USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 211 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 353 CYS SG : rot 139:sc= -0.191 USER MOD Set 1.2: A 358 CYS SG : rot -141:sc= -0.152 USER MOD Set 1.3: A 371 HIS : no HE2:sc= -0.555 K(o=-0.78,f=-2.7) USER MOD Set 1.4: A 375 HIS : no HD1:sc= 0.12 K(o=-0.78,f=-2.2) USER MOD Single : A 349 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 354 THR OG1 : rot 180:sc= 0 USER MOD Single : A 363 SER OG : rot 180:sc= 0 USER MOD Single : A 365 SER OG : rot 180:sc= -0.263 USER MOD Single : A 369 SER OG : rot 180:sc= 0 USER MOD Single : A 374 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 349 10.351 2.576 1.748 1.00 0.00 N ATOM 103 CA LYS A 349 9.168 1.929 1.194 1.00 0.00 C ATOM 104 C LYS A 349 8.567 2.765 0.068 1.00 0.00 C ATOM 105 O LYS A 349 7.756 3.663 0.295 1.00 0.00 O ATOM 106 CB LYS A 349 8.124 1.704 2.290 1.00 0.00 C ATOM 107 CG LYS A 349 8.659 0.947 3.493 1.00 0.00 C ATOM 108 CD LYS A 349 7.712 1.042 4.678 1.00 0.00 C ATOM 109 CE LYS A 349 8.397 0.634 5.973 1.00 0.00 C ATOM 110 NZ LYS A 349 8.733 -0.817 5.989 1.00 0.00 N ATOM 0 HA LYS A 349 9.470 0.965 0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 349 7.742 2.670 2.620 1.00 0.00 H new ATOM 0 HB3 LYS A 349 7.282 1.154 1.870 1.00 0.00 H new ATOM 0 HG2 LYS A 349 8.808 -0.100 3.228 1.00 0.00 H new ATOM 0 HG3 LYS A 349 9.634 1.347 3.772 1.00 0.00 H new ATOM 0 HD2 LYS A 349 7.341 2.063 4.768 1.00 0.00 H new ATOM 0 HD3 LYS A 349 6.847 0.402 4.506 1.00 0.00 H new ATOM 0 HE2 LYS A 349 9.307 1.219 6.102 1.00 0.00 H new ATOM 0 HE3 LYS A 349 7.747 0.866 6.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 349 9.198 -1.056 6.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 349 7.862 -1.376 5.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 349 9.374 -1.034 5.199 1.00 0.00 H new ATOM 124 N PRO A 350 8.971 2.464 -1.175 1.00 0.00 N ATOM 125 CA PRO A 350 8.483 3.175 -2.360 1.00 0.00 C ATOM 126 C PRO A 350 7.018 2.870 -2.657 1.00 0.00 C ATOM 127 O PRO A 350 6.290 3.718 -3.173 1.00 0.00 O ATOM 128 CB PRO A 350 9.377 2.647 -3.484 1.00 0.00 C ATOM 129 CG PRO A 350 9.822 1.305 -3.015 1.00 0.00 C ATOM 130 CD PRO A 350 9.935 1.405 -1.519 1.00 0.00 C ATOM 0 HA PRO A 350 8.528 4.257 -2.233 1.00 0.00 H new ATOM 0 HB2 PRO A 350 8.831 2.577 -4.425 1.00 0.00 H new ATOM 0 HB3 PRO A 350 10.227 3.308 -3.658 1.00 0.00 H new ATOM 0 HG2 PRO A 350 9.106 0.534 -3.302 1.00 0.00 H new ATOM 0 HG3 PRO A 350 10.779 1.033 -3.461 1.00 0.00 H new ATOM 0 HD2 PRO A 350 9.686 0.462 -1.033 1.00 0.00 H new ATOM 0 HD3 PRO A 350 10.947 1.666 -1.209 1.00 0.00 H new ATOM 138 N PHE A 351 6.593 1.655 -2.326 1.00 0.00 N ATOM 139 CA PHE A 351 5.215 1.239 -2.558 1.00 0.00 C ATOM 140 C PHE A 351 4.268 1.917 -1.571 1.00 0.00 C ATOM 141 O PHE A 351 4.063 1.432 -0.459 1.00 0.00 O ATOM 142 CB PHE A 351 5.092 -0.282 -2.437 1.00 0.00 C ATOM 143 CG PHE A 351 5.943 -1.032 -3.421 1.00 0.00 C ATOM 144 CD1 PHE A 351 5.481 -1.288 -4.702 1.00 0.00 C ATOM 145 CD2 PHE A 351 7.204 -1.481 -3.065 1.00 0.00 C ATOM 146 CE1 PHE A 351 6.262 -1.978 -5.610 1.00 0.00 C ATOM 147 CE2 PHE A 351 7.989 -2.171 -3.969 1.00 0.00 C ATOM 148 