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 23:sc= 0.191 USER MOD Single : A 396 CYS SG : rot 180:sc= 0 USER MOD Single : A 399 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 401 GLN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 402 TYR OH : rot 180:sc= 0 USER MOD Single : A 403 GLN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 407 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 409 THR OG1 : rot 180:sc= 0 USER MOD Single : A 411 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 415 MET CE :methyl -179:sc= -0.351 (180deg=-0.363) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 391 -11.345 13.745 7.524 1.00 0.00 N ATOM 2 CA SER A 391 -10.951 12.313 7.603 1.00 0.00 C ATOM 3 C SER A 391 -9.575 12.084 6.984 1.00 0.00 C ATOM 4 O SER A 391 -9.461 11.803 5.791 1.00 0.00 O ATOM 5 CB SER A 391 -12.004 11.477 6.874 1.00 0.00 C ATOM 6 OG SER A 391 -13.307 11.768 7.350 1.00 0.00 O ATOM 0 HA SER A 391 -10.893 12.015 8.650 1.00 0.00 H new ATOM 0 HB2 SER A 391 -11.952 11.675 5.803 1.00 0.00 H new ATOM 0 HB3 SER A 391 -11.791 10.417 7.013 1.00 0.00 H new ATOM 0 HG SER A 391 -13.316 12.661 7.755 1.00 0.00 H new ATOM 14 N PRO A 392 -8.506 12.202 7.790 1.00 0.00 N ATOM 15 CA PRO A 392 -7.133 12.005 7.315 1.00 0.00 C ATOM 16 C PRO A 392 -6.963 10.687 6.561 1.00 0.00 C ATOM 17 O PRO A 392 -7.150 9.612 7.132 1.00 0.00 O ATOM 18 CB PRO A 392 -6.310 11.992 8.605 1.00 0.00 C ATOM 19 CG PRO A 392 -7.112 12.790 9.573 1.00 0.00 C ATOM 20 CD PRO A 392 -8.552 12.534 9.227 1.00 0.00 C ATOM 0 HA PRO A 392 -6.831 12.778 6.608 1.00 0.00 H new ATOM 0 HB2 PRO A 392 -6.153 10.975 8.964 1.00 0.00 H new ATOM 0 HB3 PRO A 392 -5.324 12.431 8.450 1.00 0.00 H new ATOM 0 HG2 PRO A 392 -6.898 12.490 10.599 1.00 0.00 H new ATOM 0 HG3 PRO A 392 -6.875 13.851 9.495 1.00 0.00 H new ATOM 0 HD2 PRO A 392 -8.967 11.715 9.815 1.00 0.00 H new ATOM 0 HD3 PRO A 392 -9.173 13.410 9.417 1.00 0.00 H new ATOM 28 N PRO A 393 -6.605 10.748 5.265 1.00 0.00 N ATOM 29 CA PRO A 393 -6.413 9.548 4.443 1.00 0.00 C ATOM 30 C PRO A 393 -5.486 8.533 5.106 1.00 0.00 C ATOM 31 O PRO A 393 -4.329 8.834 5.400 1.00 0.00 O ATOM 32 CB PRO A 393 -5.781 10.091 3.161 1.00 0.00 C ATOM 33 CG PRO A 393 -6.248 11.503 3.078 1.00 0.00 C ATOM 34 CD PRO A 393 -6.359 11.986 4.499 1.00 0.00 C ATOM 0 HA PRO A 393 -7.349 9.014 4.279 1.00 0.00 H new ATOM 0 HB2 PRO A 393 -4.693 10.035 3.201 1.00 0.00 H new ATOM 0 HB3 PRO A 393 -6.097 9.517 2.290 1.00 0.00 H new ATOM 0 HG2 PRO A 393 -5.545 12.114 2.512 1.00 0.00 H new ATOM 0 HG3 PRO A 393 -7.209 11.567 2.568 1.00 0.00 H new ATOM 0 HD2 PRO A 393 -5.447 12.486 4.826 1.00 0.00 H new ATOM 0 HD3 PRO A 393 -7.174 12.700 4.618 1.00 0.00 H new ATOM 42 N ASP A 394 -6.003 7.331 5.337 1.00 0.00 N ATOM 43 CA ASP A 394 -5.222 6.271 5.965 1.00 0.00 C ATOM 44 C ASP A 394 -4.814 5.203 4.950 1.00 0.00 C ATOM 45 O ASP A 394 -4.156 4.224 5.302 1.00 0.00 O ATOM 46 CB ASP A 394 -6.017 5.630 7.103 1.00 0.00 C ATOM 47 CG ASP A 394 -5.764 6.305 8.436 1.00 0.00 C ATOM 48 OD1 ASP A 394 -4.582 6.482 8.797 1.00 0.00 O ATOM 49 OD2 ASP A 394 -6.748 6.657 9.120 1.00 0.00 O ATOM 0 H ASP A 394 -6.959 7.066 5.099 1.00 0.00 H new ATOM 0 HA ASP A 394 -4.315 6.721 6.368 1.00 0.00 H new ATOM 0 HB2 ASP A 394 -7.081 5.677 6.871 1.00 0.00 H