USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 187 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 415 CYS SG : rot -10:sc= -2.04 USER MOD Set 1.2: A 418 CYS SG : rot -40:sc= 1.12 USER MOD Set 1.3: A 431 HIS : no HD1:sc= -0.517 K(o=-4.4,f=-8.4) USER MOD Set 1.4: A 436 HIS : no HD1:sc= -2.98! C(o=-4.4!,f=-10!) USER MOD Single : A 413 TYR OH : rot 180:sc= 0 USER MOD Single : A 416 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 417 SER OG : rot 180:sc= 0 USER MOD Single : A 420 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00254) USER MOD Single : A 423 SER OG : rot 180:sc= 0 USER MOD Single : A 427 HIS : no HD1:sc= -2.22! C(o=-2.2!,f=-3.2!) USER MOD Single : A 429 ASN : amide:sc= -3.65 K(o=-3.6,f=-7.6!) USER MOD Single : A 433 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 434 GLN : amide:sc= -0.0543 K(o=-0.054,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 8.009 1.012 -11.390 1.00 0.00 N ATOM 123 CA PRO A 412 7.564 2.049 -12.325 1.00 0.00 C ATOM 124 C PRO A 412 6.121 2.473 -12.077 1.00 0.00 C ATOM 125 O PRO A 412 5.816 3.665 -12.013 1.00 0.00 O ATOM 126 CB PRO A 412 7.695 1.373 -13.693 1.00 0.00 C ATOM 127 CG PRO A 412 7.580 -0.084 -13.407 1.00 0.00 C ATOM 128 CD PRO A 412 8.196 -0.291 -12.051 1.00 0.00 C ATOM 0 HA PRO A 412 8.149 2.963 -12.228 1.00 0.00 H new ATOM 0 HB2 PRO A 412 6.913 1.706 -14.376 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.650 1.610 -14.162 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.537 -0.402 -13.414 1.00 0.00 H new ATOM 0 HG3 PRO A 412 8.098 -0.672 -14.165 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.702 -1.094 -11.504 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.251 -0.557 -12.125 1.00 0.00 H new ATOM 136 N TYR A 413 5.237 1.492 -11.936 1.00 0.00 N ATOM 137 CA TYR A 413 3.825 1.765 -11.696 1.00 0.00 C ATOM 138 C TYR A 413 3.632 2.530 -10.391 1.00 0.00 C ATOM 139 O TYR A 413 3.536 1.934 -9.317 1.00 0.00 O ATOM 140 CB TYR A 413 3.031 0.457 -11.656 1.00 0.00 C ATOM 141 CG TYR A 413 3.007 -0.277 -12.978 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.755 0.173 -14.059 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.236 -1.421 -13.145 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.735 -0.494 -15.268 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.211 -2.096 -14.350 1.00 0.00 C ATOM 146 CZ TYR A 413 2.962 -1.628 -15.409 1.00 0.00 C ATOM 147 OH TYR A 413 2.940 -2.296 -16.612 1.00 0.00 O ATOM 0 H TYR A 413 5.473 0.501 -11.984 1.00 0.00 H new ATOM 0 HA TYR A 413 3.456 2.382 -12.515 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.460 -0.195 -10.895 1.00 0.00 H new ATOM 0 HB3 TYR A 413 2.007 0.672 -11.351 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.362 1.060 -13.952 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.646 -1.789 -12.318 1.00 0.00 H new ATOM 0 HE1 TYR A 413 4.321 -0.130 -16.099 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.607 -2.985 -14.463 1.00 0.00 H new ATOM 0 HH TYR A 413 2.348 -3.074 -16.544 1.00 0.00 H new ATOM 157 N ILE A 414 3.575 3.853 -10.491 1.00 0.00 N ATOM 158 CA ILE A 414 3.392 4.701 -9.320 1.00 0.00 C ATOM 159 C ILE A 414 1.951 5.191 -9.215 1.00 0.00 C ATOM 160 O ILE A 414 1.395 5.727 -10.174 1.00 0.00 O ATOM 161 CB ILE A 414 4.335 5.918 -9.352 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.794 5.462 -9.279 1.00 0.00 C ATOM 163 CG2 ILE A 414 4.013 6.868 -8.208 1.00 0.00 C ATOM 164 CD1 ILE A 414 6.035 4.368 -8.263 1.00 0.00 C ATOM 