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 175:sc= 0.428 USER MOD Set 1.2: A 417 CYS SG : rot -50:sc= 0.609 USER MOD Set 1.3: A 430 HIS : no HD1:sc= -0.437 K(o=0.12,f=-5.7!) USER MOD Set 1.4: A 434 HIS : no HE2:sc= -0.484 K(o=0.12,f=-0.45) USER MOD Single : A 410 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 412 TYR OH : rot 150:sc= -0.138 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+ 146:sc= -0.0623 (180deg=-0.663) USER MOD Single : A 425 SER OG : rot 180:sc= 0 USER MOD Single : A 426 HIS : no HD1:sc= -0.136 X(o=-0.14,f=0) USER MOD Single : A 429 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.663 5.786 -7.378 1.00 0.00 N ATOM 82 CA LYS A 410 3.811 4.760 -6.353 1.00 0.00 C ATOM 83 C LYS A 410 3.449 3.384 -6.903 1.00 0.00 C ATOM 84 O LYS A 410 2.767 3.256 -7.920 1.00 0.00 O ATOM 85 CB LYS A 410 2.931 5.086 -5.144 1.00 0.00 C ATOM 86 CG LYS A 410 3.616 5.964 -4.112 1.00 0.00 C ATOM 87 CD LYS A 410 2.609 6.771 -3.310 1.00 0.00 C ATOM 88 CE LYS A 410 3.295 7.817 -2.444 1.00 0.00 C ATOM 89 NZ LYS A 410 2.359 8.419 -1.455 1.00 0.00 N ATOM 0 HA LYS A 410 4.855 4.743 -6.040 1.00 0.00 H new ATOM 0 HB2 LYS A 410 2.025 5.584 -5.489 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.622 4.155 -4.669 1.00 0.00 H new ATOM 0 HG2 LYS A 410 4.205 5.342 -3.438 1.00 0.00 H new ATOM 0 HG3 LYS A 410 4.310 6.640 -4.611 1.00 0.00 H new ATOM 0 HD2 LYS A 410 1.910 7.260 -3.989 1.00 0.00 H new ATOM 0 HD3 LYS A 410 2.024 6.101 -2.679 1.00 0.00 H new ATOM 0 HE2 LYS A 410 4.134 7.360 -1.919 1.00 0.00 H new ATOM 0 HE3 LYS A 410 3.706 8.602 -3.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 2.865 9.127 -0.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 1.572 8.877 -1.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 1.986 7.674 -0.832 1.00 0.00 H new ATOM 103 N PRO A 411 3.914 2.330 -6.216 1.00 0.00 N ATOM 104 CA PRO A 411 3.649 0.945 -6.617 1.00 0.00 C ATOM 105 C PRO A 411 2.189 0.553 -6.420 1.00 0.00 C ATOM 106 O PRO A 411 1.329 1.410 -6.213 1.00 0.00 O ATOM 107 CB PRO A 411 4.552 0.128 -5.689 1.00 0.00 C ATOM 108 CG PRO A 411 4.743 0.992 -4.490 1.00 0.00 C ATOM 109 CD PRO A 411 4.733 2.409 -4.995 1.00 0.00 C ATOM 0 HA PRO A 411 3.846 0.783 -7.677 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.090 -0.822 -5.423 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.504 -0.103 -6.166 1.00 0.00 H new ATOM 0 HG2 PRO A 411 3.947 0.831 -3.762 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.684 0.763 -3.990 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.301 3.093 -4.265 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.740 2.766 -5.209 1.00 0.00 H new ATOM 117 N TYR A 412 1.915 -0.745 -6.486 1.00 0.00 N ATOM 118 CA TYR A 412 0.558 -1.249 -6.316 1.00 0.00 C ATOM 119 C TYR A 412 -0.083 -0.676 -5.056 1.00 0.00 C ATOM 120 O TYR A 412 0.230 -1.093 -3.941 1.00 0.00 O ATOM 121 CB TYR A 412 0.564 -2.777 -6.249 1.00 0.00 C ATOM 122 CG TYR A 412 1.326 -3.430 -7.380 1.00 0.00 C ATOM 123 CD1 TYR A 412 0.730 -3.637 -8.618 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.643 -3.839 -7.211 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.423 -4.234 -9.654 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.344 -4.435 -8.242 1.00 0.00 C ATOM 127 CZ TYR A 412 2.729 -4.631 -9.461 1.00 0.00 C ATOM 128 OH TYR A 412 3.423 -5.224 -10.490 1.00 0.00 O ATOM 0 H TYR A 412 2.615 -1.467 -6.656 1.00 0.00 H new ATOM 0 HA TYR A 412 -0.030 -0.932 -7.177 1.00 0.00 H new ATOM 0 HB2 TYR A 412 1.001 -3.089 -5.300 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.465 -3.137 -6.260 1.00 0.00 H new ATOM 0 HD1 TYR A 412 -0.293 -3.326 -8.773 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.127 -3.689 -6.257 1.00 0.00 H new ATOM 0 HE1 TYR A 412 0.944 -4.389 -10.610 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.368 -4.746 -8.094 1.00 0.00 H new ATOM 0 HH TYR A 412 4.377 -5.017 -10.403 1.00 0.00 H new ATOM 138 N VAL A 413 -0.984 0.283 -5.242 1.00 0.00 N ATOM 139 CA VAL A 413 -1.672 0.914 -4.122 1.00 0.00 C ATOM 140 C VAL A 413 -3.093 0.380 -3.979 1.00 0.00 C ATOM 141 O VAL A 413 -3.930 0.565 -4.863 1.00 0.00 O ATOM 142 CB VAL A 413 -1.724 2.444 -4.285 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.473 3.080 -3.123 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.319 3.015 -4.401 1.00 0.00 C ATOM 0 H VAL A 413 -1.255 0.640 -6.158 1.00 0.00 H new ATOM 0 HA VAL A 413 -1.104 0.671 -3.224 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.263 2.676 -5.204 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.499 4.162 -3.256 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.492 2.693 -3.091 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -1.965 2.841 -2.189 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.375 4.098 -4.516 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.247 2.774 -3.501 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.179 2.583 -5.269 1.00 0.00 H new ATOM 154 N CYS A 414 -3.360 -0.283 -2.859 1.00 0.00 N ATOM 155 CA CYS A 414 -4.680 -0.844 -2.598 1.00 0.00 C ATOM 156 C CYS A 414 -5.766 0.212 -2.779 1.00 0.00 C ATOM 157 O CYS A 414 -5.668 1.318 -2.247 1.00 0.00 O ATOM 158 CB CYS A 414 -4.743 -1.418 -1.181 1.00 0.00 C ATOM 159 SG CYS A 414 -6.135 -2.559 -0.901 1.00 0.00 S ATOM 0 H CYS A 414 -2.679 -0.445 -2.117 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.854 -1.646 -3.316 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -3.810 -1.942 -0.971 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.813 -0.595 -0.470 1.00 0.00 H new ATOM 0 HG CYS A 414 -6.036 -3.082 0.285 1.00 0.00 H new ATOM 164 N THR A 415 -6.803 -0.136 -3.535 1.00 0.00 N ATOM 165 CA THR A 415 -7.907 0.781 -3.788 1.00 0.00 C ATOM 166 C THR A 415 -9.052 0.547 -2.808 1.00 0.00 C ATOM 167 O THR A 415 -10.205 0.859 -3.103 1.00 0.00 O ATOM 168 CB THR A 415 -8.439 0.636 -5.226 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.931 -0.692 -5.435 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.348 0.944 -6.240 1.00 0.00 C ATOM 0 H THR A 415 -6.901 -1.047 -3.983 1.00 0.00 H new ATOM 0 HA THR A 415 -7.517 1.790 -3.653 1.00 0.00 H new ATOM 0 HB THR A 415 -9.252 1.349 -5.363 1.00 0.00 H new ATOM 0 HG1 THR A 415 -9.269 -0.775 -6.351 1.00 0.00 H new ATOM 0 HG21 THR A 415 -7.747 0.835 -7.248 1.00 0.00 H new ATOM 0 HG22 THR A 415 -6.997 1.966 -6.097 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.517 0.252 -6.102 1.00 0.00 H new ATOM 