CZ PHE A 351 7.517 -2.421 -5.243 1.00 0.00 C ATOM 0 H PHE A 351 7.183 0.942 -1.897 1.00 0.00 H new ATOM 0 HA PHE A 351 4.936 1.541 -3.568 1.00 0.00 H new ATOM 0 HB2 PHE A 351 5.369 -0.582 -1.426 1.00 0.00 H new ATOM 0 HB3 PHE A 351 4.049 -0.567 -2.579 1.00 0.00 H new ATOM 0 HD1 PHE A 351 4.500 -0.945 -4.994 1.00 0.00 H new ATOM 0 HD2 PHE A 351 7.578 -1.290 -2.070 1.00 0.00 H new ATOM 0 HE1 PHE A 351 5.891 -2.170 -6.606 1.00 0.00 H new ATOM 0 HE2 PHE A 351 8.971 -2.515 -3.680 1.00 0.00 H new ATOM 0 HZ PHE A 351 8.128 -2.962 -5.950 1.00 0.00 H new ATOM 158 N ALA A 352 3.695 3.041 -1.988 1.00 0.00 N ATOM 159 CA ALA A 352 2.770 3.786 -1.143 1.00 0.00 C ATOM 160 C ALA A 352 1.323 3.523 -1.548 1.00 0.00 C ATOM 161 O ALA A 352 1.026 3.312 -2.724 1.00 0.00 O ATOM 162 CB ALA A 352 3.076 5.274 -1.208 1.00 0.00 C ATOM 0 H ALA A 352 3.855 3.456 -2.906 1.00 0.00 H new ATOM 0 HA ALA A 352 2.900 3.445 -0.116 1.00 0.00 H new ATOM 0 HB1 ALA A 352 2.377 5.817 -0.572 1.00 0.00 H new ATOM 0 HB2 ALA A 352 4.094 5.451 -0.862 1.00 0.00 H new ATOM 0 HB3 ALA A 352 2.976 5.621 -2.236 1.00 0.00 H new ATOM 168 N CYS A 353 0.427 3.536 -0.567 1.00 0.00 N ATOM 169 CA CYS A 353 -0.989 3.298 -0.821 1.00 0.00 C ATOM 170 C CYS A 353 -1.588 4.424 -1.659 1.00 0.00 C ATOM 171 O CYS A 353 -1.208 5.588 -1.519 1.00 0.00 O ATOM 172 CB CYS A 353 -1.750 3.169 0.499 1.00 0.00 C ATOM 173 SG CYS A 353 -3.535 2.861 0.301 1.00 0.00 S ATOM 0 H CYS A 353 0.656 3.709 0.412 1.00 0.00 H new ATOM 0 HA CYS A 353 -1.081 2.366 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -1.314 2.356 1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -1.612 4.083 1.077 1.00 0.00 H new ATOM 0 HG CYS A 353 -3.923 1.981 1.176 1.00 0.00 H new ATOM 178 N THR A 354 -2.528 4.071 -2.530 1.00 0.00 N ATOM 179 CA THR A 354 -3.179 5.050 -3.391 1.00 0.00 C ATOM 180 C THR A 354 -4.431 5.617 -2.730 1.00 0.00 C ATOM 181 O THR A 354 -4.833 6.746 -3.007 1.00 0.00 O ATOM 182 CB THR A 354 -3.563 4.436 -4.750 1.00 0.00 C ATOM 183 OG1 THR A 354 -4.376 3.274 -4.551 1.00 0.00 O ATOM 184 CG2 THR A 354 -2.321 4.062 -5.545 1.00 0.00 C ATOM 0 H THR A 354 -2.856 3.113 -2.658 1.00 0.00 H new ATOM 0 HA THR A 354 -2.461 5.854 -3.554 1.00 0.00 H new ATOM 0 HB THR A 354 -4.126 5.180 -5.314 1.00 0.00 H new ATOM 0 HG1 THR A 354 -4.617 2.891 -5.420 1.00 0.00 H new ATOM 0 HG21 THR A 354 -2.617 3.630 -6.501 1.00 0.00 H new ATOM 0 HG22 THR A 354 -1.719 4.954 -5.720 1.00 0.00 H new ATOM 0 HG23 THR A 354 -1.736 3.334 -4.984 1.00 0.00 H new ATOM 192 N TRP A 355 -5.041 4.826 -1.855 1.00 0.00 N ATOM 193 CA TRP A 355 -6.248 5.249 -1.154 1.00 0.00 C ATOM 194 C TRP A 355 -6.077 6.648 -0.573 1.00 0.00 C ATOM 195 O TRP A 355 -5.022 7.003 -0.046 1.00 0.00 O ATOM 196 CB TRP A 355 -6.590 4.259 -0.040 1.00 0.00 C ATOM 197 CG TRP A 355 -7.914 4.528 0.609 1.00 0.00 C ATOM 198 CD1 TRP A 355 -8.140 5.268 1.734 1.00 0.00 C ATOM 199 CD2 TRP A 355 -9.194 4.059 0.171 1.00 0.00 C ATOM 200 NE1 TRP A 355 -9.483 5.286 2.023 1.00 0.00 N ATOM 201 CE2 TRP A 355 -10.151 4.552 1.078 1.00 0.00 C ATOM 202 CE3 TRP A 355 -9.624 3.271 -0.900 1.00 0.00 C ATOM 203 CZ2 TRP A 355 -11.511 4.282 0.946 1.00 0.00 C ATOM 204 CZ3 TRP A 355 -10.974 3.003 -1.030 1.00 0.00 C ATOM 205 CH2 TRP A 355 -11.904 3.508 -0.112 1.00 0.00 C ATOM 0 H TRP A 355 -4.720 3.888 -1.614 1.00 0.00 H new ATOM 0 HA TRP A 355 -7.067 5.272 -1.873 1.00 0.00 H new ATOM 0 HB2 TRP A 355 -6.593 3.249 -0.450 1.00 0.00 H new ATOM 0 HB3 TRP A 355 -5.808 4.293 0.719 1.00 0.00 H new ATOM 0 HD1 TRP A 355 -7.375 5.766 2.312 1.00 0.00 H new ATOM 0 HE1 TRP A 355 -9.913 5.767 2.813 1.00 0.00 H new ATOM 0 HE3 TRP A 355 -8.914 2.878 -1.