USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 413 HIS HE2 : A 413 HIS NE2 : A1420 ZNZN :(H bumps) USER MOD Single : A 391 SER OG : rot 180:sc= 0 USER MOD Single : A 396 CYS SG : rot 38:sc= 0.0675 USER MOD Single : A 399 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 401 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 402 TYR OH : rot 180:sc= 0 USER MOD Single : A 403 GLN : amide:sc= -0.334 K(o=-0.33,f=-2.3!) USER MOD Single : A 407 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 409 THR OG1 : rot 180:sc=0.000879 USER MOD Single : A 411 GLN : amide:sc= -0.606 K(o=-0.61,f=-3.1!) USER MOD Single : A 415 MET CE :methyl 157:sc= -0.402 (180deg=-1.28!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 391 -6.938 13.951 9.755 1.00 0.00 N ATOM 2 CA SER A 391 -7.058 12.483 9.956 1.00 0.00 C ATOM 3 C SER A 391 -6.057 11.723 9.087 1.00 0.00 C ATOM 4 O SER A 391 -6.343 11.403 7.935 1.00 0.00 O ATOM 5 CB SER A 391 -8.486 12.059 9.606 1.00 0.00 C ATOM 6 OG SER A 391 -9.308 12.034 10.759 1.00 0.00 O ATOM 0 HA SER A 391 -6.838 12.245 10.997 1.00 0.00 H new ATOM 0 HB2 SER A 391 -8.904 12.749 8.873 1.00 0.00 H new ATOM 0 HB3 SER A 391 -8.473 11.072 9.144 1.00 0.00 H new ATOM 0 HG SER A 391 -10.215 11.762 10.508 1.00 0.00 H new ATOM 14 N PRO A 392 -4.864 11.425 9.633 1.00 0.00 N ATOM 15 CA PRO A 392 -3.820 10.699 8.902 1.00 0.00 C ATOM 16 C PRO A 392 -4.354 9.442 8.216 1.00 0.00 C ATOM 17 O PRO A 392 -4.615 8.433 8.871 1.00 0.00 O ATOM 18 CB PRO A 392 -2.821 10.324 9.997 1.00 0.00 C ATOM 19 CG PRO A 392 -2.986 11.383 11.032 1.00 0.00 C ATOM 20 CD PRO A 392 -4.440 11.769 11.004 1.00 0.00 C ATOM 0 HA PRO A 392 -3.392 11.300 8.099 1.00 0.00 H new ATOM 0 HB2 PRO A 392 -3.031 9.335 10.404 1.00 0.00 H new ATOM 0 HB3 PRO A 392 -1.801 10.300 9.613 1.00 0.00 H new ATOM 0 HG2 PRO A 392 -2.699 11.014 12.017 1.00 0.00 H new ATOM 0 HG3 PRO A 392 -2.350 12.242 10.816 1.00 0.00 H new ATOM 0 HD2 PRO A 392 -5.015 11.221 11.751 1.00 0.00 H new ATOM 0 HD3 PRO A 392 -4.577 12.830 11.212 1.00 0.00 H new ATOM 28 N PRO A 393 -4.526 9.484 6.882 1.00 0.00 N ATOM 29 CA PRO A 393 -5.031 8.340 6.115 1.00 0.00 C ATOM 30 C PRO A 393 -4.257 7.060 6.408 1.00 0.00 C ATOM 31 O PRO A 393 -3.105 7.104 6.839 1.00 0.00 O ATOM 32 CB PRO A 393 -4.828 8.768 4.661 1.00 0.00 C ATOM 33 CG PRO A 393 -4.849 10.257 4.698 1.00 0.00 C ATOM 34 CD PRO A 393 -4.240 10.646 6.018 1.00 0.00 C ATOM 0 HA PRO A 393 -6.067 8.109 6.363 1.00 0.00 H new ATOM 0 HB2 PRO A 393 -3.883 8.395 4.267 1.00 0.00 H new ATOM 0 HB3 PRO A 393 -5.617 8.377 4.019 1.00 0.00 H new ATOM 0 HG2 PRO A 393 -4.281 10.676 3.867 1.00 0.00 H new ATOM 0 HG3 PRO A 393 -5.867 10.635 4.611 1.00 0.00 H new ATOM 0 HD2 PRO A 393 -3.169 10.826 5.929 1.00 0.00 H new ATOM 0 HD3 PRO A 393 -4.685 11.559 6.412 1.00 0.00 H new ATOM 42 N ASP A 394 -4.897 5.919 6.171 1.00 0.00 N ATOM 43 CA ASP A 394 -4.267 4.624 6.410 1.00 0.00 C ATOM 44 C ASP A 394 -4.072 3.850 5.108 1.00 0.00 C ATOM 45 O ASP A 394 -3.378 2.834 5.082 1.00 0.00 O ATOM 46 CB ASP A 394 -5.109 3.797 7.385 1.00 0.00 C ATOM 47 CG ASP A 394 -4.692 4.005 8.828 1.00 0.00 C ATOM 48 OD1 ASP A 394 -3.494 4.265 9.069 1.00 0.00 O ATOM 49 OD2 ASP A 394 -5.563 3.908 9.718 1.00 0.00 O ATOM 0 H ASP A 394 -5.851 5.864 5.814 1.00 0.00 H new