USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 355 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 30 HIS : no HD1:sc= -1.7 K(o=-4.5,f=-5.1) USER MOD Set 1.2: A 33 ASN : amide:sc= -2.79 K(o=-4.5,f=-5.2!) USER MOD Single : A 16 THR OG1 : rot 180:sc=-0.00106 USER MOD Single : A 18 HIS : no HD1:sc= -0.0125 X(o=-0.012,f=-0.33) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 153:sc= -0.351 (180deg=-1.44!) USER MOD Single : A 29 GLN : amide:sc= -0.603 K(o=-0.6,f=-1.9) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -176:sc= -2.9! (180deg=-3.27!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 CYS SG : rot 118:sc= -2.63! USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -153:sc= -0.143 USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 15 -1.727 1.970 1.205 1.00 0.00 N ATOM 187 CA TRP A 15 -1.786 0.962 0.152 1.00 0.00 C ATOM 188 C TRP A 15 -1.887 1.615 -1.222 1.00 0.00 C ATOM 189 O TRP A 15 -2.757 2.455 -1.459 1.00 0.00 O ATOM 190 CB TRP A 15 -2.977 0.030 0.376 1.00 0.00 C ATOM 191 CG TRP A 15 -2.705 -1.052 1.377 1.00 0.00 C ATOM 192 CD1 TRP A 15 -2.625 -0.912 2.733 1.00 0.00 C ATOM 193 CD2 TRP A 15 -2.477 -2.438 1.100 1.00 0.00 C ATOM 194 NE1 TRP A 15 -2.360 -2.127 3.316 1.00 0.00 N ATOM 195 CE2 TRP A 15 -2.265 -3.080 2.336 1.00 0.00 C ATOM 196 CE3 TRP A 15 -2.432 -3.199 -0.070 1.00 0.00 C ATOM 197 CZ2 TRP A 15 -2.011 -4.445 2.432 1.00 0.00 C ATOM 198 CZ3 TRP A 15 -2.180 -4.556 0.026 1.00 0.00 C ATOM 199 CH2 TRP A 15 -1.973 -5.167 1.269 1.00 0.00 C ATOM 0 HA TRP A 15 -0.866 0.379 0.190 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.831 0.618 0.711 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.256 -0.426 -0.574 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.752 0.017 3.268 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.251 -2.293 4.317 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.591 -2.736 -1.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.850 -4.918 3.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -2.142 -5.154 -0.873 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -1.780 -6.229 1.311 1.00 0.00 H new ATOM 210 N THR A 16 -0.992 1.227 -2.125 1.00 0.00 N ATOM 211 CA THR A 16 -0.981 1.776 -3.475 1.00 0.00 C ATOM 212 C THR A 16 -1.833 0.935 -4.418 1.00 0.00 C ATOM 213 O THR A 16 -1.898 -0.287 -4.287 1.00 0.00 O ATOM 214 CB THR A 16 0.452 1.860 -4.035 1.00 0.00 C ATOM 215 OG1 THR A 16 1.076 0.574 -3.980 1.00 0.00 O ATOM 216 CG2 THR A 16 1.281 2.866 -3.249 1.00 0.00 C ATOM 0 H THR A 16 -0.265 0.534 -1.946 1.00 0.00 H new ATOM 0 HA THR A 16 -1.399 2.781 -3.411 1.00 0.00 H new ATOM 0 HB THR A 16 0.395 2.191 -5.072 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.986 0.636 -4.339 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.289 2.909 -3.662 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.819 3.851 -3.317 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.330 2.560 -2.204 1.00 0.00 H new ATOM 224 N ASP A 17 -2.485 1.596 -5.368 1.00 0.00 N ATOM 225 CA ASP A 17 -3.333 0.909 -6.335 1.00 0.00 C ATOM 226 C ASP A 17 -2.636 -0.332 -6.882 1.00 0.00 C ATOM 227 O ASP A 17 -3.288 -1.280 -7.324 1.00 0.00 O ATOM 228 CB ASP A 17 -3.701 1.851 -7.483 1.00 0.00 C ATOM 229 CG ASP A 17 -3.994 3.260 -7.005 1.00 0.00 C ATOM 230 OD1 ASP A 17 -4.659 3.404 -5.958 1.00 0.00 O ATOM 231 OD2 ASP A 17 -3.558 4.217 -7.678 1.00 0.00 O ATOM 0 H ASP A 17 -2.442 2.608 -5.489 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.245 0.597 -5.826 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.884 1.878 -8.203 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.574 1.459 -8.005 1.00 0.00 H new ATOM 236 N HIS A 18 -1.307 -0.321 -6.850 1.00 0.00 N ATOM 237 CA HIS A 18 -0.522 -1.447 -7.344 1.00 0.00 C ATOM 238 C HIS A 18 -0.359 -2.511 -6.263 1.00 0.00 C ATOM 239 O HIS A 18 -0.306 -3.705 -6.558 1.00 0.00 O ATOM 240 CB HIS A 18 0.852 -0.969 -7.817 1.00 0.00 C ATOM 241 CG HIS A 18 1.869 -2.065 -7.908 1.00 0.00 C ATOM 242 ND1 HIS A 18 2.723 -2.387 -6.875 1.00 0.00 N ATOM 243 CD2 HIS A 18 2.164 -2.917 -8.918 1.00 0.00 C ATOM 244 CE1 HIS A 18 3.501 -3.388 -7.246 1.00 0.00 C ATOM 245 NE2 HIS A 18 3.182 -3.729 -8.481 1.00 0.00 N ATOM 0 H HIS A 18 -0.752 0.454 -6.488 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.055 -1.888 -8.186 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.747 -0.500 -8.795 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.216 -0.202 -7.133 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.688 -2.952 -9.887 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.268 -3.849 -6.642 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.620 -4.474 -9.022 1.00 0.00 H new ATOM 253 N GLU A 19 -0.279 -2.070 -5.012 1.00 0.00 N ATOM 254 CA GLU A 19 -0.120 -2.986 -3.888 1.00 0.00 C ATOM 255 C GLU A 19 -1.430 -3.707 -3.586 1.00 0.00 C ATOM 256 O GLU A 19 -1.438 -4.894 -3.256 1.00 0.00 O ATOM 257 CB GLU A 19 0.356 -2.228 -2.647 1.00 0.00 C ATOM 258 CG GLU A 19 1.862 -2.035 -2.593 1.00 0.00 C ATOM 259 CD GLU A 19 2.289 -1.084 -1.491 1.00 0.00 C ATOM 260 OE1 GLU A 19 1.575 -0.086 -1.261 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.336 -1.339 -0.861 1.00 0.00 O ATOM 0 H GLU A 19 -0.322 -1.085 -4.751 1.00 0.00 H new ATOM 0 HA GLU A 19 0.630 -3.729 -4.160 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.128 -1.252 -2.620 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.035 -2.768 -1.756 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.343 -3.001 -2.441 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.210 -1.653 -3.553 1.00 0.00 H new ATOM 268 N LYS A 20 -2.538 -2.983 -3.699 1.00 0.00 N ATOM 269 CA LYS A 20 -3.855 -3.551 -3.439 1.00 0.00 C ATOM 270 C LYS A 20 -4.251 -4.532 -4.538 1.00 0.00 C ATOM 271 O LYS A 20 -5.173 -5.329 -4.368 1.00 0.00 O ATOM 272 CB LYS A 20 -4.901 -2.439 -3.331 1.00 0.00 C ATOM 273 CG LYS A 20 -4.839 -1.434 -4.468 1.00 0.00 C ATOM 274 CD LYS A 20 -6.184 -0.765 -4.696 1.00 0.00 C ATOM 275 CE LYS A 20 -6.532 0.188 -3.563 1.00 0.00 C ATOM 276 NZ LYS A 20 -6.003 1.559 -3.810 1.00 0.00 N ATOM 0 H LYS A 20 -2.550 -2.000 -3.970 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.810 -4.091 -2.493 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.894 -2.887 -3.307 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.765 -1.914 -2.385 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.088 -0.676 -4.244 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.522 -1.937 -5.382 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.165 -0.219 -5.639 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.960 -1.526 -4.784 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.615 0.232 -3.445 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.125 -0.196 -2.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.261 2.179 -3.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.967 1.521 -3.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.411 1.935 -4.689 1.00 0.00 H new ATOM 290 N GLU A 21 -3.548 -4.468 -5.664 1.00 0.00 N ATOM 291 CA GLU A 21 -3.827 -5.351 -6.790 1.00 0.00 C ATOM 292 C GLU A 21 -3.375 -6.777 -6.487 1.00 0.00 C ATOM 293 O GLU A 21 -4.190 -7.699 -6.433 1.00 0.00 O ATOM 294 CB GLU A 21 -3.129 -4.841 -8.052 1.00 0.00 C ATOM 295 CG GLU A 21 -3.905 -3.755 -8.779 1.00 0.00 C ATOM 296 CD GLU A 21 -4.897 -4.316 -9.779 1.00 0.00 C ATOM 297 OE1 GLU A 21 -5.484 -5.382 -9.498 1.00 0.00 O ATOM 298 OE2 GLU A 21 -5.088 -3.688 -10.841 1.00 0.00 O ATOM 0 H GLU A 21 -2.781 -3.814 -5.821 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.904 -5.356 -6.956 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.146 -4.455 -7.783 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.968 -5.678 -8.732 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.436 -3.144 -8.050 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.205 -3.098 -9.296 1.00 0.00 H new ATOM 305 N ILE A 22 -2.073 -6.951 -6.292 1.00 0.00 N ATOM 306 CA ILE A 22 -1.513 -8.264 -5.994 1.00 0.00 C ATOM 307 C ILE A 22 -2.283 -8.948 -4.871 1.00 0.00 C ATOM 308 O ILE A 22 -2.559 -10.146 -4.932 1.00 0.00 O ATOM 309 CB ILE A 22 -0.028 -8.165 -5.598 1.00 0.00 C ATOM 310 CG1 ILE A 22 0.816 -7.734 -6.799 1.00 0.00 C ATOM 311 CG2 ILE A 22 0.463 -9.497 -5.051 1.00 0.00 C ATOM 312 CD1 ILE A 22 0.869 -6.234 -6.992 1.00 0.00 C ATOM 0 H ILE A 22 -1.385 -6.199 -6.335 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.599 -8.858 -6.904 1.00 0.00 H new ATOM 0 HB ILE A 22 0.075 -7.412 -4.817 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.831 -8.112 -6.675 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.412 -8.194 -7.701 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.514 -9.412 -4.775 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.122 -9.767 -4.172 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.349 -10.268 -5.813 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.484 -6.000 -7.861 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.140 -5.851 -7.148 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.301 -5.768 -6.106 1.00 0.00 H new ATOM 324 N PHE A 23 -2.630 -8.178 -3.844 1.00 0.00 N ATOM 325 CA PHE A 23 -3.370 -8.709 -2.706 1.00 0.00 C ATOM 326 C PHE A 23 -4.592 -9.497 -3.171 1.00 0.00 C ATOM 327 O PHE A 23 -4.887 -10.573 -2.651 1.00 0.00 O ATOM 328 CB PHE A 23 -3.804 -7.573 -1.777 1.00 0.00 C ATOM 329 CG PHE A 23 -4.323 -8.049 -0.450 1.00 0.00 C ATOM 330 CD1 PHE A 23 -3.452 -8.504 0.526 1.00 0.00 C ATOM 331 CD2 PHE A 23 -5.682 -8.040 -0.180 1.00 0.00 C ATOM 332 CE1 PHE A 23 -3.927 -8.943 1.748 1.00 0.00 C ATOM 333 CE2 PHE A 23 -6.162 -8.476 1.041 1.00 0.00 C ATOM 334 CZ PHE A 23 -5.284 -8.930 2.005 1.00 0.00 C ATOM 0 H PHE A 23 -2.410 -7.184 -3.777 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.711 -9.384 -2.159 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.957 -6.908 -1.609 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.578 -6.986 -2.271 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.390 -8.516 0.330 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -6.374 -7.689 -0.931 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.238 -9.296 2.501 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.223 -8.461 1.241 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.658 -9.274 2.958 1.00 0.00 H new ATOM 344 N LYS A 24 -5.300 -8.951 -4.154 1.00 0.00 N ATOM 345 CA LYS A 24 -6.490 -9.601 -4.691 1.00 0.00 C ATOM 346 C LYS A 24 -6.110 -10.757 -5.612 1.00 0.00 C ATOM 347 O LYS A 24 -6.672 -11.849 -5.517 1.00 0.00 O ATOM 348 CB LYS A 24 -7.348 -8.589 -5.454 1.00 0.00 C ATOM 349 CG LYS A 24 -8.745 -9.094 -5.773 1.00 0.00 C ATOM 350 CD LYS A 24 -9.406 -8.255 -6.855 1.00 0.00 C ATOM 351 CE LYS A 24 -8.890 -8.622 -8.238 1.00 0.00 C ATOM 352 NZ LYS A 24 -9.350 -7.658 -9.275 1.00 0.00 N ATOM 0 H LYS A 24 -5.071 -8.060 -4.595 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.065 -9.999 -3.855 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.427 -7.675 -4.865 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.844 -8.327 -6.384 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.692 -10.133 -6.098 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.356 -9.073 -4.870 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.486 -8.398 -6.819 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.218 -7.199 -6.664 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.800 -8.648 -8.224 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.229 -9.625 -8.