USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 198 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 357 CYS SG : rot 120:sc= 0.612 USER MOD Set 1.2: A 360 CYS SG : rot -58:sc= 0.798 USER MOD Set 1.3: A 373 HIS : no HD1:sc= 0.18 K(o=1,f=-2.6) USER MOD Set 1.4: A 377 HIS : no HD1:sc= -0.561 K(o=1,f=0.28) USER MOD Single : A 354 GLN : amide:sc= -0.669 X(o=-0.67,f=-0.77) USER MOD Single : A 362 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0283) USER MOD Single : A 368 TYR OH : rot 180:sc= 0 USER MOD Single : A 369 HIS : no HD1:sc=-0.000433 X(o=-0.00043,f=0) USER MOD Single : A 371 ASN : amide:sc= -0.199 K(o=-0.2,f=-0.98) USER MOD Single : A 374 LYS NZ :NH3+ 162:sc= -0.0558 (180deg=-0.362) USER MOD Single : A 376 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 150 N GLN A 354 -1.686 -13.337 -4.643 1.00 0.00 N ATOM 151 CA GLN A 354 -2.162 -12.165 -3.917 1.00 0.00 C ATOM 152 C GLN A 354 -1.121 -11.051 -3.939 1.00 0.00 C ATOM 153 O GLN A 354 -0.011 -11.233 -4.440 1.00 0.00 O ATOM 154 CB GLN A 354 -2.497 -12.537 -2.472 1.00 0.00 C ATOM 155 CG GLN A 354 -1.272 -12.744 -1.596 1.00 0.00 C ATOM 156 CD GLN A 354 -0.420 -13.913 -2.052 1.00 0.00 C ATOM 157 OE1 GLN A 354 -0.705 -15.066 -1.729 1.00 0.00 O ATOM 158 NE2 GLN A 354 0.632 -13.620 -2.807 1.00 0.00 N ATOM 0 HA GLN A 354 -3.064 -11.804 -4.411 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -3.115 -11.751 -2.038 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -3.093 -13.450 -2.470 1.00 0.00 H new ATOM 0 HG2 GLN A 354 -0.669 -11.836 -1.601 1.00 0.00 H new ATOM 0 HG3 GLN A 354 -1.590 -12.910 -0.567 1.00 0.00 H new ATOM 0 HE21 GLN A 354 0.831 -12.650 -3.051 1.00 0.00 H new ATOM 0 HE22 GLN A 354 1.242 -14.365 -3.144 1.00 0.00 H new ATOM 167 N VAL A 355 -1.486 -9.895 -3.393 1.00 0.00 N ATOM 168 CA VAL A 355 -0.584 -8.751 -3.350 1.00 0.00 C ATOM 169 C VAL A 355 0.246 -8.754 -2.071 1.00 0.00 C ATOM 170 O VAL A 355 -0.221 -9.183 -1.017 1.00 0.00 O ATOM 171 CB VAL A 355 -1.357 -7.422 -3.443 1.00 0.00 C ATOM 172 CG1 VAL A 355 -0.395 -6.245 -3.470 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.257 -7.415 -4.670 1.00 0.00 C ATOM 0 H VAL A 355 -2.401 -9.727 -2.974 1.00 0.00 H new ATOM 0 HA VAL A 355 0.079 -8.838 -4.211 1.00 0.00 H new ATOM 0 HB VAL A 355 -1.986 -7.325 -2.558 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -0.960 -5.315 -3.536 1.00 0.00 H new ATOM 0 HG12 VAL A 355 0.203 -6.243 -2.559 1.00 0.00 H new ATOM 0 HG13 VAL A 355 0.263 -6.332 -4.335 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -2.796 -6.469 -4.721 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -1.650 -7.535 -5.567 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -2.971 -8.236 -4.602 1.00 0.00 H new ATOM 183 N ALA A 356 1.481 -8.272 -2.172 1.00 0.00 N ATOM 184 CA ALA A 356 2.376 -8.216 -1.023 1.00 0.00 C ATOM 185 C ALA A 356 3.159 -6.908 -1.000 1.00 0.00 C ATOM 186 O ALA A 356 4.109 -6.727 -1.763 1.00 0.00 O ATOM 187 CB ALA A 356 3.328 -9.403 -1.038 1.00 0.00 C ATOM 0 H ALA A 356 1.884 -7.915 -3.038 1.00 0.00 H new ATOM 0 HA