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 31:sc= 0.894 USER MOD Set 1.2: A 417 CYS SG : rot -48:sc= 1.15 USER MOD Set 1.3: A 430 HIS : no HD1:sc= 0.376 K(o=2.1,f=-1.9!) USER MOD Set 1.4: A 434 HIS : no HD1:sc= -0.362 K(o=2.1,f=1.4) USER MOD Single : A 410 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 412 TYR OH : rot 150:sc= -0.693 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= -0.176 USER MOD Single : A 426 HIS :FLIP no HE2:sc= -0.0456 F(o=-0.87,f=-0.046) USER MOD Single : A 429 THR OG1 : rot 83:sc= 0.214 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.710 5.679 -7.688 1.00 0.00 N ATOM 82 CA LYS A 410 3.872 4.708 -6.612 1.00 0.00 C ATOM 83 C LYS A 410 3.516 3.303 -7.087 1.00 0.00 C ATOM 84 O LYS A 410 2.829 3.118 -8.092 1.00 0.00 O ATOM 85 CB LYS A 410 2.996 5.091 -5.416 1.00 0.00 C ATOM 86 CG LYS A 410 3.674 6.041 -4.445 1.00 0.00 C ATOM 87 CD LYS A 410 2.667 6.950 -3.760 1.00 0.00 C ATOM 88 CE LYS A 410 2.030 6.271 -2.558 1.00 0.00 C ATOM 89 NZ LYS A 410 1.040 7.154 -1.882 1.00 0.00 N ATOM 0 HA LYS A 410 4.918 4.714 -6.306 1.00 0.00 H new ATOM 0 HB2 LYS A 410 2.078 5.552 -5.781 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.707 4.185 -4.883 1.00 0.00 H new ATOM 0 HG2 LYS A 410 4.218 5.468 -3.694 1.00 0.00 H new ATOM 0 HG3 LYS A 410 4.408 6.646 -4.978 1.00 0.00 H new ATOM 0 HD2 LYS A 410 3.162 7.867 -3.441 1.00 0.00 H new ATOM 0 HD3 LYS A 410 1.892 7.236 -4.471 1.00 0.00 H new ATOM 0 HE2 LYS A 410 1.538 5.353 -2.878 1.00 0.00 H new ATOM 0 HE3 LYS A 410 2.807 5.986 -1.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 0.628 6.655 -1.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 1.514 8.019 -1.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 0.285 7.406 -2.552 1.00 0.00 H new ATOM 103 N PRO A 411 3.993 2.290 -6.350 1.00 0.00 N ATOM 104 CA PRO A 411 3.736 0.884 -6.677 1.00 0.00 C ATOM 105 C PRO A 411 2.280 0.493 -6.450 1.00 0.00 C ATOM 106 O PRO A 411 1.416 1.353 -6.281 1.00 0.00 O ATOM 107 CB PRO A 411 4.651 0.123 -5.714 1.00 0.00 C ATOM 108 CG PRO A 411 4.844 1.049 -4.563 1.00 0.00 C ATOM 109 CD PRO A 411 4.820 2.438 -5.141 1.00 0.00 C ATOM 0 HA PRO A 411 3.927 0.668 -7.728 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.197 -0.815 -5.395 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.602 -0.126 -6.185 1.00 0.00 H new ATOM 0 HG2 PRO A 411 4.055 0.921 -3.822 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.790 0.853 -4.058 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.388 3.156 -4.444 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.823 2.791 -5.381 1.00 0.00 H new ATOM 117 N TYR A 412 2.016 -0.809 -6.447 1.00 0.00 N ATOM 118 CA TYR A 412 0.663 -1.313 -6.242 1.00 0.00 C ATOM 119 C TYR A 412 0.026 -0.681 -5.009 1.00 0.00 C ATOM 120 O TYR A 412 0.421 -0.963 -3.877 1.00 0.00 O ATOM 121 CB TYR A 412 0.681 -2.836 -6.096 1.00 0.00 C ATOM 122 CG TYR A 412 1.442 -3.541 -7.196 1.00 0.00 C ATOM 123 CD1 TYR A 412 0.841 -3.815 -8.418 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.763 -3.932 -7.013 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.533 -4.460 -9.426 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.463 -4.575 -8.016 1.00 0.00 C ATOM 127 