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.977 -7.943 -10.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.390 -7.652 -9.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.005 -6.705 -9.041 1.00 0.00 H new ATOM 366 N ASP A 25 -5.154 -10.510 -6.500 1.00 0.00 N ATOM 367 CA ASP A 25 -4.698 -11.531 -7.436 1.00 0.00 C ATOM 368 C ASP A 25 -4.533 -12.875 -6.735 1.00 0.00 C ATOM 369 O ASP A 25 -5.124 -13.877 -7.140 1.00 0.00 O ATOM 370 CB ASP A 25 -3.375 -11.111 -8.078 1.00 0.00 C ATOM 371 CG ASP A 25 -3.058 -11.908 -9.328 1.00 0.00 C ATOM 372 OD1 ASP A 25 -3.523 -11.511 -10.417 1.00 0.00 O ATOM 373 OD2 ASP A 25 -2.347 -12.929 -9.217 1.00 0.00 O ATOM 0 H ASP A 25 -4.680 -9.612 -6.592 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.453 -11.638 -8.215 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.416 -10.051 -8.328 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.568 -11.237 -7.356 1.00 0.00 H new ATOM 378 N LYS A 26 -3.723 -12.891 -5.681 1.00 0.00 N ATOM 379 CA LYS A 26 -3.479 -14.113 -4.922 1.00 0.00 C ATOM 380 C LYS A 26 -4.727 -14.535 -4.153 1.00 0.00 C ATOM 381 O LYS A 26 -5.162 -15.682 -4.238 1.00 0.00 O ATOM 382 CB LYS A 26 -2.313 -13.910 -3.952 1.00 0.00 C ATOM 383 CG LYS A 26 -0.956 -14.220 -4.559 1.00 0.00 C ATOM 384 CD LYS A 26 -0.405 -13.033 -5.330 1.00 0.00 C ATOM 385 CE LYS A 26 0.620 -13.467 -6.366 1.00 0.00 C ATOM 386 NZ LYS A 26 0.126 -14.604 -7.191 1.00 0.00 N ATOM 0 H LYS A 26 -3.225 -12.072 -5.333 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.224 -14.904 -5.627 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.318 -12.878 -3.602 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.464 -14.543 -3.078 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.258 -14.497 -3.769 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.042 -15.079 -5.225 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.223 -12.508 -5.824 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.054 -12.329 -4.636 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.860 -12.625 -7.015 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.544 -13.756 -5.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.588 -14.583 -8.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.349 -15.501 -6.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.904 -14.523 -7.313 1.00 0.00 H new ATOM 400 N PHE A 27 -5.300 -13.597 -3.405 1.00 0.00 N ATOM 401 CA PHE A 27 -6.499 -13.872 -2.621 1.00 0.00 C ATOM 402 C PHE A 27 -7.429 -14.825 -3.366 1.00 0.00 C ATOM 403 O PHE A 27 -7.966 -15.766 -2.783 1.00 0.00 O ATOM 404 CB PHE A 27 -7.234 -12.568 -2.301 1.00 0.00 C ATOM 405 CG PHE A 27 -8.327 -12.731 -1.284 1.00 0.00 C ATOM 406 CD1 PHE A 27 -8.027 -12.849 0.063 1.00 0.00 C ATOM 407 CD2 PHE A 27 -9.656 -12.769 -1.676 1.00 0.00 C ATOM 408 CE1 PHE A 27 -9.031 -12.997 1.001 1.00 0.00 C ATOM 409 CE2 PHE A 27 -10.664 -12.917 -0.742 1.00 0.00 C ATOM 410 CZ PHE A 27 -10.351 -13.033 0.598 1.00 0.00 C ATOM 0 H PHE A 27 -4.954 -12.641 -3.325 1.00 0.00 H new ATOM 0 HA PHE A 27 -6.193 -14.347 -1.689 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.515 -11.835 -1.936 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.660 -12.166 -3.220 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.996 -12.825 0.384 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -9.907 -12.682 -2.723 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.783 -13.084 2.049 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -11.696 -12.942 -1.060 1.00 0.00 H new ATOM 0 HZ PHE A 27 -11.137 -13.152 1.329 1.00 0.00 H new ATOM 420 N ILE A 28 -7.614 -14.571 -4.657 1.00 0.00 N ATOM 421 CA ILE A 28 -8.479 -15.406 -5.482 1.00 0.00 C ATOM 422 C ILE A 28 -8.011 -16.858 -5.475 1.00 0.00 C ATOM 423 O ILE A 28 -8.800 -17.772 -5.242 1.00 0.00 O ATOM 424 CB ILE A 28 -8.528 -14.901 -6.936 1.00 0.00 C ATOM 425 CG1 ILE A 28 -9.043 -13.462 -6.982 1.00 0.00 C ATOM 426 CG2 ILE A 28 -9.405 -15.811 -7.783 1.00 0.00 C ATOM 427 CD1 ILE A 28 -8.734 -12.750 -8.281 1.00 0.00 C ATOM 0 H ILE A 28 -7.177 -13.795 -5.154 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.479 -15.347 -5.052 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.518 -14.918 -7.345 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -10.122 -13.466 -6.827 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.604 -12.901 -6.157 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -9.430 -15.441 -8.808 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.998 -16.822 -7.772 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -10.416 -15.823 -7.377 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -9.129 -11.735 -8.242 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.655 -12.714 -8.428 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.196 -13.287 -9.109 1.00 0.00 H new ATOM 439 N GLN A 29 -6.722 -17.059 -5.731 1.00 0.00 N ATOM 440 CA GLN A 29 -6.149 -18.401 -5.753 1.00 0.00 C ATOM 441 C GLN A 29 -6.056 -18.976 -4.343 1.00 0.00 C ATOM 442 O GLN A 29 -6.682 -19.990 -4.032 1.00 0.00 O ATOM 443 CB GLN A 29 -4.763 -18.375 -6.399 