USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 453 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 Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -1.92 K(o=-1.9,f=-0.47) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.372 USER MOD Single : A 29 SER OG : rot 22:sc= 0.0314 USER MOD Single : A 31 GLN : amide:sc= -0.319 K(o=-0.32,f=-2.3!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-0.36) USER MOD Single : A 41 THR OG1 : rot 81:sc= 0.891 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.998 USER MOD Single : A 53 LYS NZ :NH3+ -174:sc= -1.2 (180deg=-1.32) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 160:sc= -0.0397 (180deg=-0.353) USER MOD Single : A 63 SER OG : rot 180:sc= 0.024 USER MOD Single : A 64 TYR OH : rot 142:sc= -1.25 USER MOD Single : A 66 HIS : no HD1:sc= -0.277 X(o=-0.28,f=0.021) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 224 N TYR A 13 -5.120 -8.719 0.714 1.00 0.00 N ATOM 225 CA TYR A 13 -3.881 -8.095 0.263 1.00 0.00 C ATOM 226 C TYR A 13 -3.720 -8.232 -1.248 1.00 0.00 C ATOM 227 O TYR A 13 -4.557 -8.833 -1.920 1.00 0.00 O ATOM 228 CB TYR A 13 -2.680 -8.722 0.974 1.00 0.00 C ATOM 229 CG TYR A 13 -2.713 -10.234 1.002 1.00 0.00 C ATOM 230 CD1 TYR A 13 -2.430 -10.976 -0.138 1.00 0.00 C ATOM 231 CD2 TYR A 13 -3.025 -10.919 2.169 1.00 0.00 C ATOM 232 CE1 TYR A 13 -2.459 -12.357 -0.116 1.00 0.00 C ATOM 233 CE2 TYR A 13 -3.055 -12.301 2.200 1.00 0.00 C ATOM 234 CZ TYR A 13 -2.771 -13.014 1.055 1.00 0.00 C ATOM 235 OH TYR A 13 -2.801 -14.390 1.081 1.00 0.00 O ATOM 0 HA TYR A 13 -3.928 -7.035 0.511 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.765 -8.396 0.479 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.639 -8.349 1.997 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.183 -10.465 -1.057 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.248 -10.363 3.068 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.238 -12.919 -1.012 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.299 -12.819 3.116 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.037 -14.695 1.982 1.00 0.00 H new ATOM 245 N GLY A 14 -2.636 -7.669 -1.775 1.00 0.00 N ATOM 246 CA GLY A 14 -2.385 -7.740 -3.201 1.00 0.00 C ATOM 247 C GLY A 14 -0.905 -7.765 -3.528 1.00 0.00 C ATOM 248 O GLY A 14 -0.095 -8.241 -2.732 1.00 0.00 O ATOM 0 H GLY A 14 -1.929 -7.166 -1.239 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.859 -8.634 -3.606 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.848 -6.884 -3.692 1.00 0.00 H new ATOM 252 N VAL A 15 -0.552 -7.252 -4.702 1.00 0.00 N ATOM 253 CA VAL A 15 0.841 -7.217 -5.132 1.00 0.00 C ATOM 254 C VAL A 15 1.221 -5.838 -5.660 1.00 0.00 C ATOM 255 O VAL A 15 0.393 -5.128 -6.230 1.00 0.00 O ATOM 256 CB VAL A 15 1.120 -8.267 -6.224 1.00 0.00 C ATOM 257 CG1 VAL A 15 2.602 -8.303 -6.570 1.00 0.00 C ATOM 258 CG2 VAL A 15 0.637 -9.639 -5.781 1.00 0.00 C ATOM 