USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 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 100:sc= 0.371 USER MOD Set 1.2: A 417 CYS SG : rot -53:sc= 1.25 USER MOD Set 1.3: A 430 HIS : no HD1:sc= 0.546 K(o=1.2,f=-4.2!) USER MOD Set 1.4: A 434 HIS : no HD1:sc= -0.953 K(o=1.2,f=0.61) USER MOD Single : A 410 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 412 TYR OH : rot 150:sc= -0.224 USER MOD Single : A 415 THR OG1 : rot 180:sc= 0 USER MOD Single : A 419 LYS NZ :NH3+ 142:sc= -0.128 (180deg=-0.614) USER MOD Single : A 424 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 425 SER OG : rot 180:sc= -0.183 USER MOD Single : A 426 HIS : no HD1:sc= -0.0706 X(o=-0.071,f=0) USER MOD Single : A 429 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.622 5.708 -7.574 1.00 0.00 N ATOM 82 CA LYS A 410 3.795 4.703 -6.532 1.00 0.00 C ATOM 83 C LYS A 410 3.432 3.315 -7.048 1.00 0.00 C ATOM 84 O LYS A 410 2.733 3.163 -8.050 1.00 0.00 O ATOM 85 CB LYS A 410 2.934 5.048 -5.314 1.00 0.00 C ATOM 86 CG LYS A 410 3.635 5.942 -4.306 1.00 0.00 C ATOM 87 CD LYS A 410 2.906 5.957 -2.973 1.00 0.00 C ATOM 88 CE LYS A 410 1.856 7.057 -2.925 1.00 0.00 C ATOM 89 NZ LYS A 410 1.250 7.186 -1.571 1.00 0.00 N ATOM 0 HA LYS A 410 4.845 4.698 -6.238 1.00 0.00 H new ATOM 0 HB2 LYS A 410 2.023 5.541 -5.652 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.632 4.125 -4.820 1.00 0.00 H new ATOM 0 HG2 LYS A 410 4.657 5.594 -4.159 1.00 0.00 H new ATOM 0 HG3 LYS A 410 3.697 6.957 -4.699 1.00 0.00 H new ATOM 0 HD2 LYS A 410 2.430 4.991 -2.806 1.00 0.00 H new ATOM 0 HD3 LYS A 410 3.624 6.102 -2.166 1.00 0.00 H new ATOM 0 HE2 LYS A 410 2.310 8.006 -3.212 1.00 0.00 H new ATOM 0 HE3 LYS A 410 1.074 6.845 -3.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 0.540 7.946 -1.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 0.794 6.289 -1.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 1.992 7.414 -0.879 1.00 0.00 H new ATOM 103 N PRO A 411 3.915 2.277 -6.350 1.00 0.00 N ATOM 104 CA PRO A 411 3.652 0.883 -6.719 1.00 0.00 C ATOM 105 C PRO A 411 2.198 0.487 -6.488 1.00 0.00 C ATOM 106 O PRO A 411 1.337 1.342 -6.282 1.00 0.00 O ATOM 107 CB PRO A 411 4.576 0.090 -5.791 1.00 0.00 C ATOM 108 CG PRO A 411 4.783 0.978 -4.613 1.00 0.00 C ATOM 109 CD PRO A 411 4.755 2.385 -5.145 1.00 0.00 C ATOM 0 HA PRO A 411 3.831 0.701 -7.779 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.124 -0.858 -5.498 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.521 -0.145 -6.280 1.00 0.00 H new ATOM 0 HG2 PRO A 411 4.002 0.827 -3.868 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.734 0.764 -4.125 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.331 3.080 -4.420 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.756 2.744 -5.384 1.00 0.00 H new ATOM 117 N TYR A 412 1.931 -0.814 -6.524 1.00 0.00 N ATOM 118 CA TYR A 412 0.580 -1.323 -6.321 1.00 0.00 C ATOM 119 C TYR A 412 -0.042 -0.729 -5.061 1.00 0.00 C ATOM 120 O TYR A 412 0.317 -1.100 -3.943 1.00 0.00 O ATOM 121 CB TYR A 412 0.597 -2.850 -6.224 1.00 0.00 C ATOM 122 CG TYR A 412 1.343 -3.520 -7.355 1.00 0.00 C ATOM 123 CD1 TYR A 412 0.726 -3.755 -8.578 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.666 -3.917 -7.202 