1.00 0.00 C ATOM 444 CG GLN A 29 -4.795 -18.517 -7.912 1.00 0.00 C ATOM 445 CD GLN A 29 -5.528 -19.764 -8.366 1.00 0.00 C ATOM 446 OE1 GLN A 29 -5.709 -20.708 -7.594 1.00 0.00 O ATOM 447 NE2 GLN A 29 -5.955 -19.777 -9.623 1.00 0.00 N ATOM 0 H GLN A 29 -6.056 -16.312 -5.926 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.805 -19.040 -6.343 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.268 -17.439 -6.141 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.160 -19.180 -5.979 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.275 -17.640 -8.345 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.774 -18.542 -8.292 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.784 -18.974 -10.228 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -6.454 -20.590 -9.984 1.00 0.00 H new ATOM 456 N HIS A 30 -5.269 -18.321 -3.494 1.00 0.00 N ATOM 457 CA HIS A 30 -5.094 -18.769 -2.116 1.00 0.00 C ATOM 458 C HIS A 30 -5.484 -17.667 -1.134 1.00 0.00 C ATOM 459 O HIS A 30 -4.638 -16.950 -0.602 1.00 0.00 O ATOM 460 CB HIS A 30 -3.644 -19.193 -1.876 1.00 0.00 C ATOM 461 CG HIS A 30 -3.497 -20.263 -0.839 1.00 0.00 C ATOM 462 ND1 HIS A 30 -4.200 -20.261 0.348 1.00 0.00 N ATOM 463 CD2 HIS A 30 -2.724 -21.374 -0.816 1.00 0.00 C ATOM 464 CE1 HIS A 30 -3.863 -21.324 1.057 1.00 0.00 C ATOM 465 NE2 HIS A 30 -2.970 -22.016 0.372 1.00 0.00 N ATOM 0 H HIS A 30 -4.744 -17.481 -3.735 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.747 -19.626 -1.952 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.218 -19.547 -2.815 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.065 -18.321 -1.571 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.041 -21.695 -1.588 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.252 -21.583 2.031 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.534 -22.886 0.677 1.00 0.00 H new ATOM 473 N PRO A 31 -6.795 -17.530 -0.889 1.00 0.00 N ATOM 474 CA PRO A 31 -7.327 -16.520 0.029 1.00 0.00 C ATOM 475 C PRO A 31 -6.987 -16.821 1.485 1.00 0.00 C ATOM 476 O PRO A 31 -6.648 -17.953 1.832 1.00 0.00 O ATOM 477 CB PRO A 31 -8.839 -16.597 -0.193 1.00 0.00 C ATOM 478 CG PRO A 31 -9.078 -17.983 -0.688 1.00 0.00 C ATOM 479 CD PRO A 31 -7.860 -18.351 -1.489 1.00 0.00 C ATOM 0 HA PRO A 31 -6.904 -15.534 -0.163 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.385 -16.407 0.731 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.171 -15.854 -0.919 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.223 -18.674 0.142 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.978 -18.029 -1.302 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.637 -19.415 -1.415 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.992 -18.126 -2.547 1.00 0.00 H new ATOM 487 N LYS A 32 -7.079 -15.804 2.333 1.00 0.00 N ATOM 488 CA LYS A 32 -6.783 -15.960 3.752 1.00 0.00 C ATOM 489 C LYS A 32 -5.389 -16.545 3.956 1.00 0.00 C ATOM 490 O LYS A 32 -5.156 -17.305 4.895 1.00 0.00 O ATOM 491 CB LYS A 32 -7.828 -16.860 4.416 1.00 0.00 C ATOM 492 CG LYS A 32 -9.200 -16.219 4.528 1.00 0.00 C ATOM 493 CD LYS A 32 -9.966 -16.747 5.729 1.00 0.00 C ATOM 494 CE LYS A 32 -11.047 -15.773 6.173 1.00 0.00 C ATOM 495 NZ LYS A 32 -11.587 -16.120 7.517 1.00 0.00 N ATOM 0 H LYS A 32 -7.357 -14.861 2.062 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.815 -14.974 4.215 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.914 -17.785 3.846 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.481 -17.131 5.413 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.092 -15.138 4.611 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.769 -16.413 3.619 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.419 -17.706 5.480 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.275 -16.926 6.553 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.639 -14.763 6.195 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.858 -15.773 5.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.321 -15.433 7.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.999 -17.074 7.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.818 -16.095 8.217 1.00 0.00 H new ATOM 509 N ASN A 33 -4.466 -16.186 3.070 1.00 0.00 N ATOM 510 CA ASN A 33 -3.095 -16.674 3.154 1.00 0.00 C ATOM 511 C ASN A 33 -2.099 -15.524 3.038 1.00 0.00 C ATOM 512 O ASN A 33 -1.614 -15.217 1.949 1.00 0.00 O ATOM 513 CB ASN A 33 -2.831 -17.705 2.055 1.00 0.00 C ATOM 514 CG ASN A 33 -1.444 -18.312 2.152 1.00 0.00 C ATOM 515 OD1 ASN A 33 -0.651 -17.941 3.017 1.00 0.00 O ATOM 516 ND2 ASN A 33 -1.146 -19.250 1.261 1.00 0.00 N ATOM 0 H ASN A 33 -4.643 -15.559 2.285 1.00 0.00 H new ATOM 0 HA ASN A 33 -2.963 -17.147 4.127 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.577 -18.498 2.118 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.950 -17.232 1.080 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.228 -19.694 1.276 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.835 -19.526 0.561 1.00 0.00 H new ATOM 523 N PHE A 34 -1.797 -14.894 4.168 1.00 0.00 N ATOM 524 CA PHE A 34 -0.859 -13.778 4.193 1.00 0.00 C ATOM 525 C PHE A 34 0.569 -14.262 3.956 1.00 0.00 C ATOM 526 O PHE A 34 1.370 -13.576 3.322 1.00 0.00 O ATOM 527 CB PHE A 34 -0.945 -13.042 5.533 1.00 0.00 C ATOM 528 CG PHE A 34 -2.349 -12.887 6.043 1.00 0.00 C ATOM 529 CD1 PHE A 34 -3.306 -12.229 5.288 1.00 0.00 C ATOM 530 CD2 PHE A 34 -2.712 -13.401 7.278 1.00 0.00 C ATOM 531 CE1 PHE A 34 -4.599 -12.085 5.754 1.00 0.00 C ATOM 532 CE2 PHE A 34 -4.003 -13.260 7.749 1.00 0.00 C ATOM 533 CZ PHE