USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 414 CYS SG : rot 160:sc= 0.693 USER MOD Set 1.2: A 417 CYS SG : rot -57:sc= 1 USER MOD Set 1.3: A 430 HIS : no HD1:sc= 0.251 K(o=2.1,f=-3.5!) USER MOD Set 1.4: A 434 HIS : no HE2:sc= 0.108 K(o=2.1,f=0.99) USER MOD Single : A 410 LYS NZ :NH3+ 172:sc= -0.618 (180deg=-0.755) USER MOD Single : A 412 TYR OH : rot 180:sc= -0.122 USER MOD Single : A 415 THR OG1 : rot 180:sc= 0 USER MOD Single : A 419 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 424 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 425 SER OG : rot 180:sc= -0.162 USER MOD Single : A 426 HIS : no HD1:sc= -0.201 X(o=-0.2,f=-0.11) USER MOD Single : A 429 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.538 5.833 -7.369 1.00 0.00 N ATOM 82 CA LYS A 410 3.746 4.828 -6.334 1.00 0.00 C ATOM 83 C LYS A 410 3.414 3.433 -6.855 1.00 0.00 C ATOM 84 O LYS A 410 2.709 3.269 -7.852 1.00 0.00 O ATOM 85 CB LYS A 410 2.888 5.143 -5.107 1.00 0.00 C ATOM 86 CG LYS A 410 3.571 6.059 -4.106 1.00 0.00 C ATOM 87 CD LYS A 410 3.056 5.826 -2.696 1.00 0.00 C ATOM 88 CE LYS A 410 3.902 4.801 -1.956 1.00 0.00 C ATOM 89 NZ LYS A 410 3.515 4.694 -0.522 1.00 0.00 N ATOM 0 HA LYS A 410 4.798 4.850 -6.049 1.00 0.00 H new ATOM 0 HB2 LYS A 410 1.957 5.606 -5.434 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.622 4.210 -4.610 1.00 0.00 H new ATOM 0 HG2 LYS A 410 4.648 5.891 -4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 410 3.403 7.098 -4.389 1.00 0.00 H new ATOM 0 HD2 LYS A 410 3.059 6.767 -2.146 1.00 0.00 H new ATOM 0 HD3 LYS A 410 2.022 5.484 -2.737 1.00 0.00 H new ATOM 0 HE2 LYS A 410 3.795 3.828 -2.435 1.00 0.00 H new ATOM 0 HE3 LYS A 410 4.954 5.078 -2.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 4.017 3.895 -0.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 3.768 5.573 -0.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 2.489 4.539 -0.450 1.00 0.00 H new ATOM 103 N PRO A 411 3.930 2.404 -6.167 1.00 0.00 N ATOM 104 CA PRO A 411 3.699 1.006 -6.541 1.00 0.00 C ATOM 105 C PRO A 411 2.257 0.572 -6.300 1.00 0.00 C ATOM 106 O PRO A 411 1.376 1.404 -6.081 1.00 0.00 O ATOM 107 CB PRO A 411 4.651 0.232 -5.626 1.00 0.00 C ATOM 108 CG PRO A 411 4.846 1.119 -4.446 1.00 0.00 C ATOM 109 CD PRO A 411 4.778 2.527 -4.969 1.00 0.00 C ATOM 0 HA PRO A 411 3.873 0.834 -7.603 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.226 -0.728 -5.334 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.597 0.023 -6.125 1.00 0.00 H new ATOM 0 HG2 PRO A 411 4.075 0.944 -3.695 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.806 0.927 -3.968 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.343 3.207 -4.237 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.767 2.913 -5.215 1.00 0.00 H new ATOM 117 N TYR A 412 2.023 -0.735 -6.341 1.00 0.00 N ATOM 118 CA TYR A 412 0.688 -1.280 -6.128 1.00 0.00 C ATOM 119 C TYR A 412 0.062 -0.709 -4.859 1.00 0.00 C ATOM 120 O TYR A 412 0.449 -1.068 -3.746 1.00 0.00 O ATOM 121 CB TYR A 412 0.744 -2.806 -6.040 1.00 0.00 C ATOM 122 CG TYR A 412 1.497 -3.451 -7.182 1.00 0.00 C ATOM 123 CD1 TYR A 412 0.873 -3.696 -8.399 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.830 -3.815 -7.044 