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.404 -4.367 -9.614 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.352 -4.529 -8.233 1.00 0.00 C ATOM 127 CZ TYR A 412 2.717 -4.753 -9.437 1.00 0.00 C ATOM 128 OH TYR A 412 3.396 -5.362 -10.467 1.00 0.00 O ATOM 0 H TYR A 412 2.633 -1.535 -6.692 1.00 0.00 H new ATOM 0 HA TYR A 412 -0.025 -1.027 -7.178 1.00 0.00 H new ATOM 0 HB2 TYR A 412 1.052 -3.140 -5.277 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.430 -3.216 -6.210 1.00 0.00 H new ATOM 0 HD1 TYR A 412 -0.301 -3.454 -8.721 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.166 -3.744 -6.261 1.00 0.00 H new ATOM 0 HE1 TYR A 412 0.909 -4.543 -10.558 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.380 -4.831 -8.097 1.00 0.00 H new ATOM 0 HH TYR A 412 4.350 -5.148 -10.402 1.00 0.00 H new ATOM 138 N VAL A 413 -0.979 0.195 -5.250 1.00 0.00 N ATOM 139 CA VAL A 413 -1.653 0.840 -4.130 1.00 0.00 C ATOM 140 C VAL A 413 -3.052 0.268 -3.928 1.00 0.00 C ATOM 141 O VAL A 413 -3.878 0.281 -4.841 1.00 0.00 O ATOM 142 CB VAL A 413 -1.759 2.362 -4.340 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.490 3.013 -3.176 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.376 2.972 -4.520 1.00 0.00 C ATOM 0 H VAL A 413 -1.288 0.513 -6.168 1.00 0.00 H new ATOM 0 HA VAL A 413 -1.051 0.644 -3.243 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.334 2.547 -5.247 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.555 4.088 -3.343 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.494 2.597 -3.098 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -1.945 2.821 -2.251 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.469 4.048 -4.667 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.226 2.778 -3.632 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.107 2.527 -5.390 1.00 0.00 H new ATOM 154 N CYS A 414 -3.312 -0.233 -2.725 1.00 0.00 N ATOM 155 CA CYS A 414 -4.611 -0.810 -2.401 1.00 0.00 C ATOM 156 C CYS A 414 -5.727 0.211 -2.607 1.00 0.00 C ATOM 157 O CYS A 414 -5.687 1.311 -2.055 1.00 0.00 O ATOM 158 CB CYS A 414 -4.624 -1.310 -0.955 1.00 0.00 C ATOM 159 SG CYS A 414 -6.055 -2.359 -0.544 1.00 0.00 S ATOM 0 H CYS A 414 -2.640 -0.251 -1.958 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.784 -1.652 -3.072 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -3.709 -1.872 -0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.613 -0.451 -0.285 1.00 0.00 H new ATOM 0 HG CYS A 414 -5.702 -3.609 -0.582 1.00 0.00 H new ATOM 164 N THR A 415 -6.722 -0.162 -3.406 1.00 0.00 N ATOM 165 CA THR A 415 -7.848 0.720 -3.686 1.00 0.00 C ATOM 166 C THR A 415 -9.025 0.418 -2.766 1.00 0.00 C ATOM 167 O THR A 415 -10.181 0.615 -3.138 1.00 0.00 O ATOM 168 CB THR A 415 -8.310 0.593 -5.150 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.651 -0.767 -5.440 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.222 1.063 -6.103 1.00 0.00 C ATOM 0 H THR A 415 -6.771 -1.069 -3.870 1.00 0.00 H new ATOM 0 HA THR A 415 -7.503 1.739 -3.508 1.00 0.00 H new ATOM 0 HB THR A 415 -9.188 1.224 -5.287 1.00 0.00 H new ATOM 0 HG1 THR A 415 -8.945 -0.839 -6.372 1.00 0.00 H new ATOM 0 HG21 THR A 415 -7.571 0.964 -7.131 1.00 0.00 H new ATOM 0 HG22 THR A 415 -6.986 