178 N GLU A 416 -8.724 -0.003 -1.643 1.00 0.00 N ATOM 179 CA GLU A 416 -9.727 -0.278 -0.621 1.00 0.00 C ATOM 180 C GLU A 416 -9.375 0.421 0.689 1.00 0.00 C ATOM 181 O GLU A 416 -10.255 0.887 1.414 1.00 0.00 O ATOM 182 CB GLU A 416 -9.851 -1.785 -0.389 1.00 0.00 C ATOM 183 CG GLU A 416 -10.894 -2.158 0.651 1.00 0.00 C ATOM 184 CD GLU A 416 -12.197 -1.403 0.467 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.762 -1.459 -0.645 1.00 0.00 O ATOM 186 OE2 GLU A 416 -12.650 -0.756 1.434 1.00 0.00 O ATOM 0 H GLU A 416 -7.773 -0.266 -1.384 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.683 0.108 -0.974 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -10.102 -2.270 -1.333 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -8.883 -2.177 -0.077 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -11.088 -3.229 0.597 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -10.498 -1.955 1.646 1.00 0.00 H new ATOM 193 N CYS A 417 -8.082 0.491 0.986 1.00 0.00 N ATOM 194 CA CYS A 417 -7.611 1.132 2.208 1.00 0.00 C ATOM 195 C CYS A 417 -6.693 2.308 1.887 1.00 0.00 C ATOM 196 O CYS A 417 -6.762 3.356 2.528 1.00 0.00 O ATOM 197 CB CYS A 417 -6.873 0.121 3.088 1.00 0.00 C ATOM 198 SG CYS A 417 -5.592 -0.832 2.211 1.00 0.00 S ATOM 0 H CYS A 417 -7.341 0.111 0.397 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.480 1.508 2.748 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -6.411 0.650 3.921 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -7.599 -0.572 3.514 1.00 0.00 H new ATOM 0 HG CYS A 417 -6.095 -1.336 1.123 1.00 0.00 H new ATOM 203 N GLY A 418 -5.834 2.126 0.889 1.00 0.00 N ATOM 204 CA GLY A 418 -4.915 3.179 0.499 1.00 0.00 C ATOM 205 C GLY A 418 -3.490 2.893 0.928 1.00 0.00 C ATOM 206 O GLY A 418 -2.787 3.783 1.409 1.00 0.00 O ATOM 0 H GLY A 418 -5.758 1.268 0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -4.947 3.303 -0.583 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.241 4.122 0.938 1.00 0.00 H new ATOM 210 N LYS A 419 -3.060 1.648 0.755 1.00 0.00 N ATOM 211 CA LYS A 419 -1.709 1.245 1.127 1.00 0.00 C ATOM 212 C LYS A 419 -0.900 0.850 -0.104 1.00 0.00 C ATOM 213 O LYS A 419 -1.395 0.146 -0.984 1.00 0.00 O ATOM 214 CB LYS A 419 -1.757 0.077 2.115 1.00 0.00 C ATOM 215 CG LYS A 419 -1.791 0.512 3.570 1.00 0.00 C ATOM 216 CD LYS A 419 -3.213 0.761 4.044 1.00 0.00 C ATOM 217 CE LYS A 419 -3.236 1.552 5.343 1.00 0.00 C ATOM 218 NZ LYS A 419 -2.669 0.772 6.478 1.00 0.00 N ATOM 0 H LYS A 419 -3.629 0.899 0.359 1.00 0.00 H new ATOM 0 HA LYS A 419 -1.221 2.096 1.603 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.638 -0.529 1.905 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -0.887 -0.559 1.955 1.00 0.00 H new ATOM 0 HG2 LYS A 419 -1.329 -0.255 4.191 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -1.201 1.420 3.693 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -3.764 1.304 3.276 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -3.722 -0.192 4.188 1.00 0.00 H new ATOM 0 HE2 LYS A 419 -2.669 2.474 5.217 1.00 0.00 H new ATOM 0 HE3 LYS A 419 -4.262 1.838 5.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 -2.703 1.346 7.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 -3.226 -0.096 6.