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.556 -4.286 -9.446 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.522 -4.403 -8.085 1.00 0.00 C ATOM 127 CZ TYR A 412 2.880 -4.637 -9.284 1.00 0.00 C ATOM 128 OH TYR A 412 3.565 -5.224 -10.323 1.00 0.00 O ATOM 0 H TYR A 412 2.741 -1.437 -6.520 1.00 0.00 H new ATOM 0 HA TYR A 412 0.068 -0.995 -6.978 1.00 0.00 H new ATOM 0 HB2 TYR A 412 1.215 -3.090 -5.099 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.273 -3.198 -6.019 1.00 0.00 H new ATOM 0 HD1 TYR A 412 -0.163 -3.421 -8.529 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.335 -3.635 -6.106 1.00 0.00 H new ATOM 0 HE1 TYR A 412 1.056 -4.471 -10.385 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.559 -4.678 -7.961 1.00 0.00 H new ATOM 0 HH TYR A 412 4.487 -5.408 -10.045 1.00 0.00 H new ATOM 138 N VAL A 413 -0.907 0.183 -5.034 1.00 0.00 N ATOM 139 CA VAL A 413 -1.589 0.803 -3.904 1.00 0.00 C ATOM 140 C VAL A 413 -3.026 0.307 -3.789 1.00 0.00 C ATOM 141 O VAL A 413 -3.816 0.436 -4.724 1.00 0.00 O ATOM 142 CB VAL A 413 -1.597 2.339 -4.028 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.339 2.965 -2.857 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.175 2.873 -4.116 1.00 0.00 C ATOM 0 H VAL A 413 -1.238 0.493 -5.948 1.00 0.00 H new ATOM 0 HA VAL A 413 -1.037 0.520 -3.008 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.120 2.610 -4.945 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.334 4.050 -2.961 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.368 2.606 -2.845 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -1.847 2.688 -1.925 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.199 3.959 -4.203 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.375 2.593 -3.218 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.319 2.450 -4.991 1.00 0.00 H new ATOM 154 N CYS A 414 -3.358 -0.262 -2.635 1.00 0.00 N ATOM 155 CA CYS A 414 -4.700 -0.779 -2.395 1.00 0.00 C ATOM 156 C CYS A 414 -5.754 0.285 -2.689 1.00 0.00 C ATOM 157 O CYS A 414 -5.681 1.405 -2.180 1.00 0.00 O ATOM 158 CB CYS A 414 -4.834 -1.259 -0.949 1.00 0.00 C ATOM 159 SG CYS A 414 -6.233 -2.392 -0.668 1.00 0.00 S ATOM 0 H CYS A 414 -2.716 -0.377 -1.851 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.862 -1.622 -3.067 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -3.911 -1.759 -0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.946 -0.392 -0.298 1.00 0.00 H new ATOM 0 HG CYS A 414 -6.034 -3.064 0.427 1.00 0.00 H new ATOM 164 N THR A 415 -6.733 -0.071 -3.514 1.00 0.00 N ATOM 165 CA THR A 415 -7.801 0.852 -3.877 1.00 0.00 C ATOM 166 C THR A 415 -9.024 0.654 -2.990 1.00 0.00 C ATOM 167 O THR A 415 -10.152 0.923 -3.403 1.00 0.00 O ATOM 168 CB THR A 415 -8.216 0.680 -5.350 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.483 -0.699 -5.626 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.126 1.188 -6.282 1.00 0.00 C ATOM 0 H THR A 415 -6.809 -0.993 -3.944 1.00 0.00 H new ATOM 0 HA THR A 415 -7.410 1.859 -3.733 1.00 0.00 H new ATOM 0 HB THR A 415 -9.120 1.265 -5.521 1.00 0.00 H new ATOM 0 HG1 THR A 415 -8.748 -0.800 -6.564 1.00 0.00 H new ATOM 0 HG21 THR A 415 -7.442 1.056 -7.317 1.00 0.00 H new ATOM 0 HG22 THR A 415 -6.946 2.246 -6.089 