2.107 -5.899 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.328 0.455 -5.963 1.00 0.00 H new ATOM 178 N GLU A 416 -8.722 -0.059 -1.562 1.00 0.00 N ATOM 179 CA GLU A 416 -9.757 -0.388 -0.589 1.00 0.00 C ATOM 180 C GLU A 416 -9.502 0.322 0.737 1.00 0.00 C ATOM 181 O GLU A 416 -10.411 0.905 1.328 1.00 0.00 O ATOM 182 CB GLU A 416 -9.818 -1.901 -0.368 1.00 0.00 C ATOM 183 CG GLU A 416 -10.935 -2.335 0.567 1.00 0.00 C ATOM 184 CD GLU A 416 -12.312 -2.008 0.022 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.440 -1.848 -1.210 1.00 0.00 O ATOM 186 OE2 GLU A 416 -13.261 -1.914 0.827 1.00 0.00 O ATOM 0 H GLU A 416 -7.769 -0.226 -1.238 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.714 -0.048 -0.985 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -9.949 -2.395 -1.331 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -8.864 -2.239 0.037 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -10.862 -3.409 0.740 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -10.805 -1.847 1.533 1.00 0.00 H new ATOM 193 N CYS A 417 -8.258 0.266 1.201 1.00 0.00 N ATOM 194 CA CYS A 417 -7.881 0.902 2.458 1.00 0.00 C ATOM 195 C CYS A 417 -6.853 2.004 2.223 1.00 0.00 C ATOM 196 O CYS A 417 -6.783 2.973 2.977 1.00 0.00 O ATOM 197 CB CYS A 417 -7.318 -0.137 3.430 1.00 0.00 C ATOM 198 SG CYS A 417 -5.791 -0.946 2.851 1.00 0.00 S ATOM 0 H CYS A 417 -7.494 -0.213 0.725 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.775 1.350 2.892 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -7.120 0.346 4.387 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -8.076 -0.900 3.609 1.00 0.00 H new ATOM 0 HG CYS A 417 -5.982 -1.432 1.660 1.00 0.00 H new ATOM 203 N GLY A 418 -6.056 1.849 1.169 1.00 0.00 N ATOM 204 CA GLY A 418 -5.043 2.838 0.853 1.00 0.00 C ATOM 205 C GLY A 418 -3.678 2.465 1.398 1.00 0.00 C ATOM 206 O GLY A 418 -3.310 2.868 2.502 1.00 0.00 O ATOM 0 H GLY A 418 -6.095 1.056 0.529 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -4.979 2.955 -0.229 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.342 3.803 1.261 1.00 0.00 H new ATOM 210 N LYS A 419 -2.925 1.691 0.624 1.00 0.00 N ATOM 211 CA LYS A 419 -1.594 1.262 1.034 1.00 0.00 C ATOM 212 C LYS A 419 -0.769 0.822 -0.171 1.00 0.00 C ATOM 213 O LYS A 419 -1.191 -0.038 -0.943 1.00 0.00 O ATOM 214 CB LYS A 419 -1.693 0.116 2.044 1.00 0.00 C ATOM 215 CG LYS A 419 -1.750 0.581 3.488 1.00 0.00 C ATOM 216 CD LYS A 419 -1.392 -0.541 4.450 1.00 0.00 C ATOM 217 CE LYS A 419 -1.610 -0.125 5.896 1.00 0.00 C ATOM 218 NZ LYS A 419 -3.005 0.338 6.136 1.00 0.00 N ATOM 0 H LYS A 419 -3.215 1.348 -0.292 1.00 0.00 H new ATOM 0 HA LYS A 419 -1.095 2.110 1.504 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.583 -0.474 1.826 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -0.835 -0.544 1.917 1.00 0.00 H new ATOM 0 HG2 LYS A 419 -1.064 1.416 3.630 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -2.751 0.949 3.713 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -1.998 -1.420 4.228 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -0.350 -0.827 4.306 1.00 0.00 H new ATOM 0 HE2 LYS A 419 -1.388 -0.966 6.553 1.00 0.00 H new ATOM 0 HE3 LYS A 419 -0.913 0.673 6.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 -3.323 0.013 7.