new ATOM 0 HB3 ASP A 394 -5.754 4.575 7.177 1.00 0.00 H new ATOM 54 N PHE A 395 -5.205 5.393 3.691 1.00 0.00 N ATOM 55 CA PHE A 395 -4.874 4.441 2.638 1.00 0.00 C ATOM 56 C PHE A 395 -3.613 4.872 1.895 1.00 0.00 C ATOM 57 O PHE A 395 -3.561 4.836 0.665 1.00 0.00 O ATOM 58 CB PHE A 395 -6.039 4.309 1.655 1.00 0.00 C ATOM 59 CG PHE A 395 -7.349 3.983 2.314 1.00 0.00 C ATOM 60 CD1 PHE A 395 -8.125 4.983 2.877 1.00 0.00 C ATOM 61 CD2 PHE A 395 -7.803 2.675 2.370 1.00 0.00 C ATOM 62 CE1 PHE A 395 -9.330 4.685 3.483 1.00 0.00 C ATOM 63 CE2 PHE A 395 -9.007 2.370 2.976 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.772 3.378 3.533 1.00 0.00 C ATOM 0 H PHE A 395 -5.750 6.196 3.378 1.00 0.00 H new ATOM 0 HA PHE A 395 -4.689 3.472 3.102 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.143 5.242 1.101 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -5.804 3.531 0.929 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -7.784 6.007 2.842 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.209 1.885 1.935 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -9.926 5.474 3.917 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -9.350 1.346 3.014 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.714 3.143 4.006 1.00 0.00 H new ATOM 74 N CYS A 396 -2.598 5.282 2.649 1.00 0.00 N ATOM 75 CA CYS A 396 -1.338 5.722 2.061 1.00 0.00 C ATOM 76 C CYS A 396 -0.202 4.772 2.425 1.00 0.00 C ATOM 77 O CYS A 396 -0.047 4.386 3.583 1.00 0.00 O ATOM 78 CB CYS A 396 -1.001 7.140 2.527 1.00 0.00 C ATOM 79 SG CYS A 396 -2.106 8.413 1.872 1.00 0.00 S ATOM 0 H CYS A 396 -2.623 5.319 3.668 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.454 5.720 0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -1.034 7.171 3.616 1.00 0.00 H new ATOM 0 HB3 CYS A 396 0.022 7.375 2.232 1.00 0.00 H new ATOM 0 HG CYS A 396 -1.743 9.577 2.323 1.00 0.00 H new ATOM 85 N CYS A 397 0.594 4.403 1.426 1.00 0.00 N ATOM 86 CA CYS A 397 1.720 3.502 1.635 1.00 0.00 C ATOM 87 C CYS A 397 2.902 4.255 2.252 1.00 0.00 C ATOM 88 O CYS A 397 3.285 5.319 1.764 1.00 0.00 O ATOM 89 CB CYS A 397 2.131 2.864 0.305 1.00 0.00 C ATOM 90 SG CYS A 397 3.490 1.680 0.429 1.00 0.00 S ATOM 0 H CYS A 397 0.479 4.715 0.462 1.00 0.00 H new ATOM 0 HA CYS A 397 1.416 2.715 2.326 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.265 2.360 -0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.417 3.654 -0.389 1.00 0.00 H new ATOM 95 N PRO A 398 3.495 3.727 3.344 1.00 0.00 N ATOM 96 CA PRO A 398 4.624 4.370 4.022 1.00 0.00 C ATOM 97 C PRO A 398 5.957 4.164 3.300 1.00 0.00 C ATOM 98 O PRO A 398 7.012 4.520 3.823 1.00 0.00 O ATOM 99 CB PRO A 398 4.663 3.692 5.403 1.00 0.00 C ATOM 100 CG PRO A 398 3.498 2.753 5.442 1.00 0.00 C ATOM 101 CD PRO A 398 3.117 2.479 4.016 1.00 0.00 C ATOM 0 HA PRO A 398 4.489 5.451 4.062 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.601 3.155 5.546 1.00 0.00 H new ATOM 0 HB3 PRO A 398 4.594 4.431 6.201 1.00 0.00 H new ATOM 0 HG2 PRO A 398 3.763 1.829 5.956 1.00 0.00 H new ATOM 0 HG3 PRO A 398 2.664 3.194 5.988 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.652 1.621 3.610 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.052 2.268 3.913 1.00 0.00 H new ATOM 109 N LYS A 399 5.909 3.586 2.104 1.00 0.00 N ATOM 110 