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.208 0.627 -6.108 1.00 0.00 H new ATOM 178 N GLU A 416 -8.794 0.182 -1.768 1.00 0.00 N ATOM 179 CA GLU A 416 -9.879 -0.052 -0.823 1.00 0.00 C ATOM 180 C GLU A 416 -9.570 0.586 0.529 1.00 0.00 C ATOM 181 O GLU A 416 -10.422 1.245 1.126 1.00 0.00 O ATOM 182 CB GLU A 416 -10.118 -1.553 -0.648 1.00 0.00 C ATOM 183 CG GLU A 416 -11.404 -1.883 0.091 1.00 0.00 C ATOM 184 CD GLU A 416 -12.615 -1.893 -0.822 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.448 -1.640 -2.033 1.00 0.00 O ATOM 186 OE2 GLU A 416 -13.730 -2.155 -0.324 1.00 0.00 O ATOM 0 H GLU A 416 -7.866 -0.045 -1.410 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.782 0.408 -1.225 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -10.142 -2.025 -1.630 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -9.277 -1.986 -0.107 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -11.305 -2.858 0.568 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -11.559 -1.154 0.886 1.00 0.00 H new ATOM 193 N CYS A 417 -8.347 0.384 1.006 1.00 0.00 N ATOM 194 CA CYS A 417 -7.924 0.937 2.287 1.00 0.00 C ATOM 195 C CYS A 417 -6.784 1.934 2.099 1.00 0.00 C ATOM 196 O CYS A 417 -6.604 2.845 2.905 1.00 0.00 O ATOM 197 CB CYS A 417 -7.485 -0.185 3.230 1.00 0.00 C ATOM 198 SG CYS A 417 -5.946 -1.020 2.728 1.00 0.00 S ATOM 0 H CYS A 417 -7.630 -0.159 0.524 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.773 1.461 2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -7.352 0.227 4.230 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -8.283 -0.925 3.293 1.00 0.00 H new ATOM 0 HG CYS A 417 -6.082 -1.494 1.525 1.00 0.00 H new ATOM 203 N GLY A 418 -6.017 1.752 1.029 1.00 0.00 N ATOM 204 CA GLY A 418 -4.904 2.643 0.754 1.00 0.00 C ATOM 205 C GLY A 418 -3.598 2.132 1.328 1.00 0.00 C ATOM 206 O GLY A 418 -3.154 2.587 2.383 1.00 0.00 O ATOM 0 H GLY A 418 -6.146 1.004 0.348 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -4.800 2.767 -0.324 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.119 3.628 1.169 1.00 0.00 H new ATOM 210 N LYS A 419 -2.979 1.182 0.635 1.00 0.00 N ATOM 211 CA LYS A 419 -1.716 0.608 1.081 1.00 0.00 C ATOM 212 C LYS A 419 -0.801 0.318 -0.105 1.00 0.00 C ATOM 213 O LYS A 419 -1.119 -0.510 -0.958 1.00 0.00 O ATOM 214 CB LYS A 419 -1.967 -0.678 1.871 1.00 0.00 C ATOM 215 CG LYS A 419 -2.610 -0.443 3.227 1.00 0.00 C ATOM 216 CD LYS A 419 -1.566 -0.207 4.305 1.00 0.00 C ATOM 217 CE LYS A 419 -2.100 0.691 5.410 1.00 0.00 C ATOM 218 NZ LYS A 419 -2.978 -0.053 6.355 1.00 0.00 N ATOM 0 H LYS A 419 -3.333 0.793 -0.239 1.00 0.00 H new ATOM 0 HA LYS A 419 -1.224 1.334 1.728 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.607 -1.336 1.284 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -1.020 -1.198 2.013 1.00 0.00 H new ATOM 0 HG2 LYS A 419 -3.277 0.417 3.170 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -3.222 -1.304 3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -1.256 -1.162 4.729 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -0.680 0.247 3.862 1.00 0.00 H new ATOM 0 HE2 LYS A 419 -1.265 1.128 5.958 1.00 0.00 H new ATOM 0 HE3 LYS A 419 -2.659 1.516 4.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 -3.321 0.595 7.