CZ TYR A 412 2.843 -4.838 -9.220 1.00 0.00 C ATOM 128 OH TYR A 412 3.536 -5.478 -10.221 1.00 0.00 O ATOM 0 H TYR A 412 2.720 -1.534 -6.584 1.00 0.00 H new ATOM 0 HA TYR A 412 0.067 -1.044 -7.114 1.00 0.00 H new ATOM 0 HB2 TYR A 412 1.125 -3.095 -5.135 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.345 -3.203 -6.083 1.00 0.00 H new ATOM 0 HD1 TYR A 412 -0.184 -3.519 -8.583 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.251 -3.730 -6.071 1.00 0.00 H new ATOM 0 HE1 TYR A 412 1.050 -4.667 -10.370 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.490 -4.870 -7.858 1.00 0.00 H new ATOM 0 HH TYR A 412 4.489 -5.260 -10.150 1.00 0.00 H new ATOM 138 N VAL A 413 -0.963 0.178 -5.236 1.00 0.00 N ATOM 139 CA VAL A 413 -1.658 0.850 -4.145 1.00 0.00 C ATOM 140 C VAL A 413 -3.047 0.260 -3.930 1.00 0.00 C ATOM 141 O VAL A 413 -3.860 0.207 -4.853 1.00 0.00 O ATOM 142 CB VAL A 413 -1.790 2.362 -4.411 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.519 3.044 -3.264 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.419 2.986 -4.628 1.00 0.00 C ATOM 0 H VAL A 413 -1.301 0.425 -6.166 1.00 0.00 H new ATOM 0 HA VAL A 413 -1.059 0.697 -3.247 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.377 2.504 -5.319 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.603 4.111 -3.469 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.516 2.615 -3.160 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -1.962 2.895 -2.339 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.531 4.054 -4.815 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.194 2.835 -3.740 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.063 2.516 -5.486 1.00 0.00 H new ATOM 154 N CYS A 414 -3.313 -0.183 -2.706 1.00 0.00 N ATOM 155 CA CYS A 414 -4.604 -0.770 -2.369 1.00 0.00 C ATOM 156 C CYS A 414 -5.733 0.230 -2.598 1.00 0.00 C ATOM 157 O CYS A 414 -5.692 1.356 -2.101 1.00 0.00 O ATOM 158 CB CYS A 414 -4.610 -1.237 -0.912 1.00 0.00 C ATOM 159 SG CYS A 414 -5.823 -2.549 -0.556 1.00 0.00 S ATOM 0 H CYS A 414 -2.651 -0.147 -1.931 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.766 -1.629 -3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -3.614 -1.598 -0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.817 -0.382 -0.268 1.00 0.00 H new ATOM 0 HG CYS A 414 -5.990 -3.284 -1.615 1.00 0.00 H new ATOM 164 N THR A 415 -6.742 -0.189 -3.356 1.00 0.00 N ATOM 165 CA THR A 415 -7.882 0.669 -3.652 1.00 0.00 C ATOM 166 C THR A 415 -9.031 0.412 -2.684 1.00 0.00 C ATOM 167 O THR A 415 -10.193 0.659 -3.006 1.00 0.00 O ATOM 168 CB THR A 415 -8.384 0.458 -5.094 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.938 -0.855 -5.232 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.252 0.645 -6.093 1.00 0.00 C ATOM 0 H THR A 415 -6.792 -1.117 -3.776 1.00 0.00 H new ATOM 0 HA THR A 415 -7.540 1.698 -3.540 1.00 0.00 H new ATOM 0 HB THR A 415 -9.155 1.200 -5.300 1.00 0.00 H new ATOM 0 HG1 THR A 415 -9.256 -0.981 -6.150 1.00 0.00 H new ATOM 0 HG21 THR A 415 -7.630 0.491 -7.104 1.00 0.00 H new ATOM 0 HG22 THR A 415 -6.852 1.655 -6.005 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.462 -0.077 -5.887 1.00 0.00 H new ATOM 178 N GLU A 416 -8.698 -0.085 -1.497 1.00 0.00 