USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 414 CYS SG : rot 80:sc= 0.181 USER MOD Set 1.2: A 417 CYS SG : rot -48:sc= 0.662 USER MOD Set 1.3: A 430 HIS : no HD1:sc= 0.01 K(o=-0.71,f=-5.6) USER MOD Set 1.4: A 434 HIS : no HE2:sc= -1.57 K(o=-0.71,f=-3.8) USER MOD Set 2.1: A 412 TYR OH : rot 150:sc= 1.01 USER MOD Set 2.2: A 424 LYS NZ :NH3+ -164:sc= 1.2 (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+ 166:sc= -0.0503 (180deg=-0.3) USER MOD Single : A 425 SER OG : rot 180:sc= -0.094 USER MOD Single : A 426 HIS :FLIP no HE2:sc=-0.000153 F(o=-0.55,f=-0.00015) USER MOD Single : A 429 THR OG1 : rot 81:sc= 0.13 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.537 5.825 -7.636 1.00 0.00 N ATOM 82 CA LYS A 410 3.735 4.850 -6.570 1.00 0.00 C ATOM 83 C LYS A 410 3.389 3.444 -7.049 1.00 0.00 C ATOM 84 O LYS A 410 2.684 3.255 -8.041 1.00 0.00 O ATOM 85 CB LYS A 410 2.878 5.212 -5.355 1.00 0.00 C ATOM 86 CG LYS A 410 3.567 6.155 -4.384 1.00 0.00 C ATOM 87 CD LYS A 410 2.566 6.847 -3.474 1.00 0.00 C ATOM 88 CE LYS A 410 1.944 5.873 -2.486 1.00 0.00 C ATOM 89 NZ LYS A 410 0.700 6.419 -1.876 1.00 0.00 N ATOM 0 HA LYS A 410 4.787 4.869 -6.284 1.00 0.00 H new ATOM 0 HB2 LYS A 410 1.951 5.671 -5.699 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.605 4.298 -4.828 1.00 0.00 H new ATOM 0 HG2 LYS A 410 4.284 5.598 -3.781 1.00 0.00 H new ATOM 0 HG3 LYS A 410 4.132 6.903 -4.941 1.00 0.00 H new ATOM 0 HD2 LYS A 410 3.062 7.651 -2.930 1.00 0.00 H new ATOM 0 HD3 LYS A 410 1.782 7.306 -4.076 1.00 0.00 H new ATOM 0 HE2 LYS A 410 1.718 4.935 -2.994 1.00 0.00 H new ATOM 0 HE3 LYS A 410 2.664 5.644 -1.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 0.307 5.725 -1.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 0.920 7.300 -1.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 0.003 6.614 -2.623 1.00 0.00 H new ATOM 103 N PRO A 411 3.894 2.431 -6.328 1.00 0.00 N ATOM 104 CA PRO A 411 3.650 1.024 -6.660 1.00 0.00 C ATOM 105 C PRO A 411 2.204 0.612 -6.407 1.00 0.00 C ATOM 106 O PRO A 411 1.331 1.459 -6.216 1.00 0.00 O ATOM 107 CB PRO A 411 4.593 0.270 -5.720 1.00 0.00 C ATOM 108 CG PRO A 411 4.796 1.191 -4.567 1.00 0.00 C ATOM 109 CD PRO A 411 4.742 2.582 -5.134 1.00 0.00 C ATOM 0 HA PRO A 411 3.824 0.818 -7.716 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.158 -0.676 -5.399 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.538 0.036 -6.211 1.00 0.00 H new ATOM 0 HG2 PRO A 411 4.023 1.047 -3.812 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.754 1.004 -4.082 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.314 3.289 -4.424 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.735 2.950 -5.391 1.00 0.00 H new ATOM 117 N TYR A 412 1.957 -0.693 -6.408 1.00 0.00 N ATOM 118 CA TYR A 412 0.616 -1.218 -6.181 1.00 0.00 C ATOM 119 C TYR A 412 -0.005 -0.602 -4.931 1.00 0.00 C ATOM 120 O TYR A 412 0.363 -0.944 -3.807 1.00 0.00 O ATOM 121 CB TYR A 412 0.657 -2.741 -6.046 1.00 0.00 C ATOM 122 CG TYR A 412 1.405 -3.428 -7.166 1.00 0.00 C ATOM 123 CD1 TYR A 412 0.782 -3.703 -8.377 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.735 -3.801 -7.014 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.461 -4.331 -9.403 