USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=9 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 178:sc= -1.57 USER MOD Set 1.2: A 418 CYS SG : rot -102:sc= 0.64 USER MOD Set 1.3: A 431 HIS : no HE2:sc= 0.288 K(o=-3.2,f=-7.7) USER MOD Set 1.4: A 436 HIS : no HE2:sc= -2.53! C(o=-3.2!,f=-9!) USER MOD Single : A 413 TYR OH : rot 180:sc= 0 USER MOD Single : A 416 GLN : amide:sc= 0.692 K(o=0.69,f=-0.012) USER MOD Single : A 417 SER OG : rot 180:sc= 0 USER MOD Single : A 420 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0343) USER MOD Single : A 423 SER OG : rot 180:sc= 0 USER MOD Single : A 427 HIS : no HD1:sc= -2.24! C(o=-2.2!,f=-3.4!) USER MOD Single : A 429 ASN :FLIP amide:sc=-0.000387 F(o=-1.4,f=-0.00039) USER MOD Single : A 433 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 434 GLN : amide:sc= -0.0378 X(o=-0.038,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 7.989 1.153 -11.425 1.00 0.00 N ATOM 123 CA PRO A 412 7.496 2.165 -12.363 1.00 0.00 C ATOM 124 C PRO A 412 6.044 2.548 -12.094 1.00 0.00 C ATOM 125 O PRO A 412 5.699 3.729 -12.061 1.00 0.00 O ATOM 126 CB PRO A 412 7.624 1.478 -13.725 1.00 0.00 C ATOM 127 CG PRO A 412 7.560 0.021 -13.422 1.00 0.00 C ATOM 128 CD PRO A 412 8.205 -0.150 -12.075 1.00 0.00 C ATOM 0 HA PRO A 412 8.054 3.098 -12.286 1.00 0.00 H new ATOM 0 HB2 PRO A 412 6.820 1.778 -14.397 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.562 1.740 -14.214 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.528 -0.330 -13.408 1.00 0.00 H new ATOM 0 HG3 PRO A 412 8.084 -0.559 -14.182 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.746 -0.962 -11.510 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.266 -0.383 -12.164 1.00 0.00 H new ATOM 136 N TYR A 413 5.198 1.541 -11.902 1.00 0.00 N ATOM 137 CA TYR A 413 3.783 1.773 -11.637 1.00 0.00 C ATOM 138 C TYR A 413 3.592 2.546 -10.336 1.00 0.00 C ATOM 139 O TYR A 413 3.558 1.961 -9.253 1.00 0.00 O ATOM 140 CB TYR A 413 3.032 0.442 -11.568 1.00 0.00 C ATOM 141 CG TYR A 413 3.047 -0.330 -12.868 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.742 0.145 -13.973 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.367 -1.536 -12.990 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.758 -0.557 -15.162 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.378 -2.245 -14.175 1.00 0.00 C ATOM 146 CZ TYR A 413 3.075 -1.752 -15.259 1.00 0.00 C ATOM 147 OH TYR A 413 3.089 -2.455 -16.442 1.00 0.00 O ATOM 0 H TYR A 413 5.468 0.558 -11.925 1.00 0.00 H new ATOM 0 HA TYR A 413 3.379 2.369 -12.455 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.473 -0.174 -10.784 1.00 0.00 H new ATOM 0 HB3 TYR A 413 1.998 0.632 -11.280 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.279 1.079 -13.901 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.821 -1.925 -12.144 1.00 0.00 H new ATOM 0 HE1 TYR A 413 4.302 -0.173 -16.012 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.844 -3.180 -14.253 1.00 0.00 H new ATOM 0 HH TYR A 413 2.561 -3.274 -16.342 1.00 0.00 H new ATOM 157 N ILE A 414 3.465 3.864 -10.452 1.00 0.00 N ATOM 158 CA ILE A 414 3.275 4.718 -9.286 1.00 0.00 C ATOM 159 C ILE A 414 1.835 5.211 -9.196 1.00 0.00 C ATOM 160 O ILE A 414 1.315 5.818 -10.132 1.00 0.00 O ATOM 161 CB ILE A 414 4.221 5.932 -9.318 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.680 5.471 -9.302 1.00 0.00 C ATOM 163 CG2 ILE A 414 3.939 6.855 -8.141 1.00 0.00 C ATOM 164 CD1 ILE A 414 5.960 4.390 -8.282 1.00 0.00 C ATOM 0 H ILE