CA LYS A 399 7.120 3.337 1.331 1.00 0.00 C ATOM 111 C LYS A 399 7.217 4.286 0.139 1.00 0.00 C ATOM 112 O LYS A 399 8.300 4.764 -0.197 1.00 0.00 O ATOM 113 CB LYS A 399 7.150 1.885 0.849 1.00 0.00 C ATOM 114 CG LYS A 399 8.123 1.008 1.620 1.00 0.00 C ATOM 115 CD LYS A 399 9.560 1.468 1.431 1.00 0.00 C ATOM 116 CE LYS A 399 10.213 0.783 0.241 1.00 0.00 C ATOM 117 NZ LYS A 399 10.313 1.689 -0.936 1.00 0.00 N ATOM 0 H LYS A 399 5.047 3.282 1.650 1.00 0.00 H new ATOM 0 HA LYS A 399 7.977 3.517 1.980 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.149 1.463 0.932 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.417 1.867 -0.208 1.00 0.00 H new ATOM 0 HG2 LYS A 399 7.870 1.028 2.680 1.00 0.00 H new ATOM 0 HG3 LYS A 399 8.024 -0.025 1.288 1.00 0.00 H new ATOM 0 HD2 LYS A 399 9.581 2.548 1.287 1.00 0.00 H new ATOM 0 HD3 LYS A 399 10.133 1.256 2.334 1.00 0.00 H new ATOM 0 HE2 LYS A 399 11.209 0.441 0.521 1.00 0.00 H new ATOM 0 HE3 LYS A 399 9.636 -0.102 -0.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 10.764 1.184 -1.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 9.361 1.996 -1.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 10.885 2.521 -0.686 1.00 0.00 H new ATOM 131 N CYS A 400 6.083 4.547 -0.502 1.00 0.00 N ATOM 132 CA CYS A 400 6.050 5.434 -1.660 1.00 0.00 C ATOM 133 C CYS A 400 4.825 6.348 -1.637 1.00 0.00 C ATOM 134 O CYS A 400 4.502 6.986 -2.639 1.00 0.00 O ATOM 135 CB CYS A 400 6.056 4.612 -2.950 1.00 0.00 C ATOM 136 SG CYS A 400 4.893 3.226 -2.944 1.00 0.00 S ATOM 0 H CYS A 400 5.177 4.159 -0.241 1.00 0.00 H new ATOM 0 HA CYS A 400 6.940 6.062 -1.620 1.00 0.00 H new ATOM 0 HB2 CYS A 400 5.820 5.268 -3.788 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.062 4.228 -3.120 1.00 0.00 H new ATOM 141 N GLN A 401 4.145 6.409 -0.495 1.00 0.00 N ATOM 142 CA GLN A 401 2.959 7.247 -0.360 1.00 0.00 C ATOM 143 C GLN A 401 1.882 6.843 -1.366 1.00 0.00 C ATOM 144 O GLN A 401 0.975 7.620 -1.663 1.00 0.00 O ATOM 145 CB GLN A 401 3.326 8.720 -0.554 1.00 0.00 C ATOM 146 CG GLN A 401 4.477 9.181 0.324 1.00 0.00 C ATOM 147 CD GLN A 401 4.005 9.865 1.592 1.00 0.00 C ATOM 148 OE1 GLN A 401 3.369 10.919 1.543 1.00 0.00 O ATOM 149 NE2 GLN A 401 4.315 9.268 2.737 1.00 0.00 N ATOM 0 H GLN A 401 4.394 5.890 0.347 1.00 0.00 H new ATOM 0 HA GLN A 401 2.560 7.106 0.645 1.00 0.00 H new ATOM 0 HB2 GLN A 401 3.588 8.886 -1.599 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.451 9.335 -0.344 1.00 0.00 H new ATOM 0 HG2 GLN A 401 5.095 8.322 0.587 1.00 0.00 H new ATOM 0 HG3 GLN A 401 5.108 9.867 -0.241 1.00 0.00 H new ATOM 0 HE21 GLN A 401 4.843 8.396 2.731 1.00 0.00 H new ATOM 0 HE22 GLN A 401 4.025 9.682 3.623 1.00 0.00 H new ATOM 158 N TYR A 402 1.987 5.623 -1.885 1.00 0.00 N ATOM 159 CA TYR A 402 1.023 5.114 -2.854 1.00 0.00 C ATOM 160 C TYR A 402 -0.390 5.127 -2.273 1.00 0.00 C ATOM 161 O TYR A 402 -0.599 4.762 -1.116 1.00 0.00 O ATOM 162 CB TYR A 402 1.410 3.693 -3.280 1.00 0.00 C ATOM 163 CG TYR A 402 0.317 2.950 -4.019 1.00 0.00 C ATOM 164 CD1 TYR A 402 -0.100 3.359 -5.279 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.296 1.840 -3.452 1.00 0.00 C ATOM 166 CE1 TYR A 402 -1.098 2.682 -5.954 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.294 1.158 -4.120 