N ATOM 179 CA GLU A 416 -9.704 -0.376 -0.482 1.00 0.00 C ATOM 180 C GLU A 416 -9.392 0.358 0.819 1.00 0.00 C ATOM 181 O GLU A 416 -10.271 0.969 1.427 1.00 0.00 O ATOM 182 CB GLU A 416 -9.781 -1.882 -0.225 1.00 0.00 C ATOM 183 CG GLU A 416 -11.067 -2.319 0.456 1.00 0.00 C ATOM 184 CD GLU A 416 -12.249 -2.345 -0.493 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.449 -3.378 -1.165 1.00 0.00 O ATOM 186 OE2 GLU A 416 -12.975 -1.331 -0.564 1.00 0.00 O ATOM 0 H GLU A 416 -7.740 -0.294 -1.215 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.668 -0.029 -0.853 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -9.685 -2.409 -1.174 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -8.934 -2.180 0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -10.928 -3.312 0.884 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -11.284 -1.643 1.283 1.00 0.00 H new ATOM 193 N CYS A 417 -8.133 0.292 1.241 1.00 0.00 N ATOM 194 CA CYS A 417 -7.703 0.948 2.470 1.00 0.00 C ATOM 195 C CYS A 417 -6.735 2.088 2.167 1.00 0.00 C ATOM 196 O CYS A 417 -6.637 3.052 2.926 1.00 0.00 O ATOM 197 CB CYS A 417 -7.041 -0.063 3.408 1.00 0.00 C ATOM 198 SG CYS A 417 -5.636 -0.955 2.667 1.00 0.00 S ATOM 0 H CYS A 417 -7.393 -0.209 0.750 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.584 1.363 2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -6.697 0.458 4.301 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -7.789 -0.788 3.730 1.00 0.00 H new ATOM 0 HG CYS A 417 -5.978 -1.410 1.498 1.00 0.00 H new ATOM 203 N GLY A 418 -6.021 1.971 1.052 1.00 0.00 N ATOM 204 CA GLY A 418 -5.069 2.997 0.669 1.00 0.00 C ATOM 205 C GLY A 418 -3.682 2.737 1.220 1.00 0.00 C ATOM 206 O GLY A 418 -3.277 3.339 2.214 1.00 0.00 O ATOM 0 H GLY A 418 -6.085 1.184 0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -5.019 3.054 -0.418 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.421 3.966 1.024 1.00 0.00 H new ATOM 210 N LYS A 419 -2.950 1.836 0.574 1.00 0.00 N ATOM 211 CA LYS A 419 -1.599 1.495 1.004 1.00 0.00 C ATOM 212 C LYS A 419 -0.750 1.037 -0.178 1.00 0.00 C ATOM 213 O LYS A 419 -1.180 0.208 -0.978 1.00 0.00 O ATOM 214 CB LYS A 419 -1.643 0.398 2.070 1.00 0.00 C ATOM 215 CG LYS A 419 -2.468 0.767 3.290 1.00 0.00 C ATOM 216 CD LYS A 419 -2.451 -0.340 4.331 1.00 0.00 C ATOM 217 CE LYS A 419 -1.050 -0.566 4.880 1.00 0.00 C ATOM 218 NZ LYS A 419 -1.079 -1.183 6.235 1.00 0.00 N ATOM 0 H LYS A 419 -3.270 1.328 -0.251 1.00 0.00 H new ATOM 0 HA LYS A 419 -1.144 2.389 1.430 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.051 -0.511 1.627 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -0.625 0.169 2.386 1.00 0.00 H new ATOM 0 HG2 LYS A 419 -2.079 1.686 3.729 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -3.496 0.968 2.988 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -3.126 -0.084 5.147 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -2.823 -1.264 3.888 1.00 0.00 H new ATOM 0 HE2 LYS A 419 -0.493 -1.210 4.200 1.00 0.00 H new ATOM 0 HE3 LYS A 419 -0.520 0.385 4.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 -0.106 -1.321 6.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 -1.589 -0.557 6.