A 414 3.490 4.363 -11.341 1.00 0.00 H new ATOM 0 HA ILE A 414 3.505 4.112 -8.409 1.00 0.00 H new ATOM 0 HB ILE A 414 4.045 6.486 -10.240 1.00 0.00 H new ATOM 0 HG12 ILE A 414 5.947 5.103 -10.293 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.321 6.328 -9.097 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.616 7.709 -8.178 1.00 0.00 H new ATOM 0 HG22 ILE A 414 2.909 7.207 -8.193 1.00 0.00 H new ATOM 0 HG23 ILE A 414 4.090 6.312 -7.208 1.00 0.00 H new ATOM 0 HD11 ILE A 414 7.013 4.112 -8.326 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.724 4.761 -7.285 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.345 3.517 -8.499 1.00 0.00 H new ATOM 176 N CYS A 415 1.196 4.949 -8.061 1.00 0.00 N ATOM 177 CA CYS A 415 -0.184 5.367 -7.845 1.00 0.00 C ATOM 178 C CYS A 415 -0.359 6.850 -8.160 1.00 0.00 C ATOM 179 O CYS A 415 0.388 7.691 -7.663 1.00 0.00 O ATOM 180 CB CYS A 415 -0.604 5.088 -6.401 1.00 0.00 C ATOM 181 SG CYS A 415 -2.398 5.209 -6.111 1.00 0.00 S ATOM 0 H CYS A 415 1.612 4.449 -7.276 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.820 4.793 -8.518 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.269 4.089 -6.123 1.00 0.00 H new ATOM 0 HB3 CYS A 415 -0.092 5.790 -5.743 1.00 0.00 H new ATOM 0 HG CYS A 415 -2.658 4.918 -4.871 1.00 0.00 H new ATOM 186 N GLN A 416 -1.350 7.160 -8.989 1.00 0.00 N ATOM 187 CA GLN A 416 -1.622 8.541 -9.371 1.00 0.00 C ATOM 188 C GLN A 416 -2.601 9.191 -8.399 1.00 0.00 C ATOM 189 O GLN A 416 -3.229 10.201 -8.718 1.00 0.00 O ATOM 190 CB GLN A 416 -2.182 8.598 -10.793 1.00 0.00 C ATOM 191 CG GLN A 416 -1.300 7.911 -11.823 1.00 0.00 C ATOM 192 CD GLN A 416 -0.028 8.684 -12.111 1.00 0.00 C ATOM 193 OE1 GLN A 416 -0.073 9.852 -12.498 1.00 0.00 O ATOM 194 NE2 GLN A 416 1.115 8.035 -11.923 1.00 0.00 N ATOM 0 H GLN A 416 -1.978 6.474 -9.409 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.683 9.093 -9.336 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -3.168 8.134 -10.805 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -2.316 9.641 -11.080 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -1.042 6.914 -11.467 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -1.861 7.784 -12.749 1.00 0.00 H new ATOM 0 HE21 GLN A 416 1.105 7.067 -11.601 1.00 0.00 H new ATOM 0 HE22 GLN A 416 2.003 8.504 -12.100 1.00 0.00 H new ATOM 203 N SER A 417 -2.728 8.605 -7.213 1.00 0.00 N ATOM 204 CA SER A 417 -3.634 9.125 -6.196 1.00 0.00 C ATOM 205 C SER A 417 -2.860 9.599 -4.970 1.00 0.00 C ATOM 206 O SER A 417 -3.116 10.681 -4.439 1.00 0.00 O ATOM 207 CB SER A 417 -4.648 8.053 -5.790 1.00 0.00 C ATOM 208 OG SER A 417 -5.806 8.113 -6.604 1.00 0.00 O ATOM 0 H SER A 417 -2.215 7.769 -6.933 1.00 0.00 H new ATOM 0 HA SER A 417 -4.166 9.977 -6.620 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.192 7.066 -5.873 1.00 0.00 H new ATOM 0 HB3 SER A 417 -4.927 8.189 -4.745 1.00 0.00 H new ATOM 0 HG SER A 417 -6.438 7.417 -6.326 1.00 0.00 H new ATOM 214 N CYS A 418 -1.912 8.782 -4.524 1.00 0.00 N ATOM 215 CA CYS A 418 -1.099 9.116 -3.360 1.00 0.00 C ATOM 216 C CYS A 418 0.373 9.241 -3.742 1.00 0.00 C ATOM 217 O CYS A 418 1.033 10.221 -3.400 1.00 0.00 O ATOM 218 CB CYS A 418 -1.267 8.052 -2.273 1.00 0.00 C ATOM 219 SG CYS A 418 -0.975 6.348 -2.849 1.00 0.00 S ATOM 0 H CYS A 418 -1.687 7.883 -4.951 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.439 10.077 -2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.579 8.271 -1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.276 