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 -3.037 1.377 6.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 -3.631 -0.052 5.403 1.00 0.00 H new ATOM 232 N ALA A 420 0.410 1.416 -0.324 1.00 0.00 N ATOM 233 CA ALA A 420 1.296 1.083 -1.433 1.00 0.00 C ATOM 234 C ALA A 420 2.166 -0.123 -1.097 1.00 0.00 C ATOM 235 O ALA A 420 2.565 -0.313 0.052 1.00 0.00 O ATOM 236 CB ALA A 420 2.164 2.279 -1.793 1.00 0.00 C ATOM 0 H ALA A 420 0.774 2.131 0.306 1.00 0.00 H new ATOM 0 HA ALA A 420 0.679 0.824 -2.294 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.820 2.016 -2.622 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.528 3.115 -2.084 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.766 2.564 -0.930 1.00 0.00 H new ATOM 242 N PHE A 421 2.456 -0.937 -2.106 1.00 0.00 N ATOM 243 CA PHE A 421 3.278 -2.127 -1.917 1.00 0.00 C ATOM 244 C PHE A 421 4.302 -2.265 -3.040 1.00 0.00 C ATOM 245 O PHE A 421 3.971 -2.688 -4.148 1.00 0.00 O ATOM 246 CB PHE A 421 2.398 -3.377 -1.859 1.00 0.00 C ATOM 247 CG PHE A 421 1.433 -3.377 -0.708 1.00 0.00 C ATOM 248 CD1 PHE A 421 0.214 -2.726 -0.808 1.00 0.00 C ATOM 249 CD2 PHE A 421 1.745 -4.028 0.475 1.00 0.00 C ATOM 250 CE1 PHE A 421 -0.676 -2.725 0.249 1.00 0.00 C ATOM 251 CE2 PHE A 421 0.859 -4.030 1.536 1.00 0.00 C ATOM 252 CZ PHE A 421 -0.353 -3.377 1.423 1.00 0.00 C ATOM 0 H PHE A 421 2.134 -0.795 -3.063 1.00 0.00 H new ATOM 0 HA PHE A 421 3.812 -2.022 -0.972 1.00 0.00 H new ATOM 0 HB2 PHE A 421 1.839 -3.462 -2.791 1.00 0.00 H new ATOM 0 HB3 PHE A 421 3.036 -4.258 -1.788 1.00 0.00 H new ATOM 0 HD1 PHE A 421 -0.044 -2.213 -1.723 1.00 0.00 H new ATOM 0 HD2 PHE A 421 2.691 -4.540 0.569 1.00 0.00 H new ATOM 0 HE1 PHE A 421 -1.623 -2.215 0.157 1.00 0.00 H new ATOM 0 HE2 PHE A 421 1.114 -4.542 2.452 1.00 0.00 H new ATOM 0 HZ PHE A 421 -1.047 -3.376 2.251 1.00 0.00 H new ATOM 262 N ILE A 422 5.546 -1.903 -2.746 1.00 0.00 N ATOM 263 CA ILE A 422 6.619 -1.987 -3.730 1.00 0.00 C ATOM 264 C ILE A 422 6.790 -3.415 -4.236 1.00 0.00 C ATOM 265 O ILE A 422 7.215 -3.635 -5.371 1.00 0.00 O ATOM 266 CB ILE A 422 7.957 -1.497 -3.146 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.825 -0.056 -2.650 1.00 0.00 C ATOM 268 CG2 ILE A 422 9.060 -1.605 -4.188 1.00 0.00 C ATOM 269 CD1 ILE A 422 8.963 0.382 -1.754 1.00 0.00 C ATOM 0 H ILE A 422 5.836 -1.549 -1.835 1.00 0.00 H new ATOM 0 HA ILE A 422 6.337 -1.341 -4.561 1.00 0.00 H new ATOM 0 HB ILE A 422 8.220 -2.130 -2.299 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.772 0.612 -3.510 1.00 0.00 H new ATOM 0 HG13 ILE A 422 6.885 0.048 -2.107 1.00 0.00 H new ATOM 0 HG21 ILE A 422 10.000 -1.255 -3.761 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.167 -2.644 -4.498 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.805 -0.993 -5.053 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.803 1.414 -1.440 1.00 0.00 H new ATOM 0 HD12 ILE A 422 9.003 -0.262 -0.876 1.00 0.00 H new ATOM 0 HD13 ILE A 422 9.904 0.311 -2.300 1.00 0.00 H new ATOM 281 N ARG A 423 6.455 -4.382 -3.388 1.00 0.00 N ATOM 282 CA ARG A 423 6.571 -5.789 -3.750 1.00 0.00 C ATOM 283 C ARG A 423 5.312 -6.273 -4.462 1.00 0.00 C ATOM 284 O ARG A 423 4.216 -5.766 -4.223 1.00 0.00 