0.470 1.00 0.00 H new ATOM 321 N LYS A 445 0.122 -2.432 1.294 1.00 0.00 N ATOM 322 CA LYS A 445 0.752 -3.203 2.348 1.00 0.00 C ATOM 323 C LYS A 445 1.862 -2.383 2.985 1.00 0.00 C ATOM 324 O LYS A 445 2.215 -2.572 4.148 1.00 0.00 O ATOM 325 CB LYS A 445 1.340 -4.491 1.778 1.00 0.00 C ATOM 326 CG LYS A 445 1.806 -5.463 2.846 1.00 0.00 C ATOM 327 CD LYS A 445 2.958 -6.332 2.363 1.00 0.00 C ATOM 328 CE LYS A 445 2.616 -7.089 1.089 1.00 0.00 C ATOM 329 NZ LYS A 445 3.779 -7.869 0.592 1.00 0.00 N ATOM 0 H LYS A 445 0.357 -2.740 0.350 1.00 0.00 H new ATOM 0 HA LYS A 445 0.002 -3.453 3.098 1.00 0.00 H new ATOM 0 HB2 LYS A 445 0.591 -4.979 1.154 1.00 0.00 H new ATOM 0 HB3 LYS A 445 2.181 -4.243 1.131 1.00 0.00 H new ATOM 0 HG2 LYS A 445 2.117 -4.908 3.731 1.00 0.00 H new ATOM 0 HG3 LYS A 445 0.973 -6.099 3.146 1.00 0.00 H new ATOM 0 HD2 LYS A 445 3.833 -5.706 2.187 1.00 0.00 H new ATOM 0 HD3 LYS A 445 3.226 -7.043 3.144 1.00 0.00 H new ATOM 0 HE2 LYS A 445 1.779 -7.761 1.277 1.00 0.00 H new ATOM 0 HE3 LYS A 445 2.293 -6.385 0.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 445 3.720 -7.960 -0.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 445 4.660 -7.379 0.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 445 3.772 -8.815 1.023 1.00 0.00 H new ATOM 343 N CYS A 446 2.496 -1.565 2.162 1.00 0.00 N ATOM 344 CA CYS A 446 3.662 -0.815 2.589 1.00 0.00 C ATOM 345 C CYS A 446 3.558 0.643 2.184 1.00 0.00 C ATOM 346 O CYS A 446 4.496 1.419 2.385 1.00 0.00 O ATOM 347 CB CYS A 446 4.910 -1.412 1.962 1.00 0.00 C ATOM 348 SG CYS A 446 5.172 -3.167 2.344 1.00 0.00 S ATOM 0 H CYS A 446 2.221 -1.404 1.193 1.00 0.00 H new ATOM 0 HA CYS A 446 3.719 -0.872 3.676 1.00 0.00 H new ATOM 0 HB2 CYS A 446 4.852 -1.293 0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 446 5.778 -0.845 2.299 1.00 0.00 H new ATOM 353 N LYS A 447 2.445 0.999 1.562 1.00 0.00 N ATOM 354 CA LYS A 447 2.262 2.360 1.079 1.00 0.00 C ATOM 355 C LYS A 447 2.272 3.338 2.243 1.00 0.00 C ATOM 356 O LYS A 447 1.501 3.197 3.196 1.00 0.00 O ATOM 357 CB LYS A 447 0.966 2.490 0.274 1.00 0.00 C ATOM 358 CG LYS A 447 0.755 3.878 -0.318 1.00 0.00 C ATOM 359 CD LYS A 447 -0.396 3.899 -1.313 1.00 0.00 C ATOM 360 CE LYS A 447 -0.076 3.082 -2.555 1.00 0.00 C ATOM 361 NZ LYS A 447 -1.228 3.020 -3.490 1.00 0.00 N ATOM 0 H LYS A 447 1.661 0.372 1.381 1.00 0.00 H new ATOM 0 HA LYS A 447 3.092 2.600 0.415 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.974 1.757 -0.533 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.121 2.246 0.918 1.00 0.00 H new ATOM 0 HG2 LYS A 447 0.555 4.589 0.484 1.00 0.00 H new ATOM 0 HG3 LYS A 447 1.669 4.205 -0.813 1.00 0.00 H new ATOM 0 HD2 LYS A 447 -1.295 3.505 -0.839 1.00 0.00 H new ATOM 0 HD3 LYS A 447 -0.612 4.928 -1.599 1.00 0.00 H new ATOM 0 HE2 LYS A 447 0.782 3.519 -3.065 1.00 0.00 H new ATOM 0 HE3 LYS A 447 0.208 2.071 -2.