USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 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 80:sc= 0.721 USER MOD Set 1.2: A 417 CYS SG : rot -57:sc= 1.24 USER MOD Set 1.3: A 419 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 430 HIS : no HD1:sc= -0.526 K(o=1.4,f=-4.5!) USER MOD Set 1.5: A 434 HIS : no HD1:sc= -0.0415 X(o=1.4,f=1.3) USER MOD Single : A 410 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 412 TYR OH : rot 180:sc= -0.328 USER MOD Single : A 415 THR OG1 : rot 180:sc= 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 USER MOD Single : A 426 HIS : no HD1:sc= -0.492 X(o=-0.49,f=-0.0024) USER MOD Single : A 429 THR OG1 : rot 86:sc= 0.0435 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.830 5.748 -7.370 1.00 0.00 N ATOM 82 CA LYS A 410 3.959 4.728 -6.336 1.00 0.00 C ATOM 83 C LYS A 410 3.614 3.348 -6.886 1.00 0.00 C ATOM 84 O LYS A 410 2.955 3.211 -7.917 1.00 0.00 O ATOM 85 CB LYS A 410 3.050 5.058 -5.150 1.00 0.00 C ATOM 86 CG LYS A 410 3.713 5.934 -4.100 1.00 0.00 C ATOM 87 CD LYS A 410 2.855 6.054 -2.852 1.00 0.00 C ATOM 88 CE LYS A 410 1.815 7.155 -2.995 1.00 0.00 C ATOM 89 NZ LYS A 410 0.983 7.295 -1.768 1.00 0.00 N ATOM 0 HA LYS A 410 4.996 4.716 -6.000 1.00 0.00 H new ATOM 0 HB2 LYS A 410 2.155 5.560 -5.518 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.725 4.129 -4.683 1.00 0.00 H new ATOM 0 HG2 LYS A 410 4.684 5.515 -3.836 1.00 0.00 H new ATOM 0 HG3 LYS A 410 3.895 6.926 -4.514 1.00 0.00 H new ATOM 0 HD2 LYS A 410 2.357 5.104 -2.659 1.00 0.00 H new ATOM 0 HD3 LYS A 410 3.490 6.262 -1.991 1.00 0.00 H new ATOM 0 HE2 LYS A 410 2.314 8.101 -3.205 1.00 0.00 H new ATOM 0 HE3 LYS A 410 1.171 6.938 -3.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 0.287 8.055 -1.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 0.487 6.400 -1.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 1.594 7.527 -0.959 1.00 0.00 H new ATOM 103 N PRO A 411 4.066 2.300 -6.182 1.00 0.00 N ATOM 104 CA PRO A 411 3.816 0.911 -6.581 1.00 0.00 C ATOM 105 C PRO A 411 2.352 0.516 -6.415 1.00 0.00 C ATOM 106 O PRO A 411 1.485 1.371 -6.232 1.00 0.00 O ATOM 107 CB PRO A 411 4.700 0.103 -5.627 1.00 0.00 C ATOM 108 CG PRO A 411 4.861 0.975 -4.430 1.00 0.00 C ATOM 109 CD PRO A 411 4.858 2.389 -4.944 1.00 0.00 C ATOM 0 HA PRO A 411 4.038 0.743 -7.635 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.234 -0.847 -5.365 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.664 -0.129 -6.081 1.00 0.00 H new ATOM 0 HG2 PRO A 411 4.050 0.816 -3.720 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.791 0.752 -3.907 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.408 3.076 -4.227 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.869 2.748 -5.138 1.00 0.00 H new ATOM 117 N TYR A 412 2.085 -0.784 -6.479 1.00 0.00 N ATOM 118 CA TYR A 412 0.725 -1.292 -6.338 1.00 0.00 C ATOM 119 C TYR A 412 0.054 -0.714 -5.096 1.00 0.00 C ATOM 120 O TYR A 412 0.368 -1.100 -3.970 1.00 0.00 O ATOM 121 CB TYR A 412 0.735 -2.820 -6.262 1.00 0.00 C ATOM 122 CG TYR A 412 1.525 -3.476 -7.371 1.00 0.00 C ATOM 123 CD1 TYR A 412 0.958 -3.692 -8.621 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.840 -3.879 -7.170 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.676 -4.293 -9.637 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.566 -4.479 -8.181 1.00 0.00 C ATOM 127 CZ TYR A 412 2.979 -4.684 -9.412 1.00 0.00 C ATOM 128 OH TYR A 412 3.698 -5.281 -10.423 1.00 0.00 O ATOM 0 H TYR A 412 2.791 -1.505 -6.627 1.00 0.00 H new ATOM 0 HA TYR A 412 0.155 -0.982 -7.214 1.00 0.00 H new ATOM 0 HB2 TYR A 412 1.151 -3.125 -5.302 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.292 -3.184 -6.295 1.00 0.00 H new ATOM 0 HD1 TYR A 412 -0.062 -3.385 -8.802 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.302 -3.720 -6.207 1.00 0.00 H new ATOM 0 HE1 TYR A 412 1.219 -4.456 -10.602 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.587 -4.786 -8.008 1.00 0.00 H new ATOM 0 HH TYR A 412 4.599 -5.494 -10.102 1.00 0.00 H new ATOM 138 N VAL A 413 -0.873 0.214 -5.310 1.00 0.00 N ATOM 139 CA VAL A 413 -1.592 0.845 -4.209 1.00 0.00 C ATOM 140 C VAL A 413 -2.996 0.271 -4.069 1.00 0.00 C ATOM 141 O VAL A 413 -3.732 0.152 -5.049 1.00 0.00 O ATOM 142 CB VAL A 413 -1.690 2.370 -4.404 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.439 3.010 -3.246 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.303 2.978 -4.554 1.00 0.00 C ATOM 0 H VAL A 413 -1.144 0.546 -6.236 1.00 0.00 H new ATOM 0 HA VAL A 413 -1.026 0.637 -3.301 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.249 2.566 -5.319 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.498 4.087 -3.402 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.446 2.596 -3.191 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -1.911 2.806 -2.314 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.391 4.056 -4.691 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.283 2.773 -3.658 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.194 2.542 -5.421 1.00 0.00 H new ATOM 154 N CYS A 414 -3.364 -0.085 -2.842 1.00 0.00 N ATOM 155 CA CYS A 414 -4.681 -0.648 -2.571 1.00 0.00 C ATOM 156 C CYS A 414 -5.777 0.380 -2.838 1.00 0.00 C ATOM 157 O CYS A 414 -5.743 1.492 -2.311 1.00 0.00 O ATOM 158 CB CYS A 414 -4.764 -1.133 -1.122 1.00 0.00 C ATOM 159 SG CYS A 414 -6.047 -2.393 -0.832 1.00 0.00 S ATOM 0 H CYS A 414 -2.768 0.007 -2.020 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.831 -1.496 -3.240 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -3.796 -1.542 -0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.957 -0.278 -0.474 1.00 0.00 H new ATOM 0 HG CYS A 414 -5.609 -3.555 -1.216 1.00 0.00 H new ATOM 164 N THR A 415 -6.750 -0.001 -3.660 1.00 0.00 N ATOM 165 CA THR A 415 -7.856 0.886 -3.998 1.00 0.00 C ATOM 166 C THR A 415 -9.063 0.626 -3.104 1.00 0.00 C ATOM 167 O THR A 415 -10.204 0.853 -3.505 1.00 0.00 O ATOM 168 CB THR A 415 -8.277 0.723 -5.471 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.504 -0.660 -5.765 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.211 1.278 -6.403 1.00 0.00 C ATOM 0 H THR A 415 -6.794 -0.918 -4.104 1.00 0.00 H new ATOM 0 HA THR A 415 -7.503 1.905 -3.839 1.00 0.00 H new ATOM 0 HB THR A 415 -9.199 1.283 -5.627 1.00 0.00 H new ATOM 0 HG1 THR A 415 -8.773 -0.755 -6.703 1.00 0.00 H new ATOM 0 HG21 THR A 415 -7.531 1.152 -7.437 1.00 0.00 H new ATOM 0 HG22 THR A 415 -7.063 2.338 -6.196 