8.119 -1.867 1.00 0.00 H new ATOM 0 HG CYS A 418 -2.115 5.750 -3.032 1.00 0.00 H new ATOM 224 N GLY A 419 0.881 8.240 -4.455 1.00 0.00 N ATOM 225 CA GLY A 419 2.271 8.257 -4.872 1.00 0.00 C ATOM 226 C GLY A 419 2.949 6.914 -4.686 1.00 0.00 C ATOM 227 O GLY A 419 4.124 6.752 -5.014 1.00 0.00 O ATOM 0 H GLY A 419 0.355 7.418 -4.751 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.329 8.547 -5.921 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.809 9.014 -4.302 1.00 0.00 H new ATOM 231 N LYS A 420 2.207 5.947 -4.155 1.00 0.00 N ATOM 232 CA LYS A 420 2.743 4.611 -3.924 1.00 0.00 C ATOM 233 C LYS A 420 3.337 4.034 -5.205 1.00 0.00 C ATOM 234 O LYS A 420 3.238 4.637 -6.273 1.00 0.00 O ATOM 235 CB LYS A 420 1.646 3.684 -3.396 1.00 0.00 C ATOM 236 CG LYS A 420 1.537 3.672 -1.881 1.00 0.00 C ATOM 237 CD LYS A 420 1.003 2.344 -1.370 1.00 0.00 C ATOM 238 CE LYS A 420 0.800 2.367 0.137 1.00 0.00 C ATOM 239 NZ LYS A 420 2.094 2.456 0.869 1.00 0.00 N ATOM 0 H LYS A 420 1.233 6.064 -3.877 1.00 0.00 H new ATOM 0 HA LYS A 420 3.535 4.688 -3.179 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.689 3.990 -3.818 1.00 0.00 H new ATOM 0 HB3 LYS A 420 1.839 2.670 -3.746 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.517 3.864 -1.443 1.00 0.00 H new ATOM 0 HG3 LYS A 420 0.880 4.479 -1.556 1.00 0.00 H new ATOM 0 HD2 LYS A 420 0.057 2.118 -1.862 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.698 1.546 -1.632 1.00 0.00 H new ATOM 0 HE2 LYS A 420 0.171 3.216 0.406 1.00 0.00 H new ATOM 0 HE3 LYS A 420 0.269 1.467 0.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 1.920 2.384 1.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 2.717 1.680 0.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 2.550 3.367 0.659 1.00 0.00 H new ATOM 253 N GLY A 421 3.954 2.862 -5.091 1.00 0.00 N ATOM 254 CA GLY A 421 4.553 2.223 -6.248 1.00 0.00 C ATOM 255 C GLY A 421 4.402 0.715 -6.221 1.00 0.00 C ATOM 256 O GLY A 421 4.420 0.101 -5.154 1.00 0.00 O ATOM 0 H GLY A 421 4.050 2.344 -4.218 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.092 2.615 -7.155 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.612 2.478 -6.293 1.00 0.00 H new ATOM 260 N PHE A 422 4.250 0.116 -7.397 1.00 0.00 N ATOM 261 CA PHE A 422 4.092 -1.330 -7.505 1.00 0.00 C ATOM 262 C PHE A 422 4.845 -1.871 -8.717 1.00 0.00 C ATOM 263 O PHE A 422 5.214 -1.118 -9.618 1.00 0.00 O ATOM 264 CB PHE A 422 2.610 -1.696 -7.605 1.00 0.00 C ATOM 265 CG PHE A 422 1.801 -1.251 -6.421 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.512 0.090 -6.226 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.328 -2.174 -5.502 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.769 0.502 -5.137 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.583 -1.768 -4.411 1.00 0.00 C ATOM 270 CZ PHE A 422 0.302 -0.428 -4.228 1.00 0.00 C ATOM 0 H PHE A 422 4.233 0.610 -8.289 1.00 0.00 H new ATOM 0 HA PHE A 422 4.511 -1.784 -6.607 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.194 -1.249 -8.508 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.517 -2.777 -7.713 1.00 0.00 H new ATOM 0 HD1 PHE A 422 1.872 0.822 -6.934 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.544 -3.223 -5.640 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.553 1.551 -4.996 1.00 0.00 H new ATOM 0 HE2 PHE A 422 0.221 -2.498 -3.702 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.281 -0.108 -3.377 1.00 0.00 H new ATOM 280 N SER A 423 5.069 -3.181 -8.730 1.00 