0 H ILE A 414 3.653 4.362 -11.372 1.00 0.00 H new ATOM 0 HA ILE A 414 3.630 4.090 -8.449 1.00 0.00 H new ATOM 0 HB ILE A 414 4.187 6.450 -10.292 1.00 0.00 H new ATOM 0 HG12 ILE A 414 6.105 5.109 -10.262 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.422 6.319 -9.034 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.688 7.723 -8.244 1.00 0.00 H new ATOM 0 HG22 ILE A 414 2.984 7.214 -8.301 1.00 0.00 H new ATOM 0 HG23 ILE A 414 4.136 6.348 -7.258 1.00 0.00 H new ATOM 0 HD11 ILE A 414 7.090 4.095 -8.266 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.755 4.724 -7.272 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.434 3.496 -8.518 1.00 0.00 H new ATOM 176 N CYS A 415 1.352 5.004 -8.044 1.00 0.00 N ATOM 177 CA CYS A 415 -0.023 5.428 -7.812 1.00 0.00 C ATOM 178 C CYS A 415 -0.169 6.935 -8.006 1.00 0.00 C ATOM 179 O CYS A 415 0.492 7.723 -7.330 1.00 0.00 O ATOM 180 CB CYS A 415 -0.468 5.039 -6.401 1.00 0.00 C ATOM 181 SG CYS A 415 -2.275 5.023 -6.169 1.00 0.00 S ATOM 0 H CYS A 415 1.798 4.561 -7.240 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.659 4.923 -8.539 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.074 4.050 -6.167 1.00 0.00 H new ATOM 0 HB3 CYS A 415 -0.027 5.735 -5.688 1.00 0.00 H new ATOM 0 HG CYS A 415 -2.850 5.557 -7.205 1.00 0.00 H new ATOM 186 N GLN A 416 -1.037 7.326 -8.933 1.00 0.00 N ATOM 187 CA GLN A 416 -1.268 8.737 -9.216 1.00 0.00 C ATOM 188 C GLN A 416 -2.220 9.349 -8.192 1.00 0.00 C ATOM 189 O GLN A 416 -2.480 10.551 -8.214 1.00 0.00 O ATOM 190 CB GLN A 416 -1.837 8.911 -10.625 1.00 0.00 C ATOM 191 CG GLN A 416 -1.027 8.202 -11.699 1.00 0.00 C ATOM 192 CD GLN A 416 0.150 9.026 -12.181 1.00 0.00 C ATOM 193 OE1 GLN A 416 0.050 9.752 -13.170 1.00 0.00 O ATOM 194 NE2 GLN A 416 1.275 8.917 -11.484 1.00 0.00 N ATOM 0 H GLN A 416 -1.592 6.685 -9.501 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.311 9.255 -9.152 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -2.860 8.534 -10.644 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -1.885 9.974 -10.860 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -0.664 7.252 -11.307 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -1.675 7.972 -12.545 1.00 0.00 H new ATOM 0 HE21 GLN A 416 1.313 8.303 -10.670 1.00 0.00 H new ATOM 0 HE22 GLN A 416 2.101 9.447 -11.762 1.00 0.00 H new ATOM 203 N SER A 417 -2.735 8.512 -7.297 1.00 0.00 N ATOM 204 CA SER A 417 -3.661 8.970 -6.268 1.00 0.00 C ATOM 205 C SER A 417 -2.905 9.469 -5.040 1.00 0.00 C ATOM 206 O SER A 417 -3.221 10.523 -4.488 1.00 0.00 O ATOM 207 CB SER A 417 -4.613 7.840 -5.870 1.00 0.00 C ATOM 208 OG SER A 417 -5.735 7.791 -6.734 1.00 0.00 O ATOM 0 H SER A 417 -2.527 7.514 -7.264 1.00 0.00 H new ATOM 0 HA SER A 417 -4.241 9.797 -6.677 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.085 6.887 -5.901 1.00 0.00 H new ATOM 0 HB3 SER A 417 -4.947 7.986 -4.843 1.00 0.00 H new ATOM 0 HG SER A 417 -6.327 7.060 -6.460 1.00 0.00 H new ATOM 214 N CYS A 418 -1.904 8.704 -4.617 1.00 0.00 N ATOM 215 CA CYS A 418 -1.102 9.066 -3.455 1.00 0.00 C ATOM 216 C CYS A 418 0.370 9.202 -3.832 1.00 0.00 C ATOM 217 O CYS A 418 1.019 10.192 -3.495 1.00 0.00 O ATOM 218 CB CYS A 418 -1.263 8.018 -2.352 1.00 0.00 C ATOM 219 SG CYS A 418 -0.924 6.311 -2.892 1.00 0.00 S ATOM 0 H CYS A 418 -1.629 7.829 -5.062 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.455 10.029 -3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.593 8.267 -1.529 