ALA A 356 1.769 -8.262 -0.118 1.00 0.00 H new ATOM 0 HB1 ALA A 356 3.991 -9.349 -0.174 1.00 0.00 H new ATOM 0 HB2 ALA A 356 2.755 -10.329 -0.998 1.00 0.00 H new ATOM 0 HB3 ALA A 356 3.921 -9.382 -1.952 1.00 0.00 H new ATOM 193 N CYS A 357 2.754 -5.997 -0.121 1.00 0.00 N ATOM 194 CA CYS A 357 3.416 -4.704 0.001 1.00 0.00 C ATOM 195 C CYS A 357 4.847 -4.871 0.504 1.00 0.00 C ATOM 196 O CYS A 357 5.073 -5.348 1.615 1.00 0.00 O ATOM 197 CB CYS A 357 2.634 -3.794 0.950 1.00 0.00 C ATOM 198 SG CYS A 357 3.170 -2.054 0.923 1.00 0.00 S ATOM 0 H CYS A 357 1.970 -6.131 0.518 1.00 0.00 H new ATOM 0 HA CYS A 357 3.447 -4.246 -0.988 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.576 -3.841 0.692 1.00 0.00 H new ATOM 0 HB3 CYS A 357 2.731 -4.177 1.966 1.00 0.00 H new ATOM 0 HG CYS A 357 2.175 -1.299 0.564 1.00 0.00 H new ATOM 203 N GLU A 358 5.809 -4.475 -0.324 1.00 0.00 N ATOM 204 CA GLU A 358 7.218 -4.582 0.037 1.00 0.00 C ATOM 205 C GLU A 358 7.684 -3.335 0.784 1.00 0.00 C ATOM 206 O GLU A 358 8.629 -3.388 1.572 1.00 0.00 O ATOM 207 CB GLU A 358 8.074 -4.790 -1.214 1.00 0.00 C ATOM 208 CG GLU A 358 7.898 -3.702 -2.260 1.00 0.00 C ATOM 209 CD GLU A 358 7.292 -4.224 -3.548 1.00 0.00 C ATOM 210 OE1 GLU A 358 7.754 -5.275 -4.039 1.00 0.00 O ATOM 211 OE2 GLU A 358 6.355 -3.581 -4.066 1.00 0.00 O ATOM 0 H GLU A 358 5.639 -4.078 -1.248 1.00 0.00 H new ATOM 0 HA GLU A 358 7.334 -5.444 0.695 1.00 0.00 H new ATOM 0 HB2 GLU A 358 9.123 -4.836 -0.922 1.00 0.00 H new ATOM 0 HB3 GLU A 358 7.825 -5.753 -1.659 1.00 0.00 H new ATOM 0 HG2 GLU A 358 7.261 -2.915 -1.856 1.00 0.00 H new ATOM 0 HG3 GLU A 358 8.866 -3.250 -2.475 1.00 0.00 H new ATOM 218 N ILE A 359 7.017 -2.215 0.528 1.00 0.00 N ATOM 219 CA ILE A 359 7.362 -0.956 1.176 1.00 0.00 C ATOM 220 C ILE A 359 7.419 -1.114 2.691 1.00 0.00 C ATOM 221 O ILE A 359 8.383 -0.699 3.334 1.00 0.00 O ATOM 222 CB ILE A 359 6.352 0.153 0.824 1.00 0.00 C ATOM 223 CG1 ILE A 359 6.295 0.360 -0.691 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.723 1.450 1.528 1.00 0.00 C ATOM 225 CD1 ILE A 359 5.130 1.214 -1.140 1.00 0.00 C ATOM 0 H ILE A 359 6.235 -2.154 -0.124 1.00 0.00 H new ATOM 0 HA ILE A 359 8.347 -0.671 0.806 1.00 0.00 H new ATOM 0 HB ILE A 359 5.364 -0.154 1.167 1.00 0.00 H new ATOM 0 HG12 ILE A 359 7.224 0.824 -1.021 1.00 0.00 H new ATOM 0 HG13 ILE A 359 6.233 -0.612 -1.180 1.00 0.00 H new ATOM 0 HG21 ILE A 359 6.000 2.224 1.269 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.717 1.293 2.607 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.718 1.763 1.213 1.00 0.00 H new ATOM 0 HD11 ILE A 359 5.152 1.319 -2.225 1.00 0.00 H new ATOM 0 HD12 ILE A 359 4.195 0.741 -0.840 1.00 0.00 H new ATOM 0 HD13 ILE A 359 5.202 2.199 -0.679 1.00 0.00 H new ATOM 237 N CYS A 360 6.380 -1.720 3.257 1.00 0.00 N ATOM 238 CA CYS A 360 6.311 -1.936 4.697 1.00 0.00 C ATOM 239 C CYS A 360 6.436 -3.420 5.031 1.00 0.00 C ATOM 240 O CYS A 360 6.928 -3.787 6.097 1.00 0.00 O ATOM 241 CB CYS A 360 4.997 -1.385 5.254 1.00 0.00 C ATOM 242 SG CYS A 360 3.509 -2.193 4.582 1.00 0.00 S