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 355 -12.230 4.669 1.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 355 -11.317 2.394 -1.853 1.00 0.00 H new ATOM 0 HH2 TRP A 355 -12.952 3.282 -0.242 1.00 0.00 H new ATOM 216 N PRO A 356 -7.137 7.464 -0.669 1.00 0.00 N ATOM 217 CA PRO A 356 -7.128 8.838 -0.157 1.00 0.00 C ATOM 218 C PRO A 356 -7.104 8.888 1.367 1.00 0.00 C ATOM 219 O PRO A 356 -7.815 8.138 2.034 1.00 0.00 O ATOM 220 CB PRO A 356 -8.437 9.424 -0.691 1.00 0.00 C ATOM 221 CG PRO A 356 -9.327 8.246 -0.888 1.00 0.00 C ATOM 222 CD PRO A 356 -8.426 7.109 -1.285 1.00 0.00 C ATOM 0 HA PRO A 356 -6.240 9.385 -0.473 1.00 0.00 H new ATOM 0 HB2 PRO A 356 -8.870 10.134 0.014 1.00 0.00 H new ATOM 0 HB3 PRO A 356 -8.278 9.961 -1.626 1.00 0.00 H new ATOM 0 HG2 PRO A 356 -9.872 8.011 0.026 1.00 0.00 H new ATOM 0 HG3 PRO A 356 -10.070 8.443 -1.660 1.00 0.00 H new ATOM 0 HD2 PRO A 356 -8.798 6.153 -0.916 1.00 0.00 H new ATOM 0 HD3 PRO A 356 -8.343 7.021 -2.368 1.00 0.00 H new ATOM 230 N GLY A 357 -6.280 9.779 1.912 1.00 0.00 N ATOM 231 CA GLY A 357 -6.180 9.910 3.354 1.00 0.00 C ATOM 232 C GLY A 357 -5.219 8.908 3.962 1.00 0.00 C ATOM 233 O GLY A 357 -4.515 9.216 4.924 1.00 0.00 O ATOM 0 H GLY A 357 -5.681 10.411 1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 357 -5.852 10.920 3.602 1.00 0.00 H new ATOM 0 HA3 GLY A 357 -7.167 9.777 3.797 1.00 0.00 H new ATOM 237 N CYS A 358 -5.191 7.703 3.402 1.00 0.00 N ATOM 238 CA CYS A 358 -4.312 6.650 3.895 1.00 0.00 C ATOM 239 C CYS A 358 -2.847 7.017 3.675 1.00 0.00 C ATOM 240 O CYS A 358 -2.522 7.821 2.803 1.00 0.00 O ATOM 241 CB CYS A 358 -4.628 5.325 3.199 1.00 0.00 C ATOM 242 SG CYS A 358 -3.635 3.918 3.793 1.00 0.00 S ATOM 0 H CYS A 358 -5.768 7.432 2.606 1.00 0.00 H new ATOM 0 HA CYS A 358 -4.484 6.540 4.966 1.00 0.00 H new ATOM 0 HB2 CYS A 358 -5.684 5.096 3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 358 -4.468 5.442 2.127 1.00 0.00 H new ATOM 0 HG CYS A 358 -3.317 3.156 2.789 1.00 0.00 H new ATOM 247 N GLY A 359 -1.966 6.419 4.472 1.00 0.00 N ATOM 248 CA GLY A 359 -0.547 6.695 4.348 1.00 0.00 C ATOM 249 C GLY A 359 0.309 5.488 4.676 1.00 0.00 C ATOM 250 O GLY A 359 1.304 5.600 5.393 1.00 0.00 O ATOM 0 H GLY A 359 -2.210 5.749 5.201 1.00 0.00 H new ATOM 0 HA2 GLY A 359 -0.331 7.024 3.331 1.00 0.00 H new ATOM 0 HA3 GLY A 359 -0.280 7.517 5.012 1.00 0.00 H new ATOM 254 N TRP A 360 -0.079 4.330 4.153 1.00 0.00 N ATOM 255 CA TRP A 360 0.660 3.096 4.397 1.00 0.00 C ATOM 256 C TRP A 360 1.621 2.802 3.250 1.00 0.00 C ATOM 257 O TRP A 360 1.234 2.824 2.082 1.00 0.00 O ATOM 258 CB TRP A 360 -0.308 1.926 4.580 1.00 0.00 C ATOM 259 CG TRP A 360 -0.723 1.717 6.005 1.00 