USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=9 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 -151:sc= 0.116 USER MOD Set 1.2: A 417 CYS SG : rot 170:sc= 0.787 USER MOD Set 1.3: A 430 HIS : no HD1:sc= 0.662 K(o=0.3,f=-5!) USER MOD Set 1.4: A 434 HIS : no HE2:sc= -1.27 K(o=0.3,f=-1.5) USER MOD Set 2.1: A 412 TYR OH : rot 110:sc= 0.189 USER MOD Set 2.2: A 424 LYS NZ :NH3+ 174:sc= 0.787 (180deg=0) USER MOD Single : A 410 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 415 THR OG1 : rot 180:sc= 0 USER MOD Single : A 419 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00501) USER MOD Single : A 425 SER OG : rot 180:sc= 0 USER MOD Single : A 426 HIS : no HD1:sc= -0.0778 X(o=-0.078,f=-0.004) USER MOD Single : A 429 THR OG1 : rot 85:sc= 0.0957 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.577 5.706 -7.476 1.00 0.00 N ATOM 82 CA LYS A 410 3.743 4.698 -6.435 1.00 0.00 C ATOM 83 C LYS A 410 3.382 3.311 -6.958 1.00 0.00 C ATOM 84 O LYS A 410 2.689 3.162 -7.965 1.00 0.00 O ATOM 85 CB LYS A 410 2.874 5.040 -5.222 1.00 0.00 C ATOM 86 CG LYS A 410 3.565 5.941 -4.214 1.00 0.00 C ATOM 87 CD LYS A 410 2.568 6.579 -3.261 1.00 0.00 C ATOM 88 CE LYS A 410 3.221 6.952 -1.939 1.00 0.00 C ATOM 89 NZ LYS A 410 4.203 8.061 -2.099 1.00 0.00 N ATOM 0 HA LYS A 410 4.790 4.692 -6.134 1.00 0.00 H new ATOM 0 HB2 LYS A 410 1.961 5.526 -5.565 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.576 4.116 -4.727 1.00 0.00 H new ATOM 0 HG2 LYS A 410 4.293 5.362 -3.646 1.00 0.00 H new ATOM 0 HG3 LYS A 410 4.117 6.720 -4.739 1.00 0.00 H new ATOM 0 HD2 LYS A 410 2.142 7.470 -3.722 1.00 0.00 H new ATOM 0 HD3 LYS A 410 1.744 5.889 -3.079 1.00 0.00 H new ATOM 0 HE2 LYS A 410 2.452 7.248 -1.225 1.00 0.00 H new ATOM 0 HE3 LYS A 410 3.724 6.079 -1.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 4.626 8.286 -1.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 4.950 7.770 -2.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 3.719 8.902 -2.472 1.00 0.00 H new ATOM 103 N PRO A 411 3.860 2.271 -6.259 1.00 0.00 N ATOM 104 CA PRO A 411 3.598 0.878 -6.634 1.00 0.00 C ATOM 105 C PRO A 411 2.142 0.483 -6.413 1.00 0.00 C ATOM 106 O PRO A 411 1.280 1.338 -6.210 1.00 0.00 O ATOM 107 CB PRO A 411 4.515 0.082 -5.702 1.00 0.00 C ATOM 108 CG PRO A 411 4.716 0.967 -4.521 1.00 0.00 C ATOM 109 CD PRO A 411 4.693 2.375 -5.049 1.00 0.00 C ATOM 0 HA PRO A 411 3.784 0.699 -7.693 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.060 -0.866 -5.414 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.463 -0.154 -6.186 1.00 0.00 H new ATOM 0 HG2 PRO A 411 3.930 0.815 -3.781 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.664 0.751 -4.028 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.266 3.069 -4.325 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.696 2.734 -5.281 1.00 0.00 H new ATOM 117 N TYR A 412 1.874 -0.818 -6.454 1.00 0.00 N ATOM 118 CA TYR A 412 0.522 -1.326 -6.261 1.00 0.00 C ATOM 119 C TYR A 412 -0.108 -0.735 -5.003 1.00 0.00 C ATOM 120 O TYR A 412 0.223 -1.130 -3.885 1.00 0.00 O ATOM 121 CB TYR A 412 0.536 -2.853 -6.168 1.00 0.00 C ATOM 122 CG TYR A 412 1.289 -3.521 -7.297 1.00 0.00 C ATOM 123 CD1 TYR A 412 0.679 -3.753 -8.523 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.610 -3.920 -7.137 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.362 -4.364 -9.557 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.302 -4.529 -8.166 1.00 0.00 C ATOM 127 CZ TYR A 412 2.673 -4.749 -9.374 1.00 0.00 C ATOM 128 OH TYR A 412 3.358 -5.357 -10.401 1.00 0.00 O ATOM 0 H TYR A 412 2.576 -1.539 -6.619 1.00 0.00 H new ATOM 0 HA TYR A 412 -0.077 -1.026 -7.121 1.00 0.00 H new ATOM 0 HB2 TYR A 412 0.985 -3.147 -5.219 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.491 -3.218 -6.161 1.00 0.00 H new ATOM 0 HD1 TYR A 412 -0.347 -3.451 -8.671 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.105 -3.751 -6.192 1.00 0.00 H new ATOM 0 HE1 TYR A 412 0.872 -4.539 -10.503 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.329 -4.831 -8.026 1.00 0.00 H new ATOM 0 HH TYR A 412 4.044 -4.746 -10.743 1.00 0.00 H new ATOM 138 N VAL A 413 -1.018 0.214 -5.195 1.00 0.00 N ATOM 139 CA VAL A 413 -1.697 0.860 -4.077 1.00 0.00 C ATOM 140 C VAL A 413 -3.092 0.280 -3.873 1.00 0.00 C ATOM 141 O VAL A 413 -3.932 0.323 -4.771 1.00 0.00 O ATOM 142 CB VAL A 413 -1.811 2.380 -4.293 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.547 3.031 -3.131 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.433 2.997 -4.474 1.00 0.00 C ATOM 0 H VAL A 413 -1.303 0.553 -6.114 1.00 0.00 H new ATOM 0 HA VAL A 413 -1.095 0.671 -3.188 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.386 2.558 -5.202 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.618 4.105 -3.301 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.549 2.609 -3.053 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -2.002 2.846 -2.205 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.533 4.072 -4.626 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.169 2.810 -3.585 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.054 2.552 -5.342 1.00 0.00 H new ATOM 154 N CYS A 414 -3.333 -0.263 -2.684 1.00 0.00 N ATOM 155 CA CYS A 414 -4.626 -0.852 -2.359 1.00 0.00 C ATOM 156 C CYS A 414 -5.749 0.165 -2.544 1.00 0.00 C ATOM 157 O CYS A 414 -5.702 1.267 -1.996 1.00 0.00 O ATOM 158 CB CYS A 414 -4.626 -1.371 -0.920 1.00 0.00 C ATOM 159 SG CYS A 414 -5.927 -2.599 -0.573 1.00 0.00 S ATOM 0 H CYS A 414 -2.648 -0.307 -1.929 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.799 -1.686 -3.039 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -3.654 -1.816 -0.706 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.747 -0.527 -0.241 1.00 0.00 H new ATOM 0 HG CYS A 414 -6.267 -2.528 0.680 1.00 0.00 H new ATOM 164 N THR A 415 -6.759 -0.212 -3.322 1.00 0.00 N ATOM 165 CA THR A 415 -7.893 0.665 -3.581 1.00 0.00 C ATOM 166 C THR A 415 -9.049 0.365 -2.634 1.00 0.00 C ATOM 167 O THR A 415 -10.208 0.630 -2.951 1.00 0.00 O ATOM 168 CB THR A 415 -8.387 0.531 -5.034 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.792 -0.818 -5.291 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.297 0.935 -6.015 1.00 0.00 C ATOM 0 H THR A 415 -6.814 -1.120 -3.784 1.00 0.00 H new ATOM 0 HA THR A 415 -7.547 1.685 -3.415 1.00 0.00 H new ATOM 0 HB THR A 415 -9.239 1.197 -5.168 1.00 0.00 H new ATOM 0 HG1 THR A 415 -9.106 -0.895 -6.216 1.00 0.00 H new ATOM 0 HG21 THR A 415 -7.669 0.832 -7.034 1.00 0.00 