O ATOM 285 CB ARG A 423 6.824 -6.639 -2.504 1.00 0.00 C ATOM 286 CG ARG A 423 8.266 -6.603 -2.024 1.00 0.00 C ATOM 287 CD ARG A 423 8.380 -7.039 -0.571 1.00 0.00 C ATOM 288 NE ARG A 423 8.019 -5.967 0.352 1.00 0.00 N ATOM 289 CZ ARG A 423 8.824 -4.954 0.654 1.00 0.00 C ATOM 290 NH1 ARG A 423 10.030 -4.876 0.108 1.00 0.00 N ATOM 291 NH2 ARG A 423 8.424 -4.017 1.503 1.00 0.00 N ATOM 0 H ARG A 423 6.101 -4.217 -2.446 1.00 0.00 H new ATOM 0 HA ARG A 423 7.416 -5.894 -4.431 1.00 0.00 H new ATOM 0 HB2 ARG A 423 6.174 -6.293 -1.700 1.00 0.00 H new ATOM 0 HB3 ARG A 423 6.546 -7.671 -2.716 1.00 0.00 H new ATOM 0 HG2 ARG A 423 8.875 -7.255 -2.650 1.00 0.00 H new ATOM 0 HG3 ARG A 423 8.662 -5.594 -2.134 1.00 0.00 H new ATOM 0 HD2 ARG A 423 7.733 -7.899 -0.399 1.00 0.00 H new ATOM 0 HD3 ARG A 423 9.401 -7.363 -0.369 1.00 0.00 H new ATOM 0 HE ARG A 423 7.098 -5.997 0.789 1.00 0.00 H new ATOM 0 HH11 ARG A 423 10.341 -5.595 -0.545 1.00 0.00 H new ATOM 0 HH12 ARG A 423 10.646 -4.097 0.341 1.00 0.00 H new ATOM 0 HH21 ARG A 423 7.497 -4.073 1.925 1.00 0.00 H new ATOM 0 HH22 ARG A 423 9.043 -3.240 1.734 1.00 0.00 H new ATOM 305 N LYS A 424 5.475 -7.258 -5.339 1.00 0.00 N ATOM 306 CA LYS A 424 4.353 -7.812 -6.087 1.00 0.00 C ATOM 307 C LYS A 424 3.825 -9.077 -5.417 1.00 0.00 C ATOM 308 O LYS A 424 3.247 -9.943 -6.073 1.00 0.00 O ATOM 309 CB LYS A 424 4.774 -8.122 -7.525 1.00 0.00 C ATOM 310 CG LYS A 424 3.607 -8.233 -8.490 1.00 0.00 C ATOM 311 CD LYS A 424 4.074 -8.203 -9.936 1.00 0.00 C ATOM 312 CE LYS A 424 4.697 -9.528 -10.347 1.00 0.00 C ATOM 313 NZ LYS A 424 4.511 -9.802 -11.799 1.00 0.00 N ATOM 0 H LYS A 424 6.375 -7.689 -5.549 1.00 0.00 H new ATOM 0 HA LYS A 424 3.556 -7.069 -6.101 1.00 0.00 H new ATOM 0 HB2 LYS A 424 5.449 -7.341 -7.873 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.335 -9.057 -7.537 1.00 0.00 H new ATOM 0 HG2 LYS A 424 3.064 -9.159 -8.301 1.00 0.00 H new ATOM 0 HG3 LYS A 424 2.910 -7.414 -8.315 1.00 0.00 H new ATOM 0 HD2 LYS A 424 3.230 -7.979 -10.588 1.00 0.00 H new ATOM 0 HD3 LYS A 424 4.801 -7.401 -10.068 1.00 0.00 H new ATOM 0 HE2 LYS A 424 5.762 -9.517 -10.113 1.00 0.00 H new ATOM 0 HE3 LYS A 424 4.251 -10.335 -9.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 4.950 -10.714 -12.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 3.495 -9.838 -12.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 4.958 -9.046 -12.355 1.00 0.00 H new ATOM 327 N SER A 425 4.025 -9.175 -4.106 1.00 0.00 N ATOM 328 CA SER A 425 3.571 -10.335 -3.348 1.00 0.00 C ATOM 329 C SER A 425 2.696 -9.907 -2.173 1.00 0.00 C ATOM 330 O SER A 425 1.612 -10.451 -1.962 1.00 0.00 O ATOM 331 CB SER A 425 4.769 -11.140 -2.841 1.00 0.00 C ATOM 332 OG SER A 425 5.474 -10.428 -1.839 1.00 0.00 O ATOM 0 H SER A 425 4.498 -8.465 -3.547 1.00 0.00 H new ATOM 0 HA SER A 425 2.976 -10.962 -4.012 1.00 0.00 H new ATOM 0 HB2 SER A 425 4.427 -12.094 -2.441 1.00 0.00 H new ATOM 0 HB3 SER A 425 5.438 -11.364 -3.672 1.00 0.00 H new ATOM 0 HG SER A 425 6.234 -10.964 -1.530 1.00 0.00 H new ATOM 338 N HIS A 426 3.177 -8.929 -1.412 1.00 0.00 N ATOM 339 CA HIS A 426 2.439 -8.427 -0.258 1.00 0.00 C ATOM 340 C HIS A 426 1.094 -7.847 -0.683 1.00 0.00 C ATOM 341 O HIS A 426 0.111 -7.928 0.053 1.00 