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 -1.682 0.520 6.268 1.00 0.00 H new ATOM 232 N ALA A 420 0.346 1.308 -0.159 1.00 0.00 N ATOM 233 CA ALA A 420 1.224 0.999 -1.281 1.00 0.00 C ATOM 234 C ALA A 420 2.077 -0.231 -0.989 1.00 0.00 C ATOM 235 O ALA A 420 2.466 -0.472 0.153 1.00 0.00 O ATOM 236 CB ALA A 420 2.110 2.194 -1.602 1.00 0.00 C ATOM 0 H ALA A 420 0.770 1.894 0.560 1.00 0.00 H new ATOM 0 HA ALA A 420 0.601 0.779 -2.148 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.761 1.949 -2.442 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.487 3.049 -1.863 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.718 2.440 -0.732 1.00 0.00 H new ATOM 242 N PHE A 421 2.362 -1.007 -2.029 1.00 0.00 N ATOM 243 CA PHE A 421 3.167 -2.214 -1.884 1.00 0.00 C ATOM 244 C PHE A 421 4.209 -2.311 -2.995 1.00 0.00 C ATOM 245 O PHE A 421 3.893 -2.685 -4.125 1.00 0.00 O ATOM 246 CB PHE A 421 2.272 -3.455 -1.899 1.00 0.00 C ATOM 247 CG PHE A 421 1.207 -3.439 -0.840 1.00 0.00 C ATOM 248 CD1 PHE A 421 1.463 -3.941 0.426 1.00 0.00 C ATOM 249 CD2 PHE A 421 -0.050 -2.923 -1.111 1.00 0.00 C ATOM 250 CE1 PHE A 421 0.486 -3.927 1.403 1.00 0.00 C ATOM 251 CE2 PHE A 421 -1.031 -2.907 -0.138 1.00 0.00 C ATOM 252 CZ PHE A 421 -0.763 -3.410 1.120 1.00 0.00 C ATOM 0 H PHE A 421 2.048 -0.822 -2.981 1.00 0.00 H new ATOM 0 HA PHE A 421 3.686 -2.161 -0.927 1.00 0.00 H new ATOM 0 HB2 PHE A 421 1.799 -3.540 -2.877 1.00 0.00 H new ATOM 0 HB3 PHE A 421 2.892 -4.342 -1.766 1.00 0.00 H new ATOM 0 HD1 PHE A 421 2.438 -4.348 0.652 1.00 0.00 H new ATOM 0 HD2 PHE A 421 -0.265 -2.529 -2.093 1.00 0.00 H new ATOM 0 HE1 PHE A 421 0.699 -4.320 2.386 1.00 0.00 H new ATOM 0 HE2 PHE A 421 -2.007 -2.501 -0.361 1.00 0.00 H new ATOM 0 HZ PHE A 421 -1.529 -3.399 1.881 1.00 0.00 H new ATOM 262 N ILE A 422 5.450 -1.970 -2.665 1.00 0.00 N ATOM 263 CA ILE A 422 6.538 -2.018 -3.634 1.00 0.00 C ATOM 264 C ILE A 422 6.710 -3.425 -4.198 1.00 0.00 C ATOM 265 O ILE A 422 7.029 -3.598 -5.374 1.00 0.00 O ATOM 266 CB ILE A 422 7.869 -1.561 -3.010 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.727 -0.154 -2.425 1.00 0.00 C ATOM 268 CG2 ILE A 422 8.982 -1.599 -4.047 1.00 0.00 C ATOM 269 CD1 ILE A 422 8.869 0.240 -1.515 1.00 0.00 C ATOM 0 H ILE A 422 5.727 -1.658 -1.734 1.00 0.00 H new ATOM 0 HA ILE A 422 6.272 -1.335 -4.441 1.00 0.00 H new ATOM 0 HB ILE A 422 8.128 -2.246 -2.203 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.659 0.565 -3.241 1.00 0.00 H new ATOM 0 HG13 ILE A 422 6.792 -0.093 -1.868 1.00 0.00 H new ATOM 0 HG21 ILE A 422 9.916 -1.273 -3.590 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.096 -2.616 -4.421 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.732 -0.935 -4.874 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.702 1.249 -1.137 1.00 0.00 H new ATOM 0 HD12 ILE A 422 8.925 -0.456 -0.678 1.00 0.00 H new ATOM 0 HD13 ILE A 422 9.805 0.212 -2.073 1.00 0.00 H new ATOM 281 N ARG A 423 6.495 -4.426 -3.351 1.00 0.00 N ATOM 282 CA ARG A 423 6.626 -5.818 -3.764 1.00 0.00 C ATOM 283 C ARG A 423 5.365 -6.293 -4.481 1.00 0.00 C ATOM 284 O ARG A 423 4.269 -5.790 -4.232 1.00 0.00 O ATOM 285 CB ARG A 423 6.902 -6.708 -2.552 1.00 0.00 C ATOM 286 CG ARG A 423 