USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 168 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 397 CYS SG : rot -137:sc= -3.59! USER MOD Set 1.2: A 400 CYS SG : rot -96:sc= 0.489 USER MOD Set 1.3: A 413 HIS : no HD1:sc= -1.23 K(o=-3.7,f=-9!) USER MOD Set 1.4: A 417 CYS SG : rot -24:sc= 0.664 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) USER MOD Single : A 402 TYR OH : rot 180:sc= 0 USER MOD Single : A 403 GLN : amide:sc= -0.0962 X(o=-0.096,f=0) USER MOD Single : A 407 MET CE :methyl 151:sc= 0 (180deg=-1.64) USER MOD Single : A 409 THR OG1 : rot 180:sc= 0 USER MOD Single : A 411 GLN : amide:sc= -0.0169 K(o=-0.017,f=-1.4) USER MOD Single : A 415 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 395 -5.054 4.008 3.880 1.00 0.00 N ATOM 55 CA PHE A 395 -4.795 3.658 2.489 1.00 0.00 C ATOM 56 C PHE A 395 -3.537 4.356 1.984 1.00 0.00 C ATOM 57 O PHE A 395 -3.430 4.684 0.802 1.00 0.00 O ATOM 58 CB PHE A 395 -5.989 4.036 1.611 1.00 0.00 C ATOM 59 CG PHE A 395 -7.315 3.631 2.190 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.929 4.408 3.158 1.00 0.00 C ATOM 61 CD2 PHE A 395 -7.945 2.472 1.766 1.00 0.00 C ATOM 62 CE1 PHE A 395 -9.148 4.039 3.692 1.00 0.00 C ATOM 63 CE2 PHE A 395 -9.165 2.097 2.297 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.767 2.882 3.260 1.00 0.00 C ATOM 0 HA PHE A 395 -4.643 2.580 2.433 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -5.986 5.114 1.453 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -5.872 3.570 0.633 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -7.449 5.313 3.499 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.478 1.855 1.013 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -9.617 4.654 4.446 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -9.646 1.191 1.959 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.721 2.592 3.675 1.00 0.00 H new ATOM 74 N CYS A 396 -2.590 4.587 2.888 1.00 0.00 N ATOM 75 CA CYS A 396 -1.341 5.251 2.532 1.00 0.00 C ATOM 76 C CYS A 396 -0.150 4.312 2.696 1.00 0.00 C ATOM 77 O CYS A 396 -0.015 3.636 3.717 1.00 0.00 O ATOM 78 CB CYS A 396 -1.141 6.499 3.394 1.00 0.00 C ATOM 79 SG CYS A 396 -0.364 7.881 2.524 1.00 0.00 S ATOM 0 H CYS A 396 -2.664 4.325 3.871 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.404 5.543 1.484 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -2.109 6.823 3.776 1.00 0.00 H new ATOM 0 HB3 CYS A 396 -0.529 6.237 4.257 1.00 0.00 H new ATOM 0 HG CYS A 396 -0.240 8.889 3.335 1.00 0.00 H new ATOM 85 N CYS A 397 0.713 4.280 1.685 1.00 0.00 N ATOM 86 CA CYS A 397 1.898 3.430 1.714 1.00 0.00 C ATOM 87 C CYS A 397 3.115 4.226 2.187 1.00 0.00 C ATOM 88 O CYS A 397 3.550 5.159 1.515 1.00 0.00 O ATOM 89 CB CYS A 397 2.161 2.847 0.323 1.00 0.00 C ATOM 90 SG CYS A 397 3.596 1.750 0.238 1.00 0.00 S ATOM 0 H CYS A 397 0.613 4.834 0.834 1.00 0.00 H new ATOM 0 HA CYS A 397 1.723 2.613 2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.278 2.297 -0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.302 3.667 -0.381 1.00 0.00 H new ATOM 0 HG CYS A 397 4.282 2.016 -0.834 1.00 