ATOM 0 HA ASP A 394 -3.285 4.808 6.846 1.00 0.00 H new ATOM 0 HB2 ASP A 394 -6.160 4.064 7.271 1.00 0.00 H new ATOM 0 HB3 ASP A 394 -5.020 2.740 7.132 1.00 0.00 H new ATOM 54 N PHE A 395 -4.682 4.333 4.028 1.00 0.00 N ATOM 55 CA PHE A 395 -4.566 3.679 2.731 1.00 0.00 C ATOM 56 C PHE A 395 -3.434 4.292 1.911 1.00 0.00 C ATOM 57 O PHE A 395 -3.575 4.516 0.709 1.00 0.00 O ATOM 58 CB PHE A 395 -5.884 3.788 1.961 1.00 0.00 C ATOM 59 CG PHE A 395 -7.088 3.406 2.772 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.457 2.077 2.905 1.00 0.00 C ATOM 61 CD2 PHE A 395 -7.853 4.376 3.400 1.00 0.00 C ATOM 62 CE1 PHE A 395 -8.565 1.722 3.651 1.00 0.00 C ATOM 63 CE2 PHE A 395 -8.963 4.027 4.146 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.319 2.698 4.273 1.00 0.00 C ATOM 0 H PHE A 395 -5.260 5.173 4.027 1.00 0.00 H new ATOM 0 HA PHE A 395 -4.339 2.627 2.903 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.005 4.812 1.607 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -5.833 3.150 1.079 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -6.872 1.310 2.420 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.579 5.416 3.305 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -8.841 0.682 3.748 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -9.552 4.793 4.629 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.185 2.423 4.857 1.00 0.00 H new ATOM 74 N CYS A 396 -2.311 4.566 2.569 1.00 0.00 N ATOM 75 CA CYS A 396 -1.160 5.158 1.895 1.00 0.00 C ATOM 76 C CYS A 396 0.123 4.400 2.225 1.00 0.00 C ATOM 77 O CYS A 396 0.506 4.283 3.390 1.00 0.00 O ATOM 78 CB CYS A 396 -1.013 6.628 2.294 1.00 0.00 C ATOM 79 SG CYS A 396 -0.809 6.894 4.070 1.00 0.00 S ATOM 0 H CYS A 396 -2.174 4.388 3.564 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.329 5.091 0.820 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -0.154 7.050 1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 396 -1.892 7.175 1.954 1.00 0.00 H new ATOM 0 HG CYS A 396 -0.065 5.951 4.567 1.00 0.00 H new ATOM 85 N CYS A 397 0.787 3.893 1.190 1.00 0.00 N ATOM 86 CA CYS A 397 2.032 3.154 1.366 1.00 0.00 C ATOM 87 C CYS A 397 3.142 4.087 1.854 1.00 0.00 C ATOM 88 O CYS A 397 3.459 5.076 1.197 1.00 0.00 O ATOM 89 CB CYS A 397 2.439 2.489 0.047 1.00 0.00 C ATOM 90 SG CYS A 397 3.980 1.549 0.128 1.00 0.00 S ATOM 0 H CYS A 397 0.483 3.981 0.220 1.00 0.00 H new ATOM 0 HA CYS A 397 1.876 2.380 2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.638 1.823 -0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.537 3.259 -0.719 1.00 0.00 H new ATOM 95 N PRO A 398 3.743 3.796 3.023 1.00 0.00 N ATOM 96 CA PRO A 398 4.810 4.634 3.589 1.00 0.00 C ATOM 97 C PRO A 398 6.125 4.530 2.819 1.00 0.00 C ATOM 98 O PRO A 398 7.050 5.310 3.048 1.00 0.00 O ATOM 99 CB PRO A 398 4.978 4.082 5.005 1.00 0.00 C ATOM 100 CG PRO A 398 4.528 2.665 4.915 1.00 0.00 C ATOM 101 CD PRO A 398 3.428 2.645 3.890 1.00 0.00 C ATOM 0 HA PRO A 398 4.551 5.692 3.550 1.00 0.00 H new ATOM 0 HB2 PRO A 398 6.015 4.148 5.335 1.00 0.00 H new ATOM 0 HB3 PRO A 398 4.379 4.643 5.722 1.00 0.00 H new ATOM 0 HG2 PRO A 398 5.349 2.013 4.619 1.00 0.00 H new ATOM 0 HG3 PRO A 398 4.169 2.307 5.880 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.419 1.711 3.329 