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.275 0.743 -6.245 1.00 0.00 H new ATOM 178 N GLU A 416 -8.804 0.148 -1.891 1.00 0.00 N ATOM 179 CA GLU A 416 -9.871 -0.143 -0.941 1.00 0.00 C ATOM 180 C GLU A 416 -9.583 0.499 0.413 1.00 0.00 C ATOM 181 O GLU A 416 -10.462 1.109 1.023 1.00 0.00 O ATOM 182 CB GLU A 416 -10.038 -1.655 -0.776 1.00 0.00 C ATOM 183 CG GLU A 416 -11.157 -2.043 0.176 1.00 0.00 C ATOM 184 CD GLU A 416 -12.487 -1.420 -0.201 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.972 -1.688 -1.320 1.00 0.00 O ATOM 186 OE2 GLU A 416 -13.042 -0.663 0.623 1.00 0.00 O ATOM 0 H GLU A 416 -7.865 -0.046 -1.543 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.797 0.277 -1.333 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -10.232 -2.099 -1.752 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -9.101 -2.078 -0.414 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -11.259 -3.128 0.188 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -10.891 -1.737 1.188 1.00 0.00 H new ATOM 193 N CYS A 417 -8.347 0.355 0.879 1.00 0.00 N ATOM 194 CA CYS A 417 -7.942 0.919 2.161 1.00 0.00 C ATOM 195 C CYS A 417 -6.899 2.016 1.968 1.00 0.00 C ATOM 196 O CYS A 417 -6.798 2.940 2.774 1.00 0.00 O ATOM 197 CB CYS A 417 -7.383 -0.177 3.070 1.00 0.00 C ATOM 198 SG CYS A 417 -5.841 -0.932 2.462 1.00 0.00 S ATOM 0 H CYS A 417 -7.608 -0.148 0.388 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.822 1.358 2.631 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -7.204 0.243 4.060 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -8.136 -0.957 3.186 1.00 0.00 H new ATOM 0 HG CYS A 417 -6.037 -1.423 1.274 1.00 0.00 H new ATOM 203 N GLY A 418 -6.126 1.907 0.892 1.00 0.00 N ATOM 204 CA GLY A 418 -5.101 2.896 0.611 1.00 0.00 C ATOM 205 C GLY A 418 -3.755 2.519 1.198 1.00 0.00 C ATOM 206 O GLY A 418 -3.407 2.948 2.298 1.00 0.00 O ATOM 0 H GLY A 418 -6.191 1.152 0.210 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -5.003 3.016 -0.468 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.412 3.861 1.012 1.00 0.00 H new ATOM 210 N LYS A 419 -2.997 1.711 0.465 1.00 0.00 N ATOM 211 CA LYS A 419 -1.681 1.275 0.918 1.00 0.00 C ATOM 212 C LYS A 419 -0.812 0.850 -0.261 1.00 0.00 C ATOM 213 O LYS A 419 -1.222 0.030 -1.082 1.00 0.00 O ATOM 214 CB LYS A 419 -1.819 0.116 1.908 1.00 0.00 C ATOM 215 CG LYS A 419 -1.951 0.562 3.354 1.00 0.00 C ATOM 216 CD LYS A 419 -1.825 -0.609 4.313 1.00 0.00 C ATOM 217 CE LYS A 419 -3.186 -1.192 4.663 1.00 0.00 C ATOM 218 NZ LYS A 419 -3.134 -2.017 5.901 1.00 0.00 N ATOM 0 H LYS A 419 -3.272 1.344 -0.446 1.00 0.00 H new ATOM 0 HA LYS A 419 -1.199 2.116 1.416 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.692 -0.478 1.639 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -0.950 -0.535 1.816 1.00 0.00 H new ATOM 0 HG2 LYS A 419 -1.183 1.302 3.579 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -2.915 1.050 3.499 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -1.201 -1.382 3.865 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -1.323 -0.282 5.224 1.00 0.00 H new ATOM 0 HE2 LYS A 419 -3.904 -0.383 4.796 1.00 0.00 H new ATOM 0 HE3 LYS A 419 -3.543 -1.803 3.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 -4.081 -2.396 6.