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.422 -4.428 -8.035 1.00 0.00 C ATOM 127 CZ TYR A 412 2.781 -4.692 -9.228 1.00 0.00 C ATOM 128 OH TYR A 412 3.461 -5.317 -10.248 1.00 0.00 O ATOM 0 H TYR A 412 2.668 -1.407 -6.564 1.00 0.00 H new ATOM 0 HA TYR A 412 -0.000 -0.953 -7.040 1.00 0.00 H new ATOM 0 HB2 TYR A 412 1.124 -3.001 -5.096 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.364 -3.122 -6.015 1.00 0.00 H new ATOM 0 HD1 TYR A 412 -0.251 -3.421 -8.519 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.240 -3.597 -6.081 1.00 0.00 H new ATOM 0 HE1 TYR A 412 0.961 -4.538 -10.338 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.456 -4.710 -7.900 1.00 0.00 H new ATOM 0 HH TYR A 412 4.412 -5.087 -10.196 1.00 0.00 H new ATOM 138 N VAL A 413 -0.951 0.309 -5.136 1.00 0.00 N ATOM 139 CA VAL A 413 -1.626 0.973 -4.027 1.00 0.00 C ATOM 140 C VAL A 413 -3.052 0.459 -3.865 1.00 0.00 C ATOM 141 O VAL A 413 -3.896 0.650 -4.741 1.00 0.00 O ATOM 142 CB VAL A 413 -1.662 2.500 -4.225 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.389 3.171 -3.069 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.252 3.051 -4.371 1.00 0.00 C ATOM 0 H VAL A 413 -1.267 0.604 -6.060 1.00 0.00 H new ATOM 0 HA VAL A 413 -1.056 0.744 -3.127 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.209 2.718 -5.142 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.405 4.250 -3.226 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.412 2.797 -3.016 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -1.872 2.948 -2.136 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.296 4.131 -4.510 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.322 2.824 -3.473 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.230 2.593 -5.235 1.00 0.00 H new ATOM 154 N CYS A 414 -3.316 -0.194 -2.738 1.00 0.00 N ATOM 155 CA CYS A 414 -4.640 -0.737 -2.459 1.00 0.00 C ATOM 156 C CYS A 414 -5.711 0.340 -2.608 1.00 0.00 C ATOM 157 O CYS A 414 -5.617 1.412 -2.010 1.00 0.00 O ATOM 158 CB CYS A 414 -4.685 -1.327 -1.048 1.00 0.00 C ATOM 159 SG CYS A 414 -6.225 -2.223 -0.667 1.00 0.00 S ATOM 0 H CYS A 414 -2.629 -0.360 -2.002 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.842 -1.527 -3.182 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -3.841 -2.006 -0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.557 -0.522 -0.325 1.00 0.00 H new ATOM 0 HG CYS A 414 -6.173 -3.414 -1.184 1.00 0.00 H new ATOM 164 N THR A 415 -6.731 0.046 -3.408 1.00 0.00 N ATOM 165 CA THR A 415 -7.819 0.987 -3.636 1.00 0.00 C ATOM 166 C THR A 415 -9.004 0.689 -2.724 1.00 0.00 C ATOM 167 O THR A 415 -10.155 0.924 -3.091 1.00 0.00 O ATOM 168 CB THR A 415 -8.293 0.954 -5.102 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.753 -0.360 -5.438 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.170 1.360 -6.043 1.00 0.00 C ATOM 0 H THR A 415 -6.826 -0.837 -3.909 1.00 0.00 H new ATOM 0 HA THR A 415 -7.430 1.980 -3.410 1.00 0.00 H new ATOM 0 HB THR A 415 -9.112 1.665 -5.212 1.00 0.00 H new ATOM 0 HG1 THR A 415 -9.054 -0.373 -6.370 1.00 0.00 H new ATOM 0 HG21 THR A 415 -7.528 1.329 -7.072 1.00 0.00 H new ATOM 0 HG22 THR A 415 -6.842 2.371 -5.803 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.333 0.671 -5.929 1.00 0.00 H new ATOM 178 N GLU A 416 -8.714 0.172 -1.534 1.00 0.00 N ATOM 179 CA GLU A 416 -9.757 -0.158 -0.570 1.00 0.00 C ATOM 180 C GLU A 416 -9.491 0.518 0.772 1.00 0.00 C ATOM 181 O GLU A 416 -10.403 1.054 1.402 1.00 0.00 O ATOM 182 CB GLU A 416 -9.847 -1.673 -0.382 1.00 0.00 C ATOM 183 CG GLU A 416 -11.025 -2.111 0.473 1.00 0.00 C ATOM 184 CD GLU A 416 -12.362 -1.787 -0.166 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.500 -1.992 -1.390 1.00 0.00 O ATOM 186 OE2 GLU A 416 -13.270 -1.330 0.559 1.00 0.00 O ATOM 0 H GLU A 416 -7.766 -0.027 -1.215 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.706 0.209 -0.960 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -9.922 -2.148 -1.360 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -8.924 -2.029 0.076 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -10.962 -3.185 0.650 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -10.964 -1.624 1.446 1.00 0.00 H new ATOM 193 N CYS A 417 -8.234 0.489 1.203 1.00 0.00 N ATOM 194 CA CYS A 417 -7.846 1.096 2.470 1.00 0.00 C ATOM 195 C CYS A 417 -6.796 2.183 2.253 1.00 0.00 C ATOM 196 O CYS A 417 -6.761 3.179 2.974 1.00 0.00 O ATOM 197 CB CYS A 417 -7.303 0.031 3.425 1.00 0.00 C ATOM 198 SG CYS A 417 -5.876 -0.895 2.773 1.00 0.00 S ATOM 0 H CYS A 417 -7.467 0.051 0.693 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.732 1.553 2.912 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -7.015 0.510 4.361 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -8.102 -0.672 3.660 1.00 0.00 H new ATOM 0 HG CYS A 417 -6.137 -1.300 1.566 1.00 0.00 H new ATOM 203 N GLY A 418 -5.943 1.983 1.254 1.00 0.00 N ATOM 204 CA GLY A 418 -4.905 2.953 0.959 1.00 0.00 C ATOM 205 C GLY A 418 -3.551 2.535 1.497 1.00 0.00 C ATOM 206 O GLY A 418 -3.168 2.917 2.603 1.00 0.00 O ATOM 0 H GLY A 418 -5.952 1.166 0.643 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -4.837 3.091 -0.120 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.181 3.917 1.387 1.00 0.00 H new ATOM 210 N LYS A 419 -2.823 1.746 0.714 1.00 0.00 N ATOM 211 CA LYS A 419 -1.503 1.274 1.117 1.00 0.00 C ATOM 212 C LYS A 419 -0.676 0.868 -0.098 1.00 0.00 C ATOM 213 O LYS A 419 -1.102 0.039 -0.902 1.00 0.00 O ATOM 214 CB LYS A 419 -1.634 0.089 2.077 1.00 0.00 C ATOM 215 CG LYS A 419 -1.845 0.500 3.524 1.00 0.00 C ATOM 216 CD LYS A 419 -1.586 -0.657 4.475 1.00 0.00 C ATOM 217 CE LYS A 419 -1.771 -0.238 5.926 1.00 0.00 C ATOM 218 NZ LYS A 419 -3.136 0.303 6.177 1.00 0.00 N ATOM 0 H LYS A 419 -3.125 1.420 -0.204 1.00 0.00 H new ATOM 0 HA LYS A 419 -0.992 2.091 1.626 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.470 -0.535 1.759 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -0.735 -0.524 2.009 1.00 0.00 H new ATOM 0 HG2 LYS A 419 -1.181 1.329 3.768 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -2.865 0.860 3.656 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -2.264 -1.479 4.243 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -0.572 -1.029 4.329 1.00 0.00 H new ATOM 0 HE2 LYS A 419 -1.594 -1.094 6.577 1.00 0.00 H new ATOM 0 HE3 LYS A 419 -1.028 0.517 6.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 -3.306 0.355 7.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 -3.213 1.255 5.