H new ATOM 0 HG22 THR A 415 -7.012 1.972 -5.835 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.428 0.291 -5.879 1.00 0.00 H new ATOM 178 N GLU A 416 -8.725 -0.190 -1.470 1.00 0.00 N ATOM 179 CA GLU A 416 -9.738 -0.527 -0.477 1.00 0.00 C ATOM 180 C GLU A 416 -9.462 0.183 0.845 1.00 0.00 C ATOM 181 O GLU A 416 -10.380 0.671 1.505 1.00 0.00 O ATOM 182 CB GLU A 416 -9.785 -2.040 -0.256 1.00 0.00 C ATOM 183 CG GLU A 416 -11.055 -2.517 0.428 1.00 0.00 C ATOM 184 CD GLU A 416 -12.224 -2.634 -0.529 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.742 -1.584 -0.965 1.00 0.00 O ATOM 186 OE2 GLU A 416 -12.622 -3.775 -0.844 1.00 0.00 O ATOM 0 H GLU A 416 -7.770 -0.415 -1.192 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.704 -0.192 -0.854 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -9.691 -2.542 -1.219 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -8.925 -2.338 0.344 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -10.871 -3.486 0.892 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -11.314 -1.825 1.229 1.00 0.00 H new ATOM 193 N CYS A 417 -8.190 0.237 1.226 1.00 0.00 N ATOM 194 CA CYS A 417 -7.790 0.886 2.469 1.00 0.00 C ATOM 195 C CYS A 417 -6.851 2.058 2.193 1.00 0.00 C ATOM 196 O CYS A 417 -6.848 3.049 2.922 1.00 0.00 O ATOM 197 CB CYS A 417 -7.107 -0.120 3.397 1.00 0.00 C ATOM 198 SG CYS A 417 -5.660 -0.947 2.663 1.00 0.00 S ATOM 0 H CYS A 417 -7.418 -0.161 0.691 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.688 1.268 2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -6.795 0.394 4.306 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -7.834 -0.877 3.692 1.00 0.00 H new ATOM 0 HG CYS A 417 -5.027 -1.613 3.583 1.00 0.00 H new ATOM 203 N GLY A 418 -6.056 1.936 1.134 1.00 0.00 N ATOM 204 CA GLY A 418 -5.124 2.991 0.781 1.00 0.00 C ATOM 205 C GLY A 418 -3.731 2.739 1.322 1.00 0.00 C ATOM 206 O GLY A 418 -3.341 3.308 2.342 1.00 0.00 O ATOM 0 H GLY A 418 -6.041 1.126 0.515 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -5.078 3.083 -0.304 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.493 3.942 1.166 1.00 0.00 H new ATOM 210 N LYS A 419 -2.979 1.883 0.640 1.00 0.00 N ATOM 211 CA LYS A 419 -1.620 1.556 1.057 1.00 0.00 C ATOM 212 C LYS A 419 -0.789 1.073 -0.127 1.00 0.00 C ATOM 213 O LYS A 419 -1.216 0.200 -0.882 1.00 0.00 O ATOM 214 CB LYS A 419 -1.644 0.484 2.149 1.00 0.00 C ATOM 215 CG LYS A 419 -1.976 1.027 3.528 1.00 0.00 C ATOM 216 CD LYS A 419 -1.767 -0.023 4.606 1.00 0.00 C ATOM 217 CE LYS A 419 -2.012 0.547 5.995 1.00 0.00 C ATOM 218 NZ LYS A 419 -0.895 1.426 6.439 1.00 0.00 N ATOM 0 H LYS A 419 -3.287 1.402 -0.205 1.00 0.00 H new ATOM 0 HA LYS A 419 -1.161 2.461 1.455 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.376 -0.278 1.882 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -0.672 -0.007 2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 419 -1.351 1.895 3.738 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -3.011 1.368 3.546 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -2.440 -0.863 4.432 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -0.750 -0.411 4.545 1.00 0.00 H new ATOM 0 HE2 LYS A 419 -2.943 1.114 5.996 1.00 0.00 H new ATOM 0 HE3 LYS A 419 -2.136 -0.270 6.