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -0.934 2.557 -4.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -2.000 2.476 -3.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -1.559 3.984 -3.698 1.00 0.00 H new ATOM 375 N GLY A 448 3.204 4.273 2.201 1.00 0.00 N ATOM 376 CA GLY A 448 3.357 5.208 3.288 1.00 0.00 C ATOM 377 C GLY A 448 4.687 5.055 3.994 1.00 0.00 C ATOM 378 O GLY A 448 5.099 5.943 4.741 1.00 0.00 O ATOM 0 H GLY A 448 3.859 4.401 1.430 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.266 6.225 2.905 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.549 5.064 4.005 1.00 0.00 H new ATOM 382 N LYS A 449 5.349 3.916 3.791 1.00 0.00 N ATOM 383 CA LYS A 449 6.632 3.669 4.438 1.00 0.00 C ATOM 384 C LYS A 449 7.759 4.340 3.675 1.00 0.00 C ATOM 385 O LYS A 449 7.796 4.297 2.446 1.00 0.00 O ATOM 386 CB LYS A 449 6.928 2.171 4.565 1.00 0.00 C ATOM 387 CG LYS A 449 5.920 1.424 5.419 1.00 0.00 C ATOM 388 CD LYS A 449 6.508 0.159 6.032 1.00 0.00 C ATOM 389 CE LYS A 449 6.974 -0.835 4.982 1.00 0.00 C ATOM 390 NZ LYS A 449 7.488 -2.087 5.600 1.00 0.00 N ATOM 0 H LYS A 449 5.021 3.159 3.191 1.00 0.00 H new ATOM 0 HA LYS A 449 6.567 4.094 5.440 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.948 1.727 3.570 1.00 0.00 H new ATOM 0 HB3 LYS A 449 7.922 2.040 4.993 1.00 0.00 H new ATOM 0 HG2 LYS A 449 5.564 2.079 6.214 1.00 0.00 H new ATOM 0 HG3 LYS A 449 5.054 1.162 4.810 1.00 0.00 H new ATOM 0 HD2 LYS A 449 7.348 0.426 6.673 1.00 0.00 H new ATOM 0 HD3 LYS A 449 5.760 -0.314 6.668 1.00 0.00 H new ATOM 0 HE2 LYS A 449 6.147 -1.072 4.313 1.00 0.00 H new ATOM 0 HE3 LYS A 449 7.756 -0.382 4.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 7.781 -2.748 4.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 8.304 -1.866 6.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 6.739 -2.524 6.174 1.00 0.00 H new ATOM 404 N GLY A 450 8.723 4.868 4.415 1.00 0.00 N ATOM 405 CA GLY A 450 9.912 5.421 3.803 1.00 0.00 C ATOM 406 C GLY A 450 10.791 4.334 3.223 1.00 0.00 C ATOM 407 O GLY A 450 10.561 3.149 3.473 1.00 0.00 O ATOM 0 H GLY A 450 8.702 4.923 5.433 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.627 6.119 3.016 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.474 5.989 4.544 1.00 0.00 H new ATOM 411 N GLU A 451 11.763 4.725 2.416 1.00 0.00 N ATOM 412 CA GLU A 451 12.638 3.774 1.742 1.00 0.00 C ATOM 413 C GLU A 451 13.346 2.858 2.737 1.00 0.00 C ATOM 414 O GLU A 451 13.524 1.669 2.473 1.00 0.00 O ATOM 415 CB GLU A 451 13.660 4.517 0.885 1.00 0.00 C ATOM 416 CG GLU A 451 14.569 3.597 0.093 1.00 0.00 C ATOM 417 CD GLU A 451 15.426 4.339 -0.907 1.00 0.00 C ATOM 418 OE1 GLU A 451 15.273 5.574 -1.035 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.245 3.685 -1.586 1.00 0.00 O ATOM 0 H GLU A 451 11.969 5.702 2.209 1.00 0.00 H new ATOM 0 HA GLU A 451 12.019 3.148 1.100 