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 -3.789 -0.449 5.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 -2.438 -0.825 6.796 1.00 0.00 H new ATOM 232 N ALA A 420 0.336 1.005 -0.151 1.00 0.00 N ATOM 233 CA ALA A 420 1.298 0.818 -1.230 1.00 0.00 C ATOM 234 C ALA A 420 2.233 -0.350 -0.936 1.00 0.00 C ATOM 235 O ALA A 420 2.660 -0.544 0.203 1.00 0.00 O ATOM 236 CB ALA A 420 2.096 2.094 -1.452 1.00 0.00 C ATOM 0 H ALA A 420 0.613 1.696 0.546 1.00 0.00 H new ATOM 0 HA ALA A 420 0.745 0.585 -2.140 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.811 1.940 -2.261 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.418 2.906 -1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.632 2.352 -0.538 1.00 0.00 H new ATOM 242 N PHE A 421 2.548 -1.125 -1.968 1.00 0.00 N ATOM 243 CA PHE A 421 3.433 -2.275 -1.819 1.00 0.00 C ATOM 244 C PHE A 421 4.456 -2.324 -2.950 1.00 0.00 C ATOM 245 O PHE A 421 4.148 -2.752 -4.063 1.00 0.00 O ATOM 246 CB PHE A 421 2.619 -3.571 -1.796 1.00 0.00 C ATOM 247 CG PHE A 421 1.628 -3.636 -0.670 1.00 0.00 C ATOM 248 CD1 PHE A 421 1.994 -4.151 0.563 1.00 0.00 C ATOM 249 CD2 PHE A 421 0.330 -3.183 -0.844 1.00 0.00 C ATOM 250 CE1 PHE A 421 1.084 -4.214 1.601 1.00 0.00 C ATOM 251 CE2 PHE A 421 -0.584 -3.242 0.191 1.00 0.00 C ATOM 252 CZ PHE A 421 -0.207 -3.757 1.415 1.00 0.00 C ATOM 0 H PHE A 421 2.204 -0.978 -2.917 1.00 0.00 H new ATOM 0 HA PHE A 421 3.967 -2.172 -0.874 1.00 0.00 H new ATOM 0 HB2 PHE A 421 2.089 -3.674 -2.743 1.00 0.00 H new ATOM 0 HB3 PHE A 421 3.301 -4.418 -1.719 1.00 0.00 H new ATOM 0 HD1 PHE A 421 3.002 -4.507 0.715 1.00 0.00 H new ATOM 0 HD2 PHE A 421 0.029 -2.779 -1.799 1.00 0.00 H new ATOM 0 HE1 PHE A 421 1.381 -4.620 2.557 1.00 0.00 H new ATOM 0 HE2 PHE A 421 -1.593 -2.885 0.042 1.00 0.00 H new ATOM 0 HZ PHE A 421 -0.919 -3.803 2.226 1.00 0.00 H new ATOM 262 N ILE A 422 5.675 -1.882 -2.656 1.00 0.00 N ATOM 263 CA ILE A 422 6.744 -1.876 -3.647 1.00 0.00 C ATOM 264 C ILE A 422 6.918 -3.254 -4.276 1.00 0.00 C ATOM 265 O ILE A 422 7.326 -3.373 -5.431 1.00 0.00 O ATOM 266 CB ILE A 422 8.083 -1.434 -3.027 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.948 -0.040 -2.410 1.00 0.00 C ATOM 268 CG2 ILE A 422 9.183 -1.450 -4.077 1.00 0.00 C ATOM 269 CD1 ILE A 422 9.130 0.358 -1.554 1.00 0.00 C ATOM 0 H ILE A 422 5.946 -1.524 -1.740 1.00 0.00 H new ATOM 0 HA ILE A 422 6.456 -1.161 -4.418 1.00 0.00 H new ATOM 0 HB ILE A 422 8.351 -2.136 -2.237 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.825 0.692 -3.208 1.00 0.00 H new ATOM 0 HG13 ILE A 422 7.043 -0.006 -1.804 1.00 0.00 H new ATOM 0 HG21 ILE A 422 10.123 -1.135 -3.624 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.292 -2.459 -4.475 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.924 -0.767 -4.886 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.966 1.357 -1.149 1.00 0.00 H new ATOM 0 HD12 ILE A 422 9.241 -0.352 -0.734 1.00 0.00 H new ATOM 0 HD13 ILE A 422 10.036 0.356 -2.161 1.00 0.00 H new ATOM 281 N ARG A 423 6.606 -4.293 -3.508 1.00 0.00 N ATOM 282 CA ARG A 423 6.727 -5.663 -3.990 1.00 0.00 C ATOM 283 C ARG A 423 5.462 -6.096 -4.725 1.00 0.00 C ATOM 284 O ARG A 423 4.439 -5.411 -4.679 1.00 0.00 O ATOM 285 CB ARG A 