USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=9 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 -167:sc= -0.636 USER MOD Set 1.2: A 358 CYS SG : rot 158:sc= -0.0657 USER MOD Set 1.3: A 371 HIS : no HD1:sc= -0.604 K(o=-1.2,f=-2.6) USER MOD Set 1.4: A 375 HIS : no HE2:sc= 0.154 K(o=-1.2,f=-2) USER MOD Set 2.1: A 349 LYS NZ :NH3+ -179:sc= -0.0593 (180deg=-0.0615) USER MOD Set 2.2: A 363 SER OG : rot 180:sc= -0.957 USER MOD Single : A 354 THR OG1 : rot 170:sc= 0 USER MOD Single : A 365 SER OG : rot 180:sc= 0 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 10.575 2.720 1.274 1.00 0.00 N ATOM 103 CA LYS A 349 9.376 2.043 0.793 1.00 0.00 C ATOM 104 C LYS A 349 8.716 2.838 -0.329 1.00 0.00 C ATOM 105 O LYS A 349 7.906 3.735 -0.093 1.00 0.00 O ATOM 106 CB LYS A 349 8.385 1.840 1.941 1.00 0.00 C ATOM 107 CG LYS A 349 8.978 1.112 3.135 1.00 0.00 C ATOM 108 CD LYS A 349 7.996 1.049 4.294 1.00 0.00 C ATOM 109 CE LYS A 349 8.442 0.049 5.349 1.00 0.00 C ATOM 110 NZ LYS A 349 8.223 -1.357 4.908 1.00 0.00 N ATOM 0 HA LYS A 349 9.671 1.070 0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 349 8.015 2.812 2.266 1.00 0.00 H new ATOM 0 HB3 LYS A 349 7.526 1.278 1.573 1.00 0.00 H new ATOM 0 HG2 LYS A 349 9.262 0.101 2.842 1.00 0.00 H new ATOM 0 HG3 LYS A 349 9.889 1.618 3.455 1.00 0.00 H new ATOM 0 HD2 LYS A 349 7.900 2.037 4.745 1.00 0.00 H new ATOM 0 HD3 LYS A 349 7.010 0.771 3.922 1.00 0.00 H new ATOM 0 HE2 LYS A 349 9.499 0.200 5.569 1.00 0.00 H new ATOM 0 HE3 LYS A 349 7.895 0.229 6.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 349 8.524 -2.008 5.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 349 7.214 -1.504 4.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 349 8.779 -1.542 4.049 1.00 0.00 H new ATOM 124 N PRO A 350 9.067 2.503 -1.579 1.00 0.00 N ATOM 125 CA PRO A 350 8.518 3.172 -2.762 1.00 0.00 C ATOM 126 C PRO A 350 7.045 2.844 -2.983 1.00 0.00 C ATOM 127 O PRO A 350 6.307 3.627 -3.580 1.00 0.00 O ATOM 128 CB PRO A 350 9.367 2.618 -3.909 1.00 0.00 C ATOM 129 CG PRO A 350 9.848 1.296 -3.420 1.00 0.00 C ATOM 130 CD PRO A 350 10.027 1.444 -1.934 1.00 0.00 C ATOM 0 HA PRO A 350 8.556 4.257 -2.671 1.00 0.00 H new ATOM 0 HB2 PRO A 350 8.780 2.513 -4.821 1.00 0.00 H new ATOM 0 HB3 PRO A 350 10.200 3.281 -4.141 1.00 0.00 H new ATOM 0 HG2 PRO A 350 9.129 0.510 -3.650 1.00 0.00 H new ATOM 0 HG3 PRO A 350 10.787 1.020 -3.901 1.00 0.00 H new ATOM 0 HD2 PRO A 350 9.812 0.514 -1.409 1.00 0.00 H new ATOM 0 HD3 PRO A 350 11.049 1.725 -1.678 1.00 0.00 H new ATOM 138 N PHE A 351 6.624 1.681 -2.496 1.00 0.00 N ATOM 139 CA PHE A 351 5.239 1.249 -2.641 1.00 0.00 C ATOM 140 C PHE A 351 4.347 1.923 -1.603 1.00 0.00 C ATOM 141 O PHE A 351 4.269 1.483 -0.456 1.00 0.00 O ATOM 142 CB PHE A 351 5.140 -0.272 -2.504 1.00 0.00 C ATOM 143 CG PHE A 351 5.951 -1.020 -3.524 1.00 0.00 C ATOM 144 CD1 PHE A 351 5.414 -1.333 -4.762 1.00 0.00 C ATOM 145 CD2 PHE A 351 7.251 -1.410 -3.244 1.00 0.00 C ATOM 146 CE1 PHE A 351 6.157 -2.021 -5.702 1.00 0.00 C ATOM 147 CE2 PHE A 351 8.000 -2.097 -4.180 1.00 0.00 C ATOM 148 CZ PHE A 351 7.452 -2.404 -5.410 1.00 0.00 C ATOM 0 H PHE A 