A 34 -4.948 -12.601 6.987 1.00 0.00 C ATOM 0 H PHE A 34 -2.188 -15.137 5.078 1.00 0.00 H new ATOM 0 HA PHE A 34 -1.129 -13.091 3.391 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -0.356 -13.582 6.274 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -0.495 -12.055 5.426 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -3.038 -11.824 4.323 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -1.978 -13.917 7.879 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -5.335 -11.570 5.155 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -4.273 -13.665 8.713 1.00 0.00 H new ATOM 0 HZ PHE A 34 -5.957 -12.489 7.354 1.00 0.00 H new ATOM 543 N GLY A 35 0.879 -15.446 4.472 1.00 0.00 N ATOM 544 CA GLY A 35 2.209 -16.002 4.307 1.00 0.00 C ATOM 545 C GLY A 35 2.625 -16.090 2.851 1.00 0.00 C ATOM 546 O GLY A 35 3.793 -15.887 2.518 1.00 0.00 O ATOM 0 H GLY A 35 0.233 -16.031 5.002 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.926 -15.387 4.850 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.241 -16.997 4.752 1.00 0.00 H new ATOM 550 N LEU A 36 1.667 -16.394 1.982 1.00 0.00 N ATOM 551 CA LEU A 36 1.940 -16.508 0.553 1.00 0.00 C ATOM 552 C LEU A 36 1.960 -15.135 -0.110 1.00 0.00 C ATOM 553 O LEU A 36 2.969 -14.729 -0.686 1.00 0.00 O ATOM 554 CB LEU A 36 0.889 -17.396 -0.116 1.00 0.00 C ATOM 555 CG LEU A 36 0.922 -17.439 -1.644 1.00 0.00 C ATOM 556 CD1 LEU A 36 1.942 -18.459 -2.127 1.00 0.00 C ATOM 557 CD2 LEU A 36 -0.458 -17.758 -2.199 1.00 0.00 C ATOM 0 H LEU A 36 0.696 -16.566 2.241 1.00 0.00 H new ATOM 0 HA LEU A 36 2.923 -16.963 0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.009 -18.412 0.259 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.098 -17.055 0.197 1.00 0.00 H new ATOM 0 HG LEU A 36 1.220 -16.456 -2.010 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.952 -18.476 -3.217 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.931 -18.186 -1.760 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.675 -19.447 -1.751 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.415 -17.784 -3.288 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.785 -18.728 -1.825 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.164 -16.990 -1.882 1.00 0.00 H new ATOM 569 N ILE A 37 0.840 -14.425 -0.023 1.00 0.00 N ATOM 570 CA ILE A 37 0.731 -13.096 -0.611 1.00 0.00 C ATOM 571 C ILE A 37 1.939 -12.236 -0.255 1.00 0.00 C ATOM 572 O ILE A 37 2.602 -11.684 -1.132 1.00 0.00 O ATOM 573 CB ILE A 37 -0.551 -12.379 -0.149 1.00 0.00 C ATOM 574 CG1 ILE A 37 -1.787 -13.184 -0.557 1.00 0.00 C ATOM 575 CG2 ILE A 37 -0.610 -10.974 -0.729 1.00 0.00 C ATOM 576 CD1 ILE A 37 -3.030 -12.818 0.224 1.00 0.00 C ATOM 0 H ILE A 37 -0.005 -14.748 0.449 1.00 0.00 H new ATOM 0 HA ILE A 37 0.691 -13.232 -1.692 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.535 -12.301 0.938 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.977 -13.030 -1.619 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.581 -14.246 -0.420 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.522 -10.480 -0.394 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.256 -10.405 -0.392 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.607 -11.029 -1.818 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.867 -13.427 -0.117 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.859 -12.998 1.285 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.261 -11.764 0.068 1.00 0.00 H new ATOM 588 N ALA A 38 2.219 -12.127 1.040 1.00 0.00 N ATOM 589 CA ALA A 38 3.350 -11.339 1.513 1.00 0.00 C ATOM 590 C ALA A 38 4.639 -11.750 0.811 1.00 0.00 C ATOM 591 O ALA A 38 5.468 -10.906 0.469 1.00 0.00 O ATOM 592 CB ALA A 38 3.499 -11.480 3.020 1.00 0.00 C ATOM 0 H ALA A 38 1.678 -12.575 1.780 1.00 0.00 H new ATOM 0 HA ALA A 38 3.156 -10.293 1.275 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.348 -10.886 3.359 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.591 -11.128 3.510 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.665 -12.527 3.273 1.00 0.00 H new ATOM 598 N SER A 39 4.803 -13.052 0.600 1.00 0.00 N ATOM 599 CA SER A 39 5.994 -13.575 -0.058 1.00 0.00 C ATOM 600 C SER A 39 6.282 -12.813 -1.348 1.00 0.00 C ATOM 601 O SER A 39 7.436 -12.679 -1.758 1.00 0.00 O ATOM 602 CB SER A 39 5.822 -15.066 -0.360 1.00 0.00 C ATOM 603 OG SER A 39 7.078 -15.700 -0.529 1.00 0.00 O ATOM 0 H SER A 39 4.126 -13.764 0.875 1.00 0.00 H new ATOM 0 HA SER A 39 6.839 -13.443 0.617 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.276 -15.544 0.453 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.224 -15.191 -1.262 1.00 0.00 H new ATOM 0 HG SER A 39 6.941 -16.652 -0.719 1.00 0.00 H new ATOM 609 N TYR A 40 5.227 -12.318 -1.983 1.00 0.00 N ATOM 610 CA TYR A 40 5.364 -11.570 -3.227 1.00 0.00 C ATOM 611 C TYR A 40 5.699 -10.108 -2.951 1.00 0.00 C ATOM 612 O TYR A 40 6.607 -9.540 -3.561 1.00 0.00 O ATOM 613 CB TYR A 40 4.077 -11.664 -4.048 1.00 0.00 C ATOM 614 CG TYR A 40 3.945 -12.955 -4.823 1.00 0.00 C ATOM 615 CD1 TYR A 40 3.527 -14.125 -4.198 1.00 0.00 C ATOM 616 CD2 TYR A 40 4.238 -13.007 -6.180 1.00 0.00 C ATOM 617 CE1 TYR A 40 3.407 -15.306 -4.903 1.00 0.00 C ATOM 618 CE2 TYR A 40 4.119 -14.184 -6.893 1.00 0.00 C ATOM 619 CZ TYR A 40 3.703 -15.332 -6.249 1.00 0.00 C ATOM 620 OH TYR A 40 3.583 -16.507 -6.955 1.00 0.00 O ATOM 0 H TYR A 40 4.266 -12.421 -1.657 1.00 0.00 H new ATOM 0 HA TYR A 40 6.183 -12.010 -3.796 1.00 0.00 H new ATOM 0 HB2 TYR A 40 3.222 -11.562 -3.380 1.00 0.00 H new ATOM 0 HB3 TYR A 40 4.039 -10.827 -4.745 1.00 0.00 H new ATOM 0 HD1 TYR A 40 3.292 -14.109 -3.144 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.565 -12.111 -6.687 1.00 0.00 H new ATOM 0 HE1 TYR A 40 3.082 -16.206 -4.402 1.00 0.00 H new ATOM 0 HE2 TYR A 40 4.350 -14.206 -7.948 1.00 0.00 H new ATOM 0 HH TYR A 40 3.828 -16.353 -7.891 1.00 0.00 H new ATOM 630 N LEU A 41 4.961 -9.503 -2.027 1.00 0.00 N ATOM 631 CA LEU A 41 5.178 -8.106 -1.667 1.00 0.00 C ATOM 632 C LEU A 41 6.618 -7.878 -1.217 1.00 0.00 C ATOM 633 O LEU A 41 7.091 -8.511 -0.274 1.00 0.00 O ATOM 634 CB LEU A 41 4.212 -7.688 -0.557 1.00 0.00 C ATOM 635 CG LEU A 41 2.739 -8.028 -0.787 1.00 0.00 C ATOM 636 CD1 LEU A 41 2.031 -8.257 0.540 1.00 0.00 C ATOM 637 CD2 LEU A 41 2.054 -6.921 -1.576 1.00 0.00 C ATOM 0 H LEU A 41 4.207 -9.958 -1.513 1.00 0.00 H new ATOM 0 HA LEU A 41 4.991 -7.495 -2.550 1.00 0.00 H new ATOM 0 HB2 LEU A 41 4.532 -8.159 0.372 1.00 0.00 H new ATOM 0 HB3 LEU A 41 4.298 -6.611 -0.415 1.00 0.00 H new ATOM 0 HG LEU A 41 2.684 -8.949 -1.368 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.984 -8.498 0.357 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.506 -9.084 1.068 1.00 0.00 H new ATOM 0 HD13 LEU A 41 2.095 -7.354 1.147 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.006 -7.179 -1.731 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.119 -5.985 -1.021 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.546 -6.805 -2.542 1.00 0.00 H new ATOM 649 N GLU A 42 7.307 -6.966 -1.896 1.00 0.00 N ATOM 650 CA GLU A 42 8.692 -6.653 -1.564 1.00 0.00 C ATOM 651 C GLU A 42 8.770 -5.808 -0.296 1.00 0.00 C ATOM 652 O GLU A 42 9.695 -5.954 0.504 1.00 0.00 O ATOM 653 CB GLU A 42 9.364 -5.915 -2.724 1.00 0.00 C ATOM 654 CG GLU A 42 8.596 -4.690 -3.191 1.00 0.00 C ATOM 655 CD GLU A 42 9.416 -3.804 -4.110 1.00 0.00 C ATOM 656 OE1 GLU A 42 10.538 -3.422 -3.719 1.00 0.00 O ATOM 657 OE2 GLU A 42 8.934 -3.492 -5.219 1.00 0.00 O ATOM 0 H GLU A 42 6.929 -6.432 -2.678 1.00 0.00 H new ATOM 0 HA GLU A 42 9.217 -7.592 -1.387 1.00 0.00 H new ATOM 0 HB2 GLU A 42 10.366 -5.611 -2.419 1.00 0.00 H new ATOM 0 HB3 GLU A 42 9.480 -6.602 -3.562 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.692 -5.008 -3.710 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.278 -4.112 -2.323 1.00 0.00 H new ATOM 664 N ARG A 43 7.793 -4.924 -0.120 1.00 0.00 N ATOM 665 CA ARG A 43 7.752 -4.054 1.049 1.00 0.00 C ATOM 666 C ARG A 43 6.744 -4.568 2.074 1.00 0.00 C ATOM 667 O ARG A 43 7.117 -5.009 3.161 1.00 0.00 O ATOM 668 CB ARG A 43 7.392 -2.626 0.636 1.00 0.00 C ATOM 669 CG ARG A 43 8.537 -1.877 -0.026 1.00 0.00 C ATOM 670 CD ARG A 43 8.035 -0.686 -0.826 1.00 0.00 C ATOM 671 NE ARG A 43 9.020 -0.226 -1.800 1.00 0.00 N ATOM 672 CZ ARG A 43 10.109 0.463 -1.475 1.00 0.00 C ATOM 673 NH1 ARG A 43 10.350 0.770 -0.208 1.00 0.00 N ATOM 674 NH2 ARG A 43 10.959 0.846 -2.419 1.00 0.00 N ATOM 0 H ARG A 43 7.020 -4.792 -0.772 1.00 0.00 H new ATOM 0 HA ARG A 43 8.742 -4.054 1.506 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.545 -2.658 -0.049 1.00 0.00 H new ATOM 0 HB3 ARG A 43 7.068 -2.072 1.517 1.00 0.00 H new ATOM 0 HG2 ARG A 43 9.238 -1.536 0.735 1.00 0.00 H new ATOM 0 HG3 ARG A 43 9.084 -2.553 -0.683 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.115 -0.958 -1.342 1.00 0.00 H new ATOM 0 HD3 ARG A 43 7.789 0.130 -0.146 1.00 0.00 H new ATOM 0 HE ARG A 43 8.864 -0.445 -2.784 1.00 0.00 H new ATOM 0 HH11 ARG A 43 9.699 0.477 0.520 1.00 0.00 H new ATOM 0 HH12 ARG A 43 11.187 1.299 0.038 1.00 0.00 H new ATOM 0 HH21 ARG A 43 10.777 0.612 -3.395 1.00 0.00 H new ATOM 0 HH22 ARG A 43 11.795 1.375 -2.169 1.00 0.00 H new ATOM 688 N LYS A 44 5.465 -4.507 1.719 1.00 0.00 N ATOM 689 CA LYS A 44 4.402 -4.967 2.605 1.00 0.00 C ATOM 690 C LYS A 44 4.823 -6.229 3.351 1.00 0.00 C ATOM 691 O LYS A 44 5.700 -6.965 2.899 1.00 0.00 O ATOM 692 CB LYS A 44 3.124 -5.235 1.807 1.00 0.00 C ATOM 693 CG LYS A 44 1.851 -4.971 2.591 1.00 0.00 C ATOM 694 CD LYS A 44 1.406 -3.524 2.462 1.00 0.00 C ATOM 695 CE LYS A 44 0.809 -3.244 1.092 1.00 0.00 C ATOM 696 NZ LYS A 44 0.782 -1.787 0.785 1.00 0.00 N ATOM 0 H LYS A 44 5.139 -4.143 0.823 1.00 0.00 H new ATOM 0 HA LYS A 44 4.208 -4.182 3.336 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.126 -4.611 0.913 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.126 -6.272 1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.059 -5.629 2.233 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.014 -5.210 3.642 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.670 -3.299 3.234 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.257 -2.864 2.631 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.389 -3.765 0.330 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -0.205 -3.643 1.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 0.307 -1.633 -0.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.265 -1.284 1.