0.00 H new ATOM 95 N PRO A 398 3.680 3.879 3.359 1.00 0.00 N ATOM 96 CA PRO A 398 4.845 4.582 3.913 1.00 0.00 C ATOM 97 C PRO A 398 6.109 4.412 3.067 1.00 0.00 C ATOM 98 O PRO A 398 7.120 5.066 3.320 1.00 0.00 O ATOM 99 CB PRO A 398 5.044 3.936 5.291 1.00 0.00 C ATOM 100 CG PRO A 398 3.776 3.207 5.576 1.00 0.00 C ATOM 101 CD PRO A 398 3.228 2.795 4.242 1.00 0.00 C ATOM 0 HA PRO A 398 4.672 5.658 3.947 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.895 3.255 5.286 1.00 0.00 H new ATOM 0 HB3 PRO A 398 5.243 4.690 6.053 1.00 0.00 H new ATOM 0 HG2 PRO A 398 3.959 2.338 6.208 1.00 0.00 H new ATOM 0 HG3 PRO A 398 3.070 3.845 6.108 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.616 1.827 3.926 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.141 2.713 4.258 1.00 0.00 H new ATOM 109 N LYS A 399 6.057 3.526 2.075 1.00 0.00 N ATOM 110 CA LYS A 399 7.214 3.278 1.219 1.00 0.00 C ATOM 111 C LYS A 399 7.280 4.261 0.050 1.00 0.00 C ATOM 112 O LYS A 399 8.349 4.788 -0.261 1.00 0.00 O ATOM 113 CB LYS A 399 7.188 1.839 0.695 1.00 0.00 C ATOM 114 CG LYS A 399 8.191 0.926 1.377 1.00 0.00 C ATOM 115 CD LYS A 399 9.622 1.353 1.086 1.00 0.00 C ATOM 116 CE LYS A 399 10.025 1.013 -0.339 1.00 0.00 C ATOM 117 NZ LYS A 399 11.233 1.769 -0.770 1.00 0.00 N ATOM 0 H LYS A 399 5.232 2.972 1.845 1.00 0.00 H new ATOM 0 HA LYS A 399 8.107 3.426 1.826 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.187 1.430 0.830 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.387 1.848 -0.377 1.00 0.00 H new ATOM 0 HG2 LYS A 399 8.019 0.935 2.453 1.00 0.00 H new ATOM 0 HG3 LYS A 399 8.040 -0.099 1.039 1.00 0.00 H new ATOM 0 HD2 LYS A 399 9.723 2.426 1.248 1.00 0.00 H new ATOM 0 HD3 LYS A 399 10.299 0.861 1.784 1.00 0.00 H new ATOM 0 HE2 LYS A 399 10.220 -0.057 -0.416 1.00 0.00 H new ATOM 0 HE3 LYS A 399 9.198 1.236 -1.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 11.475 1.509 -1.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 11.039 2.790 -0.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 12.030 1.537 -0.143 1.00 0.00 H new ATOM 131 N CYS A 400 6.146 4.501 -0.602 1.00 0.00 N ATOM 132 CA CYS A 400 6.107 5.416 -1.741 1.00 0.00 C ATOM 133 C CYS A 400 4.877 6.322 -1.703 1.00 0.00 C ATOM 134 O CYS A 400 4.554 6.982 -2.692 1.00 0.00 O ATOM 135 CB CYS A 400 6.123 4.626 -3.050 1.00 0.00 C ATOM 136 SG CYS A 400 4.821 3.379 -3.171 1.00 0.00 S ATOM 0 H CYS A 400 5.248 4.079 -0.365 1.00 0.00 H new ATOM 0 HA CYS A 400 6.992 6.050 -1.681 1.00 0.00 H new ATOM 0 HB2 CYS A 400 6.025 5.321 -3.883 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.091 4.137 -3.156 1.00 0.00 H new ATOM 0 HG CYS A 400 5.294 2.222 -2.815 1.00 0.00 H new ATOM 141 N GLN A 401 4.193 6.355 -0.564 1.00 0.00 N ATOM 142 CA GLN A 401 3.001 7.184 -0.408 1.00 0.00 C ATOM 143 C GLN A 401 1.883 6.731 -1.346 1.00 0.00 C ATOM 144 O GLN A 401 0.920 7.464 -1.573 1.00 0.00 O ATOM 145 CB GLN A 401 3.338 8.653 -0.671 1.00 0.00 C ATOM 146 CG GLN A 401 4.456 9.189 0.209 1.00 0.00 C ATOM 147 CD GLN A 401 4.005 9.440 1.634 1.00 0.00 C ATOM 148 OE1 GLN A 401 3.408 10.473 1.936 1.00 0.00 