351 7.222 1.022 -1.998 1.00 0.00 H new ATOM 0 HA PHE A 351 4.896 1.541 -3.634 1.00 0.00 H new ATOM 0 HB2 PHE A 351 5.470 -0.561 -1.506 1.00 0.00 H new ATOM 0 HB3 PHE A 351 4.095 -0.570 -2.593 1.00 0.00 H new ATOM 0 HD1 PHE A 351 4.402 -1.036 -4.995 1.00 0.00 H new ATOM 0 HD2 PHE A 351 7.684 -1.174 -2.283 1.00 0.00 H new ATOM 0 HE1 PHE A 351 5.726 -2.259 -6.663 1.00 0.00 H new ATOM 0 HE2 PHE A 351 9.013 -2.394 -3.950 1.00 0.00 H new ATOM 0 HZ PHE A 351 8.035 -2.943 -6.142 1.00 0.00 H new ATOM 158 N ALA A 352 3.677 2.994 -2.013 1.00 0.00 N ATOM 159 CA ALA A 352 2.790 3.729 -1.120 1.00 0.00 C ATOM 160 C ALA A 352 1.330 3.539 -1.517 1.00 0.00 C ATOM 161 O ALA A 352 1.004 3.451 -2.702 1.00 0.00 O ATOM 162 CB ALA A 352 3.149 5.208 -1.118 1.00 0.00 C ATOM 0 H ALA A 352 3.731 3.373 -2.959 1.00 0.00 H new ATOM 0 HA ALA A 352 2.921 3.333 -0.113 1.00 0.00 H new ATOM 0 HB1 ALA A 352 2.478 5.744 -0.447 1.00 0.00 H new ATOM 0 HB2 ALA A 352 4.177 5.332 -0.779 1.00 0.00 H new ATOM 0 HB3 ALA A 352 3.049 5.608 -2.127 1.00 0.00 H new ATOM 168 N CYS A 353 0.454 3.474 -0.520 1.00 0.00 N ATOM 169 CA CYS A 353 -0.972 3.292 -0.765 1.00 0.00 C ATOM 170 C CYS A 353 -1.530 4.437 -1.606 1.00 0.00 C ATOM 171 O CYS A 353 -1.106 5.585 -1.473 1.00 0.00 O ATOM 172 CB CYS A 353 -1.731 3.203 0.561 1.00 0.00 C ATOM 173 SG CYS A 353 -3.538 3.067 0.375 1.00 0.00 S ATOM 0 H CYS A 353 0.707 3.545 0.466 1.00 0.00 H new ATOM 0 HA CYS A 353 -1.105 2.361 -1.316 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -1.368 2.339 1.118 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -1.503 4.086 1.158 1.00 0.00 H new ATOM 0 HG CYS A 353 -4.110 3.280 1.523 1.00 0.00 H new ATOM 178 N THR A 354 -2.484 4.115 -2.475 1.00 0.00 N ATOM 179 CA THR A 354 -3.100 5.115 -3.338 1.00 0.00 C ATOM 180 C THR A 354 -4.374 5.671 -2.714 1.00 0.00 C ATOM 181 O THR A 354 -4.774 6.800 -2.999 1.00 0.00 O ATOM 182 CB THR A 354 -3.433 4.530 -4.724 1.00 0.00 C ATOM 183 OG1 THR A 354 -4.284 3.387 -4.582 1.00 0.00 O ATOM 184 CG2 THR A 354 -2.164 4.135 -5.465 1.00 0.00 C ATOM 0 H THR A 354 -2.846 3.170 -2.599 1.00 0.00 H new ATOM 0 HA THR A 354 -2.376 5.921 -3.455 1.00 0.00 H new ATOM 0 HB THR A 354 -3.948 5.297 -5.303 1.00 0.00 H new ATOM 0 HG1 THR A 354 -4.621 3.119 -5.462 1.00 0.00 H new ATOM 0 HG21 THR A 354 -2.425 3.725 -6.441 1.00 0.00 H new ATOM 0 HG22 THR A 354 -1.532 5.013 -5.598 1.00 0.00 H new ATOM 0 HG23 THR A 354 -1.625 3.384 -4.888 1.00 0.00 H new ATOM 192 N TRP A 355 -5.006 4.873 -1.861 1.00 0.00 N ATOM 193 CA TRP A 355 -6.236 5.288 -1.195 1.00 0.00 C ATOM 194 C TRP A 355 -6.074 6.664 -0.561 1.00 0.00 C ATOM 195 O TRP A 355 -5.037 6.989 0.018 1.00 0.00 O ATOM 196 CB TRP A 355 -6.633 4.265 -0.130 1.00 0.00 C ATOM 197 CG TRP A 355 -7.964 4.548 0.498 1.00 0.00 C ATOM 198 CD1 TRP A 355 -8.197 5.272 1.633 1.00 0.00 C ATOM 199 CD2 TRP A 355 -9.244 4.111 0.029 1.00 0.00 C ATOM 200 NE1 TRP A 355 -9.545 5.311 1.897 1.00 0.00 N ATOM 201 CE2 TRP A 355 -10.209 4.607 0.927 1.00 0.00 C ATOM 202 CE3 TRP A 355 -9.669 3.350 -1.063 1.00 0.00 C ATOM 203 CZ2 TRP A 355 -11.571 4.365 0.765 1.00 0.00 C ATOM 204 CZ3 TRP A 355 -11.021 3.111 -1.223 1.00 0.00 C ATOM 205 CH2 TRP A 355 -11.959 3.617 -0.313 1.00 0.00 C ATOM 0 H TRP A 355 -4.688 3.936 -1.614 1.00 0.00 H new ATOM 0 HA TRP A 355 -7.025 5.346 -1.945 1.00 0.00 H new ATOM 0 HB2 TRP A 355 -6.655 3.273 -0.580 1.00 0.00 H new ATOM 0 HB3 TRP A 355 -5.869 4.245 0.647 1.00 0.00 H new ATOM 0 HD1 TRP A 355 -7.434 5.744 2.234 1.00 0.00 H new ATOM 0 HE1 TRP A 355 -9.981 5.787 2.687 1.00 0.00 H new ATOM 0 HE3 TRP A 355 -8.954 2.955 -1.