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 -141:sc= -2.03 USER MOD Set 1.2: A 400 CYS SG : rot -104:sc= 0.769 USER MOD Set 1.3: A 413 HIS : no HD1:sc= -1.81 K(o=-2,f=-11!) USER MOD Set 1.4: A 417 CYS SG : rot -23:sc= 1.06 USER MOD Single : A 396 CYS SG : rot 180:sc= 0 USER MOD Single : A 399 LYS NZ :NH3+ -151:sc=-0.00519 (180deg=-0.0669) 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=-0.000697 X(o=-0.0007,f=0) USER MOD Single : A 407 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 409 THR OG1 : rot 180:sc= 0.00152 USER MOD Single : A 411 GLN : amide:sc= -0.34 K(o=-0.34,f=-2.5!) USER MOD Single : A 415 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 395 -5.126 5.051 3.699 1.00 0.00 N ATOM 55 CA PHE A 395 -4.747 4.119 2.644 1.00 0.00 C ATOM 56 C PHE A 395 -3.536 4.638 1.872 1.00 0.00 C ATOM 57 O PHE A 395 -3.507 4.597 0.641 1.00 0.00 O ATOM 58 CB PHE A 395 -5.919 3.894 1.686 1.00 0.00 C ATOM 59 CG PHE A 395 -7.204 3.544 2.382 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.436 2.253 2.828 1.00 0.00 C ATOM 61 CD2 PHE A 395 -8.178 4.507 2.589 1.00 0.00 C ATOM 62 CE1 PHE A 395 -8.618 1.929 3.469 1.00 0.00 C ATOM 63 CE2 PHE A 395 -9.362 4.188 3.229 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.581 2.898 3.670 1.00 0.00 C ATOM 0 HA PHE A 395 -4.481 3.170 3.109 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.071 4.795 1.092 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -5.662 3.094 0.991 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -6.686 1.492 2.674 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -8.011 5.518 2.247 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -8.788 0.919 3.812 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -10.114 4.947 3.384 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.504 2.647 4.171 1.00 0.00 H new ATOM 74 N CYS A 396 -2.540 5.127 2.603 1.00 0.00 N ATOM 75 CA CYS A 396 -1.329 5.656 1.987 1.00 0.00 C ATOM 76 C CYS A 396 -0.117 4.795 2.330 1.00 0.00 C ATOM 77 O CYS A 396 0.201 4.591 3.501 1.00 0.00 O ATOM 78 CB CYS A 396 -1.091 7.098 2.440 1.00 0.00 C ATOM 79 SG CYS A 396 -1.604 8.344 1.234 1.00 0.00 S ATOM 0 H CYS A 396 -2.548 5.168 3.622 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.466 5.638 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -1.628 7.268 3.373 1.00 0.00 H new ATOM 0 HB3 CYS A 396 -0.030 7.230 2.654 1.00 0.00 H new ATOM 0 HG CYS A 396 -1.365 9.531 1.708 1.00 0.00 H new ATOM 85 N CYS A 397 0.557 4.297 1.298 1.00 0.00 N ATOM 86 CA CYS A 397 1.739 3.463 1.484 1.00 0.00 C ATOM 87 C CYS A 397 2.889 4.285 2.070 1.00 0.00 C ATOM 88 O CYS A 397 3.273 5.310 1.507 1.00 0.00 O ATOM 89 CB CYS A 397 2.153 2.843 0.147 1.00 0.00 C ATOM 90 SG CYS A 397 3.571 1.728 0.245 1.00 0.00 S ATOM 0 H CYS A 397 0.304 4.457 0.323 1.00 0.00 H new ATOM 0 HA CYS A 397 1.499 2.664 2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.304 2.296 -0.264 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.385 3.644 -0.554 1.00 0.00 H new ATOM 0 HG CYS A 397 4.323 1.890 -0.803 1.00 0.00 H new ATOM 95 N PRO A 398 3.449 3.855 