ATOM 0 H CYS A 360 5.574 -2.070 2.739 1.00 0.00 H new ATOM 0 HA CYS A 360 7.144 -1.406 5.159 1.00 0.00 H new ATOM 0 HB2 CYS A 360 4.999 -1.496 6.338 1.00 0.00 H new ATOM 0 HB3 CYS A 360 4.944 -0.317 5.043 1.00 0.00 H new ATOM 0 HG CYS A 360 3.500 -2.078 3.287 1.00 0.00 H new ATOM 247 N GLY A 361 5.987 -4.268 4.111 1.00 0.00 N ATOM 248 CA GLY A 361 6.058 -5.701 4.326 1.00 0.00 C ATOM 249 C GLY A 361 4.755 -6.274 4.849 1.00 0.00 C ATOM 250 O GLY A 361 4.683 -6.729 5.991 1.00 0.00 O ATOM 0 H GLY A 361 5.575 -3.988 3.221 1.00 0.00 H new ATOM 0 HA2 GLY A 361 6.318 -6.193 3.389 1.00 0.00 H new ATOM 0 HA3 GLY A 361 6.858 -5.920 5.034 1.00 0.00 H new ATOM 254 N LYS A 362 3.723 -6.250 4.014 1.00 0.00 N ATOM 255 CA LYS A 362 2.416 -6.770 4.397 1.00 0.00 C ATOM 256 C LYS A 362 1.792 -7.569 3.257 1.00 0.00 C ATOM 257 O LYS A 362 2.262 -7.516 2.120 1.00 0.00 O ATOM 258 CB LYS A 362 1.486 -5.623 4.800 1.00 0.00 C ATOM 259 CG LYS A 362 1.740 -5.097 6.202 1.00 0.00 C ATOM 260 CD LYS A 362 0.833 -3.924 6.531 1.00 0.00 C ATOM 261 CE LYS A 362 0.611 -3.794 8.030 1.00 0.00 C ATOM 262 NZ LYS A 362 1.886 -3.556 8.761 1.00 0.00 N ATOM 0 H LYS A 362 3.766 -5.876 3.066 1.00 0.00 H new ATOM 0 HA LYS A 362 2.553 -7.435 5.250 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.601 -4.806 4.088 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.453 -5.963 4.730 1.00 0.00 H new ATOM 0 HG2 LYS A 362 1.580 -5.896 6.926 1.00 0.00 H new ATOM 0 HG3 LYS A 362 2.782 -4.789 6.293 1.00 0.00 H new ATOM 0 HD2 LYS A 362 1.273 -3.004 6.146 1.00 0.00 H new ATOM 0 HD3 LYS A 362 -0.126 -4.053 6.030 1.00 0.00 H new ATOM 0 HE2 LYS A 362 -0.078 -2.972 8.225 1.00 0.00 H new ATOM 0 HE3 LYS A 362 0.140 -4.702 8.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 1.682 -3.372 9.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 2.495 -4.395 8.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 2.373 -2.734 8.351 1.00 0.00 H new ATOM 276 N ILE A 363 0.731 -8.305 3.568 1.00 0.00 N ATOM 277 CA ILE A 363 0.041 -9.112 2.569 1.00 0.00 C ATOM 278 C ILE A 363 -1.410 -8.671 2.412 1.00 0.00 C ATOM 279 O ILE A 363 -2.078 -8.336 3.390 1.00 0.00 O ATOM 280 CB ILE A 363 0.075 -10.608 2.932 1.00 0.00 C ATOM 281 CG1 ILE A 363 1.519 -11.076 3.128 1.00 0.00 C ATOM 282 CG2 ILE A 363 -0.612 -11.431 1.852 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.369 -10.949 1.883 1.00 0.00 C ATOM 0 H ILE A 363 0.330 -8.359 4.504 1.00 0.00 H new ATOM 0 HA ILE A 363 0.567 -8.964 1.626 1.00 0.00 H new ATOM 0 HB ILE A 363 -0.464 -10.751 3.869 1.00 0.00 H new ATOM 0 HG12 ILE A 363 1.975 -10.496 3.930 1.00 0.00 H new ATOM 0 HG13 ILE A 363 1.514 -12.117 3.451 1.00 0.00 H new ATOM 0 HG21 ILE A 363 -0.580 -12.486 2.123 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -1.650 -11.112 1.757 1.00 0.00 H new ATOM 0 HG23 ILE A 363 -0.099 -11.285 0.901 1.00 0.00 H new ATOM 0 HD11 ILE A 363 3.379 -11.299 2.095 1.00 0.00 H new ATOM 0 HD12 ILE A 363 1.937 -11.552 1.084 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.404 -9.905 1.571 1.00 0.00 H new ATOM 295 N PHE A 364 -1.893 -8.674 1.174 1.00 0.00 N ATOM 296 CA PHE A 364 -3.266 -8.275 0.888 1.00 0.00 C ATOM 297 C PHE A 364 -3.911 -9.226 -0.117 1.00 0.00 C ATOM 298 O PHE A 364 -3.291 -9.612 -1.108 1.00 0.00 O ATOM 299 CB PHE A 364 -3.301 -6.844 0.347 1.00 0.00 C ATOM 300 CG PHE A 364 -2.834 -5.817 1.339 1.00 0.00 C ATOM 301 CD1 PHE A 364 -3.635 -5.453 2.409 1.00 0.00 C ATOM 302 CD2 PHE A 364 -1.594 -5.215 1.200 1.00 0.00 C ATOM 303 CE1 PHE A 364 -3.208 -4.509 3.323 1.00 0.00 C ATOM 304 CE2 PHE A 364 -1.161 -4.270 2.112 1.00 0.00 C ATOM 305 CZ PHE A 364 -1.970 -3.916 3.174 1.00 0.00 C ATOM 0 H PHE A 364 -1.354 -8.948 0.353 1.00 0.00 H new ATOM 0 HA PHE A 364 -3.832 -8.319 1.818 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -2.677 -6.786 -0.545 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.319 -6.605 0.040 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -4.605 -5.913 2.530 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -0.958 -5.487 0.370 1.00 0.00 H new ATOM 0 HE1 PHE A 364 -3.842 -4.235 4.153 1.00 0.00 H new ATOM 0 HE2 PHE A 364 -0.191 -3.809 1.994 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.635 -3.177 3.887 1.00 0.00 H new ATOM 315 N ARG A 365 -5.158 -9.598 0.148 1.00 0.00 N ATOM 316 CA ARG A 365 -5.887 -10.505 -0.731 1.00 0.00 C ATOM 317 C ARG A 365 -5.859 -10.006 -2.172 1.00 0.00 C ATOM 318 O ARG A 365 -5.484 -10.740 -3.087 1.00 0.00 O ATOM 319 CB ARG A 365 -7.335 -10.652 -0.259 1.00 0.00 C ATOM 320 CG ARG A 365 -8.145 -11.644 -1.079 1.00 0.00 C ATOM 321 CD ARG A 365 -9.255 -12.274 -0.253 1.00 0.00 C ATOM 322 NE ARG A 365 -10.398 -12.660 -1.076 1.00 0.00 N ATOM 323 CZ ARG A 365 -11.330 -11.806 -1.486 1.00 0.00 C ATOM 324 NH1 ARG A 365 -11.254 -10.525 -1.151 1.00 0.00 N ATOM 325 NH2 ARG A 365 -12.340 -12.233 -2.233 1.00 0.00 N ATOM 0 H ARG A 365 -5.685 -9.286 0.964 1.00 0.00 H new ATOM 0 HA ARG A 365 -5.398 -11.479 -0.693 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -7.338 -10.968 0.784 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -7.822 -9.678 -0.298 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -8.575 -11.138 -1.943 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -7.487 -12.424 -1.462 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -8.868 -13.152 0.265 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -9.581 -11.570 0.513 1.00 0.00 H new ATOM 0 HE ARG A 365 -10.486 -13.638 -1.351 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -10.479 -10.193 -0.577 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -11.971 -9.872 -1.467 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -12.402 -13.217 -2.493 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -13.055 -11.577 -2.547 1.00 0.00 H new ATOM 339 N ASP A 366 -6.257 -8.754 -2.367 1.00 0.00 N ATOM 340 CA ASP A 366 -6.277 -8.155 -3.697 1.00 0.00 C ATOM 341 C ASP A 366 -5.666 -6.758 -3.673 1.00 0.00 C ATOM 342 O ASP A 366 -5.202 -6.289 -2.634 1.00 0.00 O ATOM 343 CB ASP A 366 -7.709 -8.091 -4.229 1.00 0.00 C ATOM 344 CG ASP A 366 -8.200 -9.433 -4.736 1.00 0.00 C ATOM 345 OD1 ASP A 