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 355 -12.295 4.754 1.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 355 -11.360 2.524 -2.064 1.00 0.00 H new ATOM 0 HH2 TRP A 355 -13.008 3.413 -0.466 1.00 0.00 H new ATOM 216 N PRO A 356 -7.122 7.494 -0.669 1.00 0.00 N ATOM 217 CA PRO A 356 -7.120 8.850 -0.110 1.00 0.00 C ATOM 218 C PRO A 356 -7.154 8.848 1.414 1.00 0.00 C ATOM 219 O PRO A 356 -7.884 8.071 2.028 1.00 0.00 O ATOM 220 CB PRO A 356 -8.402 9.468 -0.673 1.00 0.00 C ATOM 221 CG PRO A 356 -9.295 8.306 -0.944 1.00 0.00 C ATOM 222 CD PRO A 356 -8.391 7.174 -1.345 1.00 0.00 C ATOM 0 HA PRO A 356 -6.215 9.398 -0.373 1.00 0.00 H new ATOM 0 HB2 PRO A 356 -8.855 10.158 0.039 1.00 0.00 H new ATOM 0 HB3 PRO A 356 -8.202 10.034 -1.583 1.00 0.00 H new ATOM 0 HG2 PRO A 356 -9.877 8.046 -0.060 1.00 0.00 H new ATOM 0 HG3 PRO A 356 -10.006 8.537 -1.737 1.00 0.00 H new ATOM 0 HD2 PRO A 356 -8.786 6.211 -1.022 1.00 0.00 H new ATOM 0 HD3 PRO A 356 -8.268 7.122 -2.427 1.00 0.00 H new ATOM 230 N GLY A 357 -6.358 9.725 2.020 1.00 0.00 N ATOM 231 CA GLY A 357 -6.313 9.808 3.469 1.00 0.00 C ATOM 232 C GLY A 357 -5.361 8.798 4.078 1.00 0.00 C ATOM 233 O GLY A 357 -4.727 9.069 5.098 1.00 0.00 O ATOM 0 H GLY A 357 -5.744 10.379 1.534 1.00 0.00 H new ATOM 0 HA2 GLY A 357 -6.009 10.813 3.763 1.00 0.00 H new ATOM 0 HA3 GLY A 357 -7.314 9.648 3.870 1.00 0.00 H new ATOM 237 N CYS A 358 -5.260 7.630 3.452 1.00 0.00 N ATOM 238 CA CYS A 358 -4.380 6.575 3.940 1.00 0.00 C ATOM 239 C CYS A 358 -2.918 6.922 3.678 1.00 0.00 C ATOM 240 O CYS A 358 -2.602 7.670 2.754 1.00 0.00 O ATOM 241 CB CYS A 358 -4.727 5.243 3.270 1.00 0.00 C ATOM 242 SG CYS A 358 -3.816 3.815 3.939 1.00 0.00 S ATOM 0 H CYS A 358 -5.777 7.390 2.606 1.00 0.00 H new ATOM 0 HA CYS A 358 -4.526 6.483 5.016 1.00 0.00 H new ATOM 0 HB2 CYS A 358 -5.796 5.062 3.379 1.00 0.00 H new ATOM 0 HB3 CYS A 358 -4.524 5.322 2.202 1.00 0.00 H new ATOM 0 HG CYS A 358 -4.465 2.721 3.670 1.00 0.00 H new ATOM 247 N GLY A 359 -2.028 6.373 4.500 1.00 0.00 N ATOM 248 CA GLY A 359 -0.610 6.636 4.341 1.00 0.00 C ATOM 249 C GLY A 359 0.243 5.423 4.657 1.00 0.00 C ATOM 250 O GLY A 359 1.217 5.519 5.405 1.00 0.00 O ATOM 0 H GLY A 359 -2.264 5.751 5.273 1.00 0.00 H new ATOM 0 HA2 GLY A 359 -0.415 6.957 3.318 1.00 0.00 H new ATOM 0 HA3 GLY A 359 -0.321 7.460 4.994 1.00 0.00 H new ATOM 254 N TRP A 360 -0.122 4.280 4.089 1.00 0.00 N ATOM 255 CA TRP A 360 0.616 3.043 4.316 1.00 0.00 C ATOM 256 C TRP A 360 1.590 2.774 3.174 1.00 0.00 C ATOM 257 O TRP A 360 1.210 2.794 2.004 1.00 0.00 O ATOM 258 CB TRP A 360 -0.351 1.868 4.466 1.00 0.00 C ATOM 259 CG TRP A 360 -0.779 1.628 5.882 1.00 0.00 C ATOM 260 CD1 TRP A 360 -1.957 2.011 6.458 