8.322 -6.592 -2.021 1.00 0.00 C ATOM 287 CD ARG A 423 8.419 -7.066 -0.579 1.00 0.00 C ATOM 288 NE ARG A 423 9.616 -6.558 0.085 1.00 0.00 N ATOM 289 CZ ARG A 423 9.720 -5.325 0.569 1.00 0.00 C ATOM 290 NH1 ARG A 423 8.704 -4.480 0.465 1.00 0.00 N ATOM 291 NH2 ARG A 423 10.843 -4.936 1.161 1.00 0.00 N ATOM 0 H ARG A 423 6.229 -4.299 -2.374 1.00 0.00 H new ATOM 0 HA ARG A 423 7.465 -5.888 -4.456 1.00 0.00 H new ATOM 0 HB2 ARG A 423 6.203 -6.450 -1.756 1.00 0.00 H new ATOM 0 HB3 ARG A 423 6.708 -7.746 -2.822 1.00 0.00 H new ATOM 0 HG2 ARG A 423 8.994 -7.182 -2.645 1.00 0.00 H new ATOM 0 HG3 ARG A 423 8.653 -5.556 -2.087 1.00 0.00 H new ATOM 0 HD2 ARG A 423 7.535 -6.741 -0.030 1.00 0.00 H new ATOM 0 HD3 ARG A 423 8.426 -8.156 -0.555 1.00 0.00 H new ATOM 0 HE ARG A 423 10.416 -7.184 0.183 1.00 0.00 H new ATOM 0 HH11 ARG A 423 7.839 -4.776 0.012 1.00 0.00 H new ATOM 0 HH12 ARG A 423 8.787 -3.534 0.838 1.00 0.00 H new ATOM 0 HH21 ARG A 423 11.626 -5.584 1.244 1.00 0.00 H new ATOM 0 HH22 ARG A 423 10.922 -3.989 1.532 1.00 0.00 H new ATOM 305 N LYS A 424 5.529 -7.264 -5.373 1.00 0.00 N ATOM 306 CA LYS A 424 4.405 -7.809 -6.126 1.00 0.00 C ATOM 307 C LYS A 424 3.883 -9.086 -5.477 1.00 0.00 C ATOM 308 O LYS A 424 3.312 -9.946 -6.147 1.00 0.00 O ATOM 309 CB LYS A 424 4.823 -8.092 -7.571 1.00 0.00 C ATOM 310 CG LYS A 424 3.654 -8.160 -8.539 1.00 0.00 C ATOM 311 CD LYS A 424 3.977 -9.029 -9.742 1.00 0.00 C ATOM 312 CE LYS A 424 4.954 -8.340 -10.682 1.00 0.00 C ATOM 313 NZ LYS A 424 6.370 -8.596 -10.296 1.00 0.00 N ATOM 0 H LYS A 424 6.429 -7.690 -5.592 1.00 0.00 H new ATOM 0 HA LYS A 424 3.605 -7.069 -6.124 1.00 0.00 H new ATOM 0 HB2 LYS A 424 5.512 -7.314 -7.900 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.368 -9.036 -7.605 1.00 0.00 H new ATOM 0 HG2 LYS A 424 2.778 -8.558 -8.026 1.00 0.00 H new ATOM 0 HG3 LYS A 424 3.398 -7.155 -8.873 1.00 0.00 H new ATOM 0 HD2 LYS A 424 4.401 -9.975 -9.405 1.00 0.00 H new ATOM 0 HD3 LYS A 424 3.058 -9.264 -10.279 1.00 0.00 H new ATOM 0 HE2 LYS A 424 4.786 -8.690 -11.700 1.00 0.00 H new ATOM 0 HE3 LYS A 424 4.765 -7.266 -10.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 6.959 -8.648 -11.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 6.709 -7.823 -9.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 6.431 -9.496 -9.778 1.00 0.00 H new ATOM 327 N SER A 425 4.081 -9.203 -4.167 1.00 0.00 N ATOM 328 CA SER A 425 3.631 -10.377 -3.428 1.00 0.00 C ATOM 329 C SER A 425 2.736 -9.974 -2.260 1.00 0.00 C ATOM 330 O SER A 425 1.674 -10.559 -2.046 1.00 0.00 O ATOM 331 CB SER A 425 4.832 -11.172 -2.913 1.00 0.00 C ATOM 332 OG SER A 425 4.429 -12.429 -2.398 1.00 0.00 O ATOM 0 H SER A 425 4.550 -8.499 -3.596 1.00 0.00 H new ATOM 0 HA SER A 425 3.053 -11.004 -4.107 1.00 0.00 H new ATOM 0 HB2 SER A 425 5.548 -11.319 -3.721 1.00 0.00 H new ATOM 0 HB3 SER A 425 5.342 -10.603 -2.135 1.00 0.00 H new ATOM 0 HG SER A 425 5.215 -12.918 -2.077 1.00 0.00 H new ATOM 338 N HIS A 426 3.172 -8.969 -1.508 1.00 0.00 N ATOM 339 CA HIS A 426 2.411 -8.485 -0.361 1.00 0.00 C ATOM 340 C HIS A 426 1.056 -7.939 -0.801 1.00 0.00 C ATOM 341 O HIS A 426 0.057 -8.088 -0.096 1.00 0.00 O ATOM 342 CB HIS A 426 3.195 -7.401 0.378 1.00 0.00 C ATOM 