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.446 2.748 4.353 1.00 0.00 H new ATOM 109 N LYS A 399 6.212 3.561 1.913 1.00 0.00 N ATOM 110 CA LYS A 399 7.422 3.360 1.124 1.00 0.00 C ATOM 111 C LYS A 399 7.490 4.314 -0.068 1.00 0.00 C ATOM 112 O LYS A 399 8.540 4.893 -0.345 1.00 0.00 O ATOM 113 CB LYS A 399 7.503 1.910 0.639 1.00 0.00 C ATOM 114 CG LYS A 399 8.525 1.074 1.392 1.00 0.00 C ATOM 115 CD LYS A 399 9.947 1.516 1.082 1.00 0.00 C ATOM 116 CE LYS A 399 10.609 2.156 2.292 1.00 0.00 C ATOM 117 NZ LYS A 399 11.091 1.137 3.265 1.00 0.00 N ATOM 0 H LYS A 399 5.460 2.903 1.707 1.00 0.00 H new ATOM 0 HA LYS A 399 8.273 3.575 1.770 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.522 1.447 0.739 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.751 1.904 -0.422 1.00 0.00 H new ATOM 0 HG2 LYS A 399 8.344 1.155 2.464 1.00 0.00 H new ATOM 0 HG3 LYS A 399 8.404 0.024 1.127 1.00 0.00 H new ATOM 0 HD2 LYS A 399 10.534 0.656 0.757 1.00 0.00 H new ATOM 0 HD3 LYS A 399 9.936 2.225 0.254 1.00 0.00 H new ATOM 0 HE2 LYS A 399 11.448 2.770 1.964 1.00 0.00 H new ATOM 0 HE3 LYS A 399 9.900 2.821 2.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 11.536 1.614 4.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 10.287 0.567 3.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 11.787 0.518 2.803 1.00 0.00 H new ATOM 131 N CYS A 400 6.377 4.465 -0.782 1.00 0.00 N ATOM 132 CA CYS A 400 6.342 5.342 -1.950 1.00 0.00 C ATOM 133 C CYS A 400 5.119 6.259 -1.949 1.00 0.00 C ATOM 134 O CYS A 400 4.899 7.005 -2.904 1.00 0.00 O ATOM 135 CB CYS A 400 6.355 4.505 -3.229 1.00 0.00 C ATOM 136 SG CYS A 400 5.062 3.244 -3.294 1.00 0.00 S ATOM 0 H CYS A 400 5.495 3.996 -0.575 1.00 0.00 H new ATOM 0 HA CYS A 400 7.228 5.975 -1.908 1.00 0.00 H new ATOM 0 HB2 CYS A 400 6.245 5.169 -4.087 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.327 4.020 -3.324 1.00 0.00 H new ATOM 141 N GLN A 401 4.325 6.207 -0.884 1.00 0.00 N ATOM 142 CA GLN A 401 3.132 7.042 -0.787 1.00 0.00 C ATOM 143 C GLN A 401 2.143 6.706 -1.900 1.00 0.00 C ATOM 144 O GLN A 401 1.947 7.488 -2.830 1.00 0.00 O ATOM 145 CB GLN A 401 3.512 8.524 -0.855 1.00 0.00 C ATOM 146 CG GLN A 401 4.612 8.914 0.119 1.00 0.00 C ATOM 147 CD GLN A 401 4.147 8.892 1.561 1.00 0.00 C ATOM 148 OE1 GLN A 401 2.950 8.946 1.842 1.00 0.00 O ATOM 149 NE2 GLN A 401 5.096 8.813 2.487 1.00 0.00 N ATOM 0 H GLN A 401 4.484 5.599 -0.080 1.00 0.00 H new ATOM 0 HA GLN A 401 2.655 6.842 0.172 1.00 0.00 H new ATOM 0 HB2 GLN A 401 3.834 8.762 -1.869 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.627 9.127 -0.652 1.00 0.00 H new ATOM 0 HG2 GLN A 401 5.454 8.232 0.002 1.00 0.00 H new ATOM 0 HG3 GLN A 401 4.973 9.912 -0.127 1.00 0.00 H new ATOM 0 HE21 GLN A 401 6.077 8.770 2.210 1.00 0.00 H new ATOM 0 HE22 GLN A 401 4.844 8.795 3.475 1.00 0.00 H new ATOM 158 N TYR A 402 1.526 5.533 -1.797 1.00 0.00 N ATOM 159 CA TYR A 402 0.559 5.084 -2.792 1.00 0.00 C ATOM 160 C TYR A 402 -0.836 4.976 -2.180 1.00 0.00 C ATOM 161 O TYR A 402 -1.043 4.252 -1.206 1.00 0.00 O ATOM 162 CB TYR A 402 0.996 3.732 -3.373 1.00 0.00 C ATOM 163 CG TYR A 402 -0.110 2.974 -4.075 1.00 0.00 C ATOM 164 CD1 TYR A 402 -0.580 3.381 -5.317 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.683 1.850 -3.493 1.00 0.00 C ATOM 