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 -1.076 1.754 7.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 -0.003 0.893 6.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 -0.826 2.247 5.804 1.00 0.00 H new ATOM 232 N ALA A 420 0.401 1.644 -0.281 1.00 0.00 N ATOM 233 CA ALA A 420 1.293 1.269 -1.371 1.00 0.00 C ATOM 234 C ALA A 420 2.119 0.040 -1.006 1.00 0.00 C ATOM 235 O ALA A 420 2.473 -0.159 0.156 1.00 0.00 O ATOM 236 CB ALA A 420 2.205 2.432 -1.731 1.00 0.00 C ATOM 0 H ALA A 420 0.770 2.368 0.336 1.00 0.00 H new ATOM 0 HA ALA A 420 0.682 1.019 -2.238 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.866 2.137 -2.546 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.602 3.285 -2.043 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.802 2.709 -0.862 1.00 0.00 H new ATOM 242 N PHE A 421 2.421 -0.782 -2.005 1.00 0.00 N ATOM 243 CA PHE A 421 3.204 -1.993 -1.788 1.00 0.00 C ATOM 244 C PHE A 421 4.231 -2.183 -2.901 1.00 0.00 C ATOM 245 O PHE A 421 3.901 -2.652 -3.991 1.00 0.00 O ATOM 246 CB PHE A 421 2.284 -3.214 -1.714 1.00 0.00 C ATOM 247 CG PHE A 421 1.359 -3.196 -0.531 1.00 0.00 C ATOM 248 CD1 PHE A 421 1.763 -3.716 0.689 1.00 0.00 C ATOM 249 CD2 PHE A 421 0.087 -2.659 -0.638 1.00 0.00 C ATOM 250 CE1 PHE A 421 0.913 -3.701 1.779 1.00 0.00 C ATOM 251 CE2 PHE A 421 -0.767 -2.642 0.449 1.00 0.00 C ATOM 252 CZ PHE A 421 -0.353 -3.162 1.659 1.00 0.00 C ATOM 0 H PHE A 421 2.136 -0.632 -2.973 1.00 0.00 H new ATOM 0 HA PHE A 421 3.735 -1.888 -0.842 1.00 0.00 H new ATOM 0 HB2 PHE A 421 1.692 -3.269 -2.627 1.00 0.00 H new ATOM 0 HB3 PHE A 421 2.894 -4.117 -1.675 1.00 0.00 H new ATOM 0 HD1 PHE A 421 2.752 -4.137 0.789 1.00 0.00 H new ATOM 0 HD2 PHE A 421 -0.242 -2.249 -1.581 1.00 0.00 H new ATOM 0 HE1 PHE A 421 1.239 -4.110 2.724 1.00 0.00 H new ATOM 0 HE2 PHE A 421 -1.757 -2.222 0.352 1.00 0.00 H new ATOM 0 HZ PHE A 421 -1.018 -3.147 2.510 1.00 0.00 H new ATOM 262 N ILE A 422 5.476 -1.816 -2.617 1.00 0.00 N ATOM 263 CA ILE A 422 6.552 -1.947 -3.593 1.00 0.00 C ATOM 264 C ILE A 422 6.743 -3.401 -4.009 1.00 0.00 C ATOM 265 O ILE A 422 7.232 -3.685 -5.102 1.00 0.00 O ATOM 266 CB ILE A 422 7.882 -1.404 -3.039 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.720 0.052 -2.597 1.00 0.00 C ATOM 268 CG2 ILE A 422 8.980 -1.526 -4.086 1.00 0.00 C ATOM 269 CD1 ILE A 422 8.876 0.563 -1.766 1.00 0.00 C ATOM 0 H ILE A 422 5.765 -1.426 -1.720 1.00 0.00 H new ATOM 0 HA ILE A 422 6.263 -1.358 -4.463 1.00 0.00 H new ATOM 0 HB ILE A 422 8.166 -1.998 -2.170 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.612 0.682 -3.480 1.00 0.00 H new ATOM 0 HG13 ILE A 422 6.799 0.148 -2.022 1.00 0.00 H new ATOM 0 HG21 ILE A 422 9.914 -1.138 -3.680 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.109 -2.574 -4.357 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.704 -0.953 -4.971 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.694 1.601 -1.488 1.00 0.00 H new ATOM 0 HD12 ILE A 422 8.972 -0.042 -0.865 1.00 0.00 H new ATOM 0 HD13 ILE A 422 9.797 0.499 -2.346 1.00 0.00 H new ATOM 281 N ARG A 423 6.351 -4.319 -3.131 1.00 0.00 N ATOM 282 CA ARG A 423 6.478 -5.745 -3.407 1.00 0.00 C ATOM 283 C ARG A 423 5.311 -6.240 -4.256 1.00 0.00 C ATOM 284 O ARG A 423 4.179 -5.780 -4.103 1.00 0.00 O ATOM 285 CB ARG A 423 6.545 -6.535 -2.100 1.00 0.00 C ATOM 286 CG ARG A 423 7.958 -6.723 -1.572 1.00 0.00 C ATOM 287 CD ARG A 423 8.575 -8.017 -2.080 1.00 0.00 C ATOM 288 NE ARG A 423 9.233 -7.839 -3.372 1.00 0.00 N ATOM 289 CZ ARG A 423 9.910 -8.800 -3.990 1.00 0.00 C ATOM 290 NH1 ARG A 423 10.017 -10.001 -3.438 1.00 0.00 N ATOM 291 NH2 ARG A 423 10.481 -8.561 -5.164 1.00 0.00 N ATOM 0 H ARG A 423 5.943 -4.100 -2.222 1.00 0.00 H new ATOM 0 HA ARG A 423 7.402 -5.901 -3.964 1.00 0.00 H new ATOM 0 HB2 ARG A 423 5.950 -6.022 -1.345 1.00 0.00 H new ATOM 0 HB3 ARG A 423 6.091 -7.514 -2.254 1.00 0.00 H new ATOM 0 HG2 ARG A 423 8.577 -5.879 -1.877 1.00 0.00 H new ATOM 0 HG3 ARG A 423 7.943 -6.729 -0.482 1.00 0.00 H new ATOM 0 HD2 ARG A 423 9.299 -8.384 -1.352 1.00 0.00 H new ATOM 0 HD3 ARG A 423 7.800 -8.778 -2.170 1.00 0.00 H new ATOM 0 HE ARG A 423 9.169 -6.927 -3.824 1.00 0.00 H new ATOM 0 HH11 ARG A 423 9.579 -10.189 -2.536 1.00 0.00 H new ATOM 0 HH12 ARG A 423 10.538 -10.737 -3.915 1.00 0.00 H new ATOM 0 HH21 ARG A 423 10.400 -7.639 -5.592 1.00 0.00 H new ATOM 0 HH22 ARG A 423 11.001 -9.300 -5.638 1.00 0.00 H new ATOM 305 N LYS A 424 5.594 -7.181 -5.150 1.00 0.00 N ATOM 306 CA LYS A 424 4.569 -7.740 -6.023 1.00 0.00 C ATOM 307 C LYS A 424 4.022 -9.046 -5.454 1.00 0.00 C ATOM 308 O LYS A 424 3.536 -9.901 -6.193 1.00 0.00 O ATOM 309 CB LYS A 424 5.138 -7.982 -7.423 1.00 0.00 C ATOM 310 CG LYS A 424 4.083 -7.989 -8.516 1.00 0.00 C ATOM 311 CD LYS A 424 4.501 -8.859 -9.689 1.00 0.00 C ATOM 312 CE LYS A 424 5.672 -8.249 -10.445 1.00 0.00 C ATOM 313 NZ LYS A 424 5.217 -7.347 -11.539 1.00 0.00 N ATOM 0 H LYS A 424 6.525 -7.573 -5.289 1.00 0.00 H new ATOM 0 HA LYS A 424 3.752 -7.021 -6.088 1.00 0.00 H new ATOM 0 HB2 LYS A 424 5.874 -7.210 -7.645 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.665 -8.936 -7.432 1.00 0.00 H new ATOM 0 HG2 LYS A 424 3.139 -8.353 -8.110 1.00 0.00 H new ATOM 0 HG3 LYS A 424 3.909 -6.970 -8.862 1.00 0.00 H new ATOM 0 HD2 LYS A 424 4.776 -9.850 -9.329 1.00 0.00 H new ATOM 0 HD3 LYS A 424 3.657 -8.989 -10.366 1.00 0.00 H new ATOM 0 HE2 LYS A 424 6.300 -7.690 -9.751 1.00 0.00 H new ATOM 0 HE3 LYS A 424 6.288 -9.045 -10.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 6.040 -6.873 -11.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 4.725 -7.904 -12.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 4.568 -6.632 -11.152 1.00 0.00 H new ATOM 327 N SER A 425 4.105 -9.191 -4.135 1.00 0.00 N ATOM 328 CA SER A 425 3.620 -10.393 -3.466 1.00 0.00 C ATOM 329 C SER A 425 2.744 -10.034 -2.271 1.00 0.00 C ATOM 330 O SER A 425 1.715 -10.665 -2.028 1.00 0.00 O ATOM 331 CB SER A 425 4.797 -11.257 -3.009 1.00 0.00 C ATOM 332 OG SER A 425 5.773 -11.371 -4.030 1.00 0.00 O ATOM 0 H SER A 425 4.503 -8.491 -3.509 1.00 0.00 H new ATOM 0 HA SER A 425 3.018 -10.958 -4.178 1.00 0.00 H new ATOM 0 HB2 SER A 425 5.248 -10.821 -2.118 1.00 0.00 H new ATOM 0 HB3 SER A 425 4.438 -12.248 -2.732 1.00 0.00 H new ATOM 0 HG SER A 425 6.515 -11.926 -3.712 1.00 0.00 H new ATOM 338 N HIS A 426 3.159 -9.015 -1.525 1.00 0.00 N ATOM 339 CA HIS A 426 2.412 -8.570 -0.354 1.00 0.00 C ATOM 340 C HIS A 426 1.091 -7.927 -0.764 1.00 0.00 C ATOM 341 O HIS A 426 0.091 -8.029 -0.052 1.00 0.00 O ATOM 342 CB HIS A 426 3.243 -7.578 0.461 1.00 0.00 C ATOM 343 CG HIS A 426 2.783 -7.433 1.878 1.00 0.00 C ATOM 344 ND1 HIS A 426 3.286 -6.481 2.740 1.00 0.00 N ATOM 345 CD2 HIS A 426 1.858 -8.125 2.584 1.00 0.00 C ATOM 346 CE1 HIS A 426 2.692 -6.595 3.914 1.00 0.00 C ATOM 347 NE2 HIS A 426 1.821 -7.585 3.846 1.00 0.00 N ATOM 0 H HIS A 426 4.009 -8.482 -1.711 1.00 0.00 H new ATOM 0 HA HIS A 426 2.196 -9.443 0.261 1.00 0.00 H new ATOM 0 HB2 HIS A 426 4.284 -7.900 0.457 1.00 0.00 H new ATOM 0 HB3 HIS A 426 3.209 -6.603 -0.025 1.00 0.00 H new ATOM 0 HD2 HIS A 426 1.260 -8.949 2.222 1.00 0.00 H new ATOM 0 HE1 HIS A 426 2.886 -5.983 4.782 1.00 0.00 H new ATOM 0 HE2 HIS A 426 1.219 -7.898 4.607 1.00 0.00 H new ATOM 355 N PHE A 427 1.093 -7.264 -1.916 1.00 0.00 N ATOM 356 CA PHE A 427 -0.105 -6.604 -2.421 1.00 0.00 C ATOM 357 C PHE A 427 -1.180 -7.626 -2.778 1.00 0.00 C ATOM 358 O PHE A 427 -2.300 -7.569 -2.269 1.00 0.00 O ATOM 359 CB PHE A 427 0.233 -5.753 -3.646 1.00 0.00 C ATOM 360 CG PHE A 427 -0.975 -5.186 -4.335 1.00 0.00 C ATOM 361 CD1 PHE A 427 -1.722 -4.183 -3.739 1.00 0.00 C ATOM 362 CD2 PHE A 427 -1.364 -5.656 -5.579 1.00 0.00 C ATOM 363 CE1 PHE A 427 -2.835 -3.661 -4.370 1.00 0.00 C ATOM 364 CE2 PHE A 427 -2.475 -5.137 -6.216 1.00 0.00 C ATOM 365 CZ PHE A 427 -3.211 -4.137 -5.611 1.00 0.00 C ATOM 0 H PHE A 427 1.911 -7.170 -2.517 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.491 -5.957 -1.634 1.00 0.00 H new ATOM 0 HB2 PHE A 427 0.885 -4.934 -3.341 1.00 0.00 H new ATOM 0 HB3 PHE A 427 0.795 -6.360 -4.356 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.431 -3.805 -2.770 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -0.792 -6.438 -6.057 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.411 -2.881 -3.893 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -2.767 -5.513 -7.185 1.00 0.00 H new ATOM 0 HZ PHE A 427 -4.079 -3.728 -6.107 1.00 0.00 H new ATOM 375 N ILE A 428 -0.832 -8.559 -3.658 1.00 0.00 N ATOM 376 CA ILE A 428 -1.765 -9.594 -4.083 1.00 0.00 C ATOM 377 C ILE A 428 -2.388 -10.300 -2.884 1.00 0.00 C ATOM 378 O ILE A 428 -3.598 -10.523 -2.839 1.00 0.00 O ATOM 379 CB ILE A 428 -1.077 -10.640 -4.980 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.462 -9.965 -6.208 1.00 0.00 C ATOM 381 CG2 ILE A 428 -2.069 -11.714 -5.399 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.326 -10.912 -7.086 1.00 0.00 C ATOM 0 H ILE A 428 0.090 -8.619 -4.090 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.548 -9.096 -4.655 1.00 0.00 H new ATOM 0 HB ILE A 428 -0.277 -11.115 -4.412 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -1.257 -9.511 -6.799 1.00 0.00 H new ATOM 0 HG13 ILE A 428 0.192 -9.157 -5.879 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.567 -12.446 -6.032 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.463 -12.211 -4.513 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -2.889 -11.256 -5.953 1.00 0.00 H new ATOM 0 HD11 ILE A 428 0.733 -10.366 -7.937 1.00 0.00 H new ATOM 0 HD12 ILE A 428 1.143 -11.348 -6.510 1.00 0.00 H new ATOM 0 HD13 ILE A 428 -0.329 -11.706 -7.444 1.00 0.00 H new ATOM 394 N THR A 429 -1.553 -10.648 -1.910 1.00 0.00 N ATOM 395 CA THR A 429 -2.020 -11.328 -0.709 1.00 