343 CG HIS A 426 2.713 -7.161 1.776 1.00 0.00 C ATOM 344 ND1 HIS A 426 3.338 -6.296 2.649 1.00 0.00 N ATOM 345 CD2 HIS A 426 1.659 -7.678 2.450 1.00 0.00 C ATOM 346 CE1 HIS A 426 2.690 -6.292 3.800 1.00 0.00 C ATOM 347 NE2 HIS A 426 1.667 -7.122 3.705 1.00 0.00 N ATOM 0 H HIS A 426 4.048 -8.473 -1.672 1.00 0.00 H new ATOM 0 HA HIS A 426 2.244 -9.325 0.314 1.00 0.00 H new ATOM 0 HB2 HIS A 426 4.248 -7.682 0.409 1.00 0.00 H new ATOM 0 HB3 HIS A 426 3.130 -6.470 -0.185 1.00 0.00 H new ATOM 0 HD2 HIS A 426 0.945 -8.394 2.071 1.00 0.00 H new ATOM 0 HE1 HIS A 426 2.952 -5.709 4.671 1.00 0.00 H new ATOM 0 HE2 HIS A 426 0.992 -7.318 4.444 1.00 0.00 H new ATOM 355 N PHE A 427 1.029 -7.306 -1.969 1.00 0.00 N ATOM 356 CA PHE A 427 -0.203 -6.736 -2.501 1.00 0.00 C ATOM 357 C PHE A 427 -1.249 -7.823 -2.734 1.00 0.00 C ATOM 358 O PHE A 427 -2.367 -7.742 -2.225 1.00 0.00 O ATOM 359 CB PHE A 427 0.077 -5.993 -3.809 1.00 0.00 C ATOM 360 CG PHE A 427 -1.165 -5.505 -4.499 1.00 0.00 C ATOM 361 CD1 PHE A 427 -1.953 -4.522 -3.921 1.00 0.00 C ATOM 362 CD2 PHE A 427 -1.543 -6.027 -5.725 1.00 0.00 C ATOM 363 CE1 PHE A 427 -3.096 -4.071 -4.553 1.00 0.00 C ATOM 364 CE2 PHE A 427 -2.686 -5.580 -6.362 1.00 0.00 C ATOM 365 CZ PHE A 427 -3.462 -4.600 -5.776 1.00 0.00 C ATOM 0 H PHE A 427 1.846 -7.175 -2.565 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.594 -6.031 -1.767 1.00 0.00 H new ATOM 0 HB2 PHE A 427 0.726 -5.142 -3.602 1.00 0.00 H new ATOM 0 HB3 PHE A 427 0.622 -6.654 -4.483 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.670 -4.104 -2.966 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -0.938 -6.792 -6.189 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.703 -3.306 -4.092 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -2.971 -5.997 -7.317 1.00 0.00 H new ATOM 0 HZ PHE A 427 -4.354 -4.247 -6.273 1.00 0.00 H new ATOM 375 N ILE A 428 -0.877 -8.837 -3.507 1.00 0.00 N ATOM 376 CA ILE A 428 -1.782 -9.940 -3.807 1.00 0.00 C ATOM 377 C ILE A 428 -2.354 -10.545 -2.529 1.00 0.00 C ATOM 378 O ILE A 428 -3.568 -10.703 -2.392 1.00 0.00 O ATOM 379 CB ILE A 428 -1.075 -11.045 -4.613 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.518 -10.476 -5.920 1.00 0.00 C ATOM 381 CG2 ILE A 428 -2.034 -12.192 -4.894 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.295 -11.473 -6.715 1.00 0.00 C ATOM 0 H ILE A 428 0.044 -8.918 -3.937 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.594 -9.528 -4.406 1.00 0.00 H new ATOM 0 HB ILE A 428 -0.243 -11.430 -4.023 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -1.346 -10.122 -6.535 1.00 0.00 H new ATOM 0 HG13 ILE A 428 0.104 -9.610 -5.694 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.519 -12.965 -5.465 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.387 -12.611 -3.951 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -2.884 -11.823 -5.468 1.00 0.00 H new ATOM 0 HD11 ILE A 428 0.658 -11.001 -7.628 1.00 0.00 H new ATOM 0 HD12 ILE A 428 1.143 -11.809 -6.118 1.00 0.00 H new ATOM 0 HD13 ILE A 428 -0.329 -12.329 -6.972 1.00 0.00 H new ATOM 394 N THR A 429 -1.471 -10.882 -1.594 1.00 0.00 N ATOM 395 CA THR A 429 -1.887 -11.469 -0.326 1.00 0.00 C ATOM 396 C THR A 429 -2.677 -10.469 0.510 1.00 