423 7.003 -6.614 -2.824 1.00 0.00 C ATOM 286 CG ARG A 423 8.380 -6.436 -2.206 1.00 0.00 C ATOM 287 CD ARG A 423 8.656 -7.494 -1.149 1.00 0.00 C ATOM 288 NE ARG A 423 10.003 -7.376 -0.596 1.00 0.00 N ATOM 289 CZ ARG A 423 10.473 -8.160 0.368 1.00 0.00 C ATOM 290 NH1 ARG A 423 9.709 -9.114 0.883 1.00 0.00 N ATOM 291 NH2 ARG A 423 11.710 -7.992 0.818 1.00 0.00 N ATOM 0 H ARG A 423 6.268 -4.212 -2.549 1.00 0.00 H new ATOM 0 HA ARG A 423 7.563 -5.703 -4.688 1.00 0.00 H new ATOM 0 HB2 ARG A 423 6.246 -6.461 -2.055 1.00 0.00 H new ATOM 0 HB3 ARG A 423 6.900 -7.642 -3.172 1.00 0.00 H new ATOM 0 HG2 ARG A 423 9.140 -6.492 -2.985 1.00 0.00 H new ATOM 0 HG3 ARG A 423 8.454 -5.445 -1.759 1.00 0.00 H new ATOM 0 HD2 ARG A 423 7.925 -7.403 -0.346 1.00 0.00 H new ATOM 0 HD3 ARG A 423 8.529 -8.485 -1.586 1.00 0.00 H new ATOM 0 HE ARG A 423 10.616 -6.652 -0.971 1.00 0.00 H new ATOM 0 HH11 ARG A 423 8.758 -9.247 0.539 1.00 0.00 H new ATOM 0 HH12 ARG A 423 10.072 -9.715 1.623 1.00 0.00 H new ATOM 0 HH21 ARG A 423 12.301 -7.260 0.424 1.00 0.00 H new ATOM 0 HH22 ARG A 423 12.070 -8.595 1.558 1.00 0.00 H new ATOM 305 N LYS A 424 5.537 -7.236 -5.403 1.00 0.00 N ATOM 306 CA LYS A 424 4.399 -7.761 -6.147 1.00 0.00 C ATOM 307 C LYS A 424 3.857 -9.027 -5.491 1.00 0.00 C ATOM 308 O LYS A 424 3.269 -9.879 -6.157 1.00 0.00 O ATOM 309 CB LYS A 424 4.802 -8.056 -7.594 1.00 0.00 C ATOM 310 CG LYS A 424 3.622 -8.154 -8.546 1.00 0.00 C ATOM 311 CD LYS A 424 3.941 -9.037 -9.740 1.00 0.00 C ATOM 312 CE LYS A 424 2.889 -8.903 -10.830 1.00 0.00 C ATOM 313 NZ LYS A 424 3.334 -9.520 -12.110 1.00 0.00 N ATOM 0 H LYS A 424 6.376 -7.815 -5.452 1.00 0.00 H new ATOM 0 HA LYS A 424 3.613 -7.005 -6.142 1.00 0.00 H new ATOM 0 HB2 LYS A 424 5.475 -7.272 -7.942 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.360 -8.992 -7.623 1.00 0.00 H new ATOM 0 HG2 LYS A 424 2.758 -8.555 -8.016 1.00 0.00 H new ATOM 0 HG3 LYS A 424 3.349 -7.157 -8.892 1.00 0.00 H new ATOM 0 HD2 LYS A 424 4.918 -8.769 -10.141 1.00 0.00 H new ATOM 0 HD3 LYS A 424 4.003 -10.077 -9.419 1.00 0.00 H new ATOM 0 HE2 LYS A 424 1.964 -9.376 -10.501 1.00 0.00 H new ATOM 0 HE3 LYS A 424 2.668 -7.848 -10.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 2.589 -9.408 -12.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 4.203 -9.052 -12.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 3.521 -10.532 -11.961 1.00 0.00 H new ATOM 327 N SER A 425 4.059 -9.143 -4.183 1.00 0.00 N ATOM 328 CA SER A 425 3.593 -10.306 -3.437 1.00 0.00 C ATOM 329 C SER A 425 2.712 -9.883 -2.266 1.00 0.00 C ATOM 330 O SER A 425 1.610 -10.402 -2.084 1.00 0.00 O ATOM 331 CB SER A 425 4.782 -11.122 -2.927 1.00 0.00 C ATOM 332 OG SER A 425 5.555 -10.374 -2.004 1.00 0.00 O ATOM 0 H SER A 425 4.543 -8.445 -3.617 1.00 0.00 H new ATOM 0 HA SER A 425 3.000 -10.925 -4.111 1.00 0.00 H new ATOM 0 HB2 SER A 425 4.423 -12.034 -2.451 1.00 0.00 H new ATOM 0 HB3 SER A 425 5.406 -11.425 -3.767 1.00 0.00 H new ATOM 0 HG SER A 425 6.308 -10.918 -1.691 1.00 0.00 H new ATOM 338 N HIS A 426 3.205 -8.937 -1.473 1.00 0.00 N ATOM 339 CA HIS A 426 2.464 -8.443 -0.319 1.00 0.00 C ATOM 340 C HIS A 426 1.122 -7.856 -0.746 1.00 0.00 C ATOM 341 O HIS A 426 0.123 -7.985 -0.039 1.00 0.00 O ATOM 