0.00 N ATOM 281 CA SER A 423 5.782 -3.823 -9.828 1.00 0.00 C ATOM 282 C SER A 423 4.803 -4.431 -10.828 1.00 0.00 C ATOM 283 O SER A 423 5.109 -4.556 -12.014 1.00 0.00 O ATOM 284 CB SER A 423 6.719 -4.907 -9.291 1.00 0.00 C ATOM 285 OG SER A 423 7.860 -5.051 -10.120 1.00 0.00 O ATOM 0 H SER A 423 4.767 -3.818 -7.993 1.00 0.00 H new ATOM 0 HA SER A 423 6.373 -3.063 -10.339 1.00 0.00 H new ATOM 0 HB2 SER A 423 7.031 -4.653 -8.278 1.00 0.00 H new ATOM 0 HB3 SER A 423 6.186 -5.856 -9.232 1.00 0.00 H new ATOM 0 HG SER A 423 8.444 -5.748 -9.755 1.00 0.00 H new ATOM 291 N ARG A 424 3.626 -4.808 -10.340 1.00 0.00 N ATOM 292 CA ARG A 424 2.602 -5.405 -11.190 1.00 0.00 C ATOM 293 C ARG A 424 1.427 -4.450 -11.377 1.00 0.00 C ATOM 294 O ARG A 424 1.101 -3.648 -10.502 1.00 0.00 O ATOM 295 CB ARG A 424 2.112 -6.722 -10.586 1.00 0.00 C ATOM 296 CG ARG A 424 3.232 -7.608 -10.066 1.00 0.00 C ATOM 297 CD ARG A 424 2.874 -9.082 -10.179 1.00 0.00 C ATOM 298 NE ARG A 424 3.290 -9.650 -11.458 1.00 0.00 N ATOM 299 CZ ARG A 424 2.767 -10.755 -11.976 1.00 0.00 C ATOM 300 NH1 ARG A 424 1.812 -11.408 -11.328 1.00 0.00 N ATOM 301 NH2 ARG A 424 3.199 -11.210 -13.146 1.00 0.00 N ATOM 0 H ARG A 424 3.357 -4.711 -9.361 1.00 0.00 H new ATOM 0 HA ARG A 424 3.045 -5.604 -12.166 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.424 -6.504 -9.769 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.547 -7.270 -11.340 1.00 0.00 H new ATOM 0 HG2 ARG A 424 4.145 -7.410 -10.628 1.00 0.00 H new ATOM 0 HG3 ARG A 424 3.439 -7.361 -9.025 1.00 0.00 H new ATOM 0 HD2 ARG A 424 3.347 -9.633 -9.367 1.00 0.00 H new ATOM 0 HD3 ARG A 424 1.797 -9.203 -10.062 1.00 0.00 H new ATOM 0 HE ARG A 424 4.023 -9.172 -11.982 1.00 0.00 H new ATOM 0 HH11 ARG A 424 1.477 -11.062 -10.429 1.00 0.00 H new ATOM 0 HH12 ARG A 424 1.412 -12.257 -11.729 1.00 0.00 H new ATOM 0 HH21 ARG A 424 3.933 -10.711 -13.648 1.00 0.00 H new ATOM 0 HH22 ARG A 424 2.797 -12.059 -13.543 1.00 0.00 H new ATOM 315 N PRO A 425 0.775 -4.536 -12.546 1.00 0.00 N ATOM 316 CA PRO A 425 -0.374 -3.687 -12.876 1.00 0.00 C ATOM 317 C PRO A 425 -1.608 -4.035 -12.050 1.00 0.00 C ATOM 318 O PRO A 425 -2.409 -3.162 -11.716 1.00 0.00 O ATOM 319 CB PRO A 425 -0.621 -3.984 -14.357 1.00 0.00 C ATOM 320 CG PRO A 425 -0.066 -5.351 -14.567 1.00 0.00 C ATOM 321 CD PRO A 425 1.108 -5.469 -13.636 1.00 0.00 C ATOM 0 HA PRO A 425 -0.178 -2.636 -12.665 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -1.684 -3.947 -14.596 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.125 -3.253 -14.995 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -0.814 -6.113 -14.350 1.00 0.00 H new ATOM 0 HG3 PRO A 425 0.242 -5.492 -15.603 1.00 0.00 H new ATOM 0 HD2 PRO A 425 1.229 -6.488 -13.269 1.00 0.00 H new ATOM 0 HD3 PRO A 425 2.041 -5.195 -14.129 1.00 0.00 H new ATOM 329 N ASP A 426 -1.754 -5.314 -11.724 1.00 0.00 N ATOM 330 CA ASP A 426 -2.890 -5.777 -10.936 1.00 0.00 C ATOM 331 C ASP A 426 -2.709 -5.424 -9.463 1.00 0.00 C ATOM 332 O ASP A 426 -3.666 -5.059 -8.779 1.00 0.00 O ATOM 333 CB ASP A 426 -3.066 -7.288 -11.093 1.00 0.00 C ATOM 334 CG ASP A 426 -3.835 -7.654 -12.347 1.00 0.00 C ATOM 335 OD1 ASP A 426 -3.626 -6.993 -13.386 1.00 0.00 O ATOM 336 OD2 ASP A 426 -4.645 -8.603 -12.290 1.00 0.00 O ATOM 0 H ASP A 426 -1.100 -6.049 -11.993 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.785 -5.275 -11.305 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -2.086 -7.764 -11.119 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -3.589 -7.682 -10.222 1.00 0.00 H new ATOM 341 N HIS A 427 -1.476 -5.536 -8.980 1.00 0.00 N ATOM 342 CA HIS A 427 -1.169 -5.230 -7.587 1.00 0.00 C ATOM 343 C HIS A 427 -1.552 -3.792 -7.251 1.00 0.00 C ATOM 344 O HIS A 427 -2.270 -3.540 -6.282 1.00 0.00 O ATOM 345 CB HIS A 427 0.318 -5.452 -7.310 1.00 0.00 C ATOM 346 CG HIS A 427 0.695 -6.897 -7.187 1.00 0.00 C ATOM 347 ND1 HIS A 427 2.001 -7.339 -7.220 1.00 0.00 N ATOM 348 CD2 HIS A 427 -0.071 -8.001 -7.031 1.00 0.00 C ATOM 349 CE1 HIS A 427 2.021 -8.653 -7.090 1.00 0.00 C ATOM 350 NE2 HIS A 427 0.777 -9.080 -6.973 1.00 0.00 N ATOM 0 H HIS A 427 -0.673 -5.836 -9.532 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.752 -5.900 -6.956 1.00 0.00 H new ATOM 0 HB2 HIS A 427 0.900 -5.000 -8.113 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.589 -4.935 -6.390 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -1.149 -8.029 -6.964 1.00 0.00 H new ATOM 0 HE1 HIS A 427 2.905 -9.273 -7.081 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.492 -10.053 -6.858 1.00 0.00 H new ATOM 358 N LEU A 428 -1.068 -2.852 -8.055 1.00 0.00 N ATOM 359 CA LEU A 428 -1.359 -1.438 -7.843 1.00 0.00 C ATOM 360 C LEU A 428 -2.863 -1.184 -7.857 1.00 0.00 C ATOM 361 O LEU A 428 -3.393 -0.492 -6.988 1.00 0.00 O ATOM 362 CB LEU A 428 -0.676 -0.590 -8.917 1.00 0.00 C ATOM 363 CG LEU A 428 -1.305 0.776 -9.193 1.00 0.00 C ATOM 364 CD1 LEU A 428 -1.191 1.674 -7.970 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.650 1.431 -10.400 1.00 0.00 C ATOM 0 H LEU A 428 -0.472 -3.043 -8.860 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.971 -1.155 -6.865 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.363 -0.437 -8.625 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.665 -1.158 -9.848 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.362 0.629 -9.413 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.644 2.642 -8.186 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.707 1.211 -7.129 1.00 0.00 H new ATOM 0 HD13 LEU A 428 -0.140 1.814 -7.718 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -1.110 2.402 -10.581 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.415 1.564 -10.209 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.784 0.796 -11.276 1.00 0.00 H new ATOM 377 N ASN A 429 -3.544 -1.749 -8.848 1.00 0.00 N ATOM 378 CA ASN A 429 -4.988 -1.585 -8.974 1.00 0.00 C ATOM 379 C ASN A 429 -5.686 -1.881 -7.650 1.00 0.00 C ATOM 380 O ASN A 429 -6.467 -1.070 -7.154 1.00 0.00 O ATOM 381 CB ASN A 429 -5.533 -2.504 -10.068 1.00 0.00 C ATOM 382 CG ASN A 429 -5.350 -1.922 -11.457 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.384 -1.023 -11.599 1.00 0.00 O flip ATOM 384 ND2 ASN A 429 -6.070 -2.278 -12.390 1.00 0.00 N flip ATOM 0 H ASN A 429 -3.120 -2.324 -9.576 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.189 -0.549 -9.247 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -5.029 -3.469 -10.012 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.593 -2.687 -9.890 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -6.801 -2.973 -12.234 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -5.936 -1.878 -13.319 1.00 0.00 H new ATOM 391 N GLY A 430 -5.400 -3.049 -7.084 1.00 0.00 N ATOM 392 CA GLY A 430 -6.008 -3.432 -5.823 1.00 0.00 C ATOM 393 C GLY A 430 -5.905 -2.342 -4.775 1.00 0.00 C ATOM 394 O GLY A 430 -6.848 -2.106 -4.019 1.00 0.00 O ATOM 0 H GLY A 430 -4.758 -3.737 -7.476 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -7.058 -3.675 -5.988 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.526 -4.336 -5.451 1.00 0.00 H new ATOM 398 N HIS A 431 -4.756 -1.675 -4.728 1.00 0.00 N ATOM 399 CA HIS A 431 -4.533 -0.604 -3.764 1.00 0.00 C ATOM 400 C HIS A 431 -5.449 0.583 -4.048 1.00 0.00 C ATOM 401 O HIS A 431 -6.026 1.167 -3.130 1.00 0.00 O ATOM 402 CB HIS A 431 -3.072 -0.154 -3.798 1.00 0.00 C ATOM 403 CG HIS A 431 -2.873 1.268 -3.373 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.739 1.648 -2.055 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.784 2.406 -4.102 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.577 2.958 -1.990 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.600 3.441 -3.219 1.00 0.00 N ATOM 0 H HIS A 431 -3.965 -1.857 -5.346 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.764 -0.990 -2.771 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.485 -0.804 -3.149 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.685 -0.280 -4.809 1.00 0.00 H new ATOM 0 HD1 HIS A 431 -2.761 1.016 -1.254 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.846 2.485 -5.177 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.448 3.535 -1.086 1.00 0.00 H new ATOM 415 N ILE A 432 -5.578 0.933 -5.323 1.00 0.00 N ATOM 416 CA ILE A 432 -6.424 2.049 -5.727 1.00 0.00 C ATOM 417 C ILE A 432 -7.901 1.693 -5.601 1.00 0.00 C ATOM 418 O ILE A 432 -8.760 2.572 -5.535 1.00 0.00 O ATOM 419 CB ILE A 432 -6.133 2.481 -7.176 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.624 2.548 -7.419 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.782 3.825 -7.469 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.255 2.993 -8.816 1.00 0.00 C ATOM 0 H ILE A 432 -5.107 0.460 -6.094 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.194 2.877 -5.057 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.558 1.739 -7.852 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.179 3.234 -6.699 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.191 1.565 -7.233 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.567 4.116 -8.497 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.860 3.746 -7.332 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.384 4.577 -6.788 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.170 3.017 -8.915 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.671 2.294 -9.542 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.658 3.989 -8.999 1.00 0.00 H new ATOM 434 N LYS A 433 -8.190 0.396 -5.566 1.00 0.00 N ATOM 435 CA LYS A 433 -9.563 -0.079 -5.444 1.00 0.00 C ATOM 436 C LYS A 433 -9.817 -0.660 -4.057 1.00 0.00 C ATOM 437 O LYS A 433 -10.916 -1.131 -3.764 1.00 0.00 O ATOM 438 CB LYS A 433 -9.856 -1.135 -6.513 1.00 0.00 C ATOM 439 CG LYS A 433 -11.137 -1.912 -6.265 1.00 0.00 C ATOM 440 CD LYS A 433 -11.534 -2.735 -7.479 1.00 0.00 C ATOM 441 CE LYS A 433 -12.373 -1.923 -8.453 1.00 0.00 C ATOM 442 NZ LYS A 433 -12.862 -2.752 -9.589 1.00 0.00 N ATOM 0 H LYS A 433 -7.491 -0.345 -5.620 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.229 0.771 -5.590 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -9.919 -0.647 -7.486 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -9.021 -1.834 -6.560 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -11.004 -2.570 -5.406 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -11.941 -1.220 -6.015 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -10.638 -3.097 -7.983 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -12.095 -3.612 -7.157 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -13.224 -1.491 -7.926 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -11.781 -1.093 -8.