O ATOM 149 NE2 GLN A 401 4.290 8.492 2.519 1.00 0.00 N ATOM 0 H GLN A 401 4.443 5.817 0.266 1.00 0.00 H new ATOM 0 HA GLN A 401 2.650 7.074 0.618 1.00 0.00 H new ATOM 0 HB2 GLN A 401 3.622 8.770 -1.717 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.443 9.256 -0.515 1.00 0.00 H new ATOM 0 HG2 GLN A 401 5.283 8.479 0.213 1.00 0.00 H new ATOM 0 HG3 GLN A 401 4.836 10.118 -0.217 1.00 0.00 H new ATOM 0 HE21 GLN A 401 4.787 7.652 2.224 1.00 0.00 H new ATOM 0 HE22 GLN A 401 4.012 8.604 3.494 1.00 0.00 H new ATOM 158 N TYR A 402 2.010 5.521 -1.884 1.00 0.00 N ATOM 159 CA TYR A 402 1.005 4.976 -2.790 1.00 0.00 C ATOM 160 C TYR A 402 -0.362 4.916 -2.111 1.00 0.00 C ATOM 161 O TYR A 402 -0.464 4.591 -0.927 1.00 0.00 O ATOM 162 CB TYR A 402 1.423 3.580 -3.262 1.00 0.00 C ATOM 163 CG TYR A 402 0.339 2.831 -4.009 1.00 0.00 C ATOM 164 CD1 TYR A 402 0.122 3.049 -5.363 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.464 1.904 -3.356 1.00 0.00 C ATOM 166 CE1 TYR A 402 -0.867 2.366 -6.046 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.455 1.218 -4.032 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.652 1.452 -5.376 1.00 0.00 C ATOM 169 OH TYR A 402 -2.637 0.771 -6.052 1.00 0.00 O ATOM 0 H TYR A 402 2.799 4.900 -1.708 1.00 0.00 H new ATOM 0 HA TYR A 402 0.929 5.635 -3.655 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.297 3.672 -3.907 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.727 2.991 -2.397 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.736 3.764 -5.891 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.311 1.717 -2.303 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -1.024 2.548 -7.099 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -2.072 0.502 -3.510 1.00 0.00 H new ATOM 0 HH TYR A 402 -3.098 0.164 -5.435 1.00 0.00 H new ATOM 179 N GLN A 403 -1.408 5.231 -2.868 1.00 0.00 N ATOM 180 CA GLN A 403 -2.767 5.213 -2.340 1.00 0.00 C ATOM 181 C GLN A 403 -3.558 4.042 -2.917 1.00 0.00 C ATOM 182 O GLN A 403 -3.931 4.052 -4.090 1.00 0.00 O ATOM 183 CB GLN A 403 -3.478 6.530 -2.658 1.00 0.00 C ATOM 184 CG GLN A 403 -2.778 7.752 -2.088 1.00 0.00 C ATOM 185 CD GLN A 403 -3.727 8.913 -1.861 1.00 0.00 C ATOM 186 OE1 GLN A 403 -3.567 9.984 -2.448 1.00 0.00 O ATOM 187 NE2 GLN A 403 -4.722 8.707 -1.006 1.00 0.00 N ATOM 0 H GLN A 403 -1.340 5.502 -3.849 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.709 5.092 -1.258 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -3.557 6.639 -3.740 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -4.494 6.488 -2.267 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -2.302 7.486 -1.144 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -1.985 8.063 -2.769 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -4.817 7.804 -0.542 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -5.391 9.452 -0.813 1.00 0.00 H new ATOM 196 N ALA A 404 -3.809 3.036 -2.086 1.00 0.00 N ATOM 197 CA ALA A 404 -4.555 1.860 -2.515 1.00 0.00 C ATOM 198 C ALA A 404 -6.060 2.117 -2.483 1.00 0.00 C ATOM 199 O ALA A 404 -6.554 2.846 -1.623 1.00 0.00 O ATOM 200 CB ALA A 