342 CB HIS A 426 3.282 -7.389 0.427 1.00 0.00 C ATOM 343 CG HIS A 426 2.830 -7.166 1.837 1.00 0.00 C ATOM 344 ND1 HIS A 426 3.493 -6.338 2.718 1.00 0.00 N ATOM 345 CD2 HIS A 426 1.774 -7.669 2.518 1.00 0.00 C ATOM 346 CE1 HIS A 426 2.865 -6.342 3.880 1.00 0.00 C ATOM 347 NE2 HIS A 426 1.817 -7.141 3.785 1.00 0.00 N ATOM 0 H HIS A 426 4.115 -8.497 -1.609 1.00 0.00 H new ATOM 0 HA HIS A 426 2.277 -9.284 0.348 1.00 0.00 H new ATOM 0 HB2 HIS A 426 4.329 -7.692 0.434 1.00 0.00 H new ATOM 0 HB3 HIS A 426 3.226 -6.446 -0.117 1.00 0.00 H new ATOM 0 HD2 HIS A 426 1.035 -8.358 2.136 1.00 0.00 H new ATOM 0 HE1 HIS A 426 3.158 -5.787 4.759 1.00 0.00 H new ATOM 0 HE2 HIS A 426 1.149 -7.334 4.531 1.00 0.00 H new ATOM 355 N PHE A 427 1.108 -7.208 -1.906 1.00 0.00 N ATOM 356 CA PHE A 427 -0.110 -6.599 -2.427 1.00 0.00 C ATOM 357 C PHE A 427 -1.187 -7.653 -2.665 1.00 0.00 C ATOM 358 O PHE A 427 -2.287 -7.567 -2.117 1.00 0.00 O ATOM 359 CB PHE A 427 0.184 -5.852 -3.729 1.00 0.00 C ATOM 360 CG PHE A 427 -1.049 -5.353 -4.427 1.00 0.00 C ATOM 361 CD1 PHE A 427 -1.859 -4.398 -3.833 1.00 0.00 C ATOM 362 CD2 PHE A 427 -1.399 -5.840 -5.676 1.00 0.00 C ATOM 363 CE1 PHE A 427 -2.995 -3.939 -4.472 1.00 0.00 C ATOM 364 CE2 PHE A 427 -2.534 -5.384 -6.320 1.00 0.00 C ATOM 365 CZ PHE A 427 -3.332 -4.431 -5.718 1.00 0.00 C ATOM 0 H PHE A 427 1.927 -7.091 -2.503 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.477 -5.891 -1.685 1.00 0.00 H new ATOM 0 HB2 PHE A 427 0.837 -5.006 -3.513 1.00 0.00 H new ATOM 0 HB3 PHE A 427 0.730 -6.513 -4.402 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.599 -4.008 -2.860 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -0.778 -6.584 -6.152 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.619 -3.196 -3.998 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -2.796 -5.773 -7.293 1.00 0.00 H new ATOM 0 HZ PHE A 427 -4.218 -4.071 -6.220 1.00 0.00 H new ATOM 375 N ILE A 428 -0.863 -8.647 -3.485 1.00 0.00 N ATOM 376 CA ILE A 428 -1.802 -9.718 -3.795 1.00 0.00 C ATOM 377 C ILE A 428 -2.370 -10.337 -2.522 1.00 0.00 C ATOM 378 O ILE A 428 -3.585 -10.458 -2.366 1.00 0.00 O ATOM 379 CB ILE A 428 -1.137 -10.823 -4.637 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.584 -10.239 -5.939 1.00 0.00 C ATOM 381 CG2 ILE A 428 -2.132 -11.936 -4.930 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.188 -11.240 -6.770 1.00 0.00 C ATOM 0 H ILE A 428 0.042 -8.733 -3.947 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.612 -9.271 -4.371 1.00 0.00 H new ATOM 0 HB ILE A 428 -0.308 -11.244 -4.068 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -1.410 -9.847 -6.532 1.00 0.00 H new ATOM 0 HG13 ILE A 428 0.066 -9.397 -5.703 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.648 -12.710 -5.526 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.483 -12.367 -3.992 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -2.980 -11.530 -5.482 1.00 0.00 H new ATOM 0 HD11 ILE A 428 0.550 -10.757 -7.678 1.00 0.00 H new ATOM 0 HD12 ILE A 428 1.035 -11.614 -6.195 1.00 0.00 H new ATOM 0 HD13 ILE A 428 -0.464 -12.071 -7.037 1.00 0.00 H new ATOM 394 N THR A 429 -1.482 -10.726 -1.613 1.00 0.00 N ATOM 395 CA THR A 429 -1.894 -11.332 -0.353 1.00 0.00 C ATOM 396 