1.00 0.00 C ATOM 261 CD2 TRP A 360 -0.034 0.952 6.900 1.00 0.00 C ATOM 262 NE1 TRP A 360 -1.988 1.615 7.773 1.00 0.00 N ATOM 263 CE2 TRP A 360 -0.820 0.962 8.069 1.00 0.00 C ATOM 264 CE3 TRP A 360 1.221 0.338 6.938 1.00 0.00 C ATOM 265 CZ2 TRP A 360 -0.391 0.383 9.260 1.00 0.00 C ATOM 266 CZ3 TRP A 360 1.646 -0.236 8.121 1.00 0.00 C ATOM 267 CH2 TRP A 360 0.842 -0.211 9.268 1.00 0.00 C ATOM 0 H TRP A 360 -0.925 4.184 3.467 1.00 0.00 H new ATOM 0 HA TRP A 360 1.187 3.153 5.238 1.00 0.00 H new ATOM 0 HB2 TRP A 360 -1.234 2.053 3.854 1.00 0.00 H new ATOM 0 HB3 TRP A 360 0.122 0.966 4.079 1.00 0.00 H new ATOM 0 HD1 TRP A 360 -2.748 2.546 5.954 1.00 0.00 H new ATOM 0 HE1 TRP A 360 -2.756 1.780 8.424 1.00 0.00 H new ATOM 0 HE3 TRP A 360 1.847 0.313 6.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 360 -1.009 0.402 10.146 1.00 0.00 H new ATOM 0 HZ3 TRP A 360 2.615 -0.712 8.162 1.00 0.00 H new ATOM 0 HH2 TRP A 360 1.202 -0.670 10.177 1.00 0.00 H new ATOM 278 N ARG A 361 2.848 2.521 3.522 1.00 0.00 N ATOM 279 CA ARG A 361 3.877 2.248 2.526 1.00 0.00 C ATOM 280 C ARG A 361 4.513 0.882 2.761 1.00 0.00 C ATOM 281 O ARG A 361 4.367 0.294 3.833 1.00 0.00 O ATOM 282 CB ARG A 361 4.951 3.336 2.561 1.00 0.00 C ATOM 283 CG ARG A 361 4.487 4.669 1.997 1.00 0.00 C ATOM 284 CD ARG A 361 5.622 5.680 1.949 1.00 0.00 C ATOM 285 NE ARG A 361 5.724 6.448 3.187 1.00 0.00 N ATOM 286 CZ ARG A 361 6.703 7.310 3.439 1.00 0.00 C ATOM 287 NH1 ARG A 361 7.659 7.513 2.543 1.00 0.00 N ATOM 288 NH2 ARG A 361 6.727 7.971 4.589 1.00 0.00 N ATOM 0 H ARG A 361 3.179 2.500 4.487 1.00 0.00 H new ATOM 0 HA ARG A 361 3.405 2.245 1.544 1.00 0.00 H new ATOM 0 HB2 ARG A 361 5.276 3.481 3.591 1.00 0.00 H new ATOM 0 HB3 ARG A 361 5.820 2.995 1.997 1.00 0.00 H new ATOM 0 HG2 ARG A 361 4.087 4.521 0.994 1.00 0.00 H new ATOM 0 HG3 ARG A 361 3.675 5.061 2.609 1.00 0.00 H new ATOM 0 HD2 ARG A 361 6.563 5.160 1.766 1.00 0.00 H new ATOM 0 HD3 ARG A 361 5.466 6.361 1.112 1.00 0.00 H new ATOM 0 HE ARG A 361 5.004 6.315 3.897 1.00 0.00 H new ATOM 0 HH11 ARG A 361 7.644 7.007 1.658 1.00 0.00 H new ATOM 0 HH12 ARG A 361 8.409 8.175 2.739 1.00 0.00 H new ATOM 0 HH21 ARG A 361 5.993 7.818 5.281 1.00 0.00 H new ATOM 0 HH22 ARG A 361 7.479 8.633 4.781 1.00 0.00 H new ATOM 302 N PHE A 362 5.219 0.382 1.753 1.00 0.00 N ATOM 303 CA PHE A 362 5.877 -0.916 1.849 1.00 0.00 C ATOM 304 C PHE A 362 7.119 -0.963 0.965 1.00 0.00 C ATOM 305 O PHE A 362 7.192 -0.284 -0.059 1.00 0.00 O ATOM 306 CB PHE A 362 4.910 -2.033 1.449 1.00 0.00 C ATOM 307 CG PHE A 362 3.542 -1.886 2.053 1.00 0.00 C ATOM 308 CD1 PHE A 362 2.661 -0.927 1.581 1.00 0.00 C ATOM 309 CD2 PHE A 362 3.138 -2.708 3.092 1.00 0.00 C ATOM 310 CE1 PHE A 362 1.402 -0.790 2.135 1.00 0.00 C ATOM 311 CE2 PHE A 362 1.880 -2.576 3.651 1.00 0.00 C ATOM 312 CZ PHE A 362 1.011 -1.616 3.171 1.00 0.00 C ATOM 0 H PHE A 362 5.350 0.856 0.859 1.00 0.00 H new ATOM 0 HA PHE A 362 6.184 -1.064 2.884 1.00 0.00 H new ATOM 0 HB2 PHE A 362 4.819 -2.052 0.363 1.00 0.00 H new ATOM 0 HB3 PHE A 362 5.331 -2.992 1.751 1.00 0.00 H new ATOM 0 HD1 PHE A 362 2.961 -0.279 0.771 1.00 0.00 H new ATOM 0 HD2 PHE A 362 