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 -1.563 -2.102 6.187 1.00 0.00 H new ATOM 232 N ALA A 420 0.458 1.582 -0.279 1.00 0.00 N ATOM 233 CA ALA A 420 1.367 1.227 -1.361 1.00 0.00 C ATOM 234 C ALA A 420 2.150 -0.039 -1.027 1.00 0.00 C ATOM 235 O ALA A 420 2.447 -0.308 0.137 1.00 0.00 O ATOM 236 CB ALA A 420 2.320 2.378 -1.649 1.00 0.00 C ATOM 0 H ALA A 420 0.829 2.271 0.375 1.00 0.00 H new ATOM 0 HA ALA A 420 0.772 1.031 -2.253 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.993 2.099 -2.459 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.749 3.260 -1.939 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.902 2.601 -0.755 1.00 0.00 H new ATOM 242 N PHE A 421 2.480 -0.813 -2.055 1.00 0.00 N ATOM 243 CA PHE A 421 3.226 -2.052 -1.870 1.00 0.00 C ATOM 244 C PHE A 421 4.299 -2.207 -2.944 1.00 0.00 C ATOM 245 O PHE A 421 4.024 -2.681 -4.047 1.00 0.00 O ATOM 246 CB PHE A 421 2.279 -3.253 -1.903 1.00 0.00 C ATOM 247 CG PHE A 421 1.314 -3.287 -0.753 1.00 0.00 C ATOM 248 CD1 PHE A 421 1.696 -3.807 0.474 1.00 0.00 C ATOM 249 CD2 PHE A 421 0.025 -2.800 -0.897 1.00 0.00 C ATOM 250 CE1 PHE A 421 0.810 -3.840 1.534 1.00 0.00 C ATOM 251 CE2 PHE A 421 -0.865 -2.830 0.159 1.00 0.00 C ATOM 252 CZ PHE A 421 -0.472 -3.350 1.377 1.00 0.00 C ATOM 0 H PHE A 421 2.243 -0.604 -3.025 1.00 0.00 H new ATOM 0 HA PHE A 421 3.714 -2.010 -0.896 1.00 0.00 H new ATOM 0 HB2 PHE A 421 1.718 -3.238 -2.837 1.00 0.00 H new ATOM 0 HB3 PHE A 421 2.868 -4.170 -1.900 1.00 0.00 H new ATOM 0 HD1 PHE A 421 2.697 -4.191 0.603 1.00 0.00 H new ATOM 0 HD2 PHE A 421 -0.288 -2.392 -1.847 1.00 0.00 H new ATOM 0 HE1 PHE A 421 1.120 -4.249 2.485 1.00 0.00 H new ATOM 0 HE2 PHE A 421 -1.867 -2.447 0.033 1.00 0.00 H new ATOM 0 HZ PHE A 421 -1.165 -3.373 2.205 1.00 0.00 H new ATOM 262 N ILE A 422 5.521 -1.802 -2.614 1.00 0.00 N ATOM 263 CA ILE A 422 6.635 -1.896 -3.549 1.00 0.00 C ATOM 264 C ILE A 422 6.832 -3.331 -4.027 1.00 0.00 C ATOM 265 O ILE A 422 7.334 -3.566 -5.126 1.00 0.00 O ATOM 266 CB ILE A 422 7.946 -1.393 -2.916 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.782 0.048 -2.430 1.00 0.00 C ATOM 268 CG2 ILE A 422 9.089 -1.494 -3.914 1.00 0.00 C ATOM 269 CD1 ILE A 422 8.920 0.523 -1.554 1.00 0.00 C ATOM 0 H ILE A 422 5.764 -1.406 -1.706 1.00 0.00 H new ATOM 0 HA ILE A 422 6.386 -1.263 -4.401 1.00 0.00 H new ATOM 0 HB ILE A 422 8.183 -2.022 -2.058 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.700 0.707 -3.294 1.00 0.00 H new ATOM 0 HG13 ILE A 422 6.848 0.132 -1.875 1.00 0.00 H new ATOM 0 HG21 ILE A 422 10.008 -1.135 -3.452 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.217 -2.533 -4.217 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.862 -0.886 -4.790 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.737 1.553 -1.246 1.00 0.00 H new ATOM 0 HD12 ILE A 422 8.989 -0.113 -0.671 1.00 0.00 H new ATOM 0 HD13 ILE A 422 9.855 0.472 -2.112 1.00 0.00 H new ATOM 281 N ARG A 423 6.432 -4.286 -3.195 1.00 0.00 N ATOM 282 CA ARG A 423 6.565 -5.698 -3.532 1.00 0.00 C ATOM 283 C ARG A 423 5.390 -6.165 -4.387 1.00 0.00 C ATOM 284 O ARG A 423 4.309 -5.577 -4.351 1.00 0.00 O ATOM 285 CB ARG A 423 6.651 -6.543 -2.260 1.00 0.00 C ATOM 286 CG ARG A 423 7.882 -6.250 -1.417 1.00 0.00 C ATOM 287 CD ARG