366 -7.353 -10.275 -5.099 1.00 0.00 O ATOM 346 OD2 ASP A 366 -9.431 -9.640 -4.770 1.00 0.00 O ATOM 0 H ASP A 366 -6.570 -8.133 -1.621 1.00 0.00 H new ATOM 0 HA ASP A 366 -5.680 -8.781 -4.360 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -8.372 -7.740 -3.438 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -7.761 -7.360 -5.036 1.00 0.00 H new ATOM 351 N VAL A 367 -5.669 -6.096 -4.826 1.00 0.00 N ATOM 352 CA VAL A 367 -5.115 -4.752 -4.938 1.00 0.00 C ATOM 353 C VAL A 367 -6.035 -3.724 -4.289 1.00 0.00 C ATOM 354 O VAL A 367 -5.588 -2.660 -3.859 1.00 0.00 O ATOM 355 CB VAL A 367 -4.883 -4.361 -6.410 1.00 0.00 C ATOM 356 CG1 VAL A 367 -4.261 -2.976 -6.503 1.00 0.00 C ATOM 357 CG2 VAL A 367 -4.010 -5.395 -7.104 1.00 0.00 C ATOM 0 H VAL A 367 -6.049 -6.469 -5.696 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.157 -4.759 -4.417 1.00 0.00 H new ATOM 0 HB VAL A 367 -5.847 -4.334 -6.917 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -4.104 -2.717 -7.550 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -4.928 -2.246 -6.044 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -3.304 -2.971 -5.981 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -3.856 -5.103 -8.143 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -3.047 -5.456 -6.598 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -4.501 -6.368 -7.069 1.00 0.00 H new ATOM 367 N TYR A 368 -7.321 -4.047 -4.222 1.00 0.00 N ATOM 368 CA TYR A 368 -8.305 -3.151 -3.627 1.00 0.00 C ATOM 369 C TYR A 368 -7.869 -2.712 -2.232 1.00 0.00 C ATOM 370 O TYR A 368 -8.095 -1.571 -1.828 1.00 0.00 O ATOM 371 CB TYR A 368 -9.671 -3.834 -3.555 1.00 0.00 C ATOM 372 CG TYR A 368 -10.802 -2.893 -3.205 1.00 0.00 C ATOM 373 CD1 TYR A 368 -11.346 -2.044 -4.161 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.326 -2.853 -1.919 1.00 0.00 C ATOM 375 CE1 TYR A 368 -12.378 -1.181 -3.846 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.360 -1.995 -1.595 1.00 0.00 C ATOM 377 CZ TYR A 368 -12.882 -1.161 -2.562 1.00 0.00 C ATOM 378 OH TYR A 368 -13.911 -0.305 -2.244 1.00 0.00 O ATOM 0 H TYR A 368 -7.707 -4.924 -4.573 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.382 -2.266 -4.259 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -9.884 -4.303 -4.516 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.630 -4.631 -2.813 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -10.955 -2.059 -5.168 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -10.918 -3.504 -1.159 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -12.788 -0.526 -4.601 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -12.757 -1.978 -0.591 1.00 0.00 H new ATOM 0 HH TYR A 368 -14.149 -0.416 -1.300 1.00 0.00 H new ATOM 388 N HIS A 369 -7.241 -3.627 -1.500 1.00 0.00 N ATOM 389 CA HIS A 369 -6.771 -3.336 -0.151 1.00 0.00 C ATOM 390 C HIS A 369 -5.450 -2.574 -0.188 1.00 0.00 C ATOM 391 O HIS A 369 -5.126 -1.826 0.736 1.00 0.00 O ATOM 392 CB HIS A 369 -6.605 -4.631 0.645 1.00 0.00 C ATOM 393 CG HIS A 369 -7.900 -5.319 0.948 1.00 0.00 C ATOM 394 ND1 HIS A 369 -8.108 -6.663 0.724 1.00 0.00 N ATOM 395 CD2 HIS A 369 -9.058 -4.840 1.461 1.00 0.00 C ATOM 396 CE1 HIS A 369 -9.338 -6.982 1.086 1.00 0.00 C ATOM 397 NE2 HIS A 369 -9.936 -5.894 1.537 1.00 0.00 N ATOM 0 H HIS A 369 -7.046 -4.576 -1.819 1.00 0.00 H new ATOM 0 HA HIS A 369 -7.517 -2.710 0.340 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -5.964 -5.312 0.085 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -6.093 -4.409 1.582 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -9.255 -3.820 1.755 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -9.780 -7.966 1.024 1.00 0.00 H new ATOM 0 HE2 HIS A 369 -10.894 -5.844 1.885 1.00 0.00 H new ATOM 405 N LEU A 370 -4.690 -2.769 -1.260 1.00 0.00 N ATOM 406 CA LEU A 370 -3.403 -2.101 -1.417 1.00 0.00 C ATOM 407 C LEU A 370 -3.593 -0.636 -1.795 1.00 0.00 C ATOM 408 O LEU A 370 -2.774 0.215 -1.450 1.00 0.00 O ATOM 409 CB LEU A 370 -2.566 -2.810 -2.483 1.00 0.00 C ATOM 410 CG LEU A 370 -1.249 -2.131 -2.864 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.265 -2.189 -1.706 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.654 -2.779 -4.105 1.00 0.00 C ATOM 0 H LEU A 370 -4.943 -3.384 -2.033 1.00 0.00 H new ATOM 0 HA LEU A 370 -2.879 -2.146 -0.462 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.344 -3.817 -2.131 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.172 -2.913 -3.383 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.454 -1.084 -3.088 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.666 -1.701 -1.995 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -0.689 -1.678 -0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.065 -3.230 -1.450 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.282 -2.283 -4.361 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.464 -3.834 -3.909 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -1.353 -2.685 -4.936 1.00 0.00 H new ATOM 424 N ASN A 371 -4.680 -0.348 -2.503 1.00 0.00 N ATOM 425 CA ASN A 371 -4.979 1.015 -2.926 1.00 0.00 C ATOM 426 C ASN A 371 -4.994 1.964 -1.731 1.00 0.00 C ATOM 427 O ASN A 371 -4.107 2.804 -1.581 1.00 0.00 O ATOM 428 CB ASN A 371 -6.327 1.064 -3.648 1.00 0.00 C ATOM 429 CG ASN A 371 -6.270 0.428 -5.023 1.00 0.00 C ATOM 430 OD1 ASN A 371 -5.250 0.498 -5.710 1.00 0.00 O ATOM 431 ND2 ASN A 371 -7.368 -0.197 -5.432 1.00 0.00 N ATOM 0 H ASN A 371 -5.369 -1.041 -2.796 1.00 0.00 H new ATOM 0 HA ASN A 371 -4.196 1.336 -3.613 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -7.078 0.553 -3.045 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.647 2.101 -3.744 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -7.389 -0.644 -6.349 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -8.190 -0.230 -4.829 1.00 0.00 H new ATOM 438 N ARG A 372 -6.008 1.823 -0.883 1.00 0.00 N ATOM 439 CA ARG A 372 -6.140 2.667 0.298 1.00 0.00 C ATOM 440 C ARG A 372 -4.921 2.526 1.206 1.00 0.00 C ATOM 441 O ARG A 372 -4.587 3.440 1.960 1.00 0.00 O ATOM 442 CB ARG A 372 -7.410 2.306 1.070 1.00 0.00 C ATOM 443 CG ARG A 372 -7.748 3.289 2.179 1.00 0.00 C ATOM 444 