0.00 O ATOM 342 CB HIS A 426 3.259 -7.364 0.474 1.00 0.00 C ATOM 343 CG HIS A 426 2.803 -7.119 1.880 1.00 0.00 C ATOM 344 ND1 HIS A 426 3.398 -6.196 2.714 1.00 0.00 N ATOM 345 CD2 HIS A 426 1.802 -7.681 2.597 1.00 0.00 C ATOM 346 CE1 HIS A 426 2.784 -6.203 3.884 1.00 0.00 C ATOM 347 NE2 HIS A 426 1.811 -7.095 3.839 1.00 0.00 N ATOM 0 H HIS A 426 4.073 -8.469 -1.573 1.00 0.00 H new ATOM 0 HA HIS A 426 2.256 -9.263 0.417 1.00 0.00 H new ATOM 0 HB2 HIS A 426 4.305 -7.670 0.488 1.00 0.00 H new ATOM 0 HB3 HIS A 426 3.208 -6.429 -0.084 1.00 0.00 H new ATOM 0 HD2 HIS A 426 1.122 -8.448 2.256 1.00 0.00 H new ATOM 0 HE1 HIS A 426 3.035 -5.584 4.733 1.00 0.00 H new ATOM 0 HE2 HIS A 426 1.171 -7.313 4.602 1.00 0.00 H new ATOM 355 N PHE A 427 1.059 -7.260 -1.875 1.00 0.00 N ATOM 356 CA PHE A 427 -0.165 -6.664 -2.398 1.00 0.00 C ATOM 357 C PHE A 427 -1.232 -7.730 -2.634 1.00 0.00 C ATOM 358 O PHE A 427 -2.331 -7.655 -2.085 1.00 0.00 O ATOM 359 CB PHE A 427 0.122 -5.917 -3.701 1.00 0.00 C ATOM 360 CG PHE A 427 -1.112 -5.387 -4.374 1.00 0.00 C ATOM 361 CD1 PHE A 427 -1.904 -4.437 -3.749 1.00 0.00 C ATOM 362 CD2 PHE A 427 -1.481 -5.840 -5.630 1.00 0.00 C ATOM 363 CE1 PHE A 427 -3.040 -3.948 -4.365 1.00 0.00 C ATOM 364 CE2 PHE A 427 -2.616 -5.354 -6.251 1.00 0.00 C ATOM 365 CZ PHE A 427 -3.397 -4.408 -5.618 1.00 0.00 C ATOM 0 H PHE A 427 1.864 -7.184 -2.497 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.540 -5.957 -1.657 1.00 0.00 H new ATOM 0 HB2 PHE A 427 0.797 -5.087 -3.493 1.00 0.00 H new ATOM 0 HB3 PHE A 427 0.641 -6.586 -4.387 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.630 -4.075 -2.769 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -0.875 -6.581 -6.130 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.648 -3.207 -3.868 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -2.892 -5.714 -7.231 1.00 0.00 H new ATOM 0 HZ PHE A 427 -4.285 -4.028 -6.101 1.00 0.00 H new ATOM 375 N ILE A 428 -0.898 -8.720 -3.454 1.00 0.00 N ATOM 376 CA ILE A 428 -1.825 -9.802 -3.763 1.00 0.00 C ATOM 377 C ILE A 428 -2.377 -10.433 -2.490 1.00 0.00 C ATOM 378 O ILE A 428 -3.587 -10.617 -2.348 1.00 0.00 O ATOM 379 CB ILE A 428 -1.152 -10.895 -4.614 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.604 -10.296 -5.911 1.00 0.00 C ATOM 381 CG2 ILE A 428 -2.139 -12.013 -4.916 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.155 -11.291 -6.762 1.00 0.00 C ATOM 0 H ILE A 428 0.008 -8.796 -3.917 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.644 -9.362 -4.333 1.00 0.00 H new ATOM 0 HB ILE A 428 -0.319 -11.314 -4.049 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -1.432 -9.890 -6.492 1.00 0.00 H new ATOM 0 HG13 ILE A 428 0.054 -9.462 -5.667 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.649 -12.778 -5.518 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.486 -12.454 -3.982 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -2.990 -11.609 -5.465 1.00 0.00 H new ATOM 0 HD11 ILE A 428 0.515 -10.798 -7.665 1.00 0.00 H new ATOM 0 HD12 ILE A 428 1.003 -11.679 -6.198 1.00 0.00 H new ATOM 0 HD13 ILE A 428 -0.505 -12.114 -7.036 1.00 0.00 H new ATOM 394 N THR A 429 -1.483 -10.761 -1.562 1.00 0.00 N ATOM 395 CA THR A 429 -1.880 -11.371 -0.300 1.00 0.00 C