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 -2.468 -2.804 5.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 -2.817 -1.428 6.698 1.00 0.00 H new ATOM 232 N ALA A 420 0.389 1.412 -0.338 1.00 0.00 N ATOM 233 CA ALA A 420 1.317 1.088 -1.415 1.00 0.00 C ATOM 234 C ALA A 420 2.146 -0.145 -1.073 1.00 0.00 C ATOM 235 O ALA A 420 2.525 -0.350 0.080 1.00 0.00 O ATOM 236 CB ALA A 420 2.226 2.274 -1.703 1.00 0.00 C ATOM 0 H ALA A 420 0.743 2.094 0.333 1.00 0.00 H new ATOM 0 HA ALA A 420 0.734 0.865 -2.309 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.914 2.018 -2.509 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.622 3.132 -2.000 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.794 2.523 -0.807 1.00 0.00 H new ATOM 242 N PHE A 421 2.422 -0.965 -2.082 1.00 0.00 N ATOM 243 CA PHE A 421 3.205 -2.179 -1.888 1.00 0.00 C ATOM 244 C PHE A 421 4.288 -2.305 -2.955 1.00 0.00 C ATOM 245 O PHE A 421 4.018 -2.720 -4.083 1.00 0.00 O ATOM 246 CB PHE A 421 2.295 -3.409 -1.922 1.00 0.00 C ATOM 247 CG PHE A 421 1.302 -3.451 -0.796 1.00 0.00 C ATOM 248 CD1 PHE A 421 0.110 -2.749 -0.879 1.00 0.00 C ATOM 249 CD2 PHE A 421 1.560 -4.192 0.346 1.00 0.00 C ATOM 250 CE1 PHE A 421 -0.805 -2.785 0.156 1.00 0.00 C ATOM 251 CE2 PHE A 421 0.648 -4.232 1.384 1.00 0.00 C ATOM 252 CZ PHE A 421 -0.536 -3.529 1.289 1.00 0.00 C ATOM 0 H PHE A 421 2.115 -0.810 -3.042 1.00 0.00 H new ATOM 0 HA PHE A 421 3.687 -2.118 -0.912 1.00 0.00 H new ATOM 0 HB2 PHE A 421 1.758 -3.428 -2.870 1.00 0.00 H new ATOM 0 HB3 PHE A 421 2.911 -4.308 -1.887 1.00 0.00 H new ATOM 0 HD1 PHE A 421 -0.106 -2.167 -1.763 1.00 0.00 H new ATOM 0 HD2 PHE A 421 2.484 -4.745 0.426 1.00 0.00 H new ATOM 0 HE1 PHE A 421 -1.730 -2.232 0.079 1.00 0.00 H new ATOM 0 HE2 PHE A 421 0.862 -4.813 2.269 1.00 0.00 H new ATOM 0 HZ PHE A 421 -1.251 -3.560 2.098 1.00 0.00 H new ATOM 262 N ILE A 422 5.514 -1.944 -2.591 1.00 0.00 N ATOM 263 CA ILE A 422 6.638 -2.016 -3.516 1.00 0.00 C ATOM 264 C ILE A 422 6.827 -3.435 -4.041 1.00 0.00 C ATOM 265 O ILE A 422 7.276 -3.636 -5.169 1.00 0.00 O ATOM 266 CB ILE A 422 7.946 -1.547 -2.851 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.786 -0.126 -2.308 1.00 0.00 C ATOM 268 CG2 ILE A 422 9.098 -1.616 -3.842 1.00 0.00 C ATOM 269 CD1 ILE A 422 8.894 0.289 -1.366 1.00 0.00 C ATOM 0 H ILE A 422 5.754 -1.599 -1.662 1.00 0.00 H new ATOM 0 HA ILE A 422 6.405 -1.351 -4.348 1.00 0.00 H new ATOM 0 HB ILE A 422 8.171 -2.211 -2.016 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.751 0.572 -3.144 1.00 0.00 H new ATOM 0 HG13 ILE A 422 6.831 -0.050 -1.789 1.00 0.00 H new ATOM 0 HG21 ILE A 422 10.015 -1.282 -3.357 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.222 -2.643 -4.184 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.883 -0.973 -4.695 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.715 1.307 -1.020 1.00 0.00 H new ATOM 0 HD12 ILE A 422 8.916 -0.386 -0.510 1.00 0.00 H new ATOM 0 HD13 ILE A 422 9.850 0.245 -1.887 1.00 0.00 H new ATOM 281 N ARG A 423 6.481 -4.417 -3.214 1.00 0.00 N ATOM 282 CA ARG A 423 6.613 -5.818 -3.595 1.00 0.00 C ATOM 283 C ARG A 423 5.417 -6.270 -4.428 1.00 0.00 C ATOM 284 O ARG A 423 4.328 -5.702 -4.330 1.00 0.00 O ATOM 285 CB