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.280 8.069 -1.963 1.00 0.00 H new ATOM 0 HG CYS A 418 -1.418 6.126 -4.080 1.00 0.00 H new ATOM 224 N GLY A 419 0.891 8.200 -4.533 1.00 0.00 N ATOM 225 CA GLY A 419 2.283 8.227 -4.944 1.00 0.00 C ATOM 226 C GLY A 419 2.973 6.892 -4.744 1.00 0.00 C ATOM 227 O GLY A 419 4.162 6.750 -5.029 1.00 0.00 O ATOM 0 H GLY A 419 0.374 7.370 -4.824 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.343 8.509 -5.995 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.811 8.994 -4.377 1.00 0.00 H new ATOM 231 N LYS A 420 2.226 5.910 -4.251 1.00 0.00 N ATOM 232 CA LYS A 420 2.772 4.579 -4.011 1.00 0.00 C ATOM 233 C LYS A 420 3.396 4.011 -5.282 1.00 0.00 C ATOM 234 O LYS A 420 3.399 4.659 -6.327 1.00 0.00 O ATOM 235 CB LYS A 420 1.675 3.639 -3.505 1.00 0.00 C ATOM 236 CG LYS A 420 1.507 3.659 -1.995 1.00 0.00 C ATOM 237 CD LYS A 420 0.808 2.406 -1.496 1.00 0.00 C ATOM 238 CE LYS A 420 0.453 2.515 -0.021 1.00 0.00 C ATOM 239 NZ LYS A 420 1.667 2.541 0.841 1.00 0.00 N ATOM 0 H LYS A 420 1.240 6.011 -4.010 1.00 0.00 H new ATOM 0 HA LYS A 420 3.549 4.663 -3.251 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.729 3.914 -3.971 1.00 0.00 H new ATOM 0 HB3 LYS A 420 1.904 2.622 -3.824 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.484 3.745 -1.520 1.00 0.00 H new ATOM 0 HG3 LYS A 420 0.932 4.538 -1.703 1.00 0.00 H new ATOM 0 HD2 LYS A 420 -0.098 2.238 -2.078 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.453 1.541 -1.653 1.00 0.00 H new ATOM 0 HE2 LYS A 420 -0.131 3.420 0.146 1.00 0.00 H new ATOM 0 HE3 LYS A 420 -0.177 1.672 0.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 1.382 2.599 1.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 2.220 1.674 0.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 2.248 3.369 0.598 1.00 0.00 H new ATOM 253 N GLY A 421 3.922 2.794 -5.184 1.00 0.00 N ATOM 254 CA GLY A 421 4.541 2.158 -6.333 1.00 0.00 C ATOM 255 C GLY A 421 4.366 0.653 -6.327 1.00 0.00 C ATOM 256 O GLY A 421 4.321 0.030 -5.265 1.00 0.00 O ATOM 0 H GLY A 421 3.931 2.237 -4.330 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.110 2.567 -7.247 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.604 2.397 -6.347 1.00 0.00 H new ATOM 260 N PHE A 422 4.265 0.065 -7.514 1.00 0.00 N ATOM 261 CA PHE A 422 4.090 -1.377 -7.642 1.00 0.00 C ATOM 262 C PHE A 422 4.840 -1.910 -8.860 1.00 0.00 C ATOM 263 O PHE A 422 5.130 -1.167 -9.798 1.00 0.00 O ATOM 264 CB PHE A 422 2.604 -1.725 -7.751 1.00 0.00 C ATOM 265 CG PHE A 422 1.787 -1.235 -6.590 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.611 0.122 -6.373 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.194 -2.132 -5.716 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.860 0.575 -5.305 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.442 -1.685 -4.646 1.00 0.00 C ATOM 270 CZ PHE A 422 0.274 -0.329 -4.441 1.00 0.00 C ATOM 0 H PHE A 422 4.301 0.565 -8.402 1.00 0.00 H new ATOM 0 HA PHE A 422 4.501 -1.848 -6.749 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.206 -1.298 -8.671 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.497 -2.807 -7.829 1.00 0.00 H new ATOM 0 HD1 PHE A 422 2.066 0.834 -7.046 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.321 -3.193 -5.873 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.731 1.635 -5.146 1.00 0.00 H new ATOM 0 HE2 PHE A 422 -0.014 -2.395 -3.971 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.314 0.023 -3.607 1.00 0.00 H new ATOM 280 N SER A 423 5.152 -3.202 -8.837 1.00 0.00 N ATOM 281 CA SER A 423 5.871 -3.834 -9.936 1.00 0.00 C ATOM 282 C SER A 423 4.900 -4.400 -10.967 1.00 0.00 C ATOM 283 O SER A 423 5.259 -4.607 -12.126 1.00 0.00 O ATOM 284 CB SER A 423 6.777 -4.947 -9.407 1.00 0.00 C ATOM 285 OG SER A 423 7.559 -4.494 -8.315 1.00 0.00 O ATOM 0 H SER A 423 4.918 -3.831 -8.069 1.00 0.00 H new ATOM 0 HA SER A 423 6.485 -3.074 -10.420 1.00 0.00 H new ATOM 0 HB2 SER A 423 6.170 -5.797 -9.095 1.00 0.00 H new ATOM 0 HB3 SER A 423 7.431 -5.298 -10.205 1.00 0.00 H new ATOM 0 HG SER A 423 8.128 -5.225 -7.995 1.00 0.00 H new ATOM 291 N ARG A 424 3.668 -4.648 -10.536 1.00 0.00 N ATOM 292 CA ARG A 424 2.644 -5.192 -11.420 1.00 0.00 C ATOM 293 C ARG A 424 1.444 -4.252 -11.505 1.00 0.00 C ATOM 294 O ARG A 424 1.185 -3.454 -10.604 1.00 0.00 O ATOM 295 CB ARG A 424 2.193 -6.568 -10.928 1.00 0.00 C ATOM 296 CG ARG A 424 3.241 -7.654 -11.113 1.00 0.00 C ATOM 297 CD ARG A 424 2.600 -9.016 -11.327 1.00 0.00 C ATOM 298 NE ARG A 424 2.323 -9.275 -12.737 1.00 0.00 N ATOM 299 CZ ARG A 424 3.266 -9.539 -13.635 1.00 0.00 C ATOM 300 NH1 ARG A 424 4.540 -9.579 -13.270 1.00 0.00 N ATOM 301 NH2 ARG A 424 2.935 -9.764 -14.900 1.00 0.00 N ATOM 0 H ARG A 424 3.354 -4.481 -9.580 1.00 0.00 H new ATOM 0 HA ARG A 424 3.076 -5.294 -12.416 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.935 -6.500 -9.871 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.286 -6.856 -11.460 1.00 0.00 H new ATOM 0 HG2 ARG A 424 3.873 -7.410 -11.967 1.00 0.00 H new ATOM 0 HG3 ARG A 424 3.889 -7.689 -10.237 1.00 0.00 H new ATOM 0 HD2 ARG A 424 3.260 -9.792 -10.939 1.00 0.00 H new ATOM 0 HD3 ARG A 424 1.672 -9.073 -10.759 1.00 0.00 H new ATOM 0 HE ARG A 424 1.352 -9.252 -13.050 1.00 0.00 H new ATOM 0 HH11 ARG A 424 4.798 -9.407 -12.298 1.00 0.00 H new ATOM 0 HH12 ARG A 424 5.262 -9.782 -13.961 1.00 0.00 H new ATOM 0 HH21 ARG A 424 1.956 -9.734 -15.184 1.00 0.00 H new ATOM 0 HH22 ARG A 424 3.660 -9.967 -15.589 1.00 0.00 H new ATOM 315 N PRO A 425 0.694 -4.348 -12.612 1.00 0.00 N ATOM 316 CA PRO A 425 -0.490 -3.515 -12.841 1.00 0.00 C ATOM 317 C PRO A 425 -1.643 -3.878 -11.911 1.00 0.00 C ATOM 318 O PRO A 425 -2.246 -3.006 -11.285 1.00 0.00 O ATOM 319 CB PRO A 425 -0.861 -3.817 -14.295 1.00 0.00 C ATOM 320 CG PRO A 425 -0.309 -5.177 -14.552 1.00 0.00 C ATOM 321 CD PRO A 425 0.944 -5.278 -13.727 1.00 0.00 C ATOM 0 HA PRO A 425 -0.290 -2.461 -12.648 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -1.941 -3.794 -14.441 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.432 -3.081 -14.974 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -1.025 -5.949 -14.270 1.00 0.00 H new ATOM 0 HG3 PRO A 425 -0.091 -5.316 -15.611 1.00 0.00 H new ATOM 0 HD2 PRO A 425 1.111 -6.295 -13.372 1.00 0.00 H new ATOM 0 HD3 PRO A 425 1.826 -4.991 -14.299 1.00 0.00 H new ATOM 329 N ASP A 426 -1.944 -5.169 -11.826 1.00 0.00 N ATOM 330 CA ASP A 426 -3.024 -5.647 -10.970 1.00 0.00 C ATOM 331 C ASP A 426 -2.730 -5.345 -9.504 1.00 0.00 C ATOM 332 O ASP A 426 -3.635 -5.033 -8.730 1.00 0.00 O ATOM 333 CB ASP A 426 -3.228 -7.150 -11.163 1.00 0.00 C ATOM 334 CG ASP A 426 -4.533 -7.639 -10.565 1.00 0.00 C ATOM 335 OD1 ASP A 426 -5.021 -7.002 -9.609 1.00 0.00 O ATOM 336 OD2 ASP A 426 -5.065 -8.658 -11.053 1.00 0.00 O ATOM 0 H ASP A 426 -1.456 -5.903 -12.339 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.938 -5.125 -11.253 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.210 -7.382 -12.228 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.398 -7.688 -10.705 1.00 0.00 H new ATOM 341 N HIS A 427 -1.458 -5.442 -9.128 1.00 0.00 N ATOM 342 CA HIS A 427 -1.045 -5.179 -7.754 1.00 0.00 C ATOM 343 C HIS A 427 -1.419 -3.761 -7.336 1.00 0.00 C ATOM 344 O HIS A 427 -2.065 -3.556 -6.307 1.00 0.00 O ATOM 345 CB HIS A 427 0.462 -5.387 -7.604 1.00 0.00 C ATOM 346 CG HIS A 427 0.871 -6.828 -7.600 1.00 0.00 C ATOM 347 ND1 HIS A 427 2.183 -7.239 -7.710 1.00 0.00 N ATOM 348 CD2 HIS A 427 0.132 -7.957 -7.497 1.00 0.00 C ATOM 349 CE1 HIS A 427 2.233 -8.558 -7.676 1.00 0.00 C ATOM 350 NE2 HIS A 427 1.002 -9.019 -7.547 1.00 0.00 N ATOM 0 H HIS A 427 -0.696 -5.701 -9.755 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.568 -5.880 -7.103 1.00 0.00 H new ATOM 0 HB2 HIS A 427 0.974 -4.875 -8.419 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.794 -4.921 -6.676 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -0.942 -8.013 -7.395 1.00 0.00 H new ATOM 0 HE1 HIS A 427 3.128 -9.158 -7.742 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.740 -10.003 -7.493 1.00 0.00 H new ATOM 358 N LEU A 428 -1.009 -2.785 -8.138 1.00 0.00 N ATOM 359 CA LEU A 428 -1.300 -1.385 -7.851 1.00 0.00 C ATOM 360 C LEU A 428 -2.805 -1.135 -7.830 1.00 0.00 C ATOM 361 O LEU A 428 -3.315 -0.433 -6.958 1.00 0.00 O ATOM 362 CB LEU A 428 -0.636 -0.481 -8.892 1.00 0.00 C ATOM 363 CG LEU A 428 -1.202 0.935 -9.010 1.00 0.00 C ATOM 364 CD1 LEU A 428 -0.992 1.703 -7.715 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.560 1.669 -10.178 1.00 0.00 C ATOM 0 H LEU A 428 -0.474 -2.937 -8.993 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.897 -1.151 -6.866 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.426 -0.408 -8.656 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.714 -0.964 -9.866 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.274 0.864 -9.196 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.401 2.708 -7.818 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.499 1.187 -6.900 1.00 0.00 H new ATOM 0 HD13 LEU A 428 0.074 1.766 -7.498 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -0.974 2.675 -10.248 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.517 1.730 -10.022 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.762 1.129 -11.103 1.00 0.00 H new ATOM 377 N ASN A 429 -3.510 -1.716 -8.795 1.00 0.00 N ATOM 378 CA ASN A 429 -4.957 -1.558 -8.886 1.00 0.00 C ATOM 379 C ASN A 429 -5.624 -1.878 -7.552 1.00 0.00 C ATOM 380 O ASN A 429 -6.366 -1.063 -7.006 1.00 0.00 O ATOM 381 CB ASN A 429 -5.522 -2.464 -9.982 1.00 0.00 C ATOM 382 CG ASN A 429 -4.871 -2.216 -11.330 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.564 -3.155 -12.065 1.00 0.00 O ATOM 384 ND2 ASN A 429 -4.658 -0.948 -11.659 1.00 0.00 N ATOM 0 H ASN A 429 -3.103 -2.301 -9.525 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.169 -0.519 -9.138 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -5.378 -3.506 -9.698 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.597 -2.302 -10.065 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -4.223 -0.719 -12.553 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -4.929 -0.202 -11.018 1.00 0.00 H new ATOM 391 N GLY A 430 -5.354 -3.072 -7.033 1.00 0.00 N ATOM 392 CA GLY A 430 -5.935 -3.479 -5.767 1.00 0.00 C ATOM 393 C GLY A 430 -5.820 -2.404 -4.704 1.00 0.00 C ATOM 394 O GLY A 430 -6.767 -2.154 -3.958 1.00 0.00 O ATOM 0 H GLY A 430 -4.743 -3.764 -7.467 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -6.986 -3.727 -5.916 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.440 -4.385 -5.418 1.00 0.00 H new ATOM 398 N HIS A 431 -4.655 -1.767 -4.632 1.00 0.00 N ATOM 399 CA HIS A 431 -4.419 -0.714 -3.651 1.00 0.00 C ATOM 400 C HIS A 431 -5.349 0.472 -3.892 1.00 0.00 C ATOM 401 O HIS A 431 -5.915 1.030 -2.952 1.00 0.00 O ATOM 402 CB HIS A 431 -2.962 -0.253 -3.706 1.00 0.00 C ATOM 403 CG HIS A 431 -2.767 1.169 -3.280 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.772 1.566 -1.959 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.558 2.291 -4.007 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.577 2.870 -1.893 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.443 3.335 -3.122 1.00 0.00 N ATOM 0 H HIS A 431 -3.860 -1.962 -5.241 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.626 -1.121 -2.661 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.360 -0.900 -3.068 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.590 -0.373 -4.723 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.494 2.354 -5.083 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.534 3.457 -0.988 1.00 0.00 H new ATOM 0 HE2 HIS A 431 -2.281 4.310 -3.373 1.00 0.00 H new ATOM 415 N ILE A 432 -5.501 0.850 -5.157 1.00 0.00 N ATOM 416 CA ILE A 432 -6.362 1.969 -5.520 1.00 0.00 C ATOM 417 C ILE A 432 -7.834 1.601 -5.368 1.00 0.00 C ATOM 418 O ILE A 432 -8.704 2.473 -5.339 1.00 0.00 O ATOM 419 CB ILE A 432 -6.106 2.429 -6.968 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.604 2.570 -7.224 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.821 3.744 -7.240 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.273 3.115 -8.595 1.00 0.00 C ATOM 0 H ILE A 432 -5.040 0.398 -5.947 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.122 2.786 -4.840 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.502 1.675 -7.648 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.175 3.227 -6.468 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.130 1.595 -7.105 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.631 4.056 -8.267 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.893 3.612 -7.094 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.452 4.507 -6.555 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.191 3.188 -8.706 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.672 2.447 -9.358 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.717 4.104 -8.710 1.00 0.00 H new ATOM 434 N LYS A 433 -8.107 0.305 -5.270 1.00 0.00 N ATOM 435 CA LYS A 433 -9.474 -0.180 -5.117 1.00 0.00 C ATOM 436 C LYS A 433 -9.732 -0.637 -3.685 1.00 0.00 C ATOM 437 O LYS A 433 -10.865 -0.949 -3.319 1.00 0.00 O ATOM 438 CB LYS A 433 -9.739 -1.333 -6.087 1.00 0.00 C ATOM 439 CG LYS A 433 -10.936 -2.187 -5.705 1.00 0.00 C ATOM 440 CD LYS A 433 -11.169 -3.303 -6.710 1.00 0.00 C ATOM 441 CE LYS A 433 -10.414 -4.566 -6.325 1.00 0.00 C ATOM 442 NZ LYS A 433 -11.161 -5.375 -5.322 1.00 0.00 N ATOM 0 H LYS A 433 -7.400 -0.429 -5.294 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.152 0.642 -5.345 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -9.897 -0.927 -7.086 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -8.853 -1.966 -6.137 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -10.778 -2.615 -4.715 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -11.826 -1.561 -5.643 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -12.235 -3.520 -6.773 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -10.851 -2.975 -7.700 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -10.235 -5.168 -7.216 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -9.438 -4.297 -5.