166 CE1 TYR A 402 -1.591 2.690 -5.959 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.692 1.154 -4.127 1.00 0.00 C ATOM 168 CZ TYR A 402 -2.142 1.578 -5.360 1.00 0.00 C ATOM 169 OH TYR A 402 -3.148 0.887 -5.996 1.00 0.00 O ATOM 0 H TYR A 402 1.679 4.875 -1.033 1.00 0.00 H new ATOM 0 HA TYR A 402 0.520 5.819 -3.596 1.00 0.00 H new ATOM 0 HB2 TYR A 402 1.812 3.898 -4.077 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.391 3.113 -2.567 1.00 0.00 H new ATOM 0 HD1 TYR A 402 -0.149 4.251 -5.789 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.333 1.515 -2.528 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -1.947 3.020 -6.924 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -2.127 0.282 -3.660 1.00 0.00 H new ATOM 0 HH TYR A 402 -3.426 0.129 -5.441 1.00 0.00 H new ATOM 179 N GLN A 403 -1.789 5.699 -2.761 1.00 0.00 N ATOM 180 CA GLN A 403 -3.164 5.683 -2.276 1.00 0.00 C ATOM 181 C GLN A 403 -3.910 4.458 -2.799 1.00 0.00 C ATOM 182 O GLN A 403 -4.015 4.253 -4.007 1.00 0.00 O ATOM 183 CB GLN A 403 -3.891 6.961 -2.701 1.00 0.00 C ATOM 184 CG GLN A 403 -4.214 7.891 -1.543 1.00 0.00 C ATOM 185 CD GLN A 403 -5.564 8.565 -1.695 1.00 0.00 C ATOM 186 OE1 GLN A 403 -6.430 8.087 -2.427 1.00 0.00 O ATOM 187 NE2 GLN A 403 -5.748 9.683 -1.002 1.00 0.00 N ATOM 0 H GLN A 403 -1.634 6.303 -3.568 1.00 0.00 H new ATOM 0 HA GLN A 403 -3.140 5.633 -1.187 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -3.276 7.496 -3.425 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -4.817 6.691 -3.208 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -4.198 7.325 -0.612 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -3.438 8.653 -1.467 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -5.002 10.043 -0.407 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -6.636 10.182 -1.065 1.00 0.00 H new ATOM 196 N ALA A 404 -4.426 3.647 -1.880 1.00 0.00 N ATOM 197 CA ALA A 404 -5.161 2.443 -2.250 1.00 0.00 C ATOM 198 C ALA A 404 -6.651 2.594 -1.954 1.00 0.00 C ATOM 199 O ALA A 404 -7.034 3.205 -0.957 1.00 0.00 O ATOM 200 CB ALA A 404 -4.598 1.236 -1.520 1.00 0.00 C ATOM 0 H ALA A 404 -4.349 3.802 -0.875 1.00 0.00 H new ATOM 0 HA ALA A 404 -5.044 2.293 -3.323 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -5.156 0.345 -1.806 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.549 1.107 -1.785 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.684 1.389 -0.444 1.00 0.00 H new ATOM 206 N PRO A 405 -7.516 2.032 -2.817 1.00 0.00 N ATOM 207 CA PRO A 405 -8.970 2.104 -2.637 1.00 0.00 C ATOM 208 C PRO A 405 -9.453 1.257 -1.464 1.00 0.00 C ATOM 209 O PRO A 405 -10.587 1.400 -1.008 1.00 0.00 O ATOM 210 CB PRO A 405 -9.519 1.553 -3.954 1.00 0.00 C ATOM 211 CG PRO A 405 -8.445 0.659 -4.468 1.00 0.00 C ATOM 212 CD PRO A 405 -7.146 1.278 -4.031 1.00 0.00 C ATOM 0 HA PRO A 405 -9.302 3.118 -2.411 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -10.448 1.005 -3.797 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.737 2.356 -4.659 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.551 -0.349 -4.067 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -8.492 0.577 -5.554 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -6.392 0.520 -3.819 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.734 