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.133 5.176 0.195 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.270 5.151 1.529 1.00 0.00 H new ATOM 0 HG2 GLU A 451 15.213 3.050 0.781 1.00 0.00 H new ATOM 0 HG3 GLU A 451 13.963 2.859 -0.432 1.00 0.00 H new ATOM 426 N LYS A 452 13.754 3.412 3.875 1.00 0.00 N ATOM 427 CA LYS A 452 14.451 2.630 4.891 1.00 0.00 C ATOM 428 C LYS A 452 13.513 1.624 5.556 1.00 0.00 C ATOM 429 O LYS A 452 13.942 0.552 5.989 1.00 0.00 O ATOM 430 CB LYS A 452 15.086 3.541 5.945 1.00 0.00 C ATOM 431 CG LYS A 452 14.095 4.325 6.793 1.00 0.00 C ATOM 432 CD LYS A 452 14.821 5.181 7.816 1.00 0.00 C ATOM 433 CE LYS A 452 13.863 5.893 8.755 1.00 0.00 C ATOM 434 NZ LYS A 452 14.591 6.767 9.713 1.00 0.00 N ATOM 0 H LYS A 452 13.615 4.393 4.116 1.00 0.00 H new ATOM 0 HA LYS A 452 15.245 2.076 4.390 1.00 0.00 H new ATOM 0 HB2 LYS A 452 15.705 2.933 6.604 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.750 4.245 5.444 1.00 0.00 H new ATOM 0 HG2 LYS A 452 13.482 4.958 6.152 1.00 0.00 H new ATOM 0 HG3 LYS A 452 13.420 3.637 7.301 1.00 0.00 H new ATOM 0 HD2 LYS A 452 15.497 4.554 8.397 1.00 0.00 H new ATOM 0 HD3 LYS A 452 15.435 5.918 7.299 1.00 0.00 H new ATOM 0 HE2 LYS A 452 13.161 6.492 8.175 1.00 0.00 H new ATOM 0 HE3 LYS A 452 13.276 5.157 9.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 13.909 7.239 10.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 15.243 6.191 10.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 15.131 7.484 9.188 1.00 0.00 H new ATOM 448 N ASP A 453 12.237 1.978 5.649 1.00 0.00 N ATOM 449 CA ASP A 453 11.246 1.094 6.251 1.00 0.00 C ATOM 450 C ASP A 453 10.796 0.061 5.226 1.00 0.00 C ATOM 451 O ASP A 453 10.613 -1.111 5.541 1.00 0.00 O ATOM 452 CB ASP A 453 10.053 1.896 6.769 1.00 0.00 C ATOM 453 CG ASP A 453 9.430 1.270 8.000 1.00 0.00 C ATOM 454 OD1 ASP A 453 8.983 0.109 7.929 1.00 0.00 O ATOM 455 OD2 ASP A 453 9.388 1.944 9.054 1.00 0.00 O ATOM 0 H ASP A 453 11.865 2.868 5.317 1.00 0.00 H new ATOM 0 HA ASP A 453 11.697 0.579 7.100 1.00 0.00 H new ATOM 0 HB2 ASP A 453 10.375 2.911 7.003 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.301 1.973 5.983 1.00 0.00 H new ATOM 460 N CYS A 454 10.658 0.511 3.987 1.00 0.00 N ATOM 461 CA CYS A 454 10.341 -0.364 2.864 1.00 0.00 C ATOM 462 C CYS A 454 11.434 -1.424 2.682 1.00 0.00 C ATOM 463 O CYS A 454 12.618 -1.135 2.848 1.00 0.00 O ATOM 464 CB CYS A 454 10.221 0.470 1.581 1.00 0.00 C ATOM 465 SG CYS A 454 9.649 -0.464 0.122 1.00 0.00 S ATOM 0 H CYS A 454 10.762 1.493 3.730 1.00 0.00 H new ATOM 0 HA CYS A 454 9.395 -0.866 3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.531 1.295 1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 454 11.193 0.910 1.357 1.00 0.00 H new ATOM 470 N LYS A 455 11.041 -2.620 2.261 1.00 0.00 N ATOM 471 CA LYS A 455 11.995 -3.678 1.931 1.00 0.00 C ATOM 472 C LYS A 455 11.559 -4.373 