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 -3.843 -0.322 5.740 1.00 0.00 H new ATOM 232 N ALA A 420 0.509 1.456 -0.225 1.00 0.00 N ATOM 233 CA ALA A 420 1.397 1.153 -1.341 1.00 0.00 C ATOM 234 C ALA A 420 2.263 -0.065 -1.037 1.00 0.00 C ATOM 235 O ALA A 420 2.685 -0.271 0.101 1.00 0.00 O ATOM 236 CB ALA A 420 2.270 2.357 -1.663 1.00 0.00 C ATOM 0 H ALA A 420 0.876 2.145 0.431 1.00 0.00 H new ATOM 0 HA ALA A 420 0.782 0.922 -2.211 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.928 2.116 -2.498 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.638 3.203 -1.931 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.871 2.615 -0.791 1.00 0.00 H new ATOM 242 N PHE A 421 2.523 -0.870 -2.062 1.00 0.00 N ATOM 243 CA PHE A 421 3.338 -2.070 -1.904 1.00 0.00 C ATOM 244 C PHE A 421 4.385 -2.166 -3.010 1.00 0.00 C ATOM 245 O PHE A 421 4.096 -2.630 -4.113 1.00 0.00 O ATOM 246 CB PHE A 421 2.453 -3.318 -1.913 1.00 0.00 C ATOM 247 CG PHE A 421 1.357 -3.284 -0.887 1.00 0.00 C ATOM 248 CD1 PHE A 421 1.604 -3.667 0.422 1.00 0.00 C ATOM 249 CD2 PHE A 421 0.081 -2.869 -1.231 1.00 0.00 C ATOM 250 CE1 PHE A 421 0.597 -3.637 1.369 1.00 0.00 C ATOM 251 CE2 PHE A 421 -0.929 -2.836 -0.288 1.00 0.00 C ATOM 252 CZ PHE A 421 -0.671 -3.222 1.013 1.00 0.00 C ATOM 0 H PHE A 421 2.182 -0.714 -3.010 1.00 0.00 H new ATOM 0 HA PHE A 421 3.853 -2.006 -0.946 1.00 0.00 H new ATOM 0 HB2 PHE A 421 2.010 -3.432 -2.902 1.00 0.00 H new ATOM 0 HB3 PHE A 421 3.075 -4.196 -1.739 1.00 0.00 H new ATOM 0 HD1 PHE A 421 2.594 -3.992 0.705 1.00 0.00 H new ATOM 0 HD2 PHE A 421 -0.127 -2.568 -2.247 1.00 0.00 H new ATOM 0 HE1 PHE A 421 0.802 -3.938 2.386 1.00 0.00 H new ATOM 0 HE2 PHE A 421 -1.919 -2.509 -0.568 1.00 0.00 H new ATOM 0 HZ PHE A 421 -1.460 -3.199 1.750 1.00 0.00 H new ATOM 262 N ILE A 422 5.600 -1.723 -2.706 1.00 0.00 N ATOM 263 CA ILE A 422 6.690 -1.759 -3.674 1.00 0.00 C ATOM 264 C ILE A 422 6.908 -3.172 -4.203 1.00 0.00 C ATOM 265 O ILE A 422 7.374 -3.360 -5.327 1.00 0.00 O ATOM 266 CB ILE A 422 8.005 -1.243 -3.060 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.825 0.184 -2.540 1.00 0.00 C ATOM 268 CG2 ILE A 422 9.127 -1.302 -4.086 1.00 0.00 C ATOM 269 CD1 ILE A 422 8.966 0.657 -1.666 1.00 0.00 C ATOM 0 H ILE A 422 5.855 -1.335 -1.798 1.00 0.00 H new ATOM 0 HA ILE A 422 6.403 -1.106 -4.498 1.00 0.00 H new ATOM 0 HB ILE A 422 8.273 -1.884 -2.220 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.723 0.861 -3.388 1.00 0.00 H new ATOM 0 HG13 ILE A 422 6.896 0.241 -1.973 1.00 0.00 H new ATOM 0 HG21 ILE A 422 10.050 -0.934 -3.638 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.268 -2.332 -4.412 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.868 -0.682 -4.944 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.771 1.677 -1.333 1.00 0.00 H new ATOM 0 HD12 ILE A 422 9.055 0.003 -0.799 1.00 0.00 H new ATOM 0 HD13 ILE A 422 9.895 0.633 -2.236 1.00 0.00 H new ATOM 281 N ARG A 423 6.566 -4.163 -3.386 1.00 0.00 N ATOM 282 CA ARG A 423 6.725 -5.560 -3.773 1.00 0.00 C ATOM 283 C ARG A 423 5.462 -6.083 -4.451 1.00 0.00 C ATOM 284 O ARG A 423 4.390 -5.490 -4.334 1.00 0.00 O ATOM 285 CB ARG A 423 7.050 -6.416 -2.547 1.00 0.00 C ATOM 