1.932 -4.800 1.00 0.00 H new ATOM 220 N ASP A 406 -8.584 0.374 -0.978 1.00 0.00 N ATOM 221 CA ASP A 406 -8.919 -0.495 0.141 1.00 0.00 C ATOM 222 C ASP A 406 -7.654 -0.936 0.867 1.00 0.00 C ATOM 223 O ASP A 406 -6.603 -1.111 0.251 1.00 0.00 O ATOM 224 CB ASP A 406 -9.696 -1.718 -0.348 1.00 0.00 C ATOM 225 CG ASP A 406 -11.197 -1.504 -0.309 1.00 0.00 C ATOM 226 OD1 ASP A 406 -11.721 -0.811 -1.206 1.00 0.00 O ATOM 227 OD2 ASP A 406 -11.848 -2.029 0.618 1.00 0.00 O ATOM 0 H ASP A 406 -7.641 0.243 -1.344 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.546 0.064 0.836 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -9.392 -1.954 -1.368 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -9.438 -2.579 0.269 1.00 0.00 H new ATOM 232 N MET A 407 -7.759 -1.110 2.179 1.00 0.00 N ATOM 233 CA MET A 407 -6.616 -1.525 2.984 1.00 0.00 C ATOM 234 C MET A 407 -6.036 -2.842 2.474 1.00 0.00 C ATOM 235 O MET A 407 -4.842 -3.102 2.624 1.00 0.00 O ATOM 236 CB MET A 407 -7.023 -1.666 4.451 1.00 0.00 C ATOM 237 CG MET A 407 -6.791 -0.407 5.272 1.00 0.00 C ATOM 238 SD MET A 407 -8.163 -0.033 6.380 1.00 0.00 S ATOM 239 CE MET A 407 -7.327 -0.032 7.965 1.00 0.00 C ATOM 0 H MET A 407 -8.621 -0.971 2.707 1.00 0.00 H new ATOM 0 HA MET A 407 -5.848 -0.756 2.900 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.078 -1.934 4.502 1.00 0.00 H new ATOM 0 HB3 MET A 407 -6.464 -2.488 4.897 1.00 0.00 H new ATOM 0 HG2 MET A 407 -5.879 -0.523 5.857 1.00 0.00 H new ATOM 0 HG3 MET A 407 -6.633 0.436 4.599 1.00 0.00 H new ATOM 0 HE1 MET A 407 -8.046 0.185 8.755 1.00 0.00 H new ATOM 0 HE2 MET A 407 -6.879 -1.010 8.141 1.00 0.00 H new ATOM 0 HE3 MET A 407 -6.547 0.730 7.965 1.00 0.00 H new ATOM 249 N ASP A 408 -6.885 -3.666 1.871 1.00 0.00 N ATOM 250 CA ASP A 408 -6.449 -4.953 1.340 1.00 0.00 C ATOM 251 C ASP A 408 -5.441 -4.759 0.214 1.00 0.00 C ATOM 252 O ASP A 408 -4.326 -5.280 0.269 1.00 0.00 O ATOM 253 CB ASP A 408 -7.651 -5.755 0.836 1.00 0.00 C ATOM 254 CG ASP A 408 -7.515 -7.238 1.121 1.00 0.00 C ATOM 255 OD1 ASP A 408 -6.674 -7.893 0.470 1.00 0.00 O ATOM 256 OD2 ASP A 408 -8.250 -7.745 1.996 1.00 0.00 O ATOM 0 H ASP A 408 -7.877 -3.467 1.738 1.00 0.00 H new ATOM 0 HA ASP A 408 -5.966 -5.508 2.145 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.559 -5.379 1.307 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.762 -5.602 -0.238 1.00 0.00 H new ATOM 261 N THR A 409 -5.835 -4.003 -0.806 1.00 0.00 N ATOM 262 CA THR A 409 -4.960 -3.737 -1.941 1.00 0.00 C ATOM 263 C THR A 409 -3.674 -3.063 -1.480 1.00 0.00 C ATOM 264 O THR A 409 -2.594 -3.332 -2.008 1.00 0.00 O ATOM 265 CB THR A 409 -5.673 -2.860 -2.971 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.981 -3.342 -3.221 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.949 -2.787 -4.299 1.00 0.00 C ATOM 0 H THR A 409 -6.754 -3.564 -0.869 1.00 0.00 H new ATOM 0 HA THR A 409 -4.706 -4.689 -2.407 1.00 0.00 H new ATOM 0 HB THR A 409 -5.697 -1.862 -2.533 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.421 -2.767 -3.881 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.508 -2.149 -4.984 1.00 0.00 H new ATOM 0 HG22 THR A 409 -3.953 -2.371 -4.148 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.864 -3.788 -4.723 1.00 0.00 H new ATOM 275 N LEU