A 423 8.248 -7.434 -0.535 1.00 0.00 C ATOM 288 NE ARG A 423 8.627 -8.605 -1.321 1.00 0.00 N ATOM 289 CZ ARG A 423 9.122 -9.717 -0.791 1.00 0.00 C ATOM 290 NH1 ARG A 423 9.296 -9.810 0.521 1.00 0.00 N ATOM 291 NH2 ARG A 423 9.444 -10.741 -1.572 1.00 0.00 N ATOM 0 H ARG A 423 6.013 -4.108 -2.282 1.00 0.00 H new ATOM 0 HA ARG A 423 7.483 -5.824 -4.106 1.00 0.00 H new ATOM 0 HB2 ARG A 423 5.759 -6.370 -1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 423 6.651 -7.598 -2.534 1.00 0.00 H new ATOM 0 HG2 ARG A 423 8.721 -6.007 -2.069 1.00 0.00 H new ATOM 0 HG3 ARG A 423 7.698 -5.374 -0.795 1.00 0.00 H new ATOM 0 HD2 ARG A 423 9.072 -7.156 0.122 1.00 0.00 H new ATOM 0 HD3 ARG A 423 7.402 -7.685 0.105 1.00 0.00 H new ATOM 0 HE ARG A 423 8.505 -8.566 -2.333 1.00 0.00 H new ATOM 0 HH11 ARG A 423 9.049 -9.026 1.125 1.00 0.00 H new ATOM 0 HH12 ARG A 423 9.676 -10.666 0.926 1.00 0.00 H new ATOM 0 HH21 ARG A 423 9.311 -10.674 -2.581 1.00 0.00 H new ATOM 0 HH22 ARG A 423 9.824 -11.595 -1.163 1.00 0.00 H new ATOM 305 N LYS A 424 5.609 -7.227 -5.155 1.00 0.00 N ATOM 306 CA LYS A 424 4.570 -7.775 -6.019 1.00 0.00 C ATOM 307 C LYS A 424 3.995 -9.059 -5.431 1.00 0.00 C ATOM 308 O LYS A 424 3.599 -9.965 -6.163 1.00 0.00 O ATOM 309 CB LYS A 424 5.131 -8.048 -7.416 1.00 0.00 C ATOM 310 CG LYS A 424 4.061 -8.170 -8.488 1.00 0.00 C ATOM 311 CD LYS A 424 4.027 -9.567 -9.084 1.00 0.00 C ATOM 312 CE LYS A 424 4.957 -9.685 -10.282 1.00 0.00 C ATOM 313 NZ LYS A 424 5.185 -11.105 -10.669 1.00 0.00 N ATOM 0 H LYS A 424 6.498 -7.726 -5.197 1.00 0.00 H new ATOM 0 HA LYS A 424 3.769 -7.039 -6.093 1.00 0.00 H new ATOM 0 HB2 LYS A 424 5.815 -7.244 -7.687 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.715 -8.968 -7.391 1.00 0.00 H new ATOM 0 HG2 LYS A 424 3.087 -7.932 -8.060 1.00 0.00 H new ATOM 0 HG3 LYS A 424 4.250 -7.441 -9.276 1.00 0.00 H new ATOM 0 HD2 LYS A 424 4.315 -10.294 -8.325 1.00 0.00 H new ATOM 0 HD3 LYS A 424 3.009 -9.810 -9.387 1.00 0.00 H new ATOM 0 HE2 LYS A 424 4.532 -9.142 -11.126 1.00 0.00 H new ATOM 0 HE3 LYS A 424 5.912 -9.214 -10.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 5.824 -11.143 -11.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 5.614 -11.617 -9.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 4.277 -11.547 -10.917 1.00 0.00 H new ATOM 327 N SER A 425 3.950 -9.129 -4.104 1.00 0.00 N ATOM 328 CA SER A 425 3.425 -10.304 -3.418 1.00 0.00 C ATOM 329 C SER A 425 2.587 -9.897 -2.209 1.00 0.00 C ATOM 330 O SER A 425 1.496 -10.425 -1.990 1.00 0.00 O ATOM 331 CB SER A 425 4.571 -11.216 -2.975 1.00 0.00 C ATOM 332 OG SER A 425 5.239 -10.683 -1.844 1.00 0.00 O ATOM 0 H SER A 425 4.271 -8.386 -3.483 1.00 0.00 H new ATOM 0 HA SER A 425 2.787 -10.847 -4.115 1.00 0.00 H new ATOM 0 HB2 SER A 425 4.181 -12.206 -2.738 1.00 0.00 H new ATOM 0 HB3 SER A 425 5.279 -11.340 -3.794 1.00 0.00 H new ATOM 0 HG SER A 425 5.966 -11.285 -1.580 1.00 0.00 H new ATOM 338 N HIS A 426 3.105 -8.955 -1.428 1.00 0.00 N ATOM 339 CA HIS A 426 2.405 -8.477 -0.241 1.00 0.00 C ATOM 340 C HIS A 426 1.063 -7.854 -0.616 1.00 0.00 C ATOM 341 O HIS A 426 0.121 -7.862 0.177 1.00 0.00 O ATOM 342 CB HIS A 426 3.263 -7.455 0.506 1.00 0.00 C ATOM 343 CG HIS A 426 2.856 -7.261 1.934 1.00 0.00 C ATOM 344 ND1 HIS A 426 1.698 -6.813 2.472 1.00 0.00 N flip ATOM 345 CD2 HIS A 426 3.688 -7.539 2.998 1.00 0.00 C flip ATOM 346 CE1 HIS A 426 1.849 -6.828 3.837 1.00 0.00 C flip ATOM 347 NE2 HIS A 426 3.059 -7.271 4.128 1.00 0.00 N flip ATOM 0 H HIS A 426 4.006 -8.508 -1.595 1.00 0.00 H new ATOM 0 HA HIS A 426 2.220 -9.331 0.410 1.00 0.00 H new ATOM 0 HB2 HIS A 426 4.305 -7.775 0.474 1.00 0.00 H new ATOM 0 HB3 HIS A 426 3.207 -6.498 -0.012 1.00 0.00 H new ATOM 0 HD1 HIS A 426 0.867 -6.519 1.959 1.00 0.00 H new ATOM 0 HD2 HIS A 426 4.697 -7.917 2.920 1.00 0.00 H new ATOM 0 HE1 HIS A 426 1.101 -6.527 4.555 1.00 0.00 H new ATOM 355 N PHE A 427 0.985 -7.315 -1.828 1.00 0.00 N ATOM 356 CA PHE A 427 -0.241 -6.687 -2.307 1.00 0.00 C ATOM 357 C PHE A 427 -1.269 -7.739 -2.712 1.00 0.00 C ATOM 358 O PHE A 427 -2.399 -7.739 -2.222 1.00 0.00 O ATOM 359 CB PHE A 427 0.061 -5.770 -3.494 1.00 0.00 C ATOM 360 CG PHE A 427 -1.170 -5.231 -4.164 1.00 0.00 C ATOM 361 CD1 PHE A 427 -2.081 -4.464 -3.455 1.00 0.00 C ATOM 362 CD2 PHE A 427 -1.417 -5.492 -5.502 1.00 0.00 C ATOM 363 CE1 PHE A 427 -3.216 -3.967 -4.069 1.00 0.00 C ATOM 364 CE2 PHE A 427 -2.550 -4.996 -6.121 1.00 0.00 C ATOM 365 CZ PHE A 427 -3.450 -4.234 -5.403 1.00 0.00 C ATOM 0 H PHE A 427 1.756 -7.300 -2.496 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.657 -6.093 -1.493 1.00 0.00 H new ATOM 0 HB2 PHE A 427 0.673 -4.936 -3.152 1.00 0.00 H new ATOM 0 HB3 PHE A 427 0.652 -6.320 -4.226 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.902 -4.252 -2.411 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -0.717 -6.089 -6.068 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.918 -3.371 -3.506 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -2.731 -5.205 -7.165 1.00 0.00 H new ATOM 0 HZ PHE A 427 -4.336 -3.847 -5.884 1.00 0.00 H new ATOM 375 N ILE A 428 -0.870 -8.634 -3.609 1.00 0.00 N ATOM 376 CA ILE A 428 -1.755 -9.692 -4.079 1.00 0.00 C ATOM 377 C ILE A 428 -2.305 -10.507 -2.914 1.00 0.00 C ATOM 378 O ILE A 428 -3.432 -11.000 -2.963 1.00 0.00 O ATOM 379 CB ILE A 428 -1.033 -10.637 -5.057 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.481 -9.850 -6.248 1.00 0.00 C ATOM 381 CG2 ILE A 428 -1.978 -11.731 -5.532 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.328 -10.695 -7.207 1.00 0.00 C ATOM 0 H ILE A 428 0.061 -8.647 -4.025 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.580 -9.205 -4.600 1.00 0.00 H new ATOM 0 HB ILE A 428 -0.198 -11.105 -4.536 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -1.311 -9.395 -6.789 1.00 0.00 H new ATOM 0 HG13 ILE A 428 0.143 -9.036 -5.878 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.453 -12.391 -6.223 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.328 -12.307 -4.675 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -2.831 -11.280 -6.039 1.00 0.00 H new ATOM 0 HD11 ILE A 428 0.688 -10.072 -8.026 1.00 0.00 H new ATOM 0 HD12 ILE A 428 1.178 -11.129 -6.681 1.00 0.00 H new ATOM 0 HD13 ILE A 428 -0.298 -11.493 -7.606 1.00 0.00 H new ATOM 394 N THR A 429 -1.502 -10.644 -1.864 1.00 0.00 N ATOM 395 CA THR A 429 -1.907 -11.399 -0.684 1.00 0.00 C ATOM 396 C THR A 429 -2.718 -10.531 0.272 1.00 