ARG A 423 6.742 -6.697 -2.349 1.00 0.00 C ATOM 286 CG ARG A 423 7.845 -6.254 -1.403 1.00 0.00 C ATOM 287 CD ARG A 423 8.216 -7.357 -0.424 1.00 0.00 C ATOM 288 NE ARG A 423 7.357 -7.352 0.758 1.00 0.00 N ATOM 289 CZ ARG A 423 7.422 -6.427 1.709 1.00 0.00 C ATOM 290 NH1 ARG A 423 8.300 -5.438 1.619 1.00 0.00 N ATOM 291 NH2 ARG A 423 6.606 -6.491 2.754 1.00 0.00 N ATOM 0 H ARG A 423 6.107 -4.268 -2.277 1.00 0.00 H new ATOM 0 HA ARG A 423 7.514 -5.921 -4.199 1.00 0.00 H new ATOM 0 HB2 ARG A 423 5.793 -6.695 -1.813 1.00 0.00 H new ATOM 0 HB3 ARG A 423 6.931 -7.725 -2.658 1.00 0.00 H new ATOM 0 HG2 ARG A 423 8.725 -5.965 -1.978 1.00 0.00 H new ATOM 0 HG3 ARG A 423 7.521 -5.371 -0.852 1.00 0.00 H new ATOM 0 HD2 ARG A 423 8.142 -8.324 -0.922 1.00 0.00 H new ATOM 0 HD3 ARG A 423 9.255 -7.235 -0.118 1.00 0.00 H new ATOM 0 HE ARG A 423 6.670 -8.099 0.858 1.00 0.00 H new ATOM 0 HH11 ARG A 423 8.929 -5.385 0.817 1.00 0.00 H new ATOM 0 HH12 ARG A 423 8.347 -4.729 2.351 1.00 0.00 H new ATOM 0 HH21 ARG A 423 5.929 -7.251 2.827 1.00 0.00 H new ATOM 0 HH22 ARG A 423 6.656 -5.781 3.484 1.00 0.00 H new ATOM 305 N LYS A 424 5.626 -7.294 -5.247 1.00 0.00 N ATOM 306 CA LYS A 424 4.566 -7.824 -6.097 1.00 0.00 C ATOM 307 C LYS A 424 4.010 -9.125 -5.526 1.00 0.00 C ATOM 308 O LYS A 424 3.489 -9.963 -6.262 1.00 0.00 O ATOM 309 CB LYS A 424 5.091 -8.060 -7.515 1.00 0.00 C ATOM 310 CG LYS A 424 3.998 -8.106 -8.568 1.00 0.00 C ATOM 311 CD LYS A 424 4.378 -9.014 -9.727 1.00 0.00 C ATOM 312 CE LYS A 424 3.158 -9.421 -10.539 1.00 0.00 C ATOM 313 NZ LYS A 424 3.537 -10.153 -11.779 1.00 0.00 N ATOM 0 H LYS A 424 6.521 -7.775 -5.341 1.00 0.00 H new ATOM 0 HA LYS A 424 3.761 -7.090 -6.132 1.00 0.00 H new ATOM 0 HB2 LYS A 424 5.796 -7.268 -7.769 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.645 -8.999 -7.537 1.00 0.00 H new ATOM 0 HG2 LYS A 424 3.071 -8.459 -8.116 1.00 0.00 H new ATOM 0 HG3 LYS A 424 3.808 -7.099 -8.940 1.00 0.00 H new ATOM 0 HD2 LYS A 424 5.092 -8.502 -10.373 1.00 0.00 H new ATOM 0 HD3 LYS A 424 4.876 -9.905 -9.345 1.00 0.00 H new ATOM 0 HE2 LYS A 424 2.509 -10.050 -9.930 1.00 0.00 H new ATOM 0 HE3 LYS A 424 2.584 -8.533 -10.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 2.678 -10.413 -12.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 4.135 -9.544 -12.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 4.063 -11.014 -11.527 1.00 0.00 H new ATOM 327 N SER A 425 4.125 -9.286 -4.212 1.00 0.00 N ATOM 328 CA SER A 425 3.636 -10.486 -3.544 1.00 0.00 C ATOM 329 C SER A 425 2.752 -10.123 -2.354 1.00 0.00 C ATOM 330 O SER A 425 1.728 -10.762 -2.109 1.00 0.00 O ATOM 331 CB SER A 425 4.809 -11.350 -3.077 1.00 0.00 C ATOM 332 OG SER A 425 4.395 -12.285 -2.095 1.00 0.00 O ATOM 0 H SER A 425 4.552 -8.601 -3.589 1.00 0.00 H new ATOM 0 HA SER A 425 3.039 -11.052 -4.259 1.00 0.00 H new ATOM 0 HB2 SER A 425 5.237 -11.878 -3.929 1.00 0.00 H new ATOM 0 HB3 SER A 425 5.594 -10.713 -2.669 1.00 0.00 H new ATOM 0 HG SER A 425 5.162 -12.826 -1.814 1.00 0.00 H new ATOM 338 N HIS A 426 3.156 -9.093 -1.617 1.00 0.00 N ATOM 339 CA HIS A 426 2.401 -8.644 -0.453 1.00 0.00 C ATOM 340 C HIS A 426 1.080 -8.008 -0.874 1.00 0.00 C ATOM 341 O HIS A 426 0.093 -8.057 -0.139 1.00 0.00 O ATOM 