0.653 1.00 0.00 C ATOM 473 O LYS A 455 10.368 -4.454 0.376 1.00 0.00 O ATOM 474 CB LYS A 455 12.116 -4.721 3.051 1.00 0.00 C ATOM 475 CG LYS A 455 12.932 -4.270 4.250 1.00 0.00 C ATOM 476 CD LYS A 455 12.045 -3.823 5.398 1.00 0.00 C ATOM 477 CE LYS A 455 12.869 -3.464 6.623 1.00 0.00 C ATOM 478 NZ LYS A 455 12.017 -3.094 7.784 1.00 0.00 N ATOM 0 H LYS A 455 10.064 -2.885 2.139 1.00 0.00 H new ATOM 0 HA LYS A 455 12.971 -3.209 1.802 1.00 0.00 H new ATOM 0 HB2 LYS A 455 11.115 -4.989 3.389 1.00 0.00 H new ATOM 0 HB3 LYS A 455 12.567 -5.625 2.641 1.00 0.00 H new ATOM 0 HG2 LYS A 455 13.573 -5.087 4.582 1.00 0.00 H new ATOM 0 HG3 LYS A 455 13.588 -3.450 3.956 1.00 0.00 H new ATOM 0 HD2 LYS A 455 11.453 -2.961 5.089 1.00 0.00 H new ATOM 0 HD3 LYS A 455 11.343 -4.618 5.649 1.00 0.00 H new ATOM 0 HE2 LYS A 455 13.502 -4.309 6.894 1.00 0.00 H new ATOM 0 HE3 LYS A 455 13.532 -2.633 6.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 12.621 -2.857 8.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 11.431 -2.271 7.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 11.402 -3.895 8.032 1.00 0.00 H new ATOM 492 N SER A 456 12.518 -4.862 -0.124 1.00 0.00 N ATOM 493 CA SER A 456 12.214 -5.549 -1.379 1.00 0.00 C ATOM 494 C SER A 456 11.408 -6.841 -1.151 1.00 0.00 C ATOM 495 O SER A 456 10.410 -7.073 -1.832 1.00 0.00 O ATOM 496 CB SER A 456 13.505 -5.854 -2.141 1.00 0.00 C ATOM 497 OG SER A 456 14.392 -4.748 -2.109 1.00 0.00 O ATOM 0 H SER A 456 13.513 -4.797 0.090 1.00 0.00 H new ATOM 0 HA SER A 456 11.593 -4.881 -1.976 1.00 0.00 H new ATOM 0 HB2 SER A 456 13.991 -6.726 -1.704 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.269 -6.105 -3.175 1.00 0.00 H new ATOM 0 HG SER A 456 15.210 -4.970 -2.602 1.00 0.00 H new ATOM 503 N PRO A 457 11.805 -7.719 -0.203 1.00 0.00 N ATOM 504 CA PRO A 457 11.021 -8.922 0.088 1.00 0.00 C ATOM 505 C PRO A 457 9.654 -8.557 0.670 1.00 0.00 C ATOM 506 O PRO A 457 8.666 -9.275 0.492 1.00 0.00 O ATOM 507 CB PRO A 457 11.870 -9.673 1.118 1.00 0.00 C ATOM 508 CG PRO A 457 12.729 -8.631 1.746 1.00 0.00 C ATOM 509 CD PRO A 457 12.986 -7.605 0.680 1.00 0.00 C ATOM 0 HA PRO A 457 10.817 -9.516 -0.803 1.00 0.00 H new ATOM 0 HB2 PRO A 457 11.243 -10.167 1.860 1.00 0.00 H new ATOM 0 HB3 PRO A 457 12.473 -10.447 0.643 1.00 0.00 H new ATOM 0 HG2 PRO A 457 12.232 -8.183 2.606 1.00 0.00 H new ATOM 0 HG3 PRO A 457 13.663 -9.061 2.106 1.00 0.00 H new ATOM 0 HD2 PRO A 457 13.077 -6.604 1.101 1.00 0.00 H new ATOM 0 HD3 PRO A 457 13.911 -7.810 0.141 1.00 0.00 H new ATOM 517 N ASP A 458 9.617 -7.422 1.359 1.00 0.00 N ATOM 518 CA ASP A 458 8.404 -6.928 1.999 1.00 0.00 C ATOM 519 C ASP A 458 7.434 -6.335 0.975 1.00 0.00 C ATOM 520 O ASP A 458 6.266 -6.720 0.928 1.00 0.00 O ATOM 521 CB ASP A 458 8.775 -5.882 3.058 1.00 0.00 C ATOM 522 CG ASP A 458 7.593 -5.427 3.887 1.00 0.00 C ATOM 523 OD1 ASP A 458 6.873 -6.290 4.433 1.00 0.00 O ATOM 524 OD2 ASP A 458 7.412 -4.203 4.043 1.00 0.00 O ATOM 0 H ASP A 458 10.428 -6.818 1.490 1.00 0.00 H new ATOM 0 HA ASP A 458 7.899 -7.766 2.479 1.00 0.00 H new ATOM 0 HB2 ASP A 458 9.536 -6.298 3.719 1.00 0.00 H new ATOM 0 HB3 ASP A 458 9.219 -5.017 2.565 1.00 0.00 H new ATOM 529 N CYS A 459 7.947 -5.473 0.098 1.00 0.00 N ATOM 530 CA CYS A 459 7.144 -4.851 -0.954 1.00 0.00 C ATOM 531 C CYS A 459 8.044 -4.373 -2.090 1.00 0.00 C ATOM 532 O CYS A 459 9.200 -4.771 -2.184 1.00 0.00 O ATOM 533 CB CYS A 459 6.358 -3.658 -0.396 1.00 0.00 C ATOM 534 SG CYS A 459 4.872 -4.092 0.568 1.00 0.00 S ATOM 0 H CYS A 459 8.926 -5.187 0.096 1.00 0.00 H new ATOM 0 HA CYS A 459 6.444 -5.595 -1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.023 -3.069 0.236 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.059 -3.019 -1.227 1.00 0.00 H new ATOM 539 N LYS A 460 7.535 -3.487 -2.926 1.00 0.00 N ATOM 540 CA LYS A 460 8.330 -2.946 -4.013 1.00 0.00 C ATOM 541 C LYS A 460 8.415 -1.431 -3.902 1.00 0.00 C ATOM 542 O LYS A 460 7.421 -0.764 -3.608 1.00 0.00 O ATOM 543 CB LYS A 460 7.738 -3.357 -5.360 1.00 0.00 C ATOM 544 CG LYS A 460 8.634 -3.036 -6.543 1.00 0.00 C ATOM 545 CD LYS A 460 8.162 -3.749 -7.793 1.00 0.00 C ATOM 546 CE LYS A 460 9.096 -3.515 -8.971 1.00 0.00 C ATOM 547 NZ LYS A 460 9.145 -2.084 -9.369 1.00 0.00 N ATOM 0 H LYS A 460 6.581 -3.129 -2.874 1.00 0.00 H new ATOM 0 HA LYS A 460 9.339 -3.352 -3.944 1.00 0.00 H new ATOM 0 HB2 LYS A 460 7.538 -4.428 -5.347 1.00 0.00 H new ATOM 0 HB3 LYS A 460 6.780 -2.855 -5.494 1.00 0.00 H new ATOM 0 HG2 LYS A 460 8.642 -1.960 -6.716 1.00 0.00 H new ATOM 0 HG3 LYS A 460 9.659 -3.331 -6.318 1.00 0.00 H new ATOM 0 HD2 LYS A 460 8.090 -4.818 -7.595 1.00 0.00 H new ATOM 0 HD3 LYS A 460 7.161 -3.404 -8.051 1.00 0.00 H new ATOM 0 HE2 LYS A 460 10.099 -3.853 -8.711 1.00 0.00 H new ATOM 0 HE3 LYS A 460 8.767 -4.116 -9.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 9.668 -1.990 -10.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 8.177 -1.725 -9.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 9.624 -1.534 -8.628 1.00 0.00 H new ATOM 561 N TRP A 461 9.607 -0.904 -4.123 1.00 0.00 N ATOM 562 CA TRP A 461 9.844 0.530 -4.045 1.00 0.00 C ATOM 563 C TRP A 461 9.935 1.109 -5.448 1.00 0.00 C ATOM 564 O TRP A 461 10.715 0.628 -6.272 1.00 0.00 O ATOM 565 CB TRP A 461 11.140 0.811 -3.275 1.00 0.00 C ATOM 566 CG TRP A 461 11.372 2.264 -2.979 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.272 3.093 -3.586 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.717 3.048 -1.978 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.207 4.345 -3.028 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.263 4.342 -2.036 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.725 2.783 -1.036 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.840 5.363 -1.191 