0.00 C ATOM 260 CD1 TRP A 360 -1.898 2.105 6.582 1.00 0.00 C ATOM 261 CD2 TRP A 360 0.037 1.071 7.033 1.00 0.00 C ATOM 262 NE1 TRP A 360 -1.915 1.739 7.906 1.00 0.00 N ATOM 263 CE2 TRP A 360 -0.741 1.102 8.207 1.00 0.00 C ATOM 264 CE3 TRP A 360 1.296 0.467 7.075 1.00 0.00 C ATOM 265 CZ2 TRP A 360 -0.297 0.554 9.408 1.00 0.00 C ATOM 266 CZ3 TRP A 360 1.735 -0.076 8.267 1.00 0.00 C ATOM 267 CH2 TRP A 360 0.940 -0.030 9.420 1.00 0.00 C ATOM 0 H TRP A 360 -0.900 4.220 3.558 1.00 0.00 H new ATOM 0 HA TRP A 360 1.241 3.224 5.310 1.00 0.00 H new ATOM 0 HB2 TRP A 360 -1.196 2.100 3.972 1.00 0.00 H new ATOM 0 HB3 TRP A 360 0.160 1.015 4.208 1.00 0.00 H new ATOM 0 HD1 TRP A 360 -2.697 2.623 6.072 1.00 0.00 H new ATOM 0 HE1 TRP A 360 -2.679 1.914 8.559 1.00 0.00 H new ATOM 0 HE3 TRP A 360 1.915 0.425 6.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 360 -0.908 0.589 10.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 360 2.707 -0.544 8.311 1.00 0.00 H new ATOM 0 HH2 TRP A 360 1.311 -0.464 10.336 1.00 0.00 H new ATOM 278 N ARG A 361 2.876 2.527 3.592 1.00 0.00 N ATOM 279 CA ARG A 361 3.893 2.230 2.590 1.00 0.00 C ATOM 280 C ARG A 361 4.504 0.852 2.828 1.00 0.00 C ATOM 281 O ARG A 361 4.363 0.277 3.908 1.00 0.00 O ATOM 282 CB ARG A 361 4.988 3.297 2.612 1.00 0.00 C ATOM 283 CG ARG A 361 4.534 4.647 2.082 1.00 0.00 C ATOM 284 CD ARG A 361 5.694 5.626 1.985 1.00 0.00 C ATOM 285 NE ARG A 361 5.882 6.377 3.223 1.00 0.00 N ATOM 286 CZ ARG A 361 5.062 7.338 3.632 1.00 0.00 C ATOM 287 NH1 ARG A 361 4.003 7.664 2.904 1.00 0.00 N ATOM 288 NH2 ARG A 361 5.300 7.976 4.771 1.00 0.00 N ATOM 0 H ARG A 361 3.213 2.504 4.555 1.00 0.00 H new ATOM 0 HA ARG A 361 3.414 2.232 1.611 1.00 0.00 H new ATOM 0 HB2 ARG A 361 5.344 3.419 3.635 1.00 0.00 H new ATOM 0 HB3 ARG A 361 5.834 2.949 2.019 1.00 0.00 H new ATOM 0 HG2 ARG A 361 4.081 4.519 1.099 1.00 0.00 H new ATOM 0 HG3 ARG A 361 3.765 5.056 2.737 1.00 0.00 H new ATOM 0 HD2 ARG A 361 6.609 5.082 1.749 1.00 0.00 H new ATOM 0 HD3 ARG A 361 5.515 6.320 1.164 1.00 0.00 H new ATOM 0 HE ARG A 361 6.688 6.151 3.806 1.00 0.00 H new ATOM 0 HH11 ARG A 361 3.817 7.176 2.028 1.00 0.00 H new ATOM 0 HH12 ARG A 361 3.374 8.403 3.220 1.00 0.00 H new ATOM 0 HH21 ARG A 361 6.114 7.728 5.334 1.00 0.00 H new ATOM 0 HH22 ARG A 361 4.669 8.714 5.084 1.00 0.00 H new ATOM 302 N PHE A 362 5.184 0.329 1.814 1.00 0.00 N ATOM 303 CA PHE A 362 5.816 -0.982 1.912 1.00 0.00 C ATOM 304 C PHE A 362 7.070 -1.047 1.045 1.00 0.00 C ATOM 305 O PHE A 362 7.174 -0.355 0.032 1.00 0.00 O ATOM 306 CB PHE A 362 4.834 -2.078 1.493 1.00 0.00 C ATOM 307 CG PHE A 362 3.471 -1.927 2.105 1.00 0.00 C ATOM 308 CD1 PHE A 362 2.587 -0.970 1.633 1.00 0.00 C ATOM 309 CD2 PHE A 362 3.072 -2.743 3.151 1.00 0.00 C ATOM 310 CE1 PHE A 362 1.332 -0.829 2.195 1.00 0.00 C ATOM 311 CE2 PHE A 362 1.819 -2.607 3.717 1.00 0.00 C ATOM 312 CZ PHE A 362 0.947 -1.649 3.238 1.00 0.00 C ATOM 0 H PHE A 362 5.312 0.793 0.914 1.00 0.00 H new ATOM 0 HA PHE A 362 6.105 -1.142 2.951 1.00 0.00 H new ATOM 0 HB2 PHE A 362 4.739 -2.074 0.407 1.00 0.00 H new ATOM 0 HB3 PHE A 362 5.244 -3.048 1.773 1.00 0.00 H new ATOM 0 HD1 PHE A 362 2.882 -0.327 