ATOM 396 C THR A 429 -2.675 -10.392 0.557 1.00 0.00 C ATOM 397 O THR A 429 -3.476 -10.798 1.400 1.00 0.00 O ATOM 398 CB THR A 429 -0.656 -11.858 0.498 1.00 0.00 C ATOM 399 OG1 THR A 429 0.068 -12.832 -0.261 1.00 0.00 O ATOM 400 CG2 THR A 429 -1.082 -12.460 1.829 1.00 0.00 C ATOM 0 H THR A 429 -0.479 -10.614 -1.662 1.00 0.00 H new ATOM 0 HA THR A 429 -2.508 -12.227 -0.546 1.00 0.00 H new ATOM 0 HB THR A 429 -0.013 -11.000 0.694 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.846 -13.135 0.253 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.201 -12.797 2.375 1.00 0.00 H new ATOM 0 HG22 THR A 429 -1.607 -11.708 2.417 1.00 0.00 H new ATOM 0 HG23 THR A 429 -1.744 -13.307 1.650 1.00 0.00 H new ATOM 408 N HIS A 430 -2.449 -9.101 0.337 1.00 0.00 N ATOM 409 CA HIS A 430 -3.146 -8.063 1.089 1.00 0.00 C ATOM 410 C HIS A 430 -4.551 -7.843 0.536 1.00 0.00 C ATOM 411 O HIS A 430 -5.400 -7.246 1.197 1.00 0.00 O ATOM 412 CB HIS A 430 -2.356 -6.755 1.045 1.00 0.00 C ATOM 413 CG HIS A 430 -3.061 -5.608 1.703 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.129 -5.452 3.071 1.00 0.00 N ATOM 415 CD2 HIS A 430 -3.728 -4.557 1.171 1.00 0.00 C ATOM 416 CE1 HIS A 430 -3.810 -4.355 3.353 1.00 0.00 C ATOM 417 NE2 HIS A 430 -4.184 -3.794 2.218 1.00 0.00 N ATOM 0 H HIS A 430 -1.789 -8.748 -0.356 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.230 -8.392 2.125 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -1.392 -6.906 1.531 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -2.152 -6.498 0.006 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -3.874 -4.356 0.120 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -4.024 -3.981 4.343 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -4.724 -2.933 2.132 1.00 0.00 H new ATOM 425 N GLU A 431 -4.786 -8.327 -0.679 1.00 0.00 N ATOM 426 CA GLU A 431 -6.088 -8.180 -1.320 1.00 0.00 C ATOM 427 C GLU A 431 -7.066 -9.236 -0.813 1.00 0.00 C ATOM 428 O GLU A 431 -8.282 -9.052 -0.876 1.00 0.00 O ATOM 429 CB GLU A 431 -5.948 -8.287 -2.840 1.00 0.00 C ATOM 430 CG GLU A 431 -6.968 -7.460 -3.605 1.00 0.00 C ATOM 431 CD GLU A 431 -7.056 -7.850 -5.067 1.00 0.00 C ATOM 432 OE1 GLU A 431 -5.995 -8.081 -5.685 1.00 0.00 O ATOM 433 OE2 GLU A 431 -8.186 -7.925 -5.594 1.00 0.00 O ATOM 0 H GLU A 431 -4.093 -8.824 -1.239 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.480 -7.195 -1.067 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -4.946 -7.969 -3.127 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -6.047 -9.332 -3.133 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -7.947 -7.578 -3.142 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -6.705 -6.405 -3.529 1.00 0.00 H new ATOM 440 N ARG A 432 -6.526 -10.342 -0.310 1.00 0.00 N ATOM 441 CA ARG A 432 -7.351 -11.428 0.206 1.00 0.00 C ATOM 442 C ARG A 432 -8.196 -10.956 1.385 1.00 0.00 C ATOM 443 O ARG A 432 -9.388 -11.253 1.465 1.00 0.00 O ATOM 444 CB ARG A 432 -6.472 -12.605 0.633 1.00 0.00 C ATOM 445 CG ARG A 432 -5.840 -13.348 -0.532 1.00 0.00 C ATOM 446 CD ARG A 432 -5.093 -14.587 -0.064 1.00 0.00 C ATOM 447 NE ARG A 432 -5.059 -15.626 -1.090 1.00 0.00 N ATOM 448 CZ ARG A 432 -4.365 -16.752 -0.972 1.00 0.00 C ATOM 449 NH1 ARG A 432 -3.651 -16.984 0.121 1.00 