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.309 3.796 -0.202 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.867 5.072 -0.280 1.00 0.00 C ATOM 0 H TRP A 461 10.434 -1.452 -4.360 1.00 0.00 H new ATOM 0 HA TRP A 461 9.015 1.000 -3.516 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.119 0.258 -2.336 1.00 0.00 H new ATOM 0 HB3 TRP A 461 11.983 0.429 -3.851 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.937 2.805 -4.387 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.771 5.148 -3.307 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.289 1.798 -0.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 11.268 6.353 -1.254 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.536 3.599 0.526 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.523 5.843 0.393 1.00 0.00 H new ATOM 585 N GLU A 462 9.114 2.108 -5.735 1.00 0.00 N ATOM 586 CA GLU A 462 9.092 2.707 -7.061 1.00 0.00 C ATOM 587 C GLU A 462 9.055 4.225 -6.967 1.00 0.00 C ATOM 588 O GLU A 462 8.058 4.806 -6.531 1.00 0.00 O ATOM 589 CB GLU A 462 7.885 2.189 -7.847 1.00 0.00 C ATOM 590 CG GLU A 462 7.928 0.686 -8.069 1.00 0.00 C ATOM 591 CD GLU A 462 6.672 0.125 -8.700 1.00 0.00 C ATOM 592 OE1 GLU A 462 5.694 0.877 -8.892 1.00 0.00 O ATOM 593 OE2 GLU A 462 6.658 -1.083 -9.004 1.00 0.00 O ATOM 0 H GLU A 462 8.457 2.519 -5.072 1.00 0.00 H new ATOM 0 HA GLU A 462 10.004 2.424 -7.586 1.00 0.00 H new ATOM 0 HB2 GLU A 462 6.971 2.447 -7.312 1.00 0.00 H new ATOM 0 HB3 GLU A 462 7.842 2.693 -8.812 1.00 0.00 H new ATOM 0 HG2 GLU A 462 8.781 0.446 -8.704 1.00 0.00 H new ATOM 0 HG3 GLU A 462 8.095 0.191 -7.112 1.00 0.00 H new ATOM 600 N GLY A 463 10.158 4.854 -7.364 1.00 0.00 N ATOM 601 CA GLY A 463 10.277 6.304 -7.327 1.00 0.00 C ATOM 602 C GLY A 463 10.364 6.857 -5.916 1.00 0.00 C ATOM 603 O GLY A 463 11.409 7.353 -5.495 1.00 0.00 O ATOM 0 H GLY A 463 10.987 4.375 -7.717 1.00 0.00 H new ATOM 0 HA2 GLY A 463 11.164 6.604 -7.884 1.00 0.00 H new ATOM 0 HA3 GLY A 463 9.418 6.746 -7.832 1.00 0.00 H new ATOM 607 N GLY A 464 9.279 6.726 -5.177 1.00 0.00 N ATOM 608 CA GLY A 464 9.235 7.196 -3.813 1.00 0.00 C ATOM 609 C GLY A 464 7.994 6.707 -3.108 1.00 0.00 C ATOM 610 O GLY A 464 7.329 7.461 -2.399 1.00 0.00 O ATOM 0 H GLY A 464 8.414 6.295 -5.504 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.120 6.852 -3.278 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.259 8.286 -3.800 1.00 0.00 H new ATOM 614 N THR A 465 7.672 5.442 -3.321 1.00 0.00 N ATOM 615 CA THR A 465 6.504 4.841 -2.711 1.00 0.00 C ATOM 616 C THR A 465 6.663 3.324 -2.660 1.00 0.00 C ATOM 617 O THR A 465 7.233 2.714 -3.571 1.00 0.00 O ATOM 618 CB THR A 465 5.205 5.231 -3.461 1.00 0.00 C ATOM 619 OG1 THR A 465 4.052 4.852 -2.696 1.00 0.00 O ATOM 620 CG2 THR A 465 5.138 4.583 -4.839 1.00 0.00 C ATOM 0 H THR A 465 8.208 4.810 -3.916 1.00 0.00 H new ATOM 0 HA THR A 465 6.419 