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.756 -1.425 0.733 1.00 0.00 H new ATOM 710 N SER A 45 4.192 -6.473 4.495 1.00 0.00 N ATOM 711 CA SER A 45 4.503 -7.645 5.305 1.00 0.00 C ATOM 712 C SER A 45 3.233 -8.413 5.659 1.00 0.00 C ATOM 713 O SER A 45 2.121 -7.925 5.457 1.00 0.00 O ATOM 714 CB SER A 45 5.234 -7.229 6.583 1.00 0.00 C ATOM 715 OG SER A 45 6.033 -6.080 6.362 1.00 0.00 O ATOM 0 H SER A 45 3.462 -5.875 4.882 1.00 0.00 H new ATOM 0 HA SER A 45 5.151 -8.298 4.721 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.509 -7.025 7.371 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.861 -8.050 6.931 1.00 0.00 H new ATOM 0 HG SER A 45 6.488 -5.833 7.194 1.00 0.00 H new ATOM 721 N VAL A 46 3.407 -9.621 6.189 1.00 0.00 N ATOM 722 CA VAL A 46 2.277 -10.457 6.574 1.00 0.00 C ATOM 723 C VAL A 46 1.360 -9.727 7.550 1.00 0.00 C ATOM 724 O VAL A 46 0.172 -9.531 7.296 1.00 0.00 O ATOM 725 CB VAL A 46 2.747 -11.776 7.215 1.00 0.00 C ATOM 726 CG1 VAL A 46 1.759 -12.236 8.277 1.00 0.00 C ATOM 727 CG2 VAL A 46 2.936 -12.847 6.152 1.00 0.00 C ATOM 0 H VAL A 46 4.320 -10.041 6.361 1.00 0.00 H new ATOM 0 HA VAL A 46 1.725 -10.682 5.662 1.00 0.00 H new ATOM 0 HB VAL A 46 3.708 -11.602 7.698 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.108 -13.169 8.719 1.00 0.00 H new ATOM 0 HG12 VAL A 46 1.679 -11.475 9.053 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.782 -12.394 7.821 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.268 -13.772 6.623 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.990 -13.020 5.638 1.00 0.00 H new ATOM 0 HG23 VAL A 46 3.685 -12.517 5.432 1.00 0.00 H new ATOM 737 N PRO A 47 1.924 -9.316 8.695 1.00 0.00 N ATOM 738 CA PRO A 47 1.176 -8.601 9.733 1.00 0.00 C ATOM 739 C PRO A 47 0.789 -7.189 9.301 1.00 0.00 C ATOM 740 O PRO A 47 0.144 -6.455 10.050 1.00 0.00 O ATOM 741 CB PRO A 47 2.157 -8.549 10.906 1.00 0.00 C ATOM 742 CG PRO A 47 3.504 -8.643 10.278 1.00 0.00 C ATOM 743 CD PRO A 47 3.335 -9.514 9.064 1.00 0.00 C ATOM 0 HA PRO A 47 0.234 -9.095 9.969 1.00 0.00 H new ATOM 0 HB2 PRO A 47 2.048 -7.624 11.472 1.00 0.00 H new ATOM 0 HB3 PRO A 47 1.986 -9.371 11.602 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.875 -7.656 10.002 1.00 0.00 H new ATOM 0 HG3 PRO A 47 4.228 -9.074 10.970 1.00 0.00 H new ATOM 0 HD2 PRO A 47 4.006 -9.216 8.259 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.549 -10.559 9.287 1.00 0.00 H new ATOM 751 N ASP A 48 1.186 -6.817 8.089 1.00 0.00 N ATOM 752 CA ASP A 48 0.879 -5.494 7.557 1.00 0.00 C ATOM 753 C ASP A 48 -0.495 -5.480 6.895 1.00 0.00 C ATOM 754 O ASP A 48 -1.195 -4.467 6.917 1.00 0.00 O ATOM 755 CB ASP A 48 1.948 -5.066 6.550 1.00 0.00 C ATOM 756 CG ASP A 48 2.069 -3.559 6.441 1.00 0.00 C ATOM 757 OD1 ASP A 48 1.023 -2.877 6.453 1.00 0.00 O ATOM 758 OD2 ASP A 48 3.210 -3.060 6.342 1.00 0.00 O ATOM 0 H ASP A 48 1.721 -7.412 7.457 1.00 0.00 H new ATOM 0 HA ASP A 48 0.869 -4.788 8.388 1.00 0.00 H new ATOM 0 HB2 ASP A 48 2.910 -5.485 6.846 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.708 -5.480 5.571 1.00 0.00 H new ATOM 763 N CYS A 49 -0.874 -6.609 6.306 1.00 0.00 N ATOM 764 CA CYS A 49 -2.164 -6.727 5.636 1.00 0.00 C ATOM 765 C CYS A 49 -3.283 -6.956 6.647 1.00 0.00 C ATOM 766 O CYS A 49 -4.379 -6.412 6.510 1.00 0.00 O ATOM 767 CB CYS A 49 -2.133 -7.872 4.622 1.00 0.00 C ATOM 768 SG CYS A 49 -2.044 -9.517 5.368 1.00 0.00 S ATOM 0 H CYS A 49 -0.306 -7.456 6.279 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.360 -5.792 5.111 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.025 -7.815 3.999 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.275 -7.737 3.963 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.106 -10.196 5.049 1.00 0.00 H new ATOM 774 N VAL A 50 -3.000 -7.767 7.661 1.00 0.00 N ATOM 775 CA VAL A 50 -3.983 -8.070 8.695 1.00 0.00 C ATOM 776 C VAL A 50 -4.877 -6.867 8.972 1.00 0.00 C ATOM 777 O VAL A 50 -6.092 -7.004 9.124 1.00 0.00 O ATOM 778 CB VAL A 50 -3.302 -8.503 10.007 1.00 0.00 C ATOM 779 CG1 VAL A 50 -4.336 -8.710 11.102 1.00 0.00 C ATOM 780 CG2 VAL A 50 -2.482 -9.767 9.790 1.00 0.00 C ATOM 0 H VAL A 50 -2.098 -8.226 7.789 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.592 -8.893 8.322 1.00 0.00 H new ATOM 0 HB VAL A 50 -2.626 -7.709 10.324 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -3.836 -9.016 12.021 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -4.875 -7.778 11.274 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -5.039 -9.485 10.797 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -2.008 -10.059 10.727 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.135 -10.570 9.448 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -1.715 -9.579 9.039 1.00 0.00 H new ATOM 790 N LEU A 51 -4.269 -5.688 9.037 1.00 0.00 N ATOM 791 CA LEU A 51 -5.010 -4.458 9.296 1.00 0.00 C ATOM 792 C LEU A 51 -5.943 -4.129 8.134 1.00 0.00 C ATOM 793 O LEU A 51 -7.162 -4.080 8.299 1.00 0.00 O ATOM 794 CB LEU A 51 -4.043 -3.296 9.532 1.00 0.00 C ATOM 795 CG LEU A 51 -3.556 -3.110 10.970 1.00 0.00 C ATOM 796 CD1 LEU A 51 -2.342 -3.986 11.240 1.00 0.00 C ATOM 797 CD2 LEU A 51 -3.231 -1.648 11.238 1.00 0.00 C ATOM 0 H LEU A 51 -3.265 -5.557 8.914 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.613 -4.609 10.191 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.173 -3.437 8.890 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.529 -2.374 9.212 1.00 0.00 H new ATOM 0 HG LEU A 51 -4.355 -3.414 11.646 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.010 -3.840 12.268 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.608 -5.032 11.089 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.538 -3.714 10.557 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.886 -1.534 12.266 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.449 -1.318 10.554 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.125 -1.043 11.086 1.00 0.00 H new ATOM 809 N TYR A 52 -5.361 -3.908 6.961 1.00 0.00 N ATOM 810 CA TYR A 52 -6.140 -3.584 5.771 1.00 0.00 C ATOM 811 C TYR A 52 -7.445 -4.374 5.743 1.00 0.00 C ATOM 812 O TYR A 52 -8.531 -3.799 5.669 1.00 0.00 O ATOM 813 CB