A 410 -3.796 -2.191 -0.486 1.00 0.00 N ATOM 276 CA LEU A 410 -2.644 -1.484 0.056 1.00 0.00 C ATOM 277 C LEU A 410 -1.701 -2.461 0.749 1.00 0.00 C ATOM 278 O LEU A 410 -0.488 -2.420 0.543 1.00 0.00 O ATOM 279 CB LEU A 410 -3.096 -0.396 1.035 1.00 0.00 C ATOM 280 CG LEU A 410 -1.980 0.260 1.853 1.00 0.00 C ATOM 281 CD1 LEU A 410 -1.486 1.522 1.163 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.463 0.576 3.261 1.00 0.00 C ATOM 0 H LEU A 410 -4.683 -1.957 -0.039 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.110 -1.009 -0.767 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -3.615 0.380 0.473 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -3.821 -0.830 1.724 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.149 -0.442 1.925 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -0.693 1.975 1.758 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -1.100 1.269 0.176 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -2.311 2.227 1.060 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -1.656 1.042 3.827 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.311 1.259 3.210 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -2.768 -0.346 3.756 1.00 0.00 H new ATOM 294 N GLN A 411 -2.265 -3.347 1.566 1.00 0.00 N ATOM 295 CA GLN A 411 -1.469 -4.337 2.280 1.00 0.00 C ATOM 296 C GLN A 411 -0.724 -5.228 1.296 1.00 0.00 C ATOM 297 O GLN A 411 0.394 -5.669 1.564 1.00 0.00 O ATOM 298 CB GLN A 411 -2.361 -5.185 3.191 1.00 0.00 C ATOM 299 CG GLN A 411 -1.751 -5.458 4.556 1.00 0.00 C ATOM 300 CD GLN A 411 -0.390 -6.120 4.464 1.00 0.00 C ATOM 301 OE1 GLN A 411 -0.287 -7.325 4.234 1.00 0.00 O ATOM 302 NE2 GLN A 411 0.664 -5.333 4.645 1.00 0.00 N ATOM 0 H GLN A 411 -3.267 -3.398 1.749 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.740 -3.813 2.898 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.317 -4.678 3.324 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -2.570 -6.135 2.699 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -1.658 -4.520 5.103 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -2.423 -6.096 5.129 1.00 0.00 H new ATOM 0 HE21 GLN A 411 0.532 -4.339 4.833 1.00 0.00 H new ATOM 0 HE22 GLN A 411 1.606 -5.722 4.596 1.00 0.00 H new ATOM 311 N ILE A 412 -1.345 -5.476 0.149 1.00 0.00 N ATOM 312 CA ILE A 412 -0.732 -6.296 -0.884 1.00 0.00 C ATOM 313 C ILE A 412 0.382 -5.519 -1.572 1.00 0.00 C ATOM 314 O ILE A 412 1.413 -6.080 -1.943 1.00 0.00 O ATOM 315 CB ILE A 412 -1.766 -6.749 -1.934 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.915 -7.500 -1.259 1.00 0.00 C ATOM 317 CG2 ILE A 412 -1.107 -7.624 -2.991 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.209 -7.456 -2.043 1.00 0.00 C ATOM 0 H ILE A 412 -2.271 -5.121 -0.087 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.322 -7.184 -0.403 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.170 -5.864 -2.425 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.623 -8.540 -1.114 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.084 -7.075 -0.270 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.853 -7.934 -3.723 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.320 -7.060 -3.491 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.676 -8.506 -2.517 