0.00 C ATOM 397 O THR A 429 -3.536 -11.036 1.041 1.00 0.00 O ATOM 398 CB THR A 429 -0.688 -11.968 0.065 1.00 0.00 C ATOM 399 OG1 THR A 429 0.057 -12.834 -0.798 1.00 0.00 O ATOM 400 CG2 THR A 429 -1.124 -12.732 1.306 1.00 0.00 C ATOM 0 H THR A 429 -0.566 -10.242 -1.806 1.00 0.00 H new ATOM 0 HA THR A 429 -2.526 -12.225 -1.034 1.00 0.00 H new ATOM 0 HB THR A 429 -0.057 -11.134 0.374 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.660 -12.300 -1.356 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.246 -13.125 1.819 1.00 0.00 H new ATOM 0 HG22 THR A 429 -1.665 -12.062 1.974 1.00 0.00 H new ATOM 0 HG23 THR A 429 -1.774 -13.557 1.015 1.00 0.00 H new ATOM 408 N HIS A 430 -2.486 -9.223 0.218 1.00 0.00 N ATOM 409 CA HIS A 430 -3.197 -8.285 1.079 1.00 0.00 C ATOM 410 C HIS A 430 -4.634 -8.093 0.604 1.00 0.00 C ATOM 411 O HIS A 430 -5.486 -7.617 1.353 1.00 0.00 O ATOM 412 CB HIS A 430 -2.473 -6.939 1.108 1.00 0.00 C ATOM 413 CG HIS A 430 -3.222 -5.872 1.847 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.305 -5.826 3.222 1.00 0.00 N ATOM 415 CD2 HIS A 430 -3.923 -4.807 1.393 1.00 0.00 C ATOM 416 CE1 HIS A 430 -4.026 -4.779 3.583 1.00 0.00 C ATOM 417 NE2 HIS A 430 -4.413 -4.144 2.491 1.00 0.00 N ATOM 0 H HIS A 430 -1.812 -8.789 -0.412 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.219 -8.700 2.087 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -1.495 -7.072 1.571 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -2.299 -6.607 0.084 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -4.070 -4.530 0.359 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -4.259 -4.491 4.598 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -4.983 -3.299 2.467 1.00 0.00 H new ATOM 425 N GLU A 431 -4.895 -8.467 -0.645 1.00 0.00 N ATOM 426 CA GLU A 431 -6.228 -8.334 -1.219 1.00 0.00 C ATOM 427 C GLU A 431 -7.154 -9.433 -0.705 1.00 0.00 C ATOM 428 O GLU A 431 -8.376 -9.284 -0.714 1.00 0.00 O ATOM 429 CB GLU A 431 -6.158 -8.385 -2.746 1.00 0.00 C ATOM 430 CG GLU A 431 -5.988 -7.020 -3.394 1.00 0.00 C ATOM 431 CD GLU A 431 -7.087 -6.050 -3.006 1.00 0.00 C ATOM 432 OE1 GLU A 431 -8.253 -6.483 -2.905 1.00 0.00 O ATOM 433 OE2 GLU A 431 -6.779 -4.856 -2.805 1.00 0.00 O ATOM 0 H GLU A 431 -4.201 -8.864 -1.278 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.632 -7.369 -0.913 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -5.326 -9.024 -3.042 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -7.068 -8.848 -3.128 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -5.023 -6.603 -3.107 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -5.976 -7.135 -4.478 1.00 0.00 H new ATOM 440 N ARG A 432 -6.562 -10.535 -0.258 1.00 0.00 N ATOM 441 CA ARG A 432 -7.333 -11.660 0.259 1.00 0.00 C ATOM 442 C ARG A 432 -8.162 -11.242 1.470 1.00 0.00 C ATOM 443 O ARG A 432 -9.349 -11.556 1.560 1.00 0.00 O ATOM 444 CB ARG A 432 -6.401 -12.813 0.639 1.00 0.00 C ATOM 445 CG ARG A 432 -5.736 -13.477 -0.556 1.00 0.00 C ATOM 446 CD ARG A 432 -4.553 -14.332 -0.130 1.00 0.00 C ATOM 447 NE ARG A 432 -4.315 -15.438 -1.055 1.00 0.00 N ATOM 448 CZ ARG A 432 -3.199 -16.158 -1.068 1.00 0.00 C ATOM 449 NH1 ARG A 432 -2.224 -15.890 -0.211 1.00 0.00 N ATOM 450 NH2 ARG