CD ARG A 372 -9.220 3.218 2.556 1.00 0.00 C ATOM 445 NE ARG A 372 -9.515 3.990 3.760 1.00 0.00 N ATOM 446 CZ ARG A 372 -10.707 4.012 4.345 1.00 0.00 C ATOM 447 NH1 ARG A 372 -11.710 3.308 3.840 1.00 0.00 N ATOM 448 NH2 ARG A 372 -10.897 4.739 5.439 1.00 0.00 N ATOM 0 H ARG A 372 -6.750 1.132 -0.992 1.00 0.00 H new ATOM 0 HA ARG A 372 -6.207 3.704 -0.032 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -8.247 2.255 0.373 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -7.293 1.311 1.501 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -7.136 3.075 3.055 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -7.502 4.301 1.857 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -9.824 3.591 1.729 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -9.504 2.178 2.714 1.00 0.00 H new ATOM 0 HE ARG A 372 -8.764 4.543 4.174 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -11.567 2.747 3.000 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -12.624 3.327 4.291 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -10.127 5.281 5.831 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -11.813 4.755 5.888 1.00 0.00 H new ATOM 462 N HIS A 373 -4.262 1.374 1.128 1.00 0.00 N ATOM 463 CA HIS A 373 -3.081 1.113 1.942 1.00 0.00 C ATOM 464 C HIS A 373 -1.924 2.018 1.528 1.00 0.00 C ATOM 465 O HIS A 373 -1.254 2.613 2.373 1.00 0.00 O ATOM 466 CB HIS A 373 -2.665 -0.354 1.820 1.00 0.00 C ATOM 467 CG HIS A 373 -1.398 -0.680 2.550 1.00 0.00 C ATOM 468 ND1 HIS A 373 -1.298 -0.669 3.925 1.00 0.00 N ATOM 469 CD2 HIS A 373 -0.175 -1.029 2.087 1.00 0.00 C ATOM 470 CE1 HIS A 373 -0.067 -0.996 4.276 1.00 0.00 C ATOM 471 NE2 HIS A 373 0.634 -1.220 3.180 1.00 0.00 N ATOM 0 H HIS A 373 -4.526 0.607 0.510 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.332 1.327 2.981 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -3.468 -0.984 2.203 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -2.541 -0.602 0.766 1.00 0.00 H new ATOM 0 HD2 HIS A 373 0.111 -1.137 1.051 1.00 0.00 H new ATOM 0 HE1 HIS A 373 0.303 -1.068 5.288 1.00 0.00 H new ATOM 0 HE2 HIS A 373 1.617 -1.491 3.150 1.00 0.00 H new ATOM 479 N LYS A 374 -1.695 2.116 0.223 1.00 0.00 N ATOM 480 CA LYS A 374 -0.620 2.949 -0.304 1.00 0.00 C ATOM 481 C LYS A 374 -0.867 4.420 0.011 1.00 0.00 C ATOM 482 O LYS A 374 0.071 5.175 0.275 1.00 0.00 O ATOM 483 CB LYS A 374 -0.492 2.755 -1.817 1.00 0.00 C ATOM 484 CG LYS A 374 0.450 1.629 -2.209 1.00 0.00 C ATOM 485 CD LYS A 374 0.076 1.033 -3.555 1.00 0.00 C ATOM 486 CE LYS A 374 0.375 1.996 -4.694 1.00 0.00 C ATOM 487 NZ LYS A 374 1.833 2.265 -4.825 1.00 0.00 N ATOM 0 H LYS A 374 -2.239 1.629 -0.489 1.00 0.00 H new ATOM 0 HA LYS A 374 0.310 2.644 0.176 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -1.479 2.553 -2.234 1.00 0.00 H new ATOM 0 HB3 LYS A 374 -0.140 3.684 -2.265 1.00 0.00 H new ATOM 0 HG2 LYS A 374 1.472 2.005 -2.248 1.00 0.00 H new ATOM 0 HG3 LYS A 374 0.426 0.851 -1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 374 0.626 0.105 -3.708 1.00 0.00 H new ATOM 0 HD3 LYS A 374 -0.984 0.780 -3.560 1.00 0.00 H new ATOM 0 HE2 LYS A 374 -0.003 1.582 -5.629 1.00 0.00 H new ATOM 0 HE3 LYS A 374 -0.153 2.934 -4.