0.00 C ATOM 396 C THR A 429 -2.818 -10.384 0.182 1.00 0.00 C ATOM 397 O THR A 429 -3.769 -10.796 0.848 1.00 0.00 O ATOM 398 CB THR A 429 -0.846 -11.909 0.101 1.00 0.00 C ATOM 399 OG1 THR A 429 -0.125 -12.858 -0.693 1.00 0.00 O ATOM 400 CG2 THR A 429 -1.344 -12.580 1.372 1.00 0.00 C ATOM 0 H THR A 429 -0.549 -10.470 -1.930 1.00 0.00 H new ATOM 0 HA THR A 429 -2.663 -12.144 -1.039 1.00 0.00 H new ATOM 0 HB THR A 429 -0.184 -11.088 0.377 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.536 -12.389 -1.244 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.497 -12.983 1.927 1.00 0.00 H new ATOM 0 HG22 THR A 429 -1.867 -11.849 1.988 1.00 0.00 H new ATOM 0 HG23 THR A 429 -2.026 -13.390 1.113 1.00 0.00 H new ATOM 408 N HIS A 430 -2.427 -9.113 0.191 1.00 0.00 N ATOM 409 CA HIS A 430 -3.108 -8.109 1.000 1.00 0.00 C ATOM 410 C HIS A 430 -4.527 -7.871 0.490 1.00 0.00 C ATOM 411 O HIS A 430 -5.361 -7.302 1.194 1.00 0.00 O ATOM 412 CB HIS A 430 -2.324 -6.797 0.989 1.00 0.00 C ATOM 413 CG HIS A 430 -3.012 -5.681 1.713 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.042 -5.580 3.088 1.00 0.00 N ATOM 415 CD2 HIS A 430 -3.698 -4.612 1.244 1.00 0.00 C ATOM 416 CE1 HIS A 430 -3.718 -4.499 3.434 1.00 0.00 C ATOM 417 NE2 HIS A 430 -4.127 -3.894 2.333 1.00 0.00 N ATOM 0 H HIS A 430 -1.642 -8.755 -0.353 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.166 -8.481 2.023 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -1.346 -6.964 1.441 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -2.150 -6.496 -0.044 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -3.875 -4.369 0.207 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -3.904 -4.167 4.444 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -4.673 -3.033 2.298 1.00 0.00 H new ATOM 425 N GLU A 431 -4.791 -8.310 -0.737 1.00 0.00 N ATOM 426 CA GLU A 431 -6.108 -8.142 -1.340 1.00 0.00 C ATOM 427 C GLU A 431 -7.071 -9.220 -0.850 1.00 0.00 C ATOM 428 O GLU A 431 -8.289 -9.036 -0.874 1.00 0.00 O ATOM 429 CB GLU A 431 -6.005 -8.191 -2.865 1.00 0.00 C ATOM 430 CG GLU A 431 -7.038 -7.331 -3.573 1.00 0.00 C ATOM 431 CD GLU A 431 -7.429 -7.885 -4.929 1.00 0.00 C ATOM 432 OE1 GLU A 431 -6.520 -8.262 -5.699 1.00 0.00 O ATOM 433 OE2 GLU A 431 -8.642 -7.942 -5.221 1.00 0.00 O ATOM 0 H GLU A 431 -4.111 -8.784 -1.332 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.495 -7.168 -1.040 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -5.008 -7.867 -3.164 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -6.117 -9.224 -3.195 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -7.927 -7.250 -2.948 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -6.642 -6.323 -3.697 1.00 0.00 H new ATOM 440 N ARG A 432 -6.518 -10.343 -0.406 1.00 0.00 N ATOM 441 CA ARG A 432 -7.327 -11.451 0.088 1.00 0.00 C ATOM 442 C ARG A 432 -8.144 -11.027 1.304 1.00 0.00 C ATOM 443 O ARG A 432 -9.334 -11.329 1.401 1.00 0.00 O ATOM 444 CB ARG A 432 -6.435 -12.641 0.448 1.00 0.00 C ATOM 445 CG ARG A 432 -5.524 -13.085 -0.685 1.00 0.00 C ATOM 446 CD ARG A 432 -6.318 -13.680 -1.837 1.00 0.00 C ATOM 447 NE ARG A 432 -7.012 -14.905 -1.448 1.00 0.00 N ATOM 448 CZ ARG A 432 -7.732 -15.640 -2.288 1.00 0.00 C ATOM 449 NH1 ARG A 432 -7.851 -15.277 -3.558 