342 CB HIS A 426 3.225 -7.645 0.360 1.00 0.00 C ATOM 343 CG HIS A 426 2.678 -7.393 1.732 1.00 0.00 C ATOM 344 ND1 HIS A 426 3.264 -6.526 2.629 1.00 0.00 N ATOM 345 CD2 HIS A 426 1.590 -7.900 2.358 1.00 0.00 C ATOM 346 CE1 HIS A 426 2.562 -6.511 3.748 1.00 0.00 C ATOM 347 NE2 HIS A 426 1.540 -7.337 3.609 1.00 0.00 N ATOM 0 H HIS A 426 4.001 -8.554 -1.805 1.00 0.00 H new ATOM 0 HA HIS A 426 2.183 -9.514 0.166 1.00 0.00 H new ATOM 0 HB2 HIS A 426 4.246 -8.015 0.447 1.00 0.00 H new ATOM 0 HB3 HIS A 426 3.274 -6.701 -0.182 1.00 0.00 H new ATOM 0 HD2 HIS A 426 0.891 -8.615 1.949 1.00 0.00 H new ATOM 0 HE1 HIS A 426 2.785 -5.924 4.627 1.00 0.00 H new ATOM 0 HE2 HIS A 426 0.830 -7.526 4.316 1.00 0.00 H new ATOM 355 N PHE A 427 1.068 -7.410 -2.061 1.00 0.00 N ATOM 356 CA PHE A 427 -0.131 -6.763 -2.579 1.00 0.00 C ATOM 357 C PHE A 427 -1.196 -7.796 -2.936 1.00 0.00 C ATOM 358 O PHE A 427 -2.339 -7.704 -2.488 1.00 0.00 O ATOM 359 CB PHE A 427 0.210 -5.920 -3.810 1.00 0.00 C ATOM 360 CG PHE A 427 -0.998 -5.365 -4.510 1.00 0.00 C ATOM 361 CD1 PHE A 427 -1.687 -4.285 -3.981 1.00 0.00 C ATOM 362 CD2 PHE A 427 -1.445 -5.924 -5.696 1.00 0.00 C ATOM 363 CE1 PHE A 427 -2.798 -3.772 -4.623 1.00 0.00 C ATOM 364 CE2 PHE A 427 -2.555 -5.416 -6.343 1.00 0.00 C ATOM 365 CZ PHE A 427 -3.234 -4.339 -5.805 1.00 0.00 C ATOM 0 H PHE A 427 1.876 -7.360 -2.682 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.528 -6.112 -1.800 1.00 0.00 H new ATOM 0 HB2 PHE A 427 0.856 -5.095 -3.508 1.00 0.00 H new ATOM 0 HB3 PHE A 427 0.779 -6.530 -4.512 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.352 -3.839 -3.056 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -0.920 -6.767 -6.120 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.325 -2.929 -4.201 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -2.892 -5.860 -7.268 1.00 0.00 H new ATOM 0 HZ PHE A 427 -4.103 -3.942 -6.308 1.00 0.00 H new ATOM 375 N ILE A 428 -0.812 -8.778 -3.745 1.00 0.00 N ATOM 376 CA ILE A 428 -1.732 -9.828 -4.161 1.00 0.00 C ATOM 377 C ILE A 428 -2.350 -10.528 -2.955 1.00 0.00 C ATOM 378 O ILE A 428 -3.517 -10.919 -2.980 1.00 0.00 O ATOM 379 CB ILE A 428 -1.029 -10.876 -5.044 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.412 -10.206 -6.274 1.00 0.00 C ATOM 381 CG2 ILE A 428 -2.009 -11.962 -5.461 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.389 -11.154 -7.140 1.00 0.00 C ATOM 0 H ILE A 428 0.130 -8.868 -4.125 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.519 -9.346 -4.741 1.00 0.00 H new ATOM 0 HB ILE A 428 -0.230 -11.339 -4.466 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -1.207 -9.763 -6.874 1.00 0.00 H new ATOM 0 HG13 ILE A 428 0.234 -9.391 -5.948 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.497 -12.695 -6.084 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.405 -12.455 -4.573 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -2.828 -11.516 -6.025 1.00 0.00 H new ATOM 0 HD11 ILE A 428 0.797 -10.611 -7.993 1.00 0.00 H new ATOM 0 HD12 ILE A 428 1.206 -11.578 -6.556 1.00 0.00 H new ATOM 0 HD13 ILE A 428 -0.258 -11.956 -7.496 1.00 0.00 H new ATOM 394 N THR A 429 -1.558 -10.682 -1.898 1.00 0.00 N ATOM 395 CA THR A 429 -2.026 -11.334 -0.682 1.00 0.00 C ATOM 396 