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 2.030 2.662 -5.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 2.128 2.944 -4.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 2.362 1.377 -4.707 1.00 0.00 H new ATOM 501 N LEU A 375 -2.133 4.822 -0.016 1.00 0.00 N ATOM 502 CA LEU A 375 -2.503 6.204 0.269 1.00 0.00 C ATOM 503 C LEU A 375 -1.981 6.637 1.635 1.00 0.00 C ATOM 504 O LEU A 375 -1.741 7.821 1.872 1.00 0.00 O ATOM 505 CB LEU A 375 -4.023 6.367 0.215 1.00 0.00 C ATOM 506 CG LEU A 375 -4.646 6.393 -1.181 1.00 0.00 C ATOM 507 CD1 LEU A 375 -6.131 6.073 -1.108 1.00 0.00 C ATOM 508 CD2 LEU A 375 -4.422 7.746 -1.840 1.00 0.00 C ATOM 0 H LEU A 375 -2.920 4.211 -0.232 1.00 0.00 H new ATOM 0 HA LEU A 375 -2.049 6.840 -0.491 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.476 5.551 0.778 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -4.287 7.293 0.726 1.00 0.00 H new ATOM 0 HG LEU A 375 -4.160 5.630 -1.789 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -6.558 6.096 -2.111 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.269 5.081 -0.678 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.632 6.812 -0.483 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -4.872 7.746 -2.833 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -4.881 8.527 -1.233 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -3.352 7.936 -1.927 1.00 0.00 H new ATOM 520 N SER A 376 -1.806 5.670 2.530 1.00 0.00 N ATOM 521 CA SER A 376 -1.315 5.951 3.873 1.00 0.00 C ATOM 522 C SER A 376 0.192 6.189 3.861 1.00 0.00 C ATOM 523 O SER A 376 0.696 7.089 4.533 1.00 0.00 O ATOM 524 CB SER A 376 -1.653 4.794 4.816 1.00 0.00 C ATOM 525 OG SER A 376 -1.560 5.197 6.171 1.00 0.00 O ATOM 0 H SER A 376 -1.997 4.685 2.349 1.00 0.00 H new ATOM 0 HA SER A 376 -1.806 6.856 4.231 1.00 0.00 H new ATOM 0 HB2 SER A 376 -2.661 4.434 4.609 1.00 0.00 H new ATOM 0 HB3 SER A 376 -0.974 3.961 4.633 1.00 0.00 H new ATOM 0 HG SER A 376 -1.782 4.441 6.753 1.00 0.00 H new ATOM 531 N HIS A 377 0.908 5.373 3.093 1.00 0.00 N ATOM 532 CA HIS A 377 2.358 5.494 2.992 1.00 0.00 C ATOM 533 C HIS A 377 2.758 6.909 2.585 1.00 0.00 C ATOM 534 O HIS A 377 2.077 7.552 1.786 1.00 0.00 O ATOM 535 CB HIS A 377 2.905 4.486 1.981 1.00 0.00 C ATOM 536 CG HIS A 377 3.001 3.091 2.518 1.00 0.00 C ATOM 537 ND1 HIS A 377 3.228 2.811 3.849 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.899 1.894 1.895 1.00 0.00 C ATOM 539 CE1 HIS A 377 3.262 1.502 4.022 1.00 0.00 C ATOM 540 NE2 HIS A 377 3.064 0.922 2.851 1.00 0.00 N ATOM 0 H HIS A 377 0.508 4.621 2.532 1.00 0.00 H new ATOM 0 HA HIS A 377 2.785 5.283 3.972 1.00 0.00 H new ATOM 0 HB2 HIS A 377 2.264 4.484 1.099 1.00 0.00 H new ATOM 0 HB3 HIS A 377 3.894 4.810 1.656 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.721 1.733 0.842 1.00 0.00 H new ATOM 0 HE1 HIS A 377 3.424 0.992 4.960 1.00 0.00 H new ATOM 0 HE2 HIS A 377 3.038 -0.084 2.684 1.00 0.00 H new