0.00 N ATOM 450 NH2 ARG A 432 -4.385 -17.650 -1.949 1.00 0.00 N ATOM 0 H ARG A 432 -5.522 -10.509 -0.249 1.00 0.00 H new ATOM 0 HA ARG A 432 -8.020 -11.753 -0.591 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.683 -12.239 1.290 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -7.073 -13.304 1.215 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -6.614 -13.636 -1.244 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -5.153 -12.685 -1.058 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -4.074 -14.314 0.209 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -5.570 -14.980 0.834 1.00 0.00 H new ATOM 0 HE ARG A 432 -5.598 -15.479 -1.944 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -3.634 -16.297 0.874 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -3.119 -17.850 0.208 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -4.934 -17.475 -2.791 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -3.852 -18.515 -1.858 1.00 0.00 H new ATOM 464 N ILE A 433 -7.570 -10.220 2.298 1.00 0.00 N ATOM 465 CA ILE A 433 -8.264 -9.707 3.472 1.00 0.00 C ATOM 466 C ILE A 433 -9.481 -8.878 3.073 1.00 0.00 C ATOM 467 O ILE A 433 -10.432 -8.741 3.843 1.00 0.00 O ATOM 468 CB ILE A 433 -7.334 -8.844 4.344 1.00 0.00 C ATOM 469 CG1 ILE A 433 -8.003 -8.526 5.683 1.00 0.00 C ATOM 470 CG2 ILE A 433 -6.962 -7.561 3.615 1.00 0.00 C ATOM 471 CD1 ILE A 433 -7.142 -7.692 6.606 1.00 0.00 C ATOM 0 H ILE A 433 -6.583 -9.966 2.247 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.590 -10.573 4.049 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.421 -9.406 4.539 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -8.938 -7.998 5.496 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -8.259 -9.460 6.183 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -6.304 -6.962 4.245 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -6.449 -7.807 2.685 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -7.866 -6.994 3.392 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -7.680 -7.505 7.535 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -6.217 -8.227 6.823 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -6.908 -6.742 6.125 1.00 0.00 H new ATOM 483 N HIS A 434 -9.445 -8.329 1.863 1.00 0.00 N ATOM 484 CA HIS A 434 -10.546 -7.516 1.360 1.00 0.00 C ATOM 485 C HIS A 434 -11.512 -8.360 0.534 1.00 0.00 C ATOM 486 O HIS A 434 -12.699 -8.047 0.434 1.00 0.00 O ATOM 487 CB HIS A 434 -10.010 -6.361 0.514 1.00 0.00 C ATOM 488 CG HIS A 434 -9.207 -5.368 1.297 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.504 -5.018 2.597 1.00 0.00 N ATOM 490 CD2 HIS A 434 -8.110 -4.651 0.957 1.00 0.00 C ATOM 491 CE1 HIS A 434 -8.626 -4.127 3.022 1.00 0.00 C ATOM 492 NE2 HIS A 434 -7.769 -3.887 2.046 1.00 0.00 N ATOM 0 H HIS A 434 -8.666 -8.432 1.213 1.00 0.00 H new ATOM 0 HA HIS A 434 -11.085 -7.110 2.216 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -9.392 -6.765 -0.288 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -10.848 -5.847 0.042 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -7.598 -4.675 0.006 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -8.611 -3.672 4.001 1.00 0.00 H new ATOM 0 HE2 HIS A 434 -6.982 -3.240 2.093 1.00 0.00 H new