286 CG ARG A 423 8.418 -6.130 -1.950 1.00 0.00 C ATOM 287 CD ARG A 423 8.455 -6.450 -0.464 1.00 0.00 C ATOM 288 NE ARG A 423 7.625 -5.533 0.314 1.00 0.00 N ATOM 289 CZ ARG A 423 7.438 -5.643 1.625 1.00 0.00 C ATOM 290 NH1 ARG A 423 8.021 -6.624 2.301 1.00 0.00 N ATOM 291 NH2 ARG A 423 6.669 -4.770 2.262 1.00 0.00 N ATOM 0 H ARG A 423 6.178 -4.025 -2.453 1.00 0.00 H new ATOM 0 HA ARG A 423 7.550 -5.624 -4.482 1.00 0.00 H new ATOM 0 HB2 ARG A 423 6.288 -6.249 -1.785 1.00 0.00 H new ATOM 0 HB3 ARG A 423 6.997 -7.469 -2.825 1.00 0.00 H new ATOM 0 HG2 ARG A 423 9.173 -6.720 -2.469 1.00 0.00 H new ATOM 0 HG3 ARG A 423 8.671 -5.081 -2.104 1.00 0.00 H new ATOM 0 HD2 ARG A 423 8.113 -7.473 -0.305 1.00 0.00 H new ATOM 0 HD3 ARG A 423 9.484 -6.399 -0.108 1.00 0.00 H new ATOM 0 HE ARG A 423 7.164 -4.766 -0.176 1.00 0.00 H new ATOM 0 HH11 ARG A 423 8.614 -7.296 1.815 1.00 0.00 H new ATOM 0 HH12 ARG A 423 7.876 -6.706 3.307 1.00 0.00 H new ATOM 0 HH21 ARG A 423 6.221 -4.013 1.746 1.00 0.00 H new ATOM 0 HH22 ARG A 423 6.526 -4.855 3.268 1.00 0.00 H new ATOM 305 N LYS A 424 5.597 -7.197 -5.162 1.00 0.00 N ATOM 306 CA LYS A 424 4.468 -7.802 -5.859 1.00 0.00 C ATOM 307 C LYS A 424 4.019 -9.081 -5.161 1.00 0.00 C ATOM 308 O LYS A 424 3.686 -10.072 -5.812 1.00 0.00 O ATOM 309 CB LYS A 424 4.843 -8.106 -7.312 1.00 0.00 C ATOM 310 CG LYS A 424 3.643 -8.254 -8.231 1.00 0.00 C ATOM 311 CD LYS A 424 3.944 -9.183 -9.395 1.00 0.00 C ATOM 312 CE LYS A 424 4.941 -8.561 -10.362 1.00 0.00 C ATOM 313 NZ LYS A 424 4.262 -7.766 -11.422 1.00 0.00 N ATOM 0 H LYS A 424 6.478 -7.700 -5.271 1.00 0.00 H new ATOM 0 HA LYS A 424 3.641 -7.092 -5.844 1.00 0.00 H new ATOM 0 HB2 LYS A 424 5.482 -7.307 -7.688 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.429 -9.024 -7.343 1.00 0.00 H new ATOM 0 HG2 LYS A 424 2.796 -8.641 -7.665 1.00 0.00 H new ATOM 0 HG3 LYS A 424 3.352 -7.275 -8.611 1.00 0.00 H new ATOM 0 HD2 LYS A 424 4.342 -10.125 -9.017 1.00 0.00 H new ATOM 0 HD3 LYS A 424 3.020 -9.417 -9.924 1.00 0.00 H new ATOM 0 HE2 LYS A 424 5.629 -7.920 -9.812 1.00 0.00 H new ATOM 0 HE3 LYS A 424 5.538 -9.347 -10.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 4.927 -7.587 -12.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 3.442 -8.295 -11.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 3.943 -6.859 -11.025 1.00 0.00 H new ATOM 327 N SER A 425 4.009 -9.052 -3.832 1.00 0.00 N ATOM 328 CA SER A 425 3.602 -10.211 -3.045 1.00 0.00 C ATOM 329 C SER A 425 2.633 -9.804 -1.940 1.00 0.00 C ATOM 330 O SER A 425 1.535 -10.351 -1.828 1.00 0.00 O ATOM 331 CB SER A 425 4.828 -10.896 -2.437 1.00 0.00 C ATOM 332 OG SER A 425 5.594 -9.985 -1.670 1.00 0.00 O ATOM 0 H SER A 425 4.278 -8.239 -3.278 1.00 0.00 H new ATOM 0 HA SER A 425 3.095 -10.911 -3.709 1.00 0.00 H new ATOM 0 HB2 SER A 425 4.509 -11.727 -1.808 1.00 0.00 H new ATOM 0 HB3 SER A 425 5.445 -11.316 -3.231 1.00 0.00 H new ATOM 0 HG SER A 425 6.370 -10.448 -1.291 1.00 0.00 H new ATOM 338 N HIS A 426 3.046 -8.838 -1.125 1.00 0.00 N ATOM 339 CA HIS A 426 2.215 -8.356 -0.028 1.00 0.00 C ATOM 340 C HIS A 426 0.908 -7.770 -0.553 1.00 0.00 C ATOM 341 O HIS A 426 -0.113 -7.786 0.135 1.00 0.00 O ATOM 342 CB HIS A 426 2.968 -7.304 0.787 1.00 