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.691 1.582 -5.370 1.00 0.00 C ATOM 169 OH TYR A 402 -2.686 0.905 -6.039 1.00 0.00 O ATOM 0 H TYR A 402 2.732 4.968 -1.650 1.00 0.00 H new ATOM 0 HA TYR A 402 1.036 5.764 -3.729 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.294 3.744 -3.916 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.687 3.122 -2.394 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.363 4.220 -5.739 1.00 0.00 H new ATOM 0 HD2 TYR A 402 0.013 1.505 -2.473 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -1.412 3.012 -6.933 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -1.761 0.297 -3.665 1.00 0.00 H new ATOM 0 HH TYR A 402 -2.997 0.155 -5.491 1.00 0.00 H new ATOM 179 N GLN A 403 -1.354 5.545 -3.086 1.00 0.00 N ATOM 180 CA GLN A 403 -2.746 5.601 -2.656 1.00 0.00 C ATOM 181 C GLN A 403 -3.478 4.316 -3.031 1.00 0.00 C ATOM 182 O GLN A 403 -3.616 3.991 -4.210 1.00 0.00 O ATOM 183 CB GLN A 403 -3.448 6.806 -3.284 1.00 0.00 C ATOM 184 CG GLN A 403 -3.345 8.072 -2.449 1.00 0.00 C ATOM 185 CD GLN A 403 -4.697 8.576 -1.982 1.00 0.00 C ATOM 186 OE1 GLN A 403 -5.483 7.830 -1.397 1.00 0.00 O ATOM 187 NE2 GLN A 403 -4.975 9.850 -2.239 1.00 0.00 N ATOM 0 H GLN A 403 -1.197 5.850 -4.047 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.764 5.707 -1.571 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -3.019 6.994 -4.268 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -4.500 6.565 -3.436 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -2.714 7.880 -1.581 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -2.854 8.850 -3.034 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -4.294 10.432 -2.726 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -5.869 10.245 -1.949 1.00 0.00 H new ATOM 196 N ALA A 404 -3.941 3.589 -2.020 1.00 0.00 N ATOM 197 CA ALA A 404 -4.656 2.338 -2.243 1.00 0.00 C ATOM 198 C ALA A 404 -6.165 2.558 -2.273 1.00 0.00 C ATOM 199 O ALA A 404 -6.694 3.398 -1.545 1.00 0.00 O ATOM 200 CB ALA A 404 -4.290 1.331 -1.168 1.00 0.00 C ATOM 0 H ALA A 404 -3.834 3.844 -1.038 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.358 1.946 -3.216 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -4.829 0.400 -1.343 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.217 1.140 -1.198 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.561 1.728 -0.190 1.00 0.00 H new ATOM 206 N PRO A 405 -6.886 1.797 -3.118 1.00 0.00 N ATOM 207 CA PRO A 405 -8.341 1.911 -3.235 1.00 0.00 C ATOM 208 C PRO A 405 -9.072 1.266 -2.060 1.00 0.00 C ATOM 209 O PRO A 405 -10.247 1.543 -1.821 1.00 0.00 O ATOM 210 CB PRO A 405 -8.645 1.160 -4.531 1.00 0.00 C ATOM 211 CG PRO A 405 -7.564 0.141 -4.633 1.00 0.00 C ATOM 212 CD PRO A 405 -6.337 0.766 -4.021 1.00 0.00 C ATOM 0 HA PRO A 405 -8.672 2.950 -3.237 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -9.629 0.693 -4.498 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -8.640 1.832 -5.390 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -7.839 -0.773 -4.106 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -7.384 -0.133 -5.673 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -5.742 0.032 -3.477 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -5.688 1.202 -4.780 1.00 0.00 H new ATOM 220 N ASP A 406 -8.368 