A 432 -3.057 -17.148 -1.940 1.00 0.00 N ATOM 0 H ARG A 432 -5.552 -10.673 -0.243 1.00 0.00 H new ATOM 0 HA ARG A 432 -8.012 -11.993 -0.526 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.630 -12.439 1.312 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -6.969 -13.562 1.191 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -6.463 -14.096 -1.081 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -5.401 -12.714 -1.258 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -3.659 -13.711 -0.071 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -4.733 -14.728 0.870 1.00 0.00 H new ATOM 0 HE ARG A 432 -5.046 -15.670 -1.728 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -2.330 -15.129 0.460 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -1.368 -16.444 -0.223 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -3.805 -17.357 -2.601 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -2.200 -17.700 -1.949 1.00 0.00 H new ATOM 464 N ILE A 433 -7.528 -10.532 2.397 1.00 0.00 N ATOM 465 CA ILE A 433 -8.207 -10.070 3.601 1.00 0.00 C ATOM 466 C ILE A 433 -9.377 -9.155 3.256 1.00 0.00 C ATOM 467 O ILE A 433 -10.278 -8.947 4.070 1.00 0.00 O ATOM 468 CB ILE A 433 -7.242 -9.320 4.539 1.00 0.00 C ATOM 469 CG1 ILE A 433 -7.908 -9.063 5.892 1.00 0.00 C ATOM 470 CG2 ILE A 433 -6.798 -8.010 3.904 1.00 0.00 C ATOM 471 CD1 ILE A 433 -7.009 -8.359 6.884 1.00 0.00 C ATOM 0 H ILE A 433 -6.546 -10.264 2.337 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.581 -10.957 4.112 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.361 -9.940 4.701 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -8.805 -8.464 5.738 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -8.229 -10.014 6.316 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -6.117 -7.491 4.578 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -6.289 -8.216 2.962 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -7.670 -7.383 3.716 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -7.547 -8.210 7.820 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -6.123 -8.967 7.067 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -6.708 -7.392 6.480 1.00 0.00 H new ATOM 483 N HIS A 434 -9.358 -8.611 2.043 1.00 0.00 N ATOM 484 CA HIS A 434 -10.420 -7.720 1.589 1.00 0.00 C ATOM 485 C HIS A 434 -11.495 -8.496 0.834 1.00 0.00 C ATOM 486 O HIS A 434 -12.656 -8.530 1.245 1.00 0.00 O ATOM 487 CB HIS A 434 -9.844 -6.622 0.694 1.00 0.00 C ATOM 488 CG HIS A 434 -9.098 -5.565 1.449 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.285 -5.326 2.794 1.00 0.00 N ATOM 490 CD2 HIS A 434 -8.158 -4.681 1.039 1.00 0.00 C ATOM 491 CE1 HIS A 434 -8.494 -4.341 3.178 1.00 0.00 C ATOM 492 NE2 HIS A 434 -7.799 -3.932 2.132 1.00 0.00 N ATOM 0 H HIS A 434 -8.620 -8.771 1.358 1.00 0.00 H new ATOM 0 HA HIS A 434 -10.877 -7.262 2.466 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -9.175 -7.075 -0.038 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -10.656 -6.155 0.137 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -7.764 -4.583 0.038 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -8.427 -3.938 4.178 1.00 0.00 H new ATOM 0 HE2 HIS A 434 -7.108 -3.182 2.136 1.00 0.00 H new