0.817 1.00 0.00 H new ATOM 0 HD2 PHE A 362 3.749 -3.495 3.529 1.00 0.00 H new ATOM 0 HE1 PHE A 362 0.653 -0.078 1.819 1.00 0.00 H new ATOM 0 HE2 PHE A 362 1.522 -3.249 4.533 1.00 0.00 H new ATOM 0 HZ PHE A 362 -0.033 -1.541 3.678 1.00 0.00 H new ATOM 322 N SER A 363 8.019 -1.885 1.450 1.00 0.00 N ATOM 323 CA SER A 363 9.268 -2.039 0.713 1.00 0.00 C ATOM 324 C SER A 363 9.051 -2.853 -0.559 1.00 0.00 C ATOM 325 O SER A 363 9.663 -2.584 -1.593 1.00 0.00 O ATOM 326 CB SER A 363 10.323 -2.714 1.591 1.00 0.00 C ATOM 327 OG SER A 363 11.486 -3.024 0.843 1.00 0.00 O ATOM 0 H SER A 363 7.947 -2.468 2.284 1.00 0.00 H new ATOM 0 HA SER A 363 9.621 -1.047 0.433 1.00 0.00 H new ATOM 0 HB2 SER A 363 10.585 -2.057 2.421 1.00 0.00 H new ATOM 0 HB3 SER A 363 9.911 -3.626 2.024 1.00 0.00 H new ATOM 0 HG SER A 363 12.146 -3.453 1.427 1.00 0.00 H new ATOM 333 N ARG A 364 8.177 -3.851 -0.474 1.00 0.00 N ATOM 334 CA ARG A 364 7.880 -4.706 -1.616 1.00 0.00 C ATOM 335 C ARG A 364 6.475 -4.437 -2.146 1.00 0.00 C ATOM 336 O ARG A 364 5.646 -3.840 -1.460 1.00 0.00 O ATOM 337 CB ARG A 364 8.017 -6.179 -1.227 1.00 0.00 C ATOM 338 CG ARG A 364 9.435 -6.583 -0.860 1.00 0.00 C ATOM 339 CD ARG A 364 9.505 -8.039 -0.426 1.00 0.00 C ATOM 340 NE ARG A 364 9.748 -8.935 -1.553 1.00 0.00 N ATOM 341 CZ ARG A 364 10.939 -9.100 -2.117 1.00 0.00 C ATOM 342 NH1 ARG A 364 11.991 -8.433 -1.662 1.00 0.00 N ATOM 343 NH2 ARG A 364 11.081 -9.934 -3.140 1.00 0.00 N ATOM 0 H ARG A 364 7.662 -4.087 0.374 1.00 0.00 H new ATOM 0 HA ARG A 364 8.597 -4.478 -2.405 1.00 0.00 H new ATOM 0 HB2 ARG A 364 7.359 -6.386 -0.383 1.00 0.00 H new ATOM 0 HB3 ARG A 364 7.675 -6.798 -2.056 1.00 0.00 H new ATOM 0 HG2 ARG A 364 10.092 -6.425 -1.715 1.00 0.00 H new ATOM 0 HG3 ARG A 364 9.800 -5.944 -0.055 1.00 0.00 H new ATOM 0 HD2 ARG A 364 10.299 -8.160 0.311 1.00 0.00 H new ATOM 0 HD3 ARG A 364 8.571 -8.317 0.063 1.00 0.00 H new ATOM 0 HE ARG A 364 8.960 -9.463 -1.928 1.00 0.00 H new ATOM 0 HH11 ARG A 364 11.887 -7.791 -0.876 1.00 0.00 H new ATOM 0 HH12 ARG A 364 12.904 -8.562 -2.098 1.00 0.00 H new ATOM 0 HH21 ARG A 364 10.275 -10.449 -3.494 1.00 0.00 H new ATOM 0 HH22 ARG A 364 11.996 -10.060 -3.572 1.00 0.00 H new ATOM 357 N SER A 365 6.215 -4.882 -3.371 1.00 0.00 N ATOM 358 CA SER A 365 4.911 -4.685 -3.995 1.00 0.00 C ATOM 359 C SER A 365 3.840 -5.508 -3.286 1.00 0.00 C ATOM 360 O SER A 365 2.845 -4.968 -2.803 1.00 0.00 O ATOM 361 CB SER A 365 4.968 -5.068 -5.475 1.00 0.00 C ATOM 362 OG SER A 365 5.279 -6.441 -5.636 1.00 0.00 O ATOM 0 H SER A 365 6.889 -5.381 -3.951 1.00 0.00 H new ATOM 0 HA SER A 365 4.650 -3.630 -3.910 1.00 0.00 H new ATOM 0 HB2 SER A 365 4.010 -4.852 -5.947 1.00 0.00 H new ATOM 0 HB3 SER A 365 5.717 -4.460 -5.982 1.00 0.00 H new ATOM 0 HG SER A 365 5.308 -6.660 -6.591 1.00 0.00 H new ATOM 368 N ASP A 366 4.052 -6.818 -3.228 1.00 0.00 N ATOM 369 CA ASP A 366 3.106 -7.717 -2.577 1.00 0.00 C ATOM 370 C ASP A 366 2.701 -7.182 -1.207 1.00 0.00 C ATOM 371 O ASP A 366 1.545 -7.297 -0.803 1.00 0.00 O ATOM 372 CB ASP A 366 3.713 -9.114 -2.434 1.00 0.00 C ATOM 373 CG ASP A 366 4.445 -9.558 -3.685 1.00 0.00 C ATOM 374 OD1 ASP A 366 5.523 -8.997 -3.971 1.00 0.00 O ATOM 375 OD2 ASP A 366 3.940 -10.467 -4.377 1.00 0.00 O ATOM 0 H ASP A 366 4.870 -7.281 -3.624 1.00 0.00 H new ATOM 0 HA ASP A 366 2.214 -7.779 -3.200 1.00 0.00 H new ATOM 0 HB2 ASP A 366 4.403 -9.122 -1.590 1.00 0.00 H new ATOM 0 HB3 ASP A 366 2.922 -9.829 -2.206 1.00 0.00 H new ATOM 380 N GLU A 367 3.662 -6.598 -0.499 1.00 0.00 N ATOM 381 CA GLU A 367 3.405 -6.047 0.827 1.00 0.00 C ATOM 382 C GLU A 367 2.370 -4.928 0.759 1.00 0.00 C ATOM 383 O GLU A 367 1.592 -4.729 1.693 1.00 0.00 O ATOM 384 CB GLU A 367 4.702 -5.520 1.444 1.00 0.00 C ATOM 385 CG GLU A 367 5.752 -6.595 1.665 1.00 0.00 C ATOM 386 CD GLU A 367 5.628 -7.264 3.020 1.00 0.00 C ATOM 387 OE1 GLU A 367 4.902 -8.275 3.119 1.00 0.00 O ATOM 388 OE2 GLU A 367 6.258 -6.775 3.982 1.00 0.00 O ATOM 0 H GLU A 367 4.624 -6.494 -0.820 1.00 0.00 H new ATOM 0 HA GLU A 367 3.011 -6.846 1.455 1.00 0.00 H new ATOM 0 HB2 GLU A 367 5.116 -4.748 0.795 1.00 0.00 H new ATOM 0 HB3 GLU A 367 4.474 -5.045 2.398 1.00 0.00 H new ATOM 0 HG2 GLU A 367 5.664 -7.349 0.883 1.00 0.00 H new ATOM 0 HG3 GLU A 367 6.744 -6.153 1.572 1.00 0.00 H new ATOM 395 N LEU A 368 2.367 -4.199 -0.351 1.00 0.00 N ATOM 396 CA LEU A 368 1.428 -3.099 -0.542 1.00 0.00 C ATOM 397 C LEU A 368 0.093 -3.608 -1.077 1.00 0.00 C ATOM 398 O LEU A 368 -0.969 -3.239 -0.576 1.00 0.00 O ATOM 399 CB LEU A 368 2.013 -2.063 -1.504 1.00 0.00 C ATOM 400 CG LEU A 368 1.004 -1.164 -2.217 1.00 0.00 C ATOM 401 CD1 LEU A 368 0.454 -0.116 -1.262 1.00 0.00 C ATOM 402 CD2 LEU A 368 1.643 -0.501 -3.429 1.00 0.00 C ATOM 0 H LEU A 368 3.004 -4.350 -1.133 1.00 0.00 H new ATOM 0 HA LEU A 368 1.256 -2.630 0.427 1.00 0.00 H new ATOM 0 HB2 LEU A 368 2.704 -1.430 -0.948 1.00 0.00 H new ATOM 0 HB3 LEU A 368 2.599 -2.588 -2.259 1.00 0.00 H new ATOM 0 HG LEU A 368 0.175 -1.783 -2.561 1.00 0.00 H new ATOM 0 HD11 LEU A 368 -0.263 0.515 -1.788 1.00 0.00 H new ATOM 0 HD12 LEU A 368 -0.042 -0.610 -0.426 1.00 0.00 H new ATOM 0 HD13 LEU A 368 1.272 0.499 -0.887 1.00 0.00 H new ATOM 0 HD21 LEU A 368 0.910 0.135 -3.924 1.00 0.00 H new ATOM 0 HD22 LEU A 368 2.491 0.104 -3.108 1.00 0.00 H new ATOM 0 HD23 LEU A 368 1.987 -1.267 -4.124 1.00 0.00 H new ATOM 414 N SER A 369 0.156 -4.461 -2.095 1.00 0.00 N ATOM 415 CA SER A 369 -1.048 -5.020 -2.699 1.00 0.00 C ATOM 416 C SER A 369 -1.926 -5.685 -1.643 1.00 0.00 C ATOM 417 O SER A 369 -3.144 -5.506 -1.630 1.00 0.00 O ATOM 418 CB SER A 369 -0.676 -6.034 -3.782 1.00 0.00 C ATOM 419 OG SER A 369 -1.835 -6.583 -4.386 1.00 0.00 O ATOM 0 H SER A 369 1.027 -4.780 -2.518 1.00 0.00 H new ATOM 0 HA SER A 369 -1.611 -4.204 -3.153 1.00 0.00 H new ATOM 0 HB2 SER A 369 -0.061 -5.551 -4.541 1.00 0.00 H new ATOM 0 HB3 SER A 369 -0.076 -6.833 -3.346 1.00 0.00 H new ATOM 0 HG SER A 369 -1.571 -7.227 -5.076 1.00 0.00 H new ATOM 425 N ARG A 370 -1.299 -6.454 -0.759 1.00 0.00 N ATOM 426 CA ARG A 370 -2.022 -7.148 0.300 1.00 0.00 C ATOM 427 C ARG A 370 -2.770 -6.156 1.186 1.00 0.00 C ATOM 428 O ARG A 370 -3.874 -6.437 1.655 1.00 0.00 O ATOM 429 CB ARG A 370 -1.056 -7.978 1.147 1.00 0.00 C ATOM 430 CG ARG A 370 -0.298 -7.162 2.181 1.00 0.00 C ATOM 431 CD ARG A 370 0.977 -7.865 2.620 