C THR A 429 -2.781 -10.356 0.211 1.00 0.00 C ATOM 397 O THR A 429 -3.629 -10.756 1.009 1.00 0.00 O ATOM 398 CB THR A 429 -0.857 -11.942 0.115 1.00 0.00 C ATOM 399 OG1 THR A 429 -0.178 -12.921 -0.680 1.00 0.00 O ATOM 400 CG2 THR A 429 -1.355 -12.584 1.402 1.00 0.00 C ATOM 0 H THR A 429 -0.590 -10.364 -1.860 1.00 0.00 H new ATOM 0 HA THR A 429 -2.700 -12.133 -0.991 1.00 0.00 H new ATOM 0 HB THR A 429 -0.165 -11.139 0.371 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.495 -12.479 -1.239 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.511 -13.007 1.948 1.00 0.00 H new ATOM 0 HG22 THR A 429 -1.845 -11.831 2.018 1.00 0.00 H new ATOM 0 HG23 THR A 429 -2.065 -13.375 1.163 1.00 0.00 H new ATOM 408 N HIS A 430 -2.467 -9.072 0.071 1.00 0.00 N ATOM 409 CA HIS A 430 -3.117 -8.035 0.865 1.00 0.00 C ATOM 410 C HIS A 430 -4.577 -7.871 0.454 1.00 0.00 C ATOM 411 O HIS A 430 -5.381 -7.307 1.196 1.00 0.00 O ATOM 412 CB HIS A 430 -2.379 -6.706 0.710 1.00 0.00 C ATOM 413 CG HIS A 430 -3.052 -5.562 1.403 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.007 -5.378 2.769 1.00 0.00 N ATOM 415 CD2 HIS A 430 -3.789 -4.538 0.912 1.00 0.00 C ATOM 416 CE1 HIS A 430 -3.688 -4.292 3.088 1.00 0.00 C ATOM 417 NE2 HIS A 430 -4.173 -3.763 1.979 1.00 0.00 N ATOM 0 H HIS A 430 -1.767 -8.725 -0.584 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.084 -8.340 1.911 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -1.368 -6.814 1.103 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -2.286 -6.473 -0.351 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -4.030 -4.363 -0.126 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -3.825 -3.903 4.086 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -4.740 -2.917 1.924 1.00 0.00 H new ATOM 425 N GLU A 431 -4.912 -8.368 -0.733 1.00 0.00 N ATOM 426 CA GLU A 431 -6.275 -8.274 -1.243 1.00 0.00 C ATOM 427 C GLU A 431 -7.168 -9.336 -0.607 1.00 0.00 C ATOM 428 O GLU A 431 -8.389 -9.188 -0.560 1.00 0.00 O ATOM 429 CB GLU A 431 -6.286 -8.428 -2.765 1.00 0.00 C ATOM 430 CG GLU A 431 -7.403 -7.657 -3.447 1.00 0.00 C ATOM 431 CD GLU A 431 -8.665 -8.482 -3.611 1.00 0.00 C ATOM 432 OE1 GLU A 431 -8.558 -9.649 -4.042 1.00 0.00 O ATOM 433 OE2 GLU A 431 -9.759 -7.960 -3.309 1.00 0.00 O ATOM 0 H GLU A 431 -4.259 -8.839 -1.359 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.666 -7.291 -0.982 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -5.328 -8.092 -3.163 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -6.381 -9.485 -3.014 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -7.630 -6.764 -2.866 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -7.063 -7.322 -4.427 1.00 0.00 H new ATOM 440 N ARG A 432 -6.549 -10.406 -0.120 1.00 0.00 N ATOM 441 CA ARG A 432 -7.287 -11.494 0.511 1.00 0.00 C ATOM 442 C ARG A 432 -8.073 -10.989 1.718 1.00 0.00 C ATOM 443 O ARG A 432 -9.247 -11.318 1.888 1.00 0.00 O ATOM 444 CB ARG A 432 -6.329 -12.606 0.942 1.00 0.00 C ATOM 445 CG ARG A 432 -5.738 -13.385 -0.222 1.00 0.00 C ATOM 446 CD ARG A 432 -4.714 -14.404 0.253 1.00 0.00 C ATOM 447 NE ARG A 432 -5.346 -15.571 0.864 1.00 0.00 N ATOM 448 CZ ARG A 432 -4.737 -16.741 1.015 1.00 0.00 C ATOM 449 NH1 ARG A 432 -3.487 -16.900 0.603 1.00 