404 -4.205 0.664 -1.645 1.00 0.00 C ATOM 0 H ALA A 404 -3.507 3.012 -1.112 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.273 1.641 -3.545 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -4.770 -0.206 -1.978 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.138 0.456 -1.725 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.455 0.883 -0.607 1.00 0.00 H new ATOM 206 N PRO A 405 -6.811 1.516 -3.422 1.00 0.00 N ATOM 207 CA PRO A 405 -8.268 1.682 -3.493 1.00 0.00 C ATOM 208 C PRO A 405 -8.984 1.052 -2.301 1.00 0.00 C ATOM 209 O PRO A 405 -10.172 1.292 -2.082 1.00 0.00 O ATOM 210 CB PRO A 405 -8.650 0.956 -4.786 1.00 0.00 C ATOM 211 CG PRO A 405 -7.550 -0.021 -5.016 1.00 0.00 C ATOM 212 CD PRO A 405 -6.304 0.626 -4.482 1.00 0.00 C ATOM 0 HA PRO A 405 -8.556 2.733 -3.477 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -9.612 0.452 -4.687 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -8.740 1.653 -5.619 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -7.751 -0.962 -4.505 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -7.447 -0.250 -6.077 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -5.605 -0.112 -4.088 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -5.776 1.183 -5.256 1.00 0.00 H new ATOM 220 N ASP A 406 -8.257 0.245 -1.536 1.00 0.00 N ATOM 221 CA ASP A 406 -8.818 -0.418 -0.369 1.00 0.00 C ATOM 222 C ASP A 406 -7.712 -0.783 0.611 1.00 0.00 C ATOM 223 O ASP A 406 -6.565 -0.990 0.214 1.00 0.00 O ATOM 224 CB ASP A 406 -9.585 -1.675 -0.788 1.00 0.00 C ATOM 225 CG ASP A 406 -11.054 -1.397 -1.040 1.00 0.00 C ATOM 226 OD1 ASP A 406 -11.667 -0.664 -0.237 1.00 0.00 O ATOM 227 OD2 ASP A 406 -11.592 -1.915 -2.042 1.00 0.00 O ATOM 0 H ASP A 406 -7.273 0.035 -1.706 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.510 0.267 0.120 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -9.136 -2.088 -1.691 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -9.489 -2.432 -0.010 1.00 0.00 H new ATOM 232 N MET A 407 -8.056 -0.855 1.890 1.00 0.00 N ATOM 233 CA MET A 407 -7.079 -1.187 2.918 1.00 0.00 C ATOM 234 C MET A 407 -6.414 -2.529 2.628 1.00 0.00 C ATOM 235 O MET A 407 -5.249 -2.740 2.963 1.00 0.00 O ATOM 236 CB MET A 407 -7.742 -1.218 4.296 1.00 0.00 C ATOM 237 CG MET A 407 -7.832 0.147 4.959 1.00 0.00 C ATOM 238 SD MET A 407 -8.838 0.127 6.455 1.00 0.00 S ATOM 239 CE MET A 407 -10.437 0.586 5.794 1.00 0.00 C ATOM 0 H MET A 407 -9.000 -0.689 2.239 1.00 0.00 H new ATOM 0 HA MET A 407 -6.310 -0.414 2.912 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.746 -1.632 4.198 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.182 -1.891 4.945 1.00 0.00 H new ATOM 0 HG2 MET A 407 -6.828 0.494 5.205 1.00 0.00 H new ATOM 0 HG3 MET A 407 -8.252 0.863 4.253 1.00 0.00 H new ATOM 0 HE1 MET A 407 -11.224 0.144 6.405 1.00 0.00 H new ATOM 0 HE2 MET A 407 -10.537 1.671 5.803 1.00 0.00 H new ATOM 0 HE3 MET A 407 -10.526 0.222 4.770 1.00 0.00 H new ATOM 249 N ASP A 408 -7.160 -3.432 2.001 1.00 0.00 N ATOM 250 CA ASP A 408 -6.638 -4.750 1.663 1.00 0.00 C ATOM 251 C ASP A 408 -5.582 -4.647 0.568 1.00 0.00 