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -4.979 -8.009 -1.505 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.525 -6.420 -2.166 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -4.056 -7.908 -3.023 1.00 0.00 H new ATOM 330 N HIS A 413 0.166 -4.216 -1.725 1.00 0.00 N ATOM 331 CA HIS A 413 1.148 -3.345 -2.355 1.00 0.00 C ATOM 332 C HIS A 413 2.397 -3.228 -1.486 1.00 0.00 C ATOM 333 O HIS A 413 3.518 -3.363 -1.974 1.00 0.00 O ATOM 334 CB HIS A 413 0.543 -1.958 -2.601 1.00 0.00 C ATOM 335 CG HIS A 413 1.545 -0.926 -3.024 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.752 -0.546 -4.331 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.409 -0.190 -2.280 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.714 0.387 -4.341 1.00 0.00 C ATOM 339 NE2 HIS A 413 3.146 0.638 -3.120 1.00 0.00 N ATOM 0 H HIS A 413 -0.683 -3.741 -1.420 1.00 0.00 H new ATOM 0 HA HIS A 413 1.433 -3.781 -3.312 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.227 -2.039 -3.368 1.00 0.00 H new ATOM 0 HB3 HIS A 413 0.050 -1.620 -1.689 1.00 0.00 H new ATOM 0 HD1 HIS A 413 1.260 -0.910 -5.147 1.00 0.00 H new ATOM 0 HD2 HIS A 413 2.509 -0.239 -1.206 1.00 0.00 H new ATOM 0 HE1 HIS A 413 3.087 0.870 -5.232 1.00 0.00 H new ATOM 347 N VAL A 414 2.195 -2.976 -0.194 1.00 0.00 N ATOM 348 CA VAL A 414 3.313 -2.841 0.737 1.00 0.00 C ATOM 349 C VAL A 414 3.997 -4.181 0.976 1.00 0.00 C ATOM 350 O VAL A 414 5.214 -4.247 1.139 1.00 0.00 O ATOM 351 CB VAL A 414 2.875 -2.255 2.095 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.843 -0.736 2.035 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.523 -2.810 2.522 1.00 0.00 C ATOM 0 H VAL A 414 1.274 -2.862 0.230 1.00 0.00 H new ATOM 0 HA VAL A 414 4.014 -2.149 0.270 1.00 0.00 H new ATOM 0 HB VAL A 414 3.608 -2.553 2.845 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.532 -0.340 3.002 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.837 -0.360 1.792 1.00 0.00 H new ATOM 0 HG13 VAL A 414 2.137 -0.417 1.268 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.240 -2.379 3.482 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.772 -2.554 1.774 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.588 -3.894 2.615 1.00 0.00 H new ATOM 363 N MET A 415 3.206 -5.247 0.996 1.00 0.00 N ATOM 364 CA MET A 415 3.737 -6.589 1.216 1.00 0.00 C ATOM 365 C MET A 415 4.865 -6.907 0.236 1.00 0.00 C ATOM 366 O MET A 415 5.735 -7.728 0.522 1.00 0.00 O ATOM 367 CB MET A 415 2.620 -7.627 1.081 1.00 0.00 C ATOM 368 CG MET A 415 2.126 -8.166 2.414 1.00 0.00 C ATOM 369 SD MET A 415 0.857 -9.432 2.223 1.00 0.00 S ATOM 370 CE MET A 415 1.644 -10.525 1.041 1.00 0.00 C ATOM 0 H MET A 415 2.195 -5.210 0.863 1.00 0.00 H new ATOM 0 HA MET A 415 4.144 -6.627 2.226 1.00 0.00 H new ATOM 0 HB2 MET A 415 1.782 -7.179 0.547 1.00 0.00 H new ATOM 0 HB3 MET A 415 2.979 -8.458 0.473 1.00 0.00 H new ATOM 0 HG2 MET A 415 2.968 -8.581 2.968 1.00 0.00 H new ATOM 0 HG3 MET A 415 1.727 -7.344 3.009 1.00 0.00 H new ATOM 0 HE1 MET A 415 1.209 -11.521 1.121 1.00 0.00 H new ATOM 0 HE2 MET A 415 1.490 -10.141 0.032 1.00 0.00 H new ATOM 0 HE3 MET A 415 2.712 -10.578 1.250 1.00 0.00 H new ATOM 380 N GLU A 416 4.844 -6.251 -0.923 1.00 0.00 N ATOM 381 CA GLU A 416 5.867 -6.471 -1.942 1.00 0.00 C ATOM 382 C GLU A 416 6.623 -5.182 -2.265 1.00 0.00 C ATOM 383 O GLU A 416 7.424 -5.142 -3.200 1.00 0.00 O ATOM 384 CB GLU A 416 5.230 -7.027 -3.215 1.00 0.00 C ATOM 385 CG GLU A 416 6.109 -8.025 -3.950 1.00 0.00 C ATOM 386 CD GLU A 416 5.335 -9.229 -4.449 1.00 0.00 C ATOM 387 OE1 GLU A 416 4.717 -9.925 -3.614 1.00 0.00 O ATOM 388 OE2 GLU A 416 5.345 -9.477 -5.674 1.00 0.00 O ATOM 0 H GLU A 416 4.133 -5.566 -1.179 1.00 0.00 H new ATOM 0 HA GLU A 416 6.581 -7.193 -1.545 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.286 -7.507 -2.959 1.00 0.00 H new ATOM 0 HB3 GLU A 416 4.995 -6.200 -3.885 1.00 0.00 H new ATOM 0 HG2 GLU A 416 6.586 -7.529 -4.795 1.00 0.00 H new ATOM 0 HG3 GLU A 416 6.905 -8.360 -3.286 1.00 0.00 H new ATOM 395 N CYS A 417 6.367 -4.129 -1.493 1.00 0.00 N ATOM 396 CA CYS A 417 7.027 -2.846 -1.708 1.00 0.00 C ATOM 397 C CYS A 417 8.076 -2.585 -0.634 1.00 0.00 C ATOM 398 O CYS A 417 9.195 -2.166 -0.933 1.00 0.00 O ATOM 399 CB CYS A 417 5.994 -1.716 -1.718 1.00 0.00 C ATOM 400 SG CYS A 417 6.641 -0.124 -2.282 1.00 0.00 S ATOM 0 H CYS A 417 5.708 -4.140 -0.714 1.00 0.00 H new ATOM 0 HA CYS A 417 7.529 -2.880 -2.675 1.00 0.00 H new ATOM 0 HB2 CYS A 417 5.162 -2.005 -2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.593 -1.596 -0.711 1.00 0.00 H new ATOM 405 N ILE A 418 7.706 -2.830 0.615 1.00 0.00 N ATOM 406 CA ILE A 418 8.604 -2.623 1.736 1.00 0.00 C ATOM 407 C ILE A 418 9.584 -3.784 1.884 1.00 0.00 C ATOM 408 O ILE A 418 9.188 -4.949 1.879 1.00 0.00 O ATOM 409 CB ILE A 418 7.809 -2.441 3.045 1.00 0.00 C ATOM 410 CG1 ILE A 418 7.266 -3.784 3.550 1.00 0.00 C ATOM 411 CG2 ILE A 418 6.672 -1.449 2.840 1.00 0.00 C ATOM 412 CD1 ILE A 418 6.384 -3.660 4.775 1.00 0.00 C ATOM 0 H ILE A 418 6.782 -3.175 0.876 1.00 0.00 H new ATOM 0 HA ILE A 418 9.173 -1.715 1.536 1.00 0.00 H new ATOM 0 HB ILE A 418 8.486 -2.045 3.802 1.00 0.00 H new ATOM 0 HG12 ILE A 418 6.698 -4.260 2.751 1.00 0.00 H new ATOM 0 HG13 ILE A 418 8.104 -4.441 3.781 1.00 0.00 H new ATOM 0 HG21 ILE A 418 6.120 -1.331 3.772 1.00 0.00 H new ATOM 0 HG22 ILE A 418 7.080 -0.485 2.535 1.00 0.00 H new ATOM 0 HG23 ILE A 418 6.001 -1.820 2.065 1.00 0.00 H new ATOM 0 HD11 ILE A 418 6.037 -4.649 5.075 1.00 0.00 H new ATOM 0 HD12 ILE A 418 6.954 -3.213 5.590 1.00 0.00 H new ATOM 0 HD13 ILE A 418 5.526 -3.029 4.543 1.00 0.00 H new ATOM 424 N GLU A 419 10.865 -3.457 2.018 1.00 0.00 N ATOM 425 CA GLU A 419 11.901 -4.473 2.167 1.00 0.00 C ATOM 426 C GLU A 419 11.935 -5.399 0.955 1.00 0.00 C ATOM 427 O GLU A 419 11.458 -4.981 -0.121 1.00 0.00 O ATOM 428 CB GLU A 419 11.666 -5.289 3.440 1.00 0.00 C ATOM 429 CG GLU A 419 11.550 -4.439 4.694 1.00 0.00 C ATOM 430 CD GLU A 419 12.847 -4.372 5.475 1.00 0.00 C ATOM 431 OE1 GLU A 419 13.643 -5.331 5.387 1.00 0.00 O ATOM 432 OE2 GLU A 419 13.069 -3.361 6.173 1.00 0.00 O ATOM 433 OXT GLU A 419 12.437 -6.534 1.093 1.00 0.00 O ATOM 0 H GLU A 419 11.211 -2.497 2.027 1.00 0.00 H new ATOM 0 HA GLU A 419 12.863 -3.966 2.241 1.00 0.00 H new ATOM 0 HB2 GLU A 419 10.755 -5.875 3.323 1.00 0.00 H new ATOM 0 HB3 GLU A 419 12.486 -5.996 3.565 1.00 0.00 H new ATOM 0 HG2 GLU A 419 11.244 -3.430 4.417 1.00 0.00 H new ATOM 0 HG3 GLU A 419 10.766 -4.846 5.333 1.00 0.00 H new TER 440 GLU A 419 HETATM 441 ZN ZN A1420 4.775 1.269 -2.065 1.00 0.00 ZN