0.00 N ATOM 450 NH2 ARG A 432 -5.378 -17.756 1.581 1.00 0.00 N ATOM 0 H ARG A 432 -5.539 -10.543 -0.150 1.00 0.00 H new ATOM 0 HA ARG A 432 -7.991 -11.893 -0.219 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.518 -12.170 1.525 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -6.859 -13.296 1.599 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -6.536 -13.894 -0.763 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -5.268 -12.694 -0.922 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -4.102 -14.723 -0.591 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -4.044 -13.936 0.974 1.00 0.00 H new ATOM 0 HE ARG A 432 -6.308 -15.482 1.192 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -2.990 -16.122 0.169 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -3.022 -17.800 0.720 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -6.339 -17.638 1.900 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -4.909 -18.654 1.697 1.00 0.00 H new ATOM 464 N ILE A 433 -7.417 -10.190 2.553 1.00 0.00 N ATOM 465 CA ILE A 433 -8.054 -9.641 3.743 1.00 0.00 C ATOM 466 C ILE A 433 -9.323 -8.875 3.383 1.00 0.00 C ATOM 467 O ILE A 433 -10.230 -8.734 4.204 1.00 0.00 O ATOM 468 CB ILE A 433 -7.102 -8.703 4.509 1.00 0.00 C ATOM 469 CG1 ILE A 433 -7.694 -8.344 5.873 1.00 0.00 C ATOM 470 CG2 ILE A 433 -6.830 -7.445 3.696 1.00 0.00 C ATOM 471 CD1 ILE A 433 -6.809 -7.432 6.695 1.00 0.00 C ATOM 0 H ILE A 433 -6.445 -9.909 2.427 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.311 -10.486 4.382 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.156 -9.221 4.669 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -8.661 -7.862 5.725 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -7.877 -9.261 6.433 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -6.156 -6.792 4.250 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -6.371 -7.718 2.746 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -7.768 -6.923 3.509 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -7.292 -7.219 7.649 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -5.851 -7.919 6.874 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -6.646 -6.499 6.155 1.00 0.00 H new ATOM 483 N HIS A 434 -9.382 -8.384 2.149 1.00 0.00 N ATOM 484 CA HIS A 434 -10.541 -7.635 1.679 1.00 0.00 C ATOM 485 C HIS A 434 -11.599 -8.574 1.107 1.00 0.00 C ATOM 486 O HIS A 434 -12.796 -8.293 1.175 1.00 0.00 O ATOM 487 CB HIS A 434 -10.121 -6.616 0.619 1.00 0.00 C ATOM 488 CG HIS A 434 -9.286 -5.497 1.162 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.750 -4.599 2.101 1.00 0.00 N ATOM 490 CD2 HIS A 434 -8.010 -5.134 0.895 1.00 0.00 C ATOM 491 CE1 HIS A 434 -8.795 -3.732 2.386 1.00 0.00 C ATOM 492 NE2 HIS A 434 -7.729 -4.034 1.667 1.00 0.00 N ATOM 0 H HIS A 434 -8.641 -8.492 1.457 1.00 0.00 H new ATOM 0 HA HIS A 434 -10.971 -7.107 2.530 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -9.562 -7.128 -0.164 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -11.014 -6.199 0.153 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -7.338 -5.619 0.203 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -8.873 -2.915 3.088 1.00 0.00 H new ATOM 0 HE2 HIS A 434 -6.841 -3.532 1.683 1.00 0.00 H new