0.00 C ATOM 343 CG HIS A 426 2.406 -7.093 2.159 1.00 0.00 C ATOM 344 ND1 HIS A 426 1.195 -6.640 2.560 1.00 0.00 N flip ATOM 345 CD2 HIS A 426 3.116 -7.356 3.311 1.00 0.00 C flip ATOM 346 CE1 HIS A 426 1.195 -6.638 3.933 1.00 0.00 C flip ATOM 347 NE2 HIS A 426 2.365 -7.075 4.362 1.00 0.00 N flip ATOM 0 H HIS A 426 3.951 -8.374 -1.204 1.00 0.00 H new ATOM 0 HA HIS A 426 1.980 -9.204 0.616 1.00 0.00 H new ATOM 0 HB2 HIS A 426 4.013 -7.603 0.873 1.00 0.00 H new ATOM 0 HB3 HIS A 426 2.951 -6.357 0.247 1.00 0.00 H new ATOM 0 HD1 HIS A 426 0.426 -6.353 1.955 1.00 0.00 H new ATOM 0 HD2 HIS A 426 4.127 -7.733 3.349 1.00 0.00 H new ATOM 0 HE1 HIS A 426 0.372 -6.329 4.560 1.00 0.00 H new ATOM 355 N PHE A 427 0.947 -7.253 -1.777 1.00 0.00 N ATOM 356 CA PHE A 427 -0.234 -6.660 -2.394 1.00 0.00 C ATOM 357 C PHE A 427 -1.239 -7.737 -2.791 1.00 0.00 C ATOM 358 O PHE A 427 -2.409 -7.678 -2.412 1.00 0.00 O ATOM 359 CB PHE A 427 0.164 -5.840 -3.623 1.00 0.00 C ATOM 360 CG PHE A 427 -1.009 -5.348 -4.421 1.00 0.00 C ATOM 361 CD1 PHE A 427 -1.811 -4.326 -3.940 1.00 0.00 C ATOM 362 CD2 PHE A 427 -1.309 -5.907 -5.653 1.00 0.00 C ATOM 363 CE1 PHE A 427 -2.892 -3.872 -4.673 1.00 0.00 C ATOM 364 CE2 PHE A 427 -2.389 -5.457 -6.390 1.00 0.00 C ATOM 365 CZ PHE A 427 -3.180 -4.437 -5.899 1.00 0.00 C ATOM 0 H PHE A 427 1.783 -7.233 -2.361 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.703 -6.002 -1.663 1.00 0.00 H new ATOM 0 HB2 PHE A 427 0.759 -4.985 -3.302 1.00 0.00 H new ATOM 0 HB3 PHE A 427 0.801 -6.449 -4.265 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.590 -3.879 -2.982 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -0.692 -6.703 -6.042 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.511 -3.076 -4.286 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -2.614 -5.902 -7.348 1.00 0.00 H new ATOM 0 HZ PHE A 427 -4.023 -4.082 -6.473 1.00 0.00 H new ATOM 375 N ILE A 428 -0.774 -8.719 -3.556 1.00 0.00 N ATOM 376 CA ILE A 428 -1.631 -9.809 -4.004 1.00 0.00 C ATOM 377 C ILE A 428 -2.255 -10.539 -2.819 1.00 0.00 C ATOM 378 O ILE A 428 -3.416 -10.950 -2.869 1.00 0.00 O ATOM 379 CB ILE A 428 -0.852 -10.821 -4.864 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.213 -10.119 -6.064 1.00 0.00 C ATOM 381 CG2 ILE A 428 -1.771 -11.942 -5.326 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.627 -11.037 -6.924 1.00 0.00 C ATOM 0 H ILE A 428 0.192 -8.782 -3.878 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.420 -9.362 -4.609 1.00 0.00 H new ATOM 0 HB ILE A 428 -0.058 -11.256 -4.257 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -0.999 -9.678 -6.677 1.00 0.00 H new ATOM 0 HG13 ILE A 428 0.410 -9.299 -5.706 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.206 -12.649 -5.933 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.182 -12.457 -4.458 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -2.585 -11.524 -5.919 1.00 0.00 H new ATOM 0 HD11 ILE A 428 1.049 -10.472 -7.755 1.00 0.00 H new ATOM 0 HD12 ILE A 428 1.434 -11.459 -6.325 1.00 0.00 H new ATOM 0 HD13 ILE A 428 0.004 -11.843 -7.312 1.00 0.00 H new ATOM 394 N THR A 429 -1.479 -10.698 -1.752 1.00 0.00 N ATOM 395 CA THR A 429 -1.955 -11.378 -0.554 1.00 0.00 C ATOM 396 C THR A 429 -2.908 -10.491 0.239 1.00 0.00 C ATOM 397 O THR A 429 -3.783 -10.985 0.951 1.00 0.00 O ATOM 398 CB THR A 429 -0.785 -11.798 0.356 1.00 0.00 C ATOM 399 OG1 THR A 429 0.087 -12.690 -0.348 1.00 0.00 O ATOM 400 CG2 THR A 429 -1.297 -12.473 1.619 1.00 0.00 C ATOM 0 H THR A 429 -0.517 -10.365 -1.693 1.00 0.00 H new ATOM 0 HA THR A 429 -2.485 -12.270 -0.886 1.00 0.00 H new ATOM 0 HB THR A 429 -0.235 -10.901 0.640 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.686 -12.173 -0.926 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.453 -12.761 2.246 1.00 0.00 H new ATOM 0 HG22 THR A 429 -1.937 -11.782 2.167 1.00 0.00 H new ATOM 0 HG23 THR A 429 -1.869 -13.361 1.351 1.00 0.00 H new ATOM 408 N HIS A 430 -2.733 -9.180 0.112 1.00 0.00 N ATOM 409 CA HIS A 430 -3.580 -8.224 0.816 1.00 0.00 C ATOM 410 C HIS A 430 -5.001 -8.246 0.263 1.00 0.00 C ATOM 411 O HIS A 430 -5.954 -7.898 0.960 1.00 0.00 O ATOM 412 CB HIS A 430 -2.998 -6.815 0.703 1.00 0.00 C ATOM 413 CG HIS A 430 -3.806 -5.774 1.415 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.824 -5.643 2.788 1.00 0.00 N ATOM 415 CD2 HIS A 430 -4.627 -4.810 0.936 1.00 0.00 C ATOM 416 CE1 HIS A 430 -4.622 -4.645 3.122 1.00 0.00 C ATOM 417 NE2 HIS A 430 -5.121 -4.122 2.017 1.00 0.00 N ATOM 0 H HIS A 430 -2.012 -8.755 -0.472 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.614 -8.512 1.867 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -1.985 -6.816 1.106 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -2.921 -6.546 -0.350 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -4.852 -4.618 -0.103 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -4.831 -4.313 4.128 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -5.768 -3.335 1.973 1.00 0.00 H new ATOM 425 N GLU A 431 -5.135 -8.656 -0.995 1.00 0.00 N ATOM 426 CA GLU A 431 -6.441 -8.721 -1.641 1.00 0.00 C ATOM 427 C GLU A 431 -7.302 -9.817 -1.019 1.00 0.00 C ATOM 428 O GLU A 431 -8.531 -9.755 -1.062 1.00 0.00 O ATOM 429 CB GLU A 431 -6.280 -8.973 -3.142 1.00 0.00 C ATOM 430 CG GLU A 431 -6.267 -7.703 -3.975 1.00 0.00 C ATOM 431 CD GLU A 431 -6.515 -7.968 -5.447 1.00 0.00 C ATOM 432 OE1 GLU A 431 -7.687 -8.172 -5.825 1.00 0.00 O ATOM 433 OE2 GLU A 431 -5.535 -7.971 -6.221 1.00 0.00 O ATOM 0 H GLU A 431 -4.356 -8.948 -1.586 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.940 -7.763 -1.492 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -5.352 -9.519 -3.313 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -7.094 -9.613 -3.484 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -7.028 -7.019 -3.600 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -5.305 -7.205 -3.856 1.00 0.00 H new ATOM 440 N ARG A 432 -6.647 -10.820 -0.443 1.00 0.00 N ATOM 441 CA ARG A 432 -7.352 -11.931 0.186 1.00 0.00 C ATOM 442 C ARG A 432 -8.171 -11.449 1.379 1.00 0.00 C ATOM 443 O ARG A 432 -9.394 -11.594 1.404 1.00 0.00 O ATOM 444 CB ARG A 432 -6.358 -13.004 0.635 1.00 0.00 C ATOM 445 CG ARG A 432 -5.801 -13.835 -0.509 1.00 0.00 C ATOM 446 CD ARG A 432 -4.678 -14.747 -0.039 1.00 0.00 C ATOM 447 NE ARG A 432 -5.174 -15.839 0.794 1.00 0.00 N ATOM 448 CZ ARG A 432 -4.398 -16.801 1.283 1.00 0.00 C ATOM 449 NH1 ARG A 432 -3.098 -16.804 1.023 1.00 0.00 N ATOM 