3.814 -3.461 3.470 1.00 0.00 H new ATOM 0 HE1 PHE A 362 0.725 -0.038 1.758 1.00 0.00 H new ATOM 0 HE2 PHE A 362 1.578 -3.223 4.462 1.00 0.00 H new ATOM 0 HZ PHE A 362 0.028 -1.511 3.605 1.00 0.00 H new ATOM 322 N SER A 363 8.095 -1.770 1.369 1.00 0.00 N ATOM 323 CA SER A 363 9.337 -1.903 0.616 1.00 0.00 C ATOM 324 C SER A 363 9.155 -2.842 -0.572 1.00 0.00 C ATOM 325 O SER A 363 9.940 -2.821 -1.520 1.00 0.00 O ATOM 326 CB SER A 363 10.455 -2.422 1.523 1.00 0.00 C ATOM 327 OG SER A 363 10.844 -1.438 2.466 1.00 0.00 O ATOM 0 H SER A 363 8.050 -2.341 2.213 1.00 0.00 H new ATOM 0 HA SER A 363 9.611 -0.918 0.239 1.00 0.00 H new ATOM 0 HB2 SER A 363 10.118 -3.318 2.045 1.00 0.00 H new ATOM 0 HB3 SER A 363 11.314 -2.710 0.918 1.00 0.00 H new ATOM 0 HG SER A 363 11.558 -1.794 3.035 1.00 0.00 H new ATOM 333 N ARG A 364 8.113 -3.665 -0.513 1.00 0.00 N ATOM 334 CA ARG A 364 7.827 -4.613 -1.583 1.00 0.00 C ATOM 335 C ARG A 364 6.421 -4.399 -2.137 1.00 0.00 C ATOM 336 O ARG A 364 5.581 -3.766 -1.499 1.00 0.00 O ATOM 337 CB ARG A 364 7.973 -6.048 -1.075 1.00 0.00 C ATOM 338 CG ARG A 364 9.401 -6.425 -0.716 1.00 0.00 C ATOM 339 CD ARG A 364 9.712 -6.109 0.739 1.00 0.00 C ATOM 340 NE ARG A 364 11.039 -6.577 1.129 1.00 0.00 N ATOM 341 CZ ARG A 364 11.451 -6.652 2.390 1.00 0.00 C ATOM 342 NH1 ARG A 364 10.642 -6.292 3.377 1.00 0.00 N ATOM 343 NH2 ARG A 364 12.674 -7.088 2.665 1.00 0.00 N ATOM 0 H ARG A 364 7.453 -3.694 0.264 1.00 0.00 H new ATOM 0 HA ARG A 364 8.545 -4.444 -2.385 1.00 0.00 H new ATOM 0 HB2 ARG A 364 7.340 -6.180 -0.198 1.00 0.00 H new ATOM 0 HB3 ARG A 364 7.606 -6.734 -1.839 1.00 0.00 H new ATOM 0 HG2 ARG A 364 9.555 -7.488 -0.899 1.00 0.00 H new ATOM 0 HG3 ARG A 364 10.094 -5.887 -1.363 1.00 0.00 H new ATOM 0 HD2 ARG A 364 9.646 -5.033 0.898 1.00 0.00 H new ATOM 0 HD3 ARG A 364 8.961 -6.573 1.379 1.00 0.00 H new ATOM 0 HE ARG A 364 11.685 -6.862 0.393 1.00 0.00 H new ATOM 0 HH11 ARG A 364 9.701 -5.957 3.169 1.00 0.00 H new ATOM 0 HH12 ARG A 364 10.960 -6.350 4.344 1.00 0.00 H new ATOM 0 HH21 ARG A 364 13.299 -7.366 1.908 1.00 0.00 H new ATOM 0 HH22 ARG A 364 12.989 -7.145 3.633 1.00 0.00 H new ATOM 357 N SER A 365 6.174 -4.931 -3.330 1.00 0.00 N ATOM 358 CA SER A 365 4.871 -4.795 -3.972 1.00 0.00 C ATOM 359 C SER A 365 3.817 -5.622 -3.243 1.00 0.00 C ATOM 360 O SER A 365 2.850 -5.082 -2.707 1.00 0.00 O ATOM 361 CB SER A 365 4.954 -5.230 -5.437 1.00 0.00 C ATOM 362 OG SER A 365 3.791 -4.845 -6.149 1.00 0.00 O ATOM 0 H SER A 365 6.858 -5.460 -3.871 1.00 0.00 H new ATOM 0 HA SER A 365 4.579 -3.746 -3.927 1.00 0.00 H new ATOM 0 HB2 SER A 365 5.833 -4.785 -5.903 1.00 0.00 H new ATOM 0 HB3 SER A 365 5.077 -6.312 -5.492 1.00 0.00 H new ATOM 0 HG SER A 365 3.869 -5.133 -7.083 1.00 0.00 H new ATOM 368 N ASP A 366 4.011 -6.937 -3.229 1.00 0.00 N ATOM 369 CA ASP A 366 3.078 -7.840 -2.566 1.00 0.00 C ATOM 370 C ASP A 366 2.660 -7.287 -1.207 1.00 0.00 C ATOM 371 O ASP A 366 1.492 -7.365 -0.828 1.00 0.00 O ATOM 372 CB ASP A 366 3.709 -9.223 -2.395 1.00 0.00 C ATOM 373 CG ASP A 366 3.896 -9.941 -3.718 1.00 0.00 C ATOM 374 OD1 ASP A 366 4.074 -9.253 -4.745 1.00 0.00 O ATOM 375 OD2 ASP A 