C ATOM 252 O ASP A 408 -4.491 -5.202 0.691 1.00 0.00 O ATOM 253 CB ASP A 408 -7.772 -5.673 1.212 1.00 0.00 C ATOM 254 CG ASP A 408 -8.749 -5.978 2.330 1.00 0.00 C ATOM 255 OD1 ASP A 408 -8.434 -6.842 3.175 1.00 0.00 O ATOM 256 OD2 ASP A 408 -9.831 -5.355 2.359 1.00 0.00 O ATOM 0 H ASP A 408 -8.127 -3.275 1.717 1.00 0.00 H new ATOM 0 HA ASP A 408 -6.174 -5.171 2.555 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.306 -5.209 0.383 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.350 -6.606 0.837 1.00 0.00 H new ATOM 261 N THR A 409 -5.912 -3.929 -0.500 1.00 0.00 N ATOM 262 CA THR A 409 -4.989 -3.750 -1.614 1.00 0.00 C ATOM 263 C THR A 409 -3.708 -3.069 -1.145 1.00 0.00 C ATOM 264 O THR A 409 -2.615 -3.387 -1.615 1.00 0.00 O ATOM 265 CB THR A 409 -5.644 -2.925 -2.723 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.871 -3.508 -3.122 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.778 -2.786 -3.956 1.00 0.00 C ATOM 0 H THR A 409 -6.811 -3.462 -0.618 1.00 0.00 H new ATOM 0 HA THR A 409 -4.737 -4.734 -2.009 1.00 0.00 H new ATOM 0 HB THR A 409 -5.798 -1.935 -2.295 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.276 -2.965 -3.831 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.302 -2.190 -4.703 1.00 0.00 H new ATOM 0 HG22 THR A 409 -3.842 -2.294 -3.690 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.565 -3.774 -4.364 1.00 0.00 H new ATOM 275 N LEU A 410 -3.851 -2.134 -0.213 1.00 0.00 N ATOM 276 CA LEU A 410 -2.707 -1.411 0.325 1.00 0.00 C ATOM 277 C LEU A 410 -1.764 -2.365 1.051 1.00 0.00 C ATOM 278 O LEU A 410 -0.550 -2.321 0.857 1.00 0.00 O ATOM 279 CB LEU A 410 -3.172 -0.304 1.276 1.00 0.00 C ATOM 280 CG LEU A 410 -2.053 0.430 2.019 1.00 0.00 C ATOM 281 CD1 LEU A 410 -1.574 1.626 1.211 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.527 0.869 3.395 1.00 0.00 C ATOM 0 H LEU A 410 -4.749 -1.859 0.185 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.169 -0.955 -0.506 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -3.747 0.425 0.705 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -3.849 -0.739 2.011 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.215 -0.256 2.147 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -0.778 2.137 1.754 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -1.195 1.286 0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -2.404 2.314 1.052 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -1.719 1.389 3.909 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.380 1.539 3.289 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -2.822 -0.006 3.974 1.00 0.00 H new ATOM 294 N GLN A 411 -2.331 -3.231 1.888 1.00 0.00 N ATOM 295 CA GLN A 411 -1.534 -4.195 2.637 1.00 0.00 C ATOM 296 C GLN A 411 -0.796 -5.129 1.688 1.00 0.00 C ATOM 297 O GLN A 411 0.323 -5.559 1.968 1.00 0.00 O ATOM 298 CB GLN A 411 -2.422 -4.999 3.590 1.00 0.00 C ATOM 299 CG GLN A 411 -1.871 -5.089 5.003 1.00 0.00 C ATOM 300 CD GLN A 411 -2.581 -6.136 5.839 1.00 0.00 C ATOM 301 OE1 GLN A 411 -3.443 -6.863 5.345 1.00 0.00 O ATOM 302 NE2 GLN A 411 -2.222 -6.217 7.116 1.00 0.00 