1.00 0.00 N ATOM 450 NH2 ARG A 432 -8.334 -16.742 -1.859 1.00 0.00 N ATOM 0 H ARG A 432 -5.512 -10.510 -0.378 1.00 0.00 H new ATOM 0 HA ARG A 432 -8.014 -11.748 -0.704 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.824 -12.378 1.312 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -7.065 -13.479 0.746 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -4.945 -12.234 -1.042 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -4.812 -13.822 -0.313 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -7.044 -12.949 -2.192 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -5.646 -13.892 -2.669 1.00 0.00 H new ATOM 0 HE ARG A 432 -6.940 -15.213 -0.478 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -7.389 -14.431 -3.892 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -8.405 -15.844 -4.201 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -8.244 -17.025 -0.883 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -8.887 -17.306 -2.505 1.00 0.00 H new ATOM 464 N ILE A 433 -7.497 -10.327 2.230 1.00 0.00 N ATOM 465 CA ILE A 433 -8.164 -9.861 3.440 1.00 0.00 C ATOM 466 C ILE A 433 -9.390 -9.019 3.102 1.00 0.00 C ATOM 467 O ILE A 433 -10.322 -8.913 3.900 1.00 0.00 O ATOM 468 CB ILE A 433 -7.214 -9.033 4.324 1.00 0.00 C ATOM 469 CG1 ILE A 433 -7.852 -8.768 5.689 1.00 0.00 C ATOM 470 CG2 ILE A 433 -6.859 -7.723 3.636 1.00 0.00 C ATOM 471 CD1 ILE A 433 -6.970 -7.970 6.624 1.00 0.00 C ATOM 0 H ILE A 433 -6.512 -10.070 2.166 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.476 -10.749 3.990 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.297 -9.601 4.478 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -8.791 -8.234 5.544 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -8.096 -9.721 6.158 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -6.187 -7.148 4.273 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -6.368 -7.933 2.686 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -7.768 -7.149 3.456 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -7.486 -7.820 7.572 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -6.041 -8.512 6.799 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -6.747 -7.002 6.176 1.00 0.00 H new ATOM 483 N HIS A 434 -9.383 -8.424 1.914 1.00 0.00 N ATOM 484 CA HIS A 434 -10.496 -7.593 1.469 1.00 0.00 C ATOM 485 C HIS A 434 -11.541 -8.430 0.738 1.00 0.00 C ATOM 486 O HIS A 434 -12.728 -8.100 0.737 1.00 0.00 O ATOM 487 CB HIS A 434 -9.992 -6.474 0.557 1.00 0.00 C ATOM 488 CG HIS A 434 -9.180 -5.438 1.272 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.535 -4.919 2.499 1.00 0.00 N ATOM 490 CD2 HIS A 434 -8.024 -4.825 0.926 1.00 0.00 C ATOM 491 CE1 HIS A 434 -8.633 -4.031 2.877 1.00 0.00 C ATOM 492 NE2 HIS A 434 -7.705 -3.956 1.940 1.00 0.00 N ATOM 0 H HIS A 434 -8.619 -8.502 1.242 1.00 0.00 H new ATOM 0 HA HIS A 434 -10.962 -7.151 2.350 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -9.389 -6.910 -0.240 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -10.846 -5.991 0.083 1.00 0.00 H new ATOM 0 HD1 HIS A 434 -10.365 -5.180 3.032 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -7.458 -4.989 0.021 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -8.651 -3.463 3.795 1.00 0.00 H new