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -13.430 -2.162 -10.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -12.050 -3.144 -10.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -13.448 -3.530 -9.224 1.00 0.00 H new ATOM 456 N GLN A 434 -8.795 -0.621 -3.208 1.00 0.00 N ATOM 457 CA GLN A 434 -8.910 -1.143 -1.851 1.00 0.00 C ATOM 458 C GLN A 434 -8.647 -0.049 -0.823 1.00 0.00 C ATOM 459 O GLN A 434 -9.135 -0.112 0.306 1.00 0.00 O ATOM 460 CB GLN A 434 -7.931 -2.301 -1.644 1.00 0.00 C ATOM 461 CG GLN A 434 -7.980 -2.895 -0.246 1.00 0.00 C ATOM 462 CD GLN A 434 -9.309 -3.556 0.061 1.00 0.00 C ATOM 463 OE1 GLN A 434 -9.861 -4.282 -0.767 1.00 0.00 O ATOM 464 NE2 GLN A 434 -9.832 -3.309 1.256 1.00 0.00 N ATOM 0 H GLN A 434 -7.879 -0.234 -3.435 1.00 0.00 H new ATOM 0 HA GLN A 434 -9.928 -1.508 -1.713 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -8.148 -3.084 -2.370 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -6.919 -1.951 -1.846 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -7.181 -3.628 -0.139 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.792 -2.109 0.485 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -9.341 -2.701 1.912 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -10.725 -3.727 1.518 1.00 0.00 H new ATOM 473 N VAL A 435 -7.871 0.955 -1.219 1.00 0.00 N ATOM 474 CA VAL A 435 -7.543 2.065 -0.332 1.00 0.00 C ATOM 475 C VAL A 435 -8.142 3.371 -0.841 1.00 0.00 C ATOM 476 O VAL A 435 -8.660 4.174 -0.064 1.00 0.00 O ATOM 477 CB VAL A 435 -6.020 2.234 -0.184 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.698 3.277 0.876 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.366 0.902 0.150 1.00 0.00 C ATOM 0 H VAL A 435 -7.457 1.022 -2.149 1.00 0.00 H new ATOM 0 HA VAL A 435 -7.971 1.829 0.642 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.617 2.582 -1.135 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.617 3.382 0.966 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -6.133 4.234 0.589 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -6.113 2.963 1.834 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -4.290 1.040 0.251 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.772 0.522 1.087 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.567 0.188 -0.649 1.00 0.00 H new ATOM 489 N HIS A 436 -8.068 3.578 -2.152 1.00 0.00 N ATOM 490 CA HIS A 436 -8.604 4.788 -2.766 1.00 0.00 C ATOM 491 C HIS A 436 -10.063 4.593 -3.167 1.00 0.00 C ATOM 492 O HIS A 436 -10.800 5.560 -3.360 1.00 0.00 O ATOM 493 CB HIS A 436 -7.774 5.174 -3.991 1.00 0.00 C ATOM 494 CG HIS A 436 -6.407 5.682 -3.652 1.00 0.00 C ATOM 495 ND1 HIS A 436 -6.189 6.771 -2.834 1.00 0.00 N ATOM 496 CD2 HIS A 436 -5.182 5.242 -4.023 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.890 6.980 -2.719 1.00 0.00 C ATOM 498 NE2 HIS A 436 -4.256 6.065 -3.430 1.00 0.00 N ATOM 0 H HIS A 436 -7.643 2.924 -2.809 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.551 5.592 -2.032 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.679 4.306 -4.643 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.308 5.939 -4.555 1.00 0.00 H new ATOM 0 HD1 HIS A 436 -6.917 7.328 -2.387 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.972 4.400 -4.666 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.425 7.766 -2.142 1.00 0.00 H new