0.405 -1.331 1.00 0.00 N ATOM 221 CA ASP A 406 -8.949 -0.278 -0.182 1.00 0.00 C ATOM 222 C ASP A 406 -7.882 -0.553 0.872 1.00 0.00 C ATOM 223 O ASP A 406 -6.786 0.006 0.818 1.00 0.00 O ATOM 224 CB ASP A 406 -9.606 -1.589 -0.621 1.00 0.00 C ATOM 225 CG ASP A 406 -10.937 -1.825 0.065 1.00 0.00 C ATOM 226 OD1 ASP A 406 -10.979 -1.777 1.311 1.00 0.00 O ATOM 227 OD2 ASP A 406 -11.938 -2.060 -0.646 1.00 0.00 O ATOM 0 H ASP A 406 -7.394 0.164 -1.516 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.710 0.368 0.255 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -9.754 -1.574 -1.701 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -8.935 -2.420 -0.402 1.00 0.00 H new ATOM 232 N MET A 407 -8.204 -1.416 1.828 1.00 0.00 N ATOM 233 CA MET A 407 -7.265 -1.757 2.889 1.00 0.00 C ATOM 234 C MET A 407 -6.497 -3.030 2.551 1.00 0.00 C ATOM 235 O MET A 407 -5.297 -3.129 2.809 1.00 0.00 O ATOM 236 CB MET A 407 -8.004 -1.928 4.218 1.00 0.00 C ATOM 237 CG MET A 407 -8.410 -0.613 4.862 1.00 0.00 C ATOM 238 SD MET A 407 -8.875 -0.803 6.594 1.00 0.00 S ATOM 239 CE MET A 407 -7.344 -0.352 7.407 1.00 0.00 C ATOM 0 H MET A 407 -9.105 -1.891 1.890 1.00 0.00 H new ATOM 0 HA MET A 407 -6.550 -0.940 2.982 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.896 -2.533 4.053 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.368 -2.480 4.909 1.00 0.00 H new ATOM 0 HG2 MET A 407 -7.584 0.094 4.787 1.00 0.00 H new ATOM 0 HG3 MET A 407 -9.247 -0.185 4.310 1.00 0.00 H new ATOM 0 HE1 MET A 407 -7.472 -0.420 8.487 1.00 0.00 H new ATOM 0 HE2 MET A 407 -6.551 -1.030 7.092 1.00 0.00 H new ATOM 0 HE3 MET A 407 -7.076 0.670 7.137 1.00 0.00 H new ATOM 249 N ASP A 408 -7.194 -4.002 1.974 1.00 0.00 N ATOM 250 CA ASP A 408 -6.573 -5.269 1.604 1.00 0.00 C ATOM 251 C ASP A 408 -5.510 -5.058 0.530 1.00 0.00 C ATOM 252 O ASP A 408 -4.351 -5.430 0.710 1.00 0.00 O ATOM 253 CB ASP A 408 -7.632 -6.257 1.108 1.00 0.00 C ATOM 254 CG ASP A 408 -7.486 -7.625 1.744 1.00 0.00 C ATOM 255 OD1 ASP A 408 -6.397 -8.224 1.621 1.00 0.00 O ATOM 256 OD2 ASP A 408 -8.462 -8.098 2.365 1.00 0.00 O ATOM 0 H ASP A 408 -8.188 -3.938 1.752 1.00 0.00 H new ATOM 0 HA ASP A 408 -6.091 -5.683 2.490 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.624 -5.862 1.325 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.557 -6.353 0.025 1.00 0.00 H new ATOM 261 N THR A 409 -5.911 -4.453 -0.585 1.00 0.00 N ATOM 262 CA THR A 409 -4.989 -4.188 -1.683 1.00 0.00 C ATOM 263 C THR A 409 -3.793 -3.377 -1.196 1.00 0.00 C ATOM 264 O THR A 409 -2.665 -3.581 -1.645 1.00 0.00 O ATOM 265 CB THR A 409 -5.704 -3.440 -2.810 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.869 -4.137 -3.215 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.840 -3.239 -4.036 1.00 0.00 C ATOM 0 H THR A 409 -6.867 -4.138 -0.751 1.00 0.00 H new ATOM 0 HA THR A 409 -4.630 -5.143 -2.065 1.00 0.00 H new ATOM 0 HB THR A 409 -5.953 -2.463 -2.396 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.313 -3.642 -3.935 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.407 -2.703 -4.797 1.00 0.00 H new ATOM 0 HG22 THR A 409 -3.956 -2.661 -3.767 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.534 -4.209 -4.428 1.00 0.00 H new ATOM 275 N LEU A 410 -4.051 -2.459 -0.272 1.00 0.00 N ATOM 276 CA LEU