3.217 1.00 0.00 N ATOM 96 CA PRO A 398 4.547 4.571 3.876 1.00 0.00 C ATOM 97 C PRO A 398 5.908 4.324 3.225 1.00 0.00 C ATOM 98 O PRO A 398 6.934 4.779 3.732 1.00 0.00 O ATOM 99 CB PRO A 398 4.525 3.997 5.291 1.00 0.00 C ATOM 100 CG PRO A 398 4.019 2.607 5.122 1.00 0.00 C ATOM 101 CD PRO A 398 3.047 2.649 3.970 1.00 0.00 C ATOM 0 HA PRO A 398 4.413 5.651 3.822 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.519 4.006 5.738 1.00 0.00 H new ATOM 0 HB3 PRO A 398 3.876 4.579 5.945 1.00 0.00 H new ATOM 0 HG2 PRO A 398 4.838 1.917 4.915 1.00 0.00 H new ATOM 0 HG3 PRO A 398 3.530 2.258 6.031 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.116 1.752 3.355 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.016 2.719 4.318 1.00 0.00 H new ATOM 109 N LYS A 399 5.919 3.606 2.106 1.00 0.00 N ATOM 110 CA LYS A 399 7.164 3.312 1.405 1.00 0.00 C ATOM 111 C LYS A 399 7.322 4.196 0.171 1.00 0.00 C ATOM 112 O LYS A 399 8.424 4.644 -0.144 1.00 0.00 O ATOM 113 CB LYS A 399 7.216 1.834 1.007 1.00 0.00 C ATOM 114 CG LYS A 399 8.124 0.997 1.892 1.00 0.00 C ATOM 115 CD LYS A 399 9.536 1.564 1.940 1.00 0.00 C ATOM 116 CE LYS A 399 9.804 2.287 3.250 1.00 0.00 C ATOM 117 NZ LYS A 399 10.512 3.580 3.037 1.00 0.00 N ATOM 0 H LYS A 399 5.084 3.219 1.667 1.00 0.00 H new ATOM 0 HA LYS A 399 7.990 3.525 2.083 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.208 1.421 1.042 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.557 1.756 -0.025 1.00 0.00 H new ATOM 0 HG2 LYS A 399 7.713 0.956 2.901 1.00 0.00 H new ATOM 0 HG3 LYS A 399 8.155 -0.027 1.518 1.00 0.00 H new ATOM 0 HD2 LYS A 399 10.257 0.757 1.815 1.00 0.00 H new ATOM 0 HD3 LYS A 399 9.681 2.252 1.107 1.00 0.00 H new ATOM 0 HE2 LYS A 399 8.860 2.470 3.763 1.00 0.00 H new ATOM 0 HE3 LYS A 399 10.402 1.649 3.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 11.094 3.798 3.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 11.122 3.508 2.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 9.815 4.338 2.893 1.00 0.00 H new ATOM 131 N CYS A 400 6.216 4.447 -0.526 1.00 0.00 N ATOM 132 CA CYS A 400 6.246 5.280 -1.725 1.00 0.00 C ATOM 133 C CYS A 400 5.043 6.222 -1.791 1.00 0.00 C ATOM 134 O CYS A 400 4.801 6.856 -2.818 1.00 0.00 O ATOM 135 CB CYS A 400 6.289 4.404 -2.978 1.00 0.00 C ATOM 136 SG CYS A 400 4.879 3.285 -3.143 1.00 0.00 S ATOM 0 H CYS A 400 5.293 4.088 -0.283 1.00 0.00 H new ATOM 0 HA CYS A 400 7.148 5.890 -1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 400 6.334 5.047 -3.857 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.207 3.816 -2.966 1.00 0.00 H new ATOM 0 HG CYS A 400 5.247 2.075 -2.842 1.00 0.00 H new ATOM 141 N GLN A 401 4.292 6.315 -0.695 1.00 0.00 N ATOM 142 CA GLN A 401 3.121 7.186 -0.640 1.00 0.00 C ATOM 143 C GLN A 401 2.041 6.739 -1.626 1.00 0.00 C ATOM 144 O GLN A 401 1.117 7.494 -1.927 1.00 0.00 O ATOM 145 CB GLN A 401 3.523 8.635 -0.931 1.00 0.00 C ATOM 146 CG GLN A 401 3.771 9.460 0.320 1.00 0.00 C ATOM 147 CD GLN A 401 5.247 9.660 0.603 1.00 0.00 C ATOM 148 OE1 GLN A 401 5.925 10.426 -0.083 1.00 0.00 O ATOM 149 NE2 GLN A 401 5.754 