C THR A 429 -2.659 -10.336 0.512 1.00 0.00 C ATOM 397 O THR A 429 -3.473 -10.724 1.350 1.00 0.00 O ATOM 398 CB THR A 429 -0.683 -11.858 0.440 1.00 0.00 C ATOM 399 OG1 THR A 429 0.011 -12.849 -0.326 1.00 0.00 O ATOM 400 CG2 THR A 429 -1.123 -12.454 1.768 1.00 0.00 C ATOM 0 H THR A 429 -0.473 -10.632 -1.726 1.00 0.00 H new ATOM 0 HA THR A 429 -2.546 -12.169 -0.603 1.00 0.00 H new ATOM 0 HB THR A 429 -0.016 -11.020 0.639 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.781 -13.177 0.184 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.250 -12.819 2.310 1.00 0.00 H new ATOM 0 HG22 THR A 429 -1.625 -11.690 2.361 1.00 0.00 H new ATOM 0 HG23 THR A 429 -1.809 -13.281 1.586 1.00 0.00 H new ATOM 408 N HIS A 430 -2.392 -9.051 0.302 1.00 0.00 N ATOM 409 CA HIS A 430 -3.057 -7.999 1.063 1.00 0.00 C ATOM 410 C HIS A 430 -4.489 -7.797 0.574 1.00 0.00 C ATOM 411 O HIS A 430 -5.321 -7.231 1.282 1.00 0.00 O ATOM 412 CB HIS A 430 -2.278 -6.688 0.949 1.00 0.00 C ATOM 413 CG HIS A 430 -2.970 -5.523 1.586 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.025 -5.335 2.951 1.00 0.00 N ATOM 415 CD2 HIS A 430 -3.637 -4.480 1.038 1.00 0.00 C ATOM 416 CE1 HIS A 430 -3.697 -4.229 3.215 1.00 0.00 C ATOM 417 NE2 HIS A 430 -4.079 -3.691 2.071 1.00 0.00 N ATOM 0 H HIS A 430 -1.721 -8.713 -0.388 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.088 -8.305 2.109 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -1.299 -6.815 1.411 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -2.107 -6.467 -0.105 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -3.792 -4.302 -0.016 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -3.900 -3.832 4.199 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -4.615 -2.829 1.971 1.00 0.00 H new ATOM 425 N GLU A 431 -4.766 -8.264 -0.639 1.00 0.00 N ATOM 426 CA GLU A 431 -6.097 -8.133 -1.221 1.00 0.00 C ATOM 427 C GLU A 431 -7.041 -9.195 -0.664 1.00 0.00 C ATOM 428 O GLU A 431 -8.260 -9.025 -0.679 1.00 0.00 O ATOM 429 CB GLU A 431 -6.024 -8.248 -2.745 1.00 0.00 C ATOM 430 CG GLU A 431 -7.066 -7.411 -3.469 1.00 0.00 C ATOM 431 CD GLU A 431 -7.417 -7.970 -4.834 1.00 0.00 C ATOM 432 OE1 GLU A 431 -6.633 -7.755 -5.782 1.00 0.00 O ATOM 433 OE2 GLU A 431 -8.476 -8.621 -4.955 1.00 0.00 O ATOM 0 H GLU A 431 -4.088 -8.736 -1.237 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.487 -7.150 -0.956 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -5.031 -7.944 -3.077 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -6.149 -9.293 -3.029 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -7.969 -7.355 -2.860 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -6.694 -6.393 -3.582 1.00 0.00 H new ATOM 440 N ARG A 432 -6.469 -10.289 -0.174 1.00 0.00 N ATOM 441 CA ARG A 432 -7.258 -11.379 0.385 1.00 0.00 C ATOM 442 C ARG A 432 -8.111 -10.889 1.552 1.00 0.00 C ATOM 443 O ARG A 432 -9.299 -11.204 1.640 1.00 0.00 O ATOM 444 CB ARG A 432 -6.344 -12.514 0.850 1.00 0.00 C ATOM 445 CG ARG A 432 -5.404 -13.021 -0.232 1.00 0.00 C ATOM 446 CD ARG A 432 -5.058 -14.487 -0.027 1.00 0.00 C ATOM 447 NE ARG A 432 -4.140 -14.682 1.093 1.00 0.00 N ATOM 448 CZ ARG A 432 -3.719 -15.874 1.499 1.00 0.00 C ATOM 449 NH1 ARG A 432 -4.130 -16.972 0.881 1.00 