A 410 -3.002 -1.616 0.285 1.00 0.00 C ATOM 277 C LEU A 410 -1.954 -2.458 1.004 1.00 0.00 C ATOM 278 O LEU A 410 -0.753 -2.260 0.821 1.00 0.00 O ATOM 279 CB LEU A 410 -3.600 -0.594 1.254 1.00 0.00 C ATOM 280 CG LEU A 410 -2.588 0.337 1.928 1.00 0.00 C ATOM 281 CD1 LEU A 410 -1.645 0.943 0.898 1.00 0.00 C ATOM 282 CD2 LEU A 410 -3.308 1.428 2.704 1.00 0.00 C ATOM 0 H LEU A 410 -4.981 -2.280 0.108 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.520 -1.089 -0.538 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -4.325 0.014 0.713 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -4.148 -1.130 2.029 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.993 -0.250 2.628 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -0.934 1.601 1.398 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -1.104 0.147 0.387 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -2.220 1.516 0.171 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -2.575 2.082 3.177 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.928 2.011 2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -3.938 0.975 3.469 1.00 0.00 H new ATOM 294 N GLN A 411 -2.416 -3.397 1.824 1.00 0.00 N ATOM 295 CA GLN A 411 -1.515 -4.267 2.572 1.00 0.00 C ATOM 296 C GLN A 411 -0.699 -5.144 1.630 1.00 0.00 C ATOM 297 O GLN A 411 0.471 -5.424 1.887 1.00 0.00 O ATOM 298 CB GLN A 411 -2.306 -5.139 3.549 1.00 0.00 C ATOM 299 CG GLN A 411 -2.985 -4.350 4.656 1.00 0.00 C ATOM 300 CD GLN A 411 -2.713 -4.923 6.033 1.00 0.00 C ATOM 301 OE1 GLN A 411 -3.528 -5.665 6.583 1.00 0.00 O ATOM 302 NE2 GLN A 411 -1.561 -4.583 6.600 1.00 0.00 N ATOM 0 H GLN A 411 -3.407 -3.575 1.987 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.828 -3.637 3.137 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.062 -5.696 2.996 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -1.633 -5.871 3.996 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -2.642 -3.316 4.623 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -4.060 -4.335 4.479 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -0.914 -3.966 6.110 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -1.323 -4.939 7.526 1.00 0.00 H new ATOM 311 N ILE A 412 -1.320 -5.569 0.538 1.00 0.00 N ATOM 312 CA ILE A 412 -0.641 -6.407 -0.440 1.00 0.00 C ATOM 313 C ILE A 412 0.430 -5.610 -1.174 1.00 0.00 C ATOM 314 O ILE A 412 1.470 -6.150 -1.555 1.00 0.00 O ATOM 315 CB ILE A 412 -1.631 -6.997 -1.465 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.776 -7.714 -0.746 1.00 0.00 C ATOM 317 CG2 ILE A 412 -0.914 -7.950 -2.410 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.013 -7.882 -1.599 1.00 0.00 C ATOM 0 H ILE A 412 -2.289 -5.348 0.308 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.176 -7.229 0.105 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.049 -6.180 -2.053 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.432 -8.696 -0.421 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.037 -7.155 0.152 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.627 -8.357 -3.127 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.130 -7.412 -2.944 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.470 -8.764 -1.838 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -4.783 -8.398 -1.025 