TYR A 52 -5.327 -3.875 4.509 1.00 0.00 C ATOM 814 CG TYR A 52 -6.080 -3.598 3.227 1.00 0.00 C ATOM 815 CD1 TYR A 52 -7.087 -4.450 2.791 1.00 0.00 C ATOM 816 CD2 TYR A 52 -5.783 -2.484 2.451 1.00 0.00 C ATOM 817 CE1 TYR A 52 -7.777 -4.200 1.620 1.00 0.00 C ATOM 818 CE2 TYR A 52 -6.468 -2.226 1.280 1.00 0.00 C ATOM 819 CZ TYR A 52 -7.463 -3.087 0.868 1.00 0.00 C ATOM 820 OH TYR A 52 -8.149 -2.835 -0.298 1.00 0.00 O ATOM 0 H TYR A 52 -4.353 -3.947 6.808 1.00 0.00 H new ATOM 0 HA TYR A 52 -6.380 -2.521 5.803 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -4.419 -3.272 4.525 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.016 -4.920 4.520 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -7.335 -5.323 3.377 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -5.003 -1.808 2.769 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -8.558 -4.872 1.295 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -6.226 -1.354 0.690 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.807 -2.013 -0.707 1.00 0.00 H new ATOM 830 N TYR A 53 -7.330 -5.696 5.802 1.00 0.00 N ATOM 831 CA TYR A 53 -8.499 -6.567 5.782 1.00 0.00 C ATOM 832 C TYR A 53 -9.626 -5.986 6.630 1.00 0.00 C ATOM 833 O TYR A 53 -10.776 -5.920 6.195 1.00 0.00 O ATOM 834 CB TYR A 53 -8.131 -7.963 6.289 1.00 0.00 C ATOM 835 CG TYR A 53 -9.326 -8.792 6.702 1.00 0.00 C ATOM 836 CD1 TYR A 53 -10.324 -9.109 5.789 1.00 0.00 C ATOM 837 CD2 TYR A 53 -9.457 -9.259 8.004 1.00 0.00 C ATOM 838 CE1 TYR A 53 -11.418 -9.866 6.162 1.00 0.00 C ATOM 839 CE2 TYR A 53 -10.546 -10.017 8.386 1.00 0.00 C ATOM 840 CZ TYR A 53 -11.525 -10.318 7.461 1.00 0.00 C ATOM 841 OH TYR A 53 -12.612 -11.073 7.836 1.00 0.00 O ATOM 0 H TYR A 53 -6.439 -6.188 5.864 1.00 0.00 H new ATOM 0 HA TYR A 53 -8.846 -6.642 4.752 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -7.585 -8.492 5.508 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -7.456 -7.865 7.139 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -10.243 -8.758 4.771 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -8.693 -9.025 8.731 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -12.186 -10.103 5.440 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -10.631 -10.372 9.402 1.00 0.00 H new ATOM 0 HH TYR A 53 -12.534 -11.311 8.783 1.00 0.00 H new ATOM 851 N TYR A 54 -9.287 -5.565 7.844 1.00 0.00 N ATOM 852 CA TYR A 54 -10.270 -4.991 8.756 1.00 0.00 C ATOM 853 C TYR A 54 -10.859 -3.706 8.182 1.00 0.00 C ATOM 854 O TYR A 54 -12.075 -3.581 8.028 1.00 0.00 O ATOM 855 CB TYR A 54 -9.630 -4.709 10.116 1.00 0.00 C ATOM 856 CG TYR A 54 -9.702 -5.878 11.073 1.00 0.00 C ATOM 857 CD1 TYR A 54 -8.714 -6.855 11.082 1.00 0.00 C ATOM 858 CD2 TYR A 54 -10.758 -6.005 11.967 1.00 0.00 C ATOM 859 CE1 TYR A 54 -8.776 -7.925 11.954 1.00 0.00 C ATOM 860 CE2 TYR A 54 -10.828 -7.071 12.843 1.00 0.00 C ATOM 861 CZ TYR A 54 -9.834 -8.028 12.833 1.00 0.00 C ATOM 862 OH TYR A 54 -9.901 -9.092 13.703 1.00 0.00 O ATOM 0 H TYR A 54 -8.340 -5.610 8.219 1.00 0.00 H new ATOM 0 HA TYR A 54 -11.076 -5.713 8.884 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -8.585 -4.436 9.967 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -10.123 -3.849 10.569 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -7.884 -6.777 10.396 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -11.537 -5.258 11.977 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -8.000 -8.677 11.947 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -11.656 -7.155 13.532 1.00 0.00 H new ATOM 0 HH TYR A 54 -10.708 -9.014 14.254 1.00 0.00 H new ATOM 872 N LEU A 55 -9.989 -2.752 7.868 1.00 0.00 N ATOM 873 CA LEU A 55 -10.422 -1.476 7.311 1.00 0.00 C ATOM 874 C LEU A 55 -11.488 -1.682 6.240 1.00 0.00 C ATOM 875 O LEU A 55 -12.553 -1.065 6.281 1.00 0.00 O ATOM 876 CB LEU A 55 -9.228 -0.725 6.719 1.00 0.00 C ATOM 877 CG LEU A 55 -8.289 -0.057 7.724 1.00 0.00 C ATOM 878 CD1 LEU A 55 -8.947 1.168 8.337 1.00 0.00 C ATOM 879 CD2 LEU A 55 -7.881 -1.044 8.809 1.00 0.00 C ATOM 0 H LEU A 55 -8.980 -2.838 7.990 1.00 0.00 H new ATOM 0 HA LEU A 55 -10.854 -0.884 8.118 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -8.646 -1.424 6.118 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -9.606 0.040 6.041 1.00 0.00 H new ATOM 0 HG LEU A 55 -7.392 0.264 7.196 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -8.264 1.630 9.050 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -9.189 1.883 7.551 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -9.861 0.871 8.851 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.213 -0.552 9.516 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -8.769 -1.395 9.334 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -7.368 -1.892 8.355 1.00 0.00 H new ATOM 891 N THR A 56 -11.197 -2.557 5.282 1.00 0.00 N ATOM 892 CA THR A 56 -12.131 -2.846 4.202 1.00 0.00 C ATOM 893 C THR A 56 -13.518 -3.167 4.745 1.00 0.00 C ATOM 894 O THR A 56 -14.499 -2.506 4.403 1.00 0.00 O ATOM 895 CB THR A 56 -11.644 -4.026 3.339 1.00 0.00 C ATOM 896 OG1 THR A 56 -10.264 -3.848 3.000 1.00 0.00 O ATOM 897 CG2 THR A 56 -12.472 -4.145 2.068 1.00 0.00 C ATOM 0 H THR A 56 -10.321 -3.078 5.233 1.00 0.00 H new ATOM 0 HA THR A 56 -12.185 -1.950 3.583 1.00 0.00 H new ATOM 0 HB THR A 56 -11.761 -4.943 3.917 1.00 0.00 H new ATOM 0 HG1 THR A 56 -10.074 -4.304 2.154 1.00 0.00 H new ATOM 0 HG21 THR A 56 -12.110 -4.985 1.475 1.00 0.00 H new ATOM 0 HG22 THR A 56 -13.517 -4.309 2.329 1.00 0.00 H new ATOM 0 HG23 THR A 56 -12.383 -3.226 1.488 1.00 0.00 H new