0.00 C ATOM 397 O THR A 429 -3.485 -10.853 1.356 1.00 0.00 O ATOM 398 CB THR A 429 -0.676 -11.961 0.489 1.00 0.00 C ATOM 399 OG1 THR A 429 0.038 -12.960 -0.247 1.00 0.00 O ATOM 400 CG2 THR A 429 -1.121 -12.531 1.827 1.00 0.00 C ATOM 0 H THR A 429 -0.463 -10.758 -1.691 1.00 0.00 H new ATOM 0 HA THR A 429 -2.524 -12.320 -0.565 1.00 0.00 H new ATOM 0 HB THR A 429 -0.021 -11.110 0.674 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.807 -13.266 0.278 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.249 -12.872 2.385 1.00 0.00 H new ATOM 0 HG22 THR A 429 -1.638 -11.759 2.397 1.00 0.00 H new ATOM 0 HG23 THR A 429 -1.795 -13.371 1.659 1.00 0.00 H new ATOM 408 N HIS A 430 -2.438 -9.184 0.269 1.00 0.00 N ATOM 409 CA HIS A 430 -3.129 -8.128 1.000 1.00 0.00 C ATOM 410 C HIS A 430 -4.546 -7.936 0.469 1.00 0.00 C ATOM 411 O HIS A 430 -5.387 -7.325 1.126 1.00 0.00 O ATOM 412 CB HIS A 430 -2.351 -6.815 0.897 1.00 0.00 C ATOM 413 CG HIS A 430 -3.054 -5.652 1.527 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.102 -5.450 2.891 1.00 0.00 N ATOM 415 CD2 HIS A 430 -3.738 -4.624 0.972 1.00 0.00 C ATOM 416 CE1 HIS A 430 -3.787 -4.350 3.147 1.00 0.00 C ATOM 417 NE2 HIS A 430 -4.183 -3.829 2.000 1.00 0.00 N ATOM 0 H HIS A 430 -1.771 -8.849 -0.427 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.190 -8.425 2.047 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -1.377 -6.941 1.371 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -2.167 -6.592 -0.154 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -3.903 -4.460 -0.083 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -3.989 -3.945 4.128 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -4.730 -2.975 1.895 1.00 0.00 H new ATOM 425 N GLU A 431 -4.801 -8.463 -0.725 1.00 0.00 N ATOM 426 CA GLU A 431 -6.117 -8.348 -1.344 1.00 0.00 C ATOM 427 C GLU A 431 -7.079 -9.385 -0.774 1.00 0.00 C ATOM 428 O GLU A 431 -8.297 -9.210 -0.820 1.00 0.00 O ATOM 429 CB GLU A 431 -6.007 -8.516 -2.861 1.00 0.00 C ATOM 430 CG GLU A 431 -7.059 -7.741 -3.637 1.00 0.00 C ATOM 431 CD GLU A 431 -7.293 -8.305 -5.025 1.00 0.00 C ATOM 432 OE1 GLU A 431 -7.626 -9.504 -5.130 1.00 0.00 O ATOM 433 OE2 GLU A 431 -7.142 -7.548 -6.007 1.00 0.00 O ATOM 0 H GLU A 431 -4.115 -8.973 -1.282 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.509 -7.355 -1.123 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -5.018 -8.192 -3.183 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -6.092 -9.574 -3.108 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -7.997 -7.752 -3.081 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -6.750 -6.699 -3.720 1.00 0.00 H new ATOM 440 N ARG A 432 -6.524 -10.467 -0.236 1.00 0.00 N ATOM 441 CA ARG A 432 -7.332 -11.534 0.341 1.00 0.00 C ATOM 442 C ARG A 432 -8.148 -11.019 1.523 1.00 0.00 C ATOM 443 O ARG A 432 -9.339 -11.311 1.641 1.00 0.00 O ATOM 444 CB ARG A 432 -6.439 -12.692 0.791 1.00 0.00 C ATOM 445 CG ARG A 432 -5.577 -13.264 -0.323 1.00 0.00 C ATOM 446 CD ARG A 432 -6.426 -13.841 -1.445 1.00 0.00 C ATOM 447 NE ARG A 432 -7.345 -14.869 -0.963 1.00 0.00 N ATOM 448 CZ ARG A 432 -6.963 -16.094 -0.622 1.00 0.00 C ATOM 449 NH1 ARG A 432 -5.687 -16.443 -0.710 1.00 0.00 N ATOM 450 NH2 