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.382 -6.902 -1.902 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -3.767 -8.467 -2.485 1.00 0.00 H new ATOM 330 N HIS A 413 0.173 -4.320 -1.362 1.00 0.00 N ATOM 331 CA HIS A 413 1.117 -3.445 -2.041 1.00 0.00 C ATOM 332 C HIS A 413 2.384 -3.269 -1.209 1.00 0.00 C ATOM 333 O HIS A 413 3.495 -3.393 -1.723 1.00 0.00 O ATOM 334 CB HIS A 413 0.472 -2.080 -2.316 1.00 0.00 C ATOM 335 CG HIS A 413 1.435 -1.042 -2.809 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.913 -0.988 -4.101 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.014 -0.004 -2.153 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.749 0.057 -4.185 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.844 0.687 -3.030 1.00 0.00 N ATOM 0 H HIS A 413 -0.682 -3.858 -1.053 1.00 0.00 H new ATOM 0 HA HIS A 413 1.389 -3.905 -2.991 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.321 -2.206 -3.053 1.00 0.00 H new ATOM 0 HB3 HIS A 413 0.002 -1.720 -1.401 1.00 0.00 H new ATOM 0 HD1 HIS A 413 1.673 -1.629 -4.858 1.00 0.00 H new ATOM 0 HD2 HIS A 413 1.855 0.246 -1.114 1.00 0.00 H new ATOM 0 HE1 HIS A 413 3.276 0.346 -5.082 1.00 0.00 H new ATOM 347 N VAL A 414 2.208 -2.980 0.078 1.00 0.00 N ATOM 348 CA VAL A 414 3.342 -2.785 0.978 1.00 0.00 C ATOM 349 C VAL A 414 4.107 -4.083 1.192 1.00 0.00 C ATOM 350 O VAL A 414 5.335 -4.087 1.269 1.00 0.00 O ATOM 351 CB VAL A 414 2.897 -2.240 2.347 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.578 -0.756 2.258 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.705 -3.020 2.882 1.00 0.00 C ATOM 0 H VAL A 414 1.295 -2.876 0.520 1.00 0.00 H new ATOM 0 HA VAL A 414 3.993 -2.053 0.499 1.00 0.00 H new ATOM 0 HB VAL A 414 3.723 -2.368 3.047 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.266 -0.392 3.237 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.465 -0.212 1.934 1.00 0.00 H new ATOM 0 HG13 VAL A 414 1.774 -0.599 1.539 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.410 -2.615 3.850 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.872 -2.935 2.184 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.978 -4.069 2.995 1.00 0.00 H new ATOM 363 N MET A 415 3.373 -5.183 1.294 1.00 0.00 N ATOM 364 CA MET A 415 3.981 -6.492 1.507 1.00 0.00 C ATOM 365 C MET A 415 5.050 -6.783 0.456 1.00 0.00 C ATOM 366 O MET A 415 5.985 -7.543 0.706 1.00 0.00 O ATOM 367 CB MET A 415 2.909 -7.584 1.478 1.00 0.00 C ATOM 368 CG MET A 415 2.585 -8.154 2.850 1.00 0.00 C ATOM 369 SD MET A 415 0.828 -8.495 3.067 1.00 0.00 S ATOM 370 CE MET A 415 0.526 -9.601 1.691 1.00 0.00 C ATOM 0 H MET A 415 2.355 -5.196 1.233 1.00 0.00 H new ATOM 0 HA MET A 415 4.460 -6.484 2.486 1.00 0.00 H new ATOM 0 HB2 MET A 415 1.999 -7.176 1.039 1.00 0.00 H new ATOM 0 HB3 MET A 415 3.243 -8.392 0.827 1.00 0.00 H new ATOM 0 HG2 MET A 415 3.150 -9.074 2.999 1.00 0.00 H new ATOM 0 HG3 MET A 415 2.912 -7.452 3.617 1.00 0.00 H new ATOM 0 HE1 MET A 415 -0.526 -9.888 1.679 1.00 0.00 H new ATOM 0 HE2 MET A 415 0.776 -9.097 0.757 1.00 0.00 H new ATOM 0 HE3 MET A 415 1.144 -10.493 1.798 1.00 0.00 H new ATOM 380 N GLU A 416 4.908 -6.177 -0.720 1.00 0.00 N ATOM 381 CA GLU A 416 5.868 -6.380 -1.801 1.00 0.00 C ATOM 382 C GLU A 416 6.526 -5.070 -2.228 1.00 0.00 C ATOM 383 O GLU A 416 