8.968 1.617 1.00 0.00 N ATOM 0 H GLN A 401 4.474 5.798 0.165 1.00 0.00 H new ATOM 0 HA GLN A 401 2.708 7.120 0.367 1.00 0.00 H new ATOM 0 HB2 GLN A 401 4.425 8.637 -1.542 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.738 9.110 -1.520 1.00 0.00 H new ATOM 0 HG2 GLN A 401 3.291 10.432 0.211 1.00 0.00 H new ATOM 0 HG3 GLN A 401 3.304 8.968 1.174 1.00 0.00 H new ATOM 0 HE21 GLN A 401 5.155 8.345 2.159 1.00 0.00 H new ATOM 0 HE22 GLN A 401 6.742 9.060 1.854 1.00 0.00 H new ATOM 158 N TYR A 402 2.158 5.510 -2.122 1.00 0.00 N ATOM 159 CA TYR A 402 1.184 4.974 -3.066 1.00 0.00 C ATOM 160 C TYR A 402 -0.218 4.977 -2.459 1.00 0.00 C ATOM 161 O TYR A 402 -0.404 4.606 -1.300 1.00 0.00 O ATOM 162 CB TYR A 402 1.579 3.552 -3.483 1.00 0.00 C ATOM 163 CG TYR A 402 0.485 2.792 -4.204 1.00 0.00 C ATOM 164 CD1 TYR A 402 0.200 3.046 -5.539 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.261 1.822 -3.546 1.00 0.00 C ATOM 166 CE1 TYR A 402 -0.799 2.354 -6.199 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.261 1.126 -4.198 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.525 1.396 -5.524 1.00 0.00 C ATOM 169 OH TYR A 402 -2.521 0.706 -6.177 1.00 0.00 O ATOM 0 H TYR A 402 2.916 4.869 -1.886 1.00 0.00 H new ATOM 0 HA TYR A 402 1.175 5.612 -3.950 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.456 3.605 -4.128 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.870 2.992 -2.594 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.767 3.796 -6.070 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.056 1.608 -2.507 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -1.009 2.563 -7.238 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -1.832 0.375 -3.672 1.00 0.00 H new ATOM 0 HH TYR A 402 -2.935 0.067 -5.560 1.00 0.00 H new ATOM 179 N GLN A 403 -1.199 5.399 -3.251 1.00 0.00 N ATOM 180 CA GLN A 403 -2.582 5.449 -2.793 1.00 0.00 C ATOM 181 C GLN A 403 -3.266 4.099 -2.982 1.00 0.00 C ATOM 182 O GLN A 403 -2.969 3.369 -3.927 1.00 0.00 O ATOM 183 CB GLN A 403 -3.352 6.533 -3.549 1.00 0.00 C ATOM 184 CG GLN A 403 -3.339 6.349 -5.058 1.00 0.00 C ATOM 185 CD GLN A 403 -2.956 7.617 -5.798 1.00 0.00 C ATOM 186 OE1 GLN A 403 -3.818 8.343 -6.293 1.00 0.00 O ATOM 187 NE2 GLN A 403 -1.659 7.888 -5.875 1.00 0.00 N ATOM 0 H GLN A 403 -1.061 5.711 -4.212 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.578 5.689 -1.730 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -4.385 6.542 -3.201 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -2.925 7.506 -3.306 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -2.638 5.556 -5.317 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -4.325 6.024 -5.389 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -0.980 7.257 -5.449 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -1.341 8.727 -6.360 1.00 0.00 H new ATOM 196 N ALA A 404 -4.182 3.771 -2.075 1.00 0.00 N ATOM 197 CA ALA A 404 -4.904 2.507 -2.143 1.00 0.00 C ATOM 198 C ALA A 404 -6.407 2.720 -1.983 1.00 0.00 C ATOM 199 O ALA A 404 -6.842 3.544 -1.177 1.00 0.00 O ATOM 200 CB ALA A 404 -4.390 1.552 -1.080 1.00 