ARG A 432 -7.859 -16.974 -0.192 1.00 0.00 N ATOM 0 H ARG A 432 -5.518 -10.627 -0.188 1.00 0.00 H new ATOM 0 HA ARG A 432 -8.020 -11.890 -0.426 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.793 -12.349 1.599 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -7.065 -13.486 1.199 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -4.929 -12.483 -0.721 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -4.928 -14.042 0.080 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -6.994 -13.040 -1.918 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -5.776 -14.266 -2.210 1.00 0.00 H new ATOM 0 HE ARG A 432 -8.334 -14.633 -0.884 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -4.996 -15.770 -1.040 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -5.397 -17.385 -0.447 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -8.842 -16.709 -0.123 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -7.565 -17.915 0.070 1.00 0.00 H new ATOM 464 N ILE A 433 -7.501 -10.252 2.393 1.00 0.00 N ATOM 465 CA ILE A 433 -8.167 -9.696 3.565 1.00 0.00 C ATOM 466 C ILE A 433 -9.370 -8.850 3.163 1.00 0.00 C ATOM 467 O ILE A 433 -10.291 -8.645 3.954 1.00 0.00 O ATOM 468 CB ILE A 433 -7.205 -8.835 4.404 1.00 0.00 C ATOM 469 CG1 ILE A 433 -7.850 -8.467 5.742 1.00 0.00 C ATOM 470 CG2 ILE A 433 -6.811 -7.581 3.637 1.00 0.00 C ATOM 471 CD1 ILE A 433 -6.958 -7.631 6.633 1.00 0.00 C ATOM 0 H ILE A 433 -6.516 -10.001 2.309 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.504 -10.540 4.167 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.303 -9.414 4.604 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -8.775 -7.922 5.553 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -8.122 -9.382 6.269 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -6.131 -6.983 4.243 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -6.316 -7.863 2.708 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -7.703 -6.998 3.410 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -7.480 -7.408 7.564 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -6.044 -8.182 6.853 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -6.707 -6.700 6.125 1.00 0.00 H new ATOM 483 N HIS A 434 -9.357 -8.361 1.927 1.00 0.00 N ATOM 484 CA HIS A 434 -10.448 -7.538 1.418 1.00 0.00 C ATOM 485 C HIS A 434 -11.489 -8.396 0.705 1.00 0.00 C ATOM 486 O HIS A 434 -12.680 -8.083 0.714 1.00 0.00 O ATOM 487 CB HIS A 434 -9.910 -6.471 0.464 1.00 0.00 C ATOM 488 CG HIS A 434 -9.177 -5.364 1.157 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.660 -4.730 2.282 1.00 0.00 N ATOM 490 CD2 HIS A 434 -7.988 -4.779 0.878 1.00 0.00 C ATOM 491 CE1 HIS A 434 -8.801 -3.802 2.665 1.00 0.00 C ATOM 492 NE2 HIS A 434 -7.778 -3.811 1.830 1.00 0.00 N ATOM 0 H HIS A 434 -8.603 -8.521 1.259 1.00 0.00 H new ATOM 0 HA HIS A 434 -10.926 -7.048 2.266 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -9.242 -6.943 -0.257 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -10.741 -6.048 -0.101 1.00 0.00 H new ATOM 0 HD1 HIS A 434 -10.543 -4.944 2.746 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -7.328 -5.027 0.060 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -8.916 -3.147 3.516 1.00 0.00 H new