7.485 -5.077 -3.000 1.00 0.00 O ATOM 384 CB GLU A 416 5.186 -7.038 -3.002 1.00 0.00 C ATOM 385 CG GLU A 416 6.159 -7.653 -3.994 1.00 0.00 C ATOM 386 CD GLU A 416 5.772 -7.387 -5.435 1.00 0.00 C ATOM 387 OE1 GLU A 416 6.081 -6.286 -5.939 1.00 0.00 O ATOM 388 OE2 GLU A 416 5.159 -8.278 -6.059 1.00 0.00 O ATOM 0 H GLU A 416 4.141 -5.544 -0.948 1.00 0.00 H new ATOM 0 HA GLU A 416 6.650 -7.039 -1.424 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.507 -7.812 -2.644 1.00 0.00 H new ATOM 0 HB3 GLU A 416 4.578 -6.294 -3.516 1.00 0.00 H new ATOM 0 HG2 GLU A 416 7.157 -7.256 -3.811 1.00 0.00 H new ATOM 0 HG3 GLU A 416 6.209 -8.729 -3.828 1.00 0.00 H new ATOM 395 N CYS A 417 6.024 -3.947 -1.720 1.00 0.00 N ATOM 396 CA CYS A 417 6.591 -2.646 -2.058 1.00 0.00 C ATOM 397 C CYS A 417 8.065 -2.581 -1.661 1.00 0.00 C ATOM 398 O CYS A 417 8.813 -1.734 -2.150 1.00 0.00 O ATOM 399 CB CYS A 417 5.817 -1.524 -1.362 1.00 0.00 C ATOM 400 SG CYS A 417 6.291 0.137 -1.895 1.00 0.00 S ATOM 0 H CYS A 417 5.232 -3.912 -1.078 1.00 0.00 H new ATOM 0 HA CYS A 417 6.511 -2.514 -3.137 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.752 -1.663 -1.546 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.968 -1.606 -0.286 1.00 0.00 H new ATOM 405 N ILE A 418 8.475 -3.485 -0.774 1.00 0.00 N ATOM 406 CA ILE A 418 9.858 -3.535 -0.314 1.00 0.00 C ATOM 407 C ILE A 418 10.619 -4.658 -1.011 1.00 0.00 C ATOM 408 O ILE A 418 10.204 -5.817 -0.976 1.00 0.00 O ATOM 409 CB ILE A 418 9.965 -3.731 1.222 1.00 0.00 C ATOM 410 CG1 ILE A 418 8.592 -3.984 1.861 1.00 0.00 C ATOM 411 CG2 ILE A 418 10.627 -2.522 1.859 1.00 0.00 C ATOM 412 CD1 ILE A 418 7.673 -2.778 1.846 1.00 0.00 C ATOM 0 H ILE A 418 7.868 -4.192 -0.360 1.00 0.00 H new ATOM 0 HA ILE A 418 10.301 -2.571 -0.567 1.00 0.00 H new ATOM 0 HB ILE A 418 10.579 -4.614 1.401 1.00 0.00 H new ATOM 0 HG12 ILE A 418 8.105 -4.806 1.337 1.00 0.00 H new ATOM 0 HG13 ILE A 418 8.736 -4.305 2.893 1.00 0.00 H new ATOM 0 HG21 ILE A 418 10.697 -2.671 2.937 1.00 0.00 H new ATOM 0 HG22 ILE A 418 11.627 -2.395 1.445 1.00 0.00 H new ATOM 0 HG23 ILE A 418 10.033 -1.631 1.653 1.00 0.00 H new ATOM 0 HD11 ILE A 418 6.724 -3.038 2.315 1.00 0.00 H new ATOM 0 HD12 ILE A 418 8.138 -1.960 2.396 1.00 0.00 H new ATOM 0 HD13 ILE A 418 7.496 -2.468 0.816 1.00 0.00 H new ATOM 424 N GLU A 419 11.734 -4.308 -1.641 1.00 0.00 N ATOM 425 CA GLU A 419 12.554 -5.286 -2.347 1.00 0.00 C ATOM 426 C GLU A 419 13.660 -5.822 -1.444 1.00 0.00 C ATOM 427 O GLU A 419 14.366 -5.001 -0.823 1.00 0.00 O ATOM 428 CB GLU A 419 13.162 -4.661 -3.603 1.00 0.00 C ATOM 429 CG GLU A 419 12.252 -4.727 -4.818 1.00 0.00 C ATOM 430 CD GLU A 419 12.403 -6.023 -5.590 1.00 0.00 C ATOM 431 OE1 GLU A 419 12.722 -7.054 -4.962 1.00 0.00 O ATOM 432 OE2 GLU A 419 12.203 -6.007 -6.823 1.00 0.00 O ATOM 433 OXT GLU A 419 13.811 -7.060 -1.365 1.00 0.00 O ATOM 0 H GLU A 419 12.092 -3.353 -1.678 1.00 0.00 H new ATOM 0 HA GLU A 419 11.913 -6.118 -2.638 1.00 0.00 H new ATOM 0 HB2 GLU A 419 13.405 -3.618 -3.398 1.00 0.00 H new ATOM 0 HB3 GLU A 419 14.099 -5.168 -3.834 1.00 0.00 H new ATOM 0 HG2 GLU A 419 11.216 -4.618 -4.498 1.00 0.00 H new ATOM 0 HG3 GLU A 419 12.472 -3.888 -5.478 1.00 0.00 H new TER 440 GLU A 419 HETATM 441 ZN ZN A1420 4.305 1.293 -1.739 1.00 0.00 ZN