450 NH2 ARG A 432 -4.923 -17.761 2.033 1.00 0.00 N ATOM 0 H ARG A 432 -5.630 -10.886 -0.399 1.00 0.00 H new ATOM 0 HA ARG A 432 -8.032 -12.361 -0.549 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.532 -12.525 1.161 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -6.849 -13.666 1.348 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -6.599 -14.435 -0.947 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -5.431 -13.175 -1.293 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -4.158 -15.158 -0.904 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -3.949 -14.164 0.523 1.00 0.00 H new ATOM 0 HE ARG A 432 -6.170 -15.865 1.012 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -2.691 -16.067 0.447 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -2.504 -17.543 1.399 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -5.923 -17.761 2.235 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -4.327 -18.499 2.408 1.00 0.00 H new ATOM 464 N ILE A 433 -7.490 -10.876 2.366 1.00 0.00 N ATOM 465 CA ILE A 433 -8.155 -10.373 3.561 1.00 0.00 C ATOM 466 C ILE A 433 -9.288 -9.419 3.200 1.00 0.00 C ATOM 467 O ILE A 433 -10.266 -9.292 3.937 1.00 0.00 O ATOM 468 CB ILE A 433 -7.165 -9.648 4.493 1.00 0.00 C ATOM 469 CG1 ILE A 433 -7.895 -9.101 5.721 1.00 0.00 C ATOM 470 CG2 ILE A 433 -6.461 -8.525 3.745 1.00 0.00 C ATOM 471 CD1 ILE A 433 -6.972 -8.474 6.742 1.00 0.00 C ATOM 0 H ILE A 433 -6.478 -10.749 2.361 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.565 -11.238 4.082 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.414 -10.363 4.829 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -8.625 -8.359 5.399 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -8.451 -9.911 6.194 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -5.765 -8.022 4.416 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -5.914 -8.939 2.898 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -7.200 -7.809 3.385 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -7.557 -8.108 7.585 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -6.257 -9.219 7.092 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -6.435 -7.643 6.285 1.00 0.00 H new ATOM 483 N HIS A 434 -9.150 -8.751 2.059 1.00 0.00 N ATOM 484 CA HIS A 434 -10.164 -7.810 1.597 1.00 0.00 C ATOM 485 C HIS A 434 -11.338 -8.545 0.958 1.00 0.00 C ATOM 486 O HIS A 434 -12.460 -8.505 1.463 1.00 0.00 O ATOM 487 CB HIS A 434 -9.559 -6.825 0.597 1.00 0.00 C ATOM 488 CG HIS A 434 -9.115 -5.536 1.218 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.849 -4.872 2.178 1.00 0.00 N ATOM 490 CD2 HIS A 434 -8.004 -4.791 1.013 1.00 0.00 C ATOM 491 CE1 HIS A 434 -9.210 -3.772 2.535 1.00 0.00 C ATOM 492 NE2 HIS A 434 -8.087 -3.700 1.843 1.00 0.00 N ATOM 0 H HIS A 434 -8.346 -8.844 1.438 1.00 0.00 H new ATOM 0 HA HIS A 434 -10.532 -7.258 2.462 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -8.706 -7.295 0.107 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -10.294 -6.611 -0.179 1.00 0.00 H new ATOM 0 HD1 HIS A 434 -10.745 -5.182 2.554 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -7.202 -5.013 0.325 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -9.548 -3.054 3.268 1.00 0.00 H new