N ATOM 0 H GLN A 411 -3.334 -3.284 2.063 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.798 -3.648 3.227 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.412 -4.543 3.623 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -2.548 -6.006 3.193 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -0.807 -5.323 4.960 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -1.964 -4.117 5.488 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -1.503 -5.594 7.484 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -2.666 -6.902 7.728 1.00 0.00 H new ATOM 311 N ILE A 412 -1.420 -5.425 0.556 1.00 0.00 N ATOM 312 CA ILE A 412 -0.809 -6.289 -0.441 1.00 0.00 C ATOM 313 C ILE A 412 0.261 -5.518 -1.201 1.00 0.00 C ATOM 314 O ILE A 412 1.294 -6.069 -1.579 1.00 0.00 O ATOM 315 CB ILE A 412 -1.853 -6.834 -1.436 1.00 0.00 C ATOM 316 CG1 ILE A 412 -3.005 -7.503 -0.684 1.00 0.00 C ATOM 317 CG2 ILE A 412 -1.205 -7.815 -2.404 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.301 -7.531 -1.465 1.00 0.00 C ATOM 0 H ILE A 412 -2.347 -5.080 0.307 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.362 -7.136 0.079 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.254 -5.999 -2.011 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.720 -8.524 -0.433 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.168 -6.977 0.257 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.956 -8.190 -3.099 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.416 -7.309 -2.960 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.779 -8.649 -1.846 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -5.073 -8.020 -0.871 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.610 -6.511 -1.694 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -4.154 -8.083 -2.394 1.00 0.00 H new ATOM 330 N HIS A 413 0.003 -4.231 -1.406 1.00 0.00 N ATOM 331 CA HIS A 413 0.938 -3.361 -2.103 1.00 0.00 C ATOM 332 C HIS A 413 2.209 -3.171 -1.278 1.00 0.00 C ATOM 333 O HIS A 413 3.318 -3.295 -1.794 1.00 0.00 O ATOM 334 CB HIS A 413 0.285 -2.004 -2.388 1.00 0.00 C ATOM 335 CG HIS A 413 1.235 -0.969 -2.908 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.652 -0.897 -4.218 1.00 0.00 N ATOM 337 CD2 HIS A 413 1.853 0.055 -2.263 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.491 0.142 -4.326 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.646 0.753 -3.167 1.00 0.00 N ATOM 0 H HIS A 413 -0.851 -3.767 -1.097 1.00 0.00 H new ATOM 0 HA HIS A 413 1.207 -3.829 -3.050 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.517 -2.143 -3.113 1.00 0.00 H new ATOM 0 HB3 HIS A 413 -0.174 -1.633 -1.472 1.00 0.00 H new ATOM 0 HD2 HIS A 413 1.745 0.290 -1.214 1.00 0.00 H new ATOM 0 HE1 HIS A 413 2.977 0.441 -5.243 1.00 0.00 H new ATOM 0 HE2 HIS A 413 3.227 1.569 -2.974 1.00 0.00 H new ATOM 347 N VAL A 414 2.037 -2.867 0.007 1.00 0.00 N ATOM 348 CA VAL A 414 3.175 -2.658 0.897 1.00 0.00 C ATOM 349 C VAL A 414 3.934 -3.956 1.141 1.00 0.00 C ATOM 350 O VAL A 414 5.159 -3.958 1.251 1.00 0.00 O ATOM 351 CB VAL A 414 2.743 -2.071 2.257 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.558 -0.565 2.156 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.474 -2.742 2.764 1.00 0.00 C ATOM 0 H VAL A 414 1.126 -2.761 0.452 1.00 0.00 H new ATOM 0 HA VAL A 414 3.827 -1.943 0.395 1.00 0.00 H new ATOM 0 HB VAL A 414 3.535 -2.270 2.979 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.253 -0.170 3.125 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.498 -0.102 1.855 1.00 0.00 H new ATOM 0 HG13 VAL A 414 1.790 -0.342 1.416 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.192 -2.309 3.724 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.669 -2.587 2.046 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.651 -3.811 2.886 1.00 0.00 H new ATOM 363 N MET A 415 3.198 -5.056 1.230 1.00 0.00 N ATOM 364 CA MET A 415 3.799 -6.364 1.467 1.00 0.00 C ATOM 365 C MET A 415 4.895 -6.671 0.445 1.00 0.00 C ATOM 366 O MET A 415 5.820 -7.430 0.728 1.00 0.00 O ATOM 367 CB MET A 415 2.725 -7.455 1.424 1.00 0.00 C ATOM 368 CG MET A 415 2.485 -8.125 2.766 1.00 0.00 C ATOM 369 SD MET A 415 0.910 -9.000 2.836 1.00 0.00 S ATOM 370 CE MET A 415 1.341 -10.541 2.030 1.00 0.00 C ATOM 0 H MET A 415 2.182 -5.069 1.142 1.00 0.00 H new ATOM 0 HA MET A 415 4.256 -6.345 2.456 1.00 0.00 H new ATOM 0 HB2 MET A 415 1.790 -7.019 1.073 1.00 0.00 H new ATOM 0 HB3 MET A 415 3.017 -8.212 0.696 1.00 0.00 H new ATOM 0 HG2 MET A 415 3.295 -8.826 2.967 1.00 0.00 H new ATOM 0 HG3 MET A 415 2.513 -7.372 3.553 1.00 0.00 H new ATOM 0 HE1 MET A 415 0.467 -11.191 1.996 1.00 0.00 H new ATOM 0 HE2 MET A 415 1.681 -10.338 1.015 1.00 0.00 H new ATOM 0 HE3 MET A 415 2.138 -11.033 2.588 1.00 0.00 H new ATOM 380 N GLU A 416 4.781 -6.084 -0.743 1.00 0.00 N ATOM 381 CA GLU A 416 5.765 -6.309 -1.799 1.00 0.00 C ATOM 382 C GLU A 416 6.453 -5.012 -2.223 1.00 0.00 C ATOM 383 O GLU A 416 7.528 -5.044 -2.820 1.00 0.00 O ATOM 384 CB GLU A 416 5.097 -6.962 -3.012 1.00 0.00 C ATOM 385 CG GLU A 416 4.771 -8.433 -2.808 1.00 0.00 C ATOM 386 CD GLU A 416 5.695 -9.350 -3.584 1.00 0.00 C ATOM 387 OE1 GLU A 416 6.830 -9.583 -3.115 1.00 0.00 O ATOM 388 OE2 GLU A 416 5.285 -9.834 -4.659 1.00 0.00 O ATOM 0 H GLU A 416 4.022 -5.452 -0.998 1.00 0.00 H new ATOM 0 HA GLU A 416 6.528 -6.976 -1.398 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.178 -6.424 -3.244 1.00 0.00 H new ATOM 0 HB3 GLU A 416 5.753 -6.860 -3.876 1.00 0.00 H new ATOM 0 HG2 GLU A 416 4.837 -8.672 -1.746 1.00 0.00 H new ATOM 0 HG3 GLU A 416 3.741 -8.618 -3.113 1.00 0.00 H new ATOM 395 N CYS A 417 5.836 -3.875 -1.913 1.00 0.00 N ATOM 396 CA CYS A 417 6.410 -2.581 -2.269 1.00 0.00 C ATOM 397 C CYS A 417 7.802 -2.409 -1.664 1.00 0.00 C ATOM 398 O CYS A 417 8.583 -1.571 -2.114 1.00 0.00 O ATOM 399 CB CYS A 417 5.499 -1.443 -1.803 1.00 0.00 C ATOM 400 SG CYS A 417 6.126 0.209 -2.189 1.00 0.00 S ATOM 0 H CYS A 417 4.945 -3.823 -1.420 1.00 0.00 H new ATOM 0 HA CYS A 417 6.499 -2.546 -3.355 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.519 -1.565 -2.264 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.357 -1.524 -0.725 1.00 0.00 H new ATOM 0 HG CYS A 417 7.419 0.163 -2.319 1.00 0.00 H new