366 3.865 -11.189 -3.726 1.00 0.00 O ATOM 0 H ASP A 366 4.806 -7.400 -3.669 1.00 0.00 H new ATOM 0 HA ASP A 366 2.190 -7.929 -3.191 1.00 0.00 H new ATOM 0 HB2 ASP A 366 4.675 -9.120 -1.901 1.00 0.00 H new ATOM 0 HB3 ASP A 366 3.080 -9.828 -1.742 1.00 0.00 H new ATOM 380 N GLU A 367 3.622 -6.730 -0.478 1.00 0.00 N ATOM 381 CA GLU A 367 3.353 -6.167 0.839 1.00 0.00 C ATOM 382 C GLU A 367 2.311 -5.055 0.753 1.00 0.00 C ATOM 383 O GLU A 367 1.434 -4.943 1.611 1.00 0.00 O ATOM 384 CB GLU A 367 4.642 -5.624 1.460 1.00 0.00 C ATOM 385 CG GLU A 367 5.725 -6.677 1.631 1.00 0.00 C ATOM 386 CD GLU A 367 5.480 -7.576 2.827 1.00 0.00 C ATOM 387 OE1 GLU A 367 5.582 -7.084 3.970 1.00 0.00 O ATOM 388 OE2 GLU A 367 5.186 -8.772 2.620 1.00 0.00 O ATOM 0 H GLU A 367 4.594 -6.657 -0.778 1.00 0.00 H new ATOM 0 HA GLU A 367 2.960 -6.963 1.472 1.00 0.00 H new ATOM 0 HB2 GLU A 367 5.026 -4.818 0.834 1.00 0.00 H new ATOM 0 HB3 GLU A 367 4.412 -5.190 2.433 1.00 0.00 H new ATOM 0 HG2 GLU A 367 5.780 -7.286 0.729 1.00 0.00 H new ATOM 0 HG3 GLU A 367 6.691 -6.185 1.743 1.00 0.00 H new ATOM 395 N LEU A 368 2.413 -4.236 -0.288 1.00 0.00 N ATOM 396 CA LEU A 368 1.480 -3.132 -0.487 1.00 0.00 C ATOM 397 C LEU A 368 0.148 -3.637 -1.032 1.00 0.00 C ATOM 398 O LEU A 368 -0.918 -3.235 -0.565 1.00 0.00 O ATOM 399 CB LEU A 368 2.078 -2.100 -1.445 1.00 0.00 C ATOM 400 CG LEU A 368 1.091 -1.113 -2.068 1.00 0.00 C ATOM 401 CD1 LEU A 368 0.680 -0.057 -1.054 1.00 0.00 C ATOM 402 CD2 LEU A 368 1.696 -0.462 -3.303 1.00 0.00 C ATOM 0 H LEU A 368 3.132 -4.315 -1.007 1.00 0.00 H new ATOM 0 HA LEU A 368 1.301 -2.661 0.479 1.00 0.00 H new ATOM 0 HB2 LEU A 368 2.838 -1.533 -0.908 1.00 0.00 H new ATOM 0 HB3 LEU A 368 2.586 -2.632 -2.249 1.00 0.00 H new ATOM 0 HG LEU A 368 0.200 -1.663 -2.371 1.00 0.00 H new ATOM 0 HD11 LEU A 368 -0.023 0.637 -1.516 1.00 0.00 H new ATOM 0 HD12 LEU A 368 0.206 -0.539 -0.199 1.00 0.00 H new ATOM 0 HD13 LEU A 368 1.562 0.489 -0.720 1.00 0.00 H new ATOM 0 HD21 LEU A 368 0.979 0.238 -3.734 1.00 0.00 H new ATOM 0 HD22 LEU A 368 2.604 0.074 -3.024 1.00 0.00 H new ATOM 0 HD23 LEU A 368 1.939 -1.230 -4.037 1.00 0.00 H new ATOM 414 N SER A 369 0.216 -4.523 -2.021 1.00 0.00 N ATOM 415 CA SER A 369 -0.984 -5.082 -2.631 1.00 0.00 C ATOM 416 C SER A 369 -1.878 -5.729 -1.577 1.00 0.00 C ATOM 417 O SER A 369 -3.094 -5.537 -1.576 1.00 0.00 O ATOM 418 CB SER A 369 -0.608 -6.111 -3.699 1.00 0.00 C ATOM 419 OG SER A 369 -1.760 -6.751 -4.219 1.00 0.00 O ATOM 0 H SER A 369 1.090 -4.869 -2.417 1.00 0.00 H new ATOM 0 HA SER A 369 -1.536 -4.268 -3.101 1.00 0.00 H new ATOM 0 HB2 SER A 369 -0.065 -5.620 -4.507 1.00 0.00 H new ATOM 0 HB3 SER A 369 0.063 -6.855 -3.271 1.00 0.00 H new ATOM 0 HG SER A 369 -1.493 -7.403 -4.900 1.00 0.00 H new ATOM 425 N ARG A 370 -1.265 -6.496 -0.682 1.00 0.00 N ATOM 426 CA ARG A 370 -2.004 -7.173 0.377 1.00 0.00 C ATOM 427 C ARG A 370 -2.747 -6.167 1.251 1.00 0.00 C ATOM 428 O ARG A 370 -3.836 -6.448 1.752 1.00 0.00 O ATOM 429 CB ARG A 370 -1.054 -8.009 1.237 1.00 0.00 C ATOM 430 CG ARG A 370 0.021 -7.188 1.930 1.00 0.00 C ATOM 431 CD ARG A 370 0.481 -7.848 3.221 1.00 0.00 C ATOM 432 NE