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -10.613 -6.227 -5.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -11.310 -4.810 -4.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -12.082 -5.654 -5.717 1.00 0.00 H new ATOM 456 N GLN A 434 -8.675 -0.673 -2.880 1.00 0.00 N ATOM 457 CA GLN A 434 -8.789 -1.092 -1.488 1.00 0.00 C ATOM 458 C GLN A 434 -8.482 0.067 -0.545 1.00 0.00 C ATOM 459 O GLN A 434 -8.908 0.070 0.610 1.00 0.00 O ATOM 460 CB GLN A 434 -7.843 -2.260 -1.205 1.00 0.00 C ATOM 461 CG GLN A 434 -7.851 -2.711 0.246 1.00 0.00 C ATOM 462 CD GLN A 434 -9.190 -3.278 0.674 1.00 0.00 C ATOM 463 OE1 GLN A 434 -10.019 -3.642 -0.161 1.00 0.00 O ATOM 464 NE2 GLN A 434 -9.409 -3.357 1.981 1.00 0.00 N ATOM 0 H GLN A 434 -7.730 -0.417 -3.168 1.00 0.00 H new ATOM 0 HA GLN A 434 -9.815 -1.416 -1.315 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -8.119 -3.102 -1.840 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -6.829 -1.971 -1.481 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -7.078 -3.465 0.392 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.597 -1.866 0.886 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -8.694 -3.044 2.638 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -10.292 -3.731 2.328 1.00 0.00 H new ATOM 473 N VAL A 435 -7.738 1.049 -1.044 1.00 0.00 N ATOM 474 CA VAL A 435 -7.374 2.213 -0.246 1.00 0.00 C ATOM 475 C VAL A 435 -7.969 3.489 -0.831 1.00 0.00 C ATOM 476 O VAL A 435 -8.384 4.387 -0.098 1.00 0.00 O ATOM 477 CB VAL A 435 -5.845 2.371 -0.149 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.483 3.477 0.831 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.198 1.056 0.257 1.00 0.00 C ATOM 0 H VAL A 435 -7.376 1.061 -1.997 1.00 0.00 H new ATOM 0 HA VAL A 435 -7.780 2.051 0.753 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.464 2.649 -1.131 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.399 3.574 0.886 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -5.915 4.419 0.492 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -5.876 3.232 1.818 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -4.118 1.186 0.321 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.584 0.745 1.228 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.428 0.293 -0.486 1.00 0.00 H new ATOM 489 N HIS A 436 -8.009 3.562 -2.158 1.00 0.00 N ATOM 490 CA HIS A 436 -8.556 4.728 -2.843 1.00 0.00 C ATOM 491 C HIS A 436 -9.992 4.472 -3.289 1.00 0.00 C ATOM 492 O HIS A 436 -10.547 5.221 -4.095 1.00 0.00 O ATOM 493 CB HIS A 436 -7.691 5.088 -4.051 1.00 0.00 C ATOM 494 CG HIS A 436 -6.345 5.634 -3.683 1.00 0.00 C ATOM 495 ND1 HIS A 436 -6.178 6.750 -2.891 1.00 0.00 N ATOM 496 CD2 HIS A 436 -5.100 5.210 -4.002 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.887 6.990 -2.740 1.00 0.00 C ATOM 498 NE2 HIS A 436 -4.212 6.070 -3.404 1.00 0.00 N ATOM 0 H HIS A 436 -7.669 2.828 -2.780 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.555 5.564 -2.143 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.557 4.200 -4.669 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.218 5.823 -4.659 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.851 4.355 -4.613 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.457 7.801 -2.170 1.00 0.00 H new ATOM 0 HE2 HIS A 436 -3.196 6.008 -3.463 1.00 0.00 H new