0.00 N ATOM 450 NH2 ARG A 432 -2.884 -15.969 2.526 1.00 0.00 N ATOM 0 H ARG A 432 -5.461 -10.444 -0.153 1.00 0.00 H new ATOM 0 HA ARG A 432 -7.920 -11.752 -0.396 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.754 -12.169 1.700 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -6.958 -13.342 1.203 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -5.868 -12.889 -1.210 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -4.490 -12.427 -0.230 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -5.972 -15.054 0.151 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -4.609 -14.884 -0.937 1.00 0.00 H new ATOM 0 HE ARG A 432 -3.804 -13.857 1.590 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -4.772 -16.903 0.091 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -3.805 -17.886 1.195 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -2.565 -15.126 3.004 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -2.561 -16.885 2.838 1.00 0.00 H new ATOM 464 N ILE A 433 -7.498 -10.119 2.444 1.00 0.00 N ATOM 465 CA ILE A 433 -8.201 -9.585 3.604 1.00 0.00 C ATOM 466 C ILE A 433 -9.489 -8.881 3.190 1.00 0.00 C ATOM 467 O ILE A 433 -10.462 -8.850 3.944 1.00 0.00 O ATOM 468 CB ILE A 433 -7.320 -8.598 4.391 1.00 0.00 C ATOM 469 CG1 ILE A 433 -7.972 -8.257 5.733 1.00 0.00 C ATOM 470 CG2 ILE A 433 -7.080 -7.336 3.577 1.00 0.00 C ATOM 471 CD1 ILE A 433 -7.137 -7.335 6.593 1.00 0.00 C ATOM 0 H ILE A 433 -6.516 -9.851 2.386 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.443 -10.433 4.244 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.357 -9.070 4.585 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -8.940 -7.792 5.549 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -8.161 -9.180 6.281 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -6.456 -6.648 4.147 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -6.578 -7.594 2.645 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -8.035 -6.859 3.355 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -7.661 -7.136 7.528 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -6.178 -7.807 6.807 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -6.970 -6.397 6.064 1.00 0.00 H new ATOM 483 N HIS A 434 -9.489 -8.318 1.986 1.00 0.00 N ATOM 484 CA HIS A 434 -10.659 -7.616 1.470 1.00 0.00 C ATOM 485 C HIS A 434 -11.585 -8.575 0.728 1.00 0.00 C ATOM 486 O HIS A 434 -12.729 -8.788 1.131 1.00 0.00 O ATOM 487 CB HIS A 434 -10.229 -6.481 0.539 1.00 0.00 C ATOM 488 CG HIS A 434 -9.292 -5.504 1.179 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.601 -4.807 2.328 1.00 0.00 N ATOM 490 CD2 HIS A 434 -8.046 -5.110 0.826 1.00 0.00 C ATOM 491 CE1 HIS A 434 -8.587 -4.025 2.653 1.00 0.00 C ATOM 492 NE2 HIS A 434 -7.630 -4.191 1.757 1.00 0.00 N ATOM 0 H HIS A 434 -8.692 -8.334 1.349 1.00 0.00 H new ATOM 0 HA HIS A 434 -11.203 -7.196 2.316 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -9.750 -6.907 -0.343 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -11.116 -5.949 0.194 1.00 0.00 H new ATOM 0 HD1 HIS A 434 -10.476 -4.883 2.846 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -7.484 -5.455 -0.029 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -8.547 -3.363 3.505 1.00 0.00 H new