5.223 -1.694 1.00 0.00 H new ATOM 0 HB THR A 465 5.216 6.313 -3.591 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.239 5.106 -3.181 1.00 0.00 H new ATOM 0 HG21 THR A 465 4.214 4.879 -5.336 1.00 0.00 H new ATOM 0 HG22 THR A 465 5.991 4.908 -5.436 1.00 0.00 H new ATOM 0 HG23 THR A 465 5.162 3.498 -4.733 1.00 0.00 H new ATOM 628 N CYS A 466 6.268 2.745 -1.539 1.00 0.00 N ATOM 629 CA CYS A 466 6.418 1.321 -1.307 1.00 0.00 C ATOM 630 C CYS A 466 5.055 0.652 -1.402 1.00 0.00 C ATOM 631 O CYS A 466 4.084 1.161 -0.853 1.00 0.00 O ATOM 632 CB CYS A 466 7.036 1.089 0.078 1.00 0.00 C ATOM 633 SG CYS A 466 7.641 -0.605 0.377 1.00 0.00 S ATOM 0 H CYS A 466 5.835 3.249 -0.765 1.00 0.00 H new ATOM 0 HA CYS A 466 7.078 0.889 -2.059 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.865 1.784 0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 466 6.292 1.332 0.837 1.00 0.00 H new ATOM 638 N LYS A 467 4.950 -0.425 -2.170 1.00 0.00 N ATOM 639 CA LYS A 467 3.657 -1.069 -2.371 1.00 0.00 C ATOM 640 C LYS A 467 3.803 -2.495 -2.884 1.00 0.00 C ATOM 641 O LYS A 467 4.786 -2.838 -3.545 1.00 0.00 O ATOM 642 CB LYS A 467 2.787 -0.246 -3.330 1.00 0.00 C ATOM 643 CG LYS A 467 3.432 0.036 -4.677 1.00 0.00 C ATOM 644 CD LYS A 467 2.527 0.894 -5.546 1.00 0.00 C ATOM 645 CE LYS A 467 3.179 1.240 -6.875 1.00 0.00 C ATOM 646 NZ LYS A 467 3.362 0.046 -7.743 1.00 0.00 N ATOM 0 H LYS A 467 5.730 -0.866 -2.657 1.00 0.00 H new ATOM 0 HA LYS A 467 3.167 -1.118 -1.399 1.00 0.00 H new ATOM 0 HB2 LYS A 467 1.848 -0.775 -3.494 1.00 0.00 H new ATOM 0 HB3 LYS A 467 2.540 0.703 -2.853 1.00 0.00 H new ATOM 0 HG2 LYS A 467 4.386 0.542 -4.528 1.00 0.00 H new ATOM 0 HG3 LYS A 467 3.646 -0.904 -5.186 1.00 0.00 H new ATOM 0 HD2 LYS A 467 1.591 0.366 -5.727 1.00 0.00 H new ATOM 0 HD3 LYS A 467 2.277 1.812 -5.014 1.00 0.00 H new ATOM 0 HE2 LYS A 467 2.566 1.975 -7.397 1.00 0.00 H new ATOM 0 HE3 LYS A 467 4.148 1.705 -6.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 4.063 0.258 -8.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 3.695 -0.754 -7.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 2.455 -0.202 -8.188 1.00 0.00 H new ATOM 660 N ASP A 468 2.829 -3.326 -2.535 1.00 0.00 N ATOM 661 CA ASP A 468 2.801 -4.725 -2.944 1.00 0.00 C ATOM 662 C ASP A 468 1.435 -5.315 -2.631 1.00 0.00 C ATOM 663 O ASP A 468 1.098 -5.411 -1.436 1.00 0.00 O ATOM 664 CB ASP A 468 3.879 -5.530 -2.218 1.00 0.00 C ATOM 665 CG ASP A 468 4.011 -6.942 -2.750 1.00 0.00 C ATOM 666 OD1 ASP A 468 3.728 -7.170 -3.943 1.00 0.00 O ATOM 667 OD2 ASP A 468 4.449 -7.826 -1.983 1.00 0.00 O ATOM 668 OXT ASP A 468 0.687 -5.632 -3.579 1.00 0.00 O ATOM 0 H ASP A 468 2.034 -3.048 -1.959 1.00 0.00 H new ATOM 0 HA ASP A 468 2.995 -4.775 -4.015 1.00 0.00 H new ATOM 0 HB2 ASP A 468 4.836 -5.018 -2.316 1.00 0.00 H new ATOM 0 HB3 ASP A 468 3.644 -5.567 -1.154 1.00 0.00 H new TER 673 ASP A 468