0.00 C ATOM 0 H ALA A 404 -4.441 4.363 -1.286 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.730 2.070 -3.126 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -4.937 0.611 -1.141 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.328 1.365 -1.241 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.535 1.993 -0.094 1.00 0.00 H new ATOM 206 N PRO A 405 -7.226 1.976 -2.748 1.00 0.00 N ATOM 207 CA PRO A 405 -8.686 2.089 -2.681 1.00 0.00 C ATOM 208 C PRO A 405 -9.262 1.423 -1.435 1.00 0.00 C ATOM 209 O PRO A 405 -10.375 1.735 -1.011 1.00 0.00 O ATOM 210 CB PRO A 405 -9.149 1.358 -3.940 1.00 0.00 C ATOM 211 CG PRO A 405 -8.087 0.346 -4.197 1.00 0.00 C ATOM 212 CD PRO A 405 -6.796 0.966 -3.735 1.00 0.00 C ATOM 0 HA PRO A 405 -9.016 3.126 -2.625 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -10.120 0.885 -3.790 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.255 2.044 -4.781 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.291 -0.578 -3.656 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -8.040 0.092 -5.256 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -6.134 0.225 -3.287 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.252 1.421 -4.562 1.00 0.00 H new ATOM 220 N ASP A 406 -8.497 0.506 -0.851 1.00 0.00 N ATOM 221 CA ASP A 406 -8.929 -0.203 0.346 1.00 0.00 C ATOM 222 C ASP A 406 -7.730 -0.568 1.215 1.00 0.00 C ATOM 223 O ASP A 406 -6.636 -0.033 1.033 1.00 0.00 O ATOM 224 CB ASP A 406 -9.709 -1.464 -0.038 1.00 0.00 C ATOM 225 CG ASP A 406 -11.086 -1.507 0.595 1.00 0.00 C ATOM 226 OD1 ASP A 406 -11.845 -0.529 0.432 1.00 0.00 O ATOM 227 OD2 ASP A 406 -11.405 -2.518 1.256 1.00 0.00 O ATOM 0 H ASP A 406 -7.573 0.237 -1.189 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.583 0.454 0.919 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -9.809 -1.510 -1.122 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -9.144 -2.345 0.268 1.00 0.00 H new ATOM 232 N MET A 407 -7.938 -1.479 2.159 1.00 0.00 N ATOM 233 CA MET A 407 -6.868 -1.907 3.049 1.00 0.00 C ATOM 234 C MET A 407 -6.218 -3.193 2.548 1.00 0.00 C ATOM 235 O MET A 407 -5.032 -3.430 2.775 1.00 0.00 O ATOM 236 CB MET A 407 -7.406 -2.108 4.468 1.00 0.00 C ATOM 237 CG MET A 407 -6.898 -1.076 5.463 1.00 0.00 C ATOM 238 SD MET A 407 -6.599 -1.775 7.098 1.00 0.00 S ATOM 239 CE MET A 407 -4.871 -1.367 7.331 1.00 0.00 C ATOM 0 H MET A 407 -8.836 -1.934 2.327 1.00 0.00 H new ATOM 0 HA MET A 407 -6.109 -1.125 3.064 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.495 -2.071 4.443 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.128 -3.103 4.815 1.00 0.00 H new ATOM 0 HG2 MET A 407 -5.974 -0.637 5.085 1.00 0.00 H new ATOM 0 HG3 MET A 407 -7.625 -0.268 5.545 1.00 0.00 H new ATOM 0 HE1 MET A 407 -4.538 -1.735 8.301 1.00 0.00 H new ATOM 0 HE2 MET A 407 -4.278 -1.832 6.543 1.00 0.00 H new ATOM 0 HE3 MET A 407 -4.744 -0.285 7.290 1.00 0.00 H new ATOM 249 N ASP A 408 -7.002 -4.022 1.865 1.00 0.00 N ATOM 250 CA ASP A 408 -6.498 -5.283 1.334 1.00 0.00 C ATOM 251 C ASP A 408 -5.458 -5.038 0.248 1.00 0.00 C ATOM 252 O ASP A 408 -4.327 -5.517 0.340 1.00 0.00 O ATOM 253 CB ASP A 408 -7.649 -6.123 0.776 1.00 0.00 C ATOM 254 CG ASP A 408 -7.237 -7.554 0.494 1.00 0.00 C ATOM 255 OD1 ASP A 408 -6.404 -8.093 1.254 1.00 0.00 O ATOM 256 OD2 ASP A 408 -7.746 -8.138 -0.486 1.00 0.00 O ATOM 0 H ASP A 408 -7.986 -3.843 1.667 1.00 0.00 H new ATOM 0 HA ASP A 408 -6.023 -5.828 2.150 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.476 -6.119 1.487 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -8.016 -5.666 -0.143 1.00 0.00 H new ATOM 261 N THR A 409 -5.841 -4.285 -0.778 1.00 0.00 N ATOM 262 CA THR A 409 -4.933 -3.974 -1.876 1.00 0.00 C ATOM 263 C THR A 409 -3.688 -3.267 -1.354 1.00 0.00 C ATOM 264 O THR A 409 -2.581 -3.490 -1.845 1.00 0.00 O ATOM 265 CB THR A 409 -5.635 -3.100 -2.917 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.915 -3.621 -3.228 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.862 -2.975 -4.213 1.00 0.00 C ATOM 0 H THR A 409 -6.772 -3.880 -0.872 1.00 0.00 H new ATOM 0 HA THR A 409 -4.632 -4.909 -2.348 1.00 0.00 H new ATOM 0 HB THR A 409 -5.711 -2.113 -2.462 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.349 -3.047 -3.894 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.415 -2.342 -4.907 1.00 0.00 H new ATOM 0 HG22 THR A 409 -3.887 -2.529 -4.014 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.726 -3.963 -4.652 1.00 0.00 H new ATOM 275 N LEU A 410 -3.879 -2.420 -0.350 1.00 0.00 N ATOM 276 CA LEU A 410 -2.774 -1.683 0.249 1.00 0.00 C ATOM 277 C LEU A 410 -1.788 -2.643 0.908 1.00 0.00 C ATOM 278 O LEU A 410 -0.576 -2.522 0.729 1.00 0.00 O ATOM 279 CB LEU A 410 -3.301 -0.679 1.278 1.00 0.00 C ATOM 280 CG LEU A 410 -2.235 -0.032 2.166 1.00 0.00 C ATOM 281 CD1 LEU A 410 -1.197 0.684 1.316 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.877 0.933 3.150 1.00 0.00 C ATOM 0 H LEU A 410 -4.790 -2.227 0.067 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.255 -1.138 -0.539 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -3.838 0.109 0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -4.025 -1.185 1.917 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.734 -0.817 2.732 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -0.447 1.138 1.964 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -0.716 -0.032 0.650 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -1.683 1.460 0.725 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -2.105 1.384 3.773 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.404 1.714 2.602 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -3.583 0.393 3.781 1.00 0.00 H new ATOM 294 N GLN A 411 -2.316 -3.599 1.667 1.00 0.00 N ATOM 295 CA GLN A 411 -1.477 -4.578 2.348 1.00 0.00 C ATOM 296 C GLN A 411 -0.680 -5.394 1.339 1.00 0.00 C ATOM 297 O GLN A 411 0.464 -5.770 1.594 1.00 0.00 O ATOM 298 CB GLN A 411 -2.332 -5.504 3.215 1.00 0.00 C ATOM 299 CG GLN A 411 -1.580 -6.099 4.394 1.00 0.00 C ATOM 300 CD GLN A 411 -1.960 -5.456 5.714 1.00 0.00 C ATOM 301 OE1 GLN A 411 -2.998 -4.802 5.824 1.00 0.00 O ATOM 302 NE2 GLN A 411 -1.119 -5.639 6.726 1.00 0.00 N ATOM 0 H GLN A 411 -3.317 -3.716 1.825 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.779 -4.041 2.991 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.193 -4.948 3.587 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -2.719 -6.313 2.596 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -1.780 -7.169 4.445 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -0.508 -5.982 4.233 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -0.270 -6.188 6.591 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -1.322 -5.230 7.638 1.00 0.00 H new ATOM 311 N ILE A 412 -1.287 -5.656 0.188 1.00 0.00 N ATOM 312 CA ILE A 412 -0.625 -6.413 -0.862 1.00 0.00 C ATOM 313 C ILE A 412 0.457 -5.563 -1.516 1.00 0.00 C ATOM 314 O ILE A 412 1.523 -6.062 -1.878 1.00 0.00 O ATOM 315 CB ILE A 412 -1.626 -6.888 -1.935 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.746 -7.706 -1.289 1.00 0.00 C ATOM 317 CG2 ILE A 412 -0.917 -7.708 -3.003 1.00 0.00 C ATOM 318 CD1 ILE A 412 -3.958 -7.879 -2.178 1.00 0.00 C ATOM 0 H ILE A 412 -2.235 -5.355 -0.040 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.175 -7.293 -0.402 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.065 -6.011 -2.412 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.359 -8.689 -1.021 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.052 -7.220 -0.362 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.640 -8.034 -3.751 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.150 -7.098 -3.481 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.452 -8.580 -2.543 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -4.711 -8.469 -1.656 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.370 -6.901 -2.426 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -3.667 -8.392 -3.094 1.00 0.00 H new ATOM 330 N HIS A 413 0.174 -4.272 -1.651 1.00 0.00 N ATOM 331 CA HIS A 413 1.121 -3.339 -2.246 1.00 0.00 C ATOM 332 C HIS A 413 2.345 -3.175 -1.351 1.00 0.00 C ATOM 333 O HIS A 413 3.481 -3.244 -1.820 1.00 0.00 O ATOM 334 CB HIS A 413 0.452 -1.982 -2.479 1.00 0.00 C ATOM 335 CG HIS A 413 1.386 -0.927 -2.989 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.714 -0.768 -4.317 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.070 0.034 -2.316 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.567 0.262 -4.409 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.815 0.783 -3.222 1.00 0.00 N ATOM 0 H HIS A 413 -0.705 -3.848 -1.356 1.00 0.00 H new ATOM 0 HA HIS A 413 1.445 -3.741 -3.206 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.364 -2.107 -3.191 1.00 0.00 H new ATOM 0 HB3 HIS A 413 0.009 -1.640 -1.544 1.00 0.00 H new ATOM 0 HD2 HIS A 413 2.041 0.192 -1.248 1.00 0.00 H new ATOM 0 HE1 HIS A 413 2.995 0.619 -5.334 1.00 0.00 H new ATOM 0 HE2 HIS A 413 3.427 1.572 -3.012 1.00 0.00 H new ATOM 347 N VAL A 414 2.107 -2.957 -0.060 1.00 0.00 N ATOM 348 CA VAL A 414 3.196 -2.782 0.896 1.00 0.00 C ATOM 349 C VAL A 414 3.926 -4.095 1.148 1.00 0.00 C ATOM 350 O VAL A 414 5.141 -4.117 1.340 1.00 0.00 O ATOM 351 CB VAL A 414 2.699 -2.227 2.245 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.535 -0.717 2.176 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.398 -2.895 2.668 1.00 0.00 C ATOM 0 H VAL A 414 1.173 -2.898 0.347 1.00 0.00 H new ATOM 0 HA VAL A 414 3.880 -2.061 0.448 1.00 0.00 H new ATOM 0 HB VAL A 414 3.451 -2.455 3.000 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.183 -0.345 3.138 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.494 -0.257 1.938 1.00 0.00 H new ATOM 0 HG13 VAL A 414 1.810 -0.465 1.402 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.071 -2.483 3.623 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.633 -2.712 1.913 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.557 -3.968 2.771 1.00 0.00 H new ATOM 363 N MET A 415 3.172 -5.188 1.153 1.00 0.00 N ATOM 364 CA MET A 415 3.740 -6.511 1.388 1.00 0.00 C ATOM 365 C MET A 415 4.902 -6.795 0.437 1.00 0.00 C ATOM 366 O MET A 415 5.792 -7.584 0.753 1.00 0.00 O ATOM 367 CB MET A 415 2.662 -7.586 1.231 1.00 0.00 C ATOM 368 CG MET A 415 2.001 -7.980 2.541 1.00 0.00 C ATOM 369 SD MET A 415 0.515 -8.973 2.298 1.00 0.00 S ATOM 370 CE MET A 415 0.535 -9.980 3.778 1.00 0.00 C ATOM 0 H MET A 415 2.164 -5.185 0.997 1.00 0.00 H new ATOM 0 HA MET A 415 4.124 -6.532 2.408 1.00 0.00 H new ATOM 0 HB2 MET A 415 1.898 -7.225 0.542 1.00 0.00 H new ATOM 0 HB3 MET A 415 3.107 -8.472 0.777 1.00 0.00 H new ATOM 0 HG2 MET A 415 2.712 -8.540 3.148 1.00 0.00 H new ATOM 0 HG3 MET A 415 1.744 -7.080 3.099 1.00 0.00 H new ATOM 0 HE1 MET A 415 -0.325 -10.649 3.774 1.00 0.00 H new ATOM 0 HE2 MET A 415 1.452 -10.568 3.806 1.00 0.00 H new ATOM 0 HE3 MET A 415 0.490 -9.336 4.657 1.00 0.00 H new ATOM 380 N GLU A 416 4.888 -6.155 -0.729 1.00 0.00 N ATOM 381 CA GLU A 416 5.945 -6.357 -1.716 1.00 0.00 C ATOM 382 C GLU A 416 6.673 -5.053 -2.039 1.00 0.00 C ATOM 383 O GLU A 416 7.845 -5.070 -2.414 1.00 0.00 O ATOM 384 CB GLU A 416 5.366 -6.960 -2.998 1.00 0.00 C ATOM 385 CG GLU A 416 6.425 -7.390 -4.000 1.00 0.00 C ATOM 386 CD GLU A 416 6.606 -6.388 -5.123 1.00 0.00 C ATOM 387 OE1 GLU A 416 6.860 -5.202 -4.826 1.00 0.00 O ATOM 388 OE2 GLU A 416 6.493 -6.789 -6.301 1.00 0.00 O ATOM 0 H GLU A 416 4.162 -5.497 -1.012 1.00 0.00 H new ATOM 0 HA GLU A 416 6.669 -7.048 -1.284 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.752 -7.822 -2.739 1.00 0.00 H new ATOM 0 HB3 GLU A 416 4.708 -6.229 -3.468 1.00 0.00 H new ATOM 0 HG2 GLU A 416 7.375 -7.526 -3.483 1.00 0.00 H new ATOM 0 HG3 GLU A 416 6.150 -8.357 -4.422 1.00 0.00 H new ATOM 395 N CYS A 417 5.982 -3.926 -1.890 1.00 0.00 N ATOM 396 CA CYS A 417 6.588 -2.628 -2.168 1.00 0.00 C ATOM 397 C CYS A 417 7.825 -2.416 -1.305 1.00 0.00 C ATOM 398 O CYS A 417 8.724 -1.655 -1.664 1.00 0.00 O ATOM 399 CB CYS A 417 5.584 -1.497 -1.923 1.00 0.00 C ATOM 400 SG CYS A 417 6.262 0.158 -2.194 1.00 0.00 S ATOM 0 H CYS A 417 5.011 -3.885 -1.581 1.00 0.00 H new ATOM 0 HA CYS A 417 6.884 -2.614 -3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.725 -1.639 -2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.218 -1.565 -0.899 1.00 0.00 H new ATOM 0 HG CYS A 417 7.556 0.123 -2.069 1.00 0.00 H new