1.00 0.00 C ATOM 432 NE ARG A 370 0.726 -8.850 3.669 1.00 0.00 N ATOM 433 CZ ARG A 370 1.563 -9.837 3.966 1.00 0.00 C ATOM 434 NH1 ARG A 370 2.700 -9.971 3.297 1.00 0.00 N ATOM 435 NH2 ARG A 370 1.264 -10.694 4.934 1.00 0.00 N ATOM 0 H ARG A 370 -0.291 -6.612 -0.755 1.00 0.00 H new ATOM 0 HA ARG A 370 -2.749 -7.814 -0.165 1.00 0.00 H new ATOM 0 HB2 ARG A 370 -1.615 -8.764 1.655 1.00 0.00 H new ATOM 0 HB3 ARG A 370 -0.340 -8.470 0.489 1.00 0.00 H new ATOM 0 HG2 ARG A 370 -0.051 -6.185 1.765 1.00 0.00 H new ATOM 0 HG3 ARG A 370 -0.936 -6.988 3.048 1.00 0.00 H new ATOM 0 HD2 ARG A 370 1.433 -8.358 1.761 1.00 0.00 H new ATOM 0 HD3 ARG A 370 1.693 -7.126 2.980 1.00 0.00 H new ATOM 0 HE ARG A 370 -0.140 -8.775 4.203 1.00 0.00 H new ATOM 0 HH11 ARG A 370 2.934 -9.315 2.552 1.00 0.00 H new ATOM 0 HH12 ARG A 370 3.341 -10.730 3.528 1.00 0.00 H new ATOM 0 HH21 ARG A 370 0.390 -10.595 5.451 1.00 0.00 H new ATOM 0 HH22 ARG A 370 1.908 -11.452 5.161 1.00 0.00 H new ATOM 449 N HIS A 371 -2.162 -4.996 1.412 1.00 0.00 N ATOM 450 CA HIS A 371 -2.771 -3.963 2.242 1.00 0.00 C ATOM 451 C HIS A 371 -3.977 -3.344 1.542 1.00 0.00 C ATOM 452 O HIS A 371 -5.019 -3.123 2.159 1.00 0.00 O ATOM 453 CB HIS A 371 -1.747 -2.877 2.575 1.00 0.00 C ATOM 454 CG HIS A 371 -2.365 -1.568 2.959 1.00 0.00 C ATOM 455 ND1 HIS A 371 -3.105 -1.393 4.109 1.00 0.00 N ATOM 456 CD2 HIS A 371 -2.349 -0.366 2.337 1.00 0.00 C ATOM 457 CE1 HIS A 371 -3.518 -0.141 4.178 1.00 0.00 C ATOM 458 NE2 HIS A 371 -3.073 0.504 3.115 1.00 0.00 N ATOM 0 H HIS A 371 -1.248 -4.748 1.032 1.00 0.00 H new ATOM 0 HA HIS A 371 -3.110 -4.429 3.167 1.00 0.00 H new ATOM 0 HB2 HIS A 371 -1.114 -3.224 3.392 1.00 0.00 H new ATOM 0 HB3 HIS A 371 -1.098 -2.724 1.712 1.00 0.00 H new ATOM 0 HD1 HIS A 371 -3.303 -2.118 4.799 1.00 0.00 H new ATOM 0 HD2 HIS A 371 -1.858 -0.134 1.403 1.00 0.00 H new ATOM 0 HE1 HIS A 371 -4.118 0.284 4.969 1.00 0.00 H new ATOM 466 N ARG A 372 -3.827 -3.065 0.251 1.00 0.00 N ATOM 467 CA ARG A 372 -4.903 -2.470 -0.532 1.00 0.00 C ATOM 468 C ARG A 372 -6.230 -3.168 -0.251 1.00 0.00 C ATOM 469 O ARG A 372 -7.297 -2.564 -0.367 1.00 0.00 O ATOM 470 CB ARG A 372 -4.579 -2.548 -2.025 1.00 0.00 C ATOM 471 CG ARG A 372 -3.274 -1.866 -2.402 1.00 0.00 C ATOM 472 CD ARG A 372 -3.435 -0.355 -2.470 1.00 0.00 C ATOM 473 NE ARG A 372 -2.518 0.250 -3.432 1.00 0.00 N ATOM 474 CZ ARG A 372 -2.667 0.157 -4.748 1.00 0.00 C ATOM 475 NH1 ARG A 372 -3.692 -0.515 -5.257 1.00 0.00 N ATOM 476 NH2 ARG A 372 -1.791 0.735 -5.560 1.00 0.00 N ATOM 0 H ARG A 372 -2.971 -3.242 -0.274 1.00 0.00 H new ATOM 0 HA ARG A 372 -4.994 -1.423 -0.241 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -4.531 -3.595 -2.323 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -5.393 -2.093 -2.589 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -2.506 -2.119 -1.671 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -2.932 -2.240 -3.367 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -4.461 -0.112 -2.745 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -3.259 0.073 -1.483 1.00 0.00 H new ATOM 0 HE ARG A 372 -1.719 0.773 -3.073 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -4.368 -0.961 -4.637 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -3.804 -0.585 -6.268 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -1.001 1.252 -5.173 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -1.907 0.662 -6.571 1.00 0.00 H new ATOM 490 N ARG A 373 -6.156 -4.443 0.117 1.00 0.00 N ATOM 491 CA ARG A 373 -7.352 -5.223 0.412 1.00 0.00 C ATOM 492 C ARG A 373 -8.225 -4.512 1.442 1.00 0.00 C ATOM 493 O ARG A 373 -9.446 -4.449 1.298 1.00 0.00 O ATOM 494 CB ARG A 373 -6.966 -6.611 0.927 1.00 0.00 C ATOM 495 CG ARG A 373 -6.223 -7.455 -0.096 1.00 0.00 C ATOM 496 CD ARG A 373 -6.397 -8.941 0.176 1.00 0.00 C ATOM 497 NE ARG A 373 -7.766 -9.386 -0.069 1.00 0.00 N ATOM 498 CZ ARG A 373 -8.164 -10.647 0.061 1.00 0.00 C ATOM 499 NH1 ARG A 373 -7.301 -11.582 0.432 1.00 0.00 N ATOM 500 NH2 ARG A 373 -9.427 -10.973 -0.180 1.00 0.00 N ATOM 0 H ARG A 373 -5.281 -4.957 0.218 1.00 0.00 H new ATOM 0 HA ARG A 373 -7.923 -5.330 -0.511 1.00 0.00 H new ATOM 0 HB2 ARG A 373 -6.343 -6.500 1.815 1.00 0.00 H new ATOM 0 HB3 ARG A 373 -7.869 -7.139 1.235 1.00 0.00 H new ATOM 0 HG2 ARG A 373 -6.588 -7.222 -1.096 1.00 0.00 H new ATOM 0 HG3 ARG A 373 -5.163 -7.202 -0.077 1.00 0.00 H new ATOM 0 HD2 ARG A 373 -5.713 -9.508 -0.456 1.00 0.00 H new ATOM 0 HD3 ARG A 373 -6.126 -9.154 1.210 1.00 0.00 H new ATOM 0 HE ARG A 373 -8.455 -8.690 -0.356 1.00 0.00 H new ATOM 0 HH11 ARG A 373 -6.329 -11.334 0.618 1.00 0.00 H new ATOM 0 HH12 ARG A 373 -7.609 -12.549 0.531 1.00 0.00 H new ATOM 0 HH21 ARG A 373 -10.093 -10.255 -0.465 1.00 0.00 H new ATOM 0 HH22 ARG A 373 -9.732 -11.941 -0.080 1.00 0.00 H new ATOM 514 N SER A 374 -7.590 -3.978 2.481 1.00 0.00 N ATOM 515 CA SER A 374 -8.310 -3.275 3.537 1.00 0.00 C ATOM 516 C SER A 374 -9.301 -2.277 2.947 1.00 0.00 C ATOM 517 O SER A 374 -10.373 -2.043 3.508 1.00 0.00 O ATOM 518 CB SER A 374 -7.326 -2.550 4.457 1.00 0.00 C ATOM 519 OG SER A 374 -6.418 -3.462 5.052 1.00 0.00 O ATOM 0 H SER A 374 -6.580 -4.019 2.614 1.00 0.00 H new ATOM 0 HA SER A 374 -8.865 -4.012 4.118 1.00 0.00 H new ATOM 0 HB2 SER A 374 -6.774 -1.802 3.888 1.00 0.00 H new ATOM 0 HB3 SER A 374 -7.874 -2.018 5.235 1.00 0.00 H new ATOM 0 HG SER A 374 -5.799 -2.974 5.634 1.00 0.00 H new ATOM 525 N HIS A 375 -8.936 -1.690 1.811 1.00 0.00 N ATOM 526 CA HIS A 375 -9.793 -0.717 1.144 1.00 0.00 C ATOM 527 C HIS A 375 -10.660 -1.392 0.086 1.00 0.00 C ATOM 528 O HIS A 375 -10.458 -2.561 -0.244 1.00 0.00 O ATOM 529 CB HIS A 375 -8.948 0.383 0.501 1.00 0.00 C ATOM 530 CG HIS A 375 -7.913 0.957 1.420 1.00 0.00 C ATOM 531 ND1 HIS A 375 -8.223 1.784 2.479 1.00 0.00 N ATOM 532 CD2 HIS A 375 -6.567 0.818 1.434 1.00 0.00 C ATOM 533 CE1 HIS A 375 -7.112 2.130 3.104 1.00 0.00 C ATOM 534 NE2 HIS A 375 -6.093 1.556 2.490 1.00 0.00 N ATOM 0 H HIS A 375 -8.053 -1.871 1.334 1.00 0.00 H new ATOM 0 HA HIS A 375 -10.446 -0.271 1.894 1.00 0.00 H new ATOM 0 HB2 HIS A 375 -8.454 -0.020 -0.383 1.00 0.00 H new ATOM 0 HB3 HIS A 375 -9.605 1.184 0.162 1.00 0.00 H new ATOM 0 HD2 HIS A 375 -5.976 0.235 0.743 1.00 0.00 H new ATOM 0 HE1 HIS A 375 -7.048 2.773 3.970 1.00 0.00 H new ATOM 0 HE2 HIS A 375 -5.113 1.646 2.757 1.00 0.00 H new