ARG A 370 1.175 -6.910 4.098 1.00 0.00 N ATOM 433 CZ ARG A 370 1.332 -7.103 5.403 1.00 0.00 C ATOM 434 NH1 ARG A 370 0.847 -8.195 5.978 1.00 0.00 N ATOM 435 NH2 ARG A 370 1.976 -6.203 6.135 1.00 0.00 N ATOM 0 H ARG A 370 -0.259 -6.664 -0.669 1.00 0.00 H new ATOM 0 HA ARG A 370 -2.736 -7.832 -0.090 1.00 0.00 H new ATOM 0 HB2 ARG A 370 -1.634 -8.543 1.990 1.00 0.00 H new ATOM 0 HB3 ARG A 370 -0.577 -8.762 0.610 1.00 0.00 H new ATOM 0 HG2 ARG A 370 0.872 -7.062 1.261 1.00 0.00 H new ATOM 0 HG3 ARG A 370 -0.364 -6.191 2.147 1.00 0.00 H new ATOM 0 HD2 ARG A 370 -0.381 -8.262 3.743 1.00 0.00 H new ATOM 0 HD3 ARG A 370 1.143 -8.682 2.986 1.00 0.00 H new ATOM 0 HE ARG A 370 1.560 -6.060 3.686 1.00 0.00 H new ATOM 0 HH11 ARG A 370 0.352 -8.889 5.418 1.00 0.00 H new ATOM 0 HH12 ARG A 370 0.969 -8.341 6.980 1.00 0.00 H new ATOM 0 HH21 ARG A 370 2.351 -5.362 5.696 1.00 0.00 H new ATOM 0 HH22 ARG A 370 2.096 -6.352 7.137 1.00 0.00 H new ATOM 449 N HIS A 371 -2.149 -4.993 1.432 1.00 0.00 N ATOM 450 CA HIS A 371 -2.754 -3.945 2.245 1.00 0.00 C ATOM 451 C HIS A 371 -3.963 -3.338 1.539 1.00 0.00 C ATOM 452 O HIS A 371 -5.021 -3.161 2.142 1.00 0.00 O ATOM 453 CB HIS A 371 -1.728 -2.854 2.553 1.00 0.00 C ATOM 454 CG HIS A 371 -2.343 -1.527 2.878 1.00 0.00 C ATOM 455 ND1 HIS A 371 -3.051 -1.289 4.037 1.00 0.00 N ATOM 456 CD2 HIS A 371 -2.352 -0.363 2.187 1.00 0.00 C ATOM 457 CE1 HIS A 371 -3.470 -0.036 4.045 1.00 0.00 C ATOM 458 NE2 HIS A 371 -3.059 0.548 2.934 1.00 0.00 N ATOM 0 H HIS A 371 -1.247 -4.744 1.027 1.00 0.00 H new ATOM 0 HA HIS A 371 -3.089 -4.393 3.180 1.00 0.00 H new ATOM 0 HB2 HIS A 371 -1.110 -3.174 3.392 1.00 0.00 H new ATOM 0 HB3 HIS A 371 -1.065 -2.738 1.696 1.00 0.00 H new ATOM 0 HD2 HIS A 371 -1.890 -0.184 1.228 1.00 0.00 H new ATOM 0 HE1 HIS A 371 -4.050 0.431 4.827 1.00 0.00 H new ATOM 0 HE2 HIS A 371 -3.237 1.518 2.673 1.00 0.00 H new ATOM 466 N ARG A 372 -3.797 -3.021 0.259 1.00 0.00 N ATOM 467 CA ARG A 372 -4.873 -2.432 -0.528 1.00 0.00 C ATOM 468 C ARG A 372 -6.206 -3.109 -0.218 1.00 0.00 C ATOM 469 O ARG A 372 -7.264 -2.486 -0.304 1.00 0.00 O ATOM 470 CB ARG A 372 -4.565 -2.549 -2.021 1.00 0.00 C ATOM 471 CG ARG A 372 -3.307 -1.806 -2.443 1.00 0.00 C ATOM 472 CD ARG A 372 -3.496 -0.300 -2.362 1.00 0.00 C ATOM 473 NE ARG A 372 -4.080 0.245 -3.584 1.00 0.00 N ATOM 474 CZ ARG A 372 -5.388 0.355 -3.788 1.00 0.00 C ATOM 475 NH1 ARG A 372 -6.243 -0.040 -2.855 1.00 0.00 N ATOM 476 NH2 ARG A 372 -5.843 0.862 -4.927 1.00 0.00 N ATOM 0 H ARG A 372 -2.927 -3.162 -0.255 1.00 0.00 H new ATOM 0 HA ARG A 372 -4.949 -1.378 -0.262 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -4.459 -3.602 -2.280 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -5.412 -2.165 -2.589 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -2.476 -2.104 -1.804 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -3.042 -2.086 -3.463 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -4.139 -0.060 -1.515 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -2.533 0.177 -2.176 1.00 0.00 H new ATOM 0 HE ARG A 372 -3.449 0.559 -4.322 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -5.897 -0.429 -1.978 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -7.247 0.046 -3.014 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -5.188 1.168 -5.647 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -6.848 0.946 -5.083 1.00 0.00 H new ATOM 490 N ARG A 373 -6.145 -4.387 0.141 1.00 0.00 N ATOM 491 CA ARG A 373 -7.346 -5.149 0.461 1.00 0.00 C ATOM 492 C ARG A 373 -8.222 -4.391 1.454 1.00 0.00 C ATOM 493 O ARG A 373 -9.440 -4.320 1.294 1.00 0.00 O ATOM 494 CB ARG A 373 -6.970 -6.516 1.035 1.00 0.00 C ATOM 495 CG ARG A 373 -6.104 -7.350 0.106 1.00 0.00 C ATOM 496 CD ARG A 373 -5.833 -8.730 0.686 1.00 0.00 C ATOM 497 NE ARG A 373 -4.723 -9.398 0.013 1.00 0.00 N ATOM 498 CZ ARG A 373 -4.151 -10.509 0.464 1.00 0.00 C ATOM 499 NH1 ARG A 373 -4.583 -11.073 1.584 1.00 0.00 N ATOM 500 NH2 ARG A 373 -3.145 -11.058 -0.205 1.00 0.00 N ATOM 0 H ARG A 373 -5.277 -4.917 0.218 1.00 0.00 H new ATOM 0 HA ARG A 373 -7.912 -5.293 -0.460 1.00 0.00 H new ATOM 0 HB2 ARG A 373 -6.442 -6.372 1.978 1.00 0.00 H new ATOM 0 HB3 ARG A 373 -7.882 -7.069 1.261 1.00 0.00 H new ATOM 0 HG2 ARG A 373 -6.598 -7.451 -0.860 1.00 0.00 H new ATOM 0 HG3 ARG A 373 -5.159 -6.836 -0.071 1.00 0.00 H new ATOM 0 HD2 ARG A 373 -5.610 -8.639 1.749 1.00 0.00 H new ATOM 0 HD3 ARG A 373 -6.731 -9.342 0.600 1.00 0.00 H new ATOM 0 HE ARG A 373 -4.367 -8.989 -0.851 1.00 0.00 H new ATOM 0 HH11 ARG A 373 -5.356 -10.654 2.101 1.00 0.00 H new ATOM 0 HH12 ARG A 373 -4.142 -11.926 1.928 1.00 0.00 H new ATOM 0 HH21 ARG A 373 -2.810 -10.627 -1.067 1.00 0.00 H new ATOM 0 HH22 ARG A 373 -2.707 -11.911 0.142 1.00 0.00 H new ATOM 514 N SER A 374 -7.593 -3.827 2.480 1.00 0.00 N ATOM 515 CA SER A 374 -8.315 -3.078 3.501 1.00 0.00 C ATOM 516 C SER A 374 -9.308 -2.110 2.865 1.00 0.00 C ATOM 517 O SER A 374 -10.378 -1.849 3.415 1.00 0.00 O ATOM 518 CB SER A 374 -7.334 -2.310 4.389 1.00 0.00 C ATOM 519 OG SER A 374 -7.868 -2.113 5.687 1.00 0.00 O ATOM 0 H SER A 374 -6.585 -3.875 2.626 1.00 0.00 H new ATOM 0 HA SER A 374 -8.869 -3.789 4.114 1.00 0.00 H new ATOM 0 HB2 SER A 374 -6.395 -2.859 4.458 1.00 0.00 H new ATOM 0 HB3 SER A 374 -7.107 -1.345 3.936 1.00 0.00 H new ATOM 0 HG SER A 374 -7.222 -1.621 6.236 1.00 0.00 H new ATOM 525 N HIS A 375 -8.944 -1.579 1.701 1.00 0.00 N ATOM 526 CA HIS A 375 -9.803 -0.640 0.988 1.00 0.00 C ATOM 527 C HIS A 375 -10.575 -1.345 -0.123 1.00 0.00 C ATOM 528 O HIS A 375 -10.261 -2.478 -0.487 1.00 0.00 O ATOM 529 CB HIS A 375 -8.970 0.501 0.402 1.00 0.00 C ATOM 530 CG HIS A 375 -7.969 1.066 1.362 1.00 0.00 C ATOM 531 ND1 HIS A 375 -8.322 1.827 2.457 1.00 0.00 N ATOM 532 CD2 HIS A 375 -6.619 0.977 1.388 1.00 0.00 C ATOM 533 CE1 HIS A 375 -7.232 2.182 3.113 1.00 0.00 C ATOM 534 NE2 HIS A 375 -6.185 1.679 2.485 1.00 0.00 N ATOM 0 H HIS A 375 -8.061 -1.783 1.232 1.00 0.00 H new ATOM 0 HA HIS A 375 -10.520 -0.229 1.699 1.00 0.00 H new ATOM 0 HB2 HIS A 375 -8.448 0.141 -0.484 1.00 0.00 H new ATOM 0 HB3 HIS A 375 -9.639 1.298 0.076 1.00 0.00 H new ATOM 0 HD1 HIS A 375 -9.276 2.077 2.719 1.00 0.00 H new ATOM 0 HD2 HIS A 375 -5.998 0.451 0.678 1.00 0.00 H new ATOM 0 HE1 HIS A 375 -7.202 2.782 4.011 1.00 0.00 H new