0 H VAL A 15 -1.211 -6.855 -5.372 1.00 0.00 H new ATOM 0 HA VAL A 15 1.446 -7.446 -4.255 1.00 0.00 H new ATOM 0 HB VAL A 15 0.569 -7.984 -7.121 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.777 -9.051 -7.343 1.00 0.00 H new ATOM 0 HG12 VAL A 15 2.914 -7.324 -6.935 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.177 -8.559 -5.680 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.842 -10.368 -6.565 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.157 -9.931 -4.869 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.436 -9.603 -5.591 1.00 0.00 H new ATOM 268 N ALA A 16 2.482 -5.468 -5.467 1.00 0.00 N ATOM 269 CA ALA A 16 2.982 -4.178 -5.923 1.00 0.00 C ATOM 270 C ALA A 16 4.163 -4.359 -6.869 1.00 0.00 C ATOM 271 O ALA A 16 5.229 -4.816 -6.458 1.00 0.00 O ATOM 272 CB ALA A 16 3.387 -3.322 -4.733 1.00 0.00 C ATOM 0 H ALA A 16 3.178 -6.046 -4.996 1.00 0.00 H new ATOM 0 HA ALA A 16 2.183 -3.673 -6.466 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.759 -2.360 -5.086 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.522 -3.162 -4.089 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.170 -3.829 -4.170 1.00 0.00 H new ATOM 278 N PHE A 17 3.975 -3.998 -8.134 1.00 0.00 N ATOM 279 CA PHE A 17 5.042 -4.127 -9.118 1.00 0.00 C ATOM 280 C PHE A 17 5.614 -2.763 -9.483 1.00 0.00 C ATOM 281 O PHE A 17 5.124 -2.092 -10.392 1.00 0.00 O ATOM 282 CB PHE A 17 4.528 -4.834 -10.374 1.00 0.00 C ATOM 283 CG PHE A 17 3.265 -4.240 -10.933 1.00 0.00 C ATOM 284 CD1 PHE A 17 2.030 -4.582 -10.406 1.00 0.00 C ATOM 285 CD2 PHE A 17 3.314 -3.342 -11.988 1.00 0.00 C ATOM 286 CE1 PHE A 17 0.867 -4.039 -10.919 1.00 0.00 C ATOM 287 CE2 PHE A 17 2.155 -2.796 -12.505 1.00 0.00 C ATOM 288 CZ PHE A 17 0.930 -3.144 -11.970 1.00 0.00 C ATOM 0 H PHE A 17 3.102 -3.617 -8.499 1.00 0.00 H new ATOM 0 HA PHE A 17 5.838 -4.726 -8.676 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.303 -4.802 -11.140 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.352 -5.884 -10.142 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.975 -5.281 -9.585 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.269 -3.066 -12.410 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.089 -4.314 -10.499 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.207 -2.097 -13.327 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.023 -2.717 -12.372 1.00 0.00 H new ATOM 298 N TYR A 18 6.662 -2.362 -8.772 1.00 0.00 N ATOM 299 CA TYR A 18 7.313 -1.083 -9.022 1.00 0.00 C ATOM 300 C TYR A 18 8.712 -1.055 -8.416 1.00 0.00 C ATOM 301 O TYR A 18 9.137 -2.006 -7.759 1.00 0.00 O ATOM 302 CB TYR A 18 6.473 0.062 -8.453 1.00 0.00 C ATOM 303 CG TYR A 18 6.362 1.251 -9.381 1.00 0.00 C ATOM 304 CD1 TYR A 18 5.500 1.228 -10.470 1.00 0.00 C ATOM 305 CD2 TYR A 18 7.120 2.395 -9.167 1.00 0.00 C ATOM 306 CE1 TYR A 18 5.397 2.312 -11.320 1.00 0.00 C ATOM 307 CE2 TYR A 18 7.023 3.484 -10.013 1.00 0.00 C ATOM 308 CZ TYR A 18 6.160 3.437 -11.088 1.00 0.00 C ATOM 309 OH TYR A 18 6.060 4.520 -11.932 1.00 0.00 O ATOM 0 H TYR A 18 7.079 -2.906 -8.017 1.00 0.00 H new ATOM 0 HA TYR A 18 7.403 -0.956 -10.101 1.00 0.00 H new ATOM 0 HB2 TYR A 18 5.473 -0.309 -8.230 1.00 0.00 H new ATOM 0 HB3 TYR A 18 6.910 0.388 -7.509 1.00 0.00 H new ATOM 0 HD1 TYR A 18 4.901 0.349 -10.655 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.796 2.434 -8.326 1.00 0.00 H new ATOM 0 HE1 TYR A 18 4.722 2.279 -12.162 1.00 0.00 H new ATOM 0 HE2 TYR A 18 7.619 4.366 -9.833 1.00 0.00 H new ATOM 0 HH TYR A 18 6.664 5.229 -11.627 1.00 0.00 H new ATOM 319 N ASN A 19 9.414 0.051 -8.628 1.00 0.00 N ATOM 320 CA ASN A 19 10.758 0.222 -8.092 1.00 0.00 C ATOM 321 C ASN A 19 10.789 1.392 -7.112 1.00 0.00 C ATOM 322 O ASN A 19 11.598 2.310 -7.246 1.00 0.00 O ATOM 323 CB ASN A 19 11.758 0.459 -9.226 1.00 0.00 C ATOM 324 CG ASN A 19 12.046 -0.804 -10.017 1.00 0.00 C ATOM 325 OD1 ASN A 19 13.095 -1.426 -9.853 1.00 0.00 O ATOM 326 ND2 ASN A 19 11.113 -1.186 -10.881 1.00 0.00 N ATOM 0 H ASN A 19 9.073 0.845 -9.169 1.00 0.00 H new ATOM 0 HA ASN A 19 11.040 -0.689 -7.563 1.00 0.00 H new ATOM 0 HB2 ASN A 19 11.367 1.224 -9.897 1.00 0.00 H new ATOM 0 HB3 ASN A 19 12.689 0.845 -8.811 1.00 0.00 H new ATOM 0 HD21 ASN A 19 11.251 -2.027 -11.442 1.00 0.00 H new ATOM 0 HD22 ASN A 19 10.258 -0.639 -10.984 1.00 0.00 H new ATOM 333 N TYR A 20 9.889 1.356 -6.132 1.00 0.00 N ATOM 334 CA TYR A 20 9.798 2.416 -5.134 1.00 0.00 C ATOM 335 C TYR A 20 10.859 2.254 -4.051 1.00 0.00 C ATOM 336 O TYR A 20 11.069 1.159 -3.529 1.00 0.00 O ATOM 337 CB TYR A 20 8.406 2.426 -4.499 1.00 0.00 C ATOM 338 CG TYR A 20 8.050 3.736 -3.830 1.00 0.00 C ATOM 339 CD1 TYR A 20 8.779 4.205 -2.745 1.00 0.00 C ATOM 340 CD2 TYR A 20 6.983 4.502 -4.285 1.00 0.00 C ATOM 341 CE1 TYR A 20 8.457 5.401 -2.132 1.00 0.00 C ATOM 342 CE2 TYR A 20 6.655 5.699 -3.676 1.00 0.00 C ATOM 343 CZ TYR A 20 7.394 6.144 -2.601 1.00 0.00 C ATOM 344 OH TYR A 20 7.070 7.334 -1.993 1.00 0.00 O ATOM 0 H TYR A 20 9.212 0.603 -6.009 1.00 0.00 H new ATOM 0 HA TYR A 20 9.972 3.365 -5.641 1.00 0.00 H new ATOM 0 HB2 TYR A 20 7.665 2.208 -5.268 1.00 0.00 H new ATOM 0 HB3 TYR A 20 8.347 1.625 -3.763 1.00 0.00 H new ATOM 0 HD1 TYR A 20 9.611 3.625 -2.374 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.401 4.157 -5.127 1.00 0.00 H new ATOM 0 HE1 TYR A 20 9.035 5.752 -1.290 1.00 0.00 H new ATOM 0 HE2 TYR A 20 5.823 6.283 -4.041 1.00 0.00 H new ATOM 0 HH TYR A 20 6.298 7.733 -2.445 1.00 0.00 H new ATOM 354 N ASP A 21 11.519 3.358 -3.714 1.00 0.00 N ATOM 355 CA ASP A 21 12.554 3.351 -2.688 1.00 0.00 C ATOM 356 C ASP A 21 12.283 4.432 -1.647 1.00 0.00 C ATOM 357 O ASP A 21 12.737 5.568 -1.782 1.00 0.00 O ATOM 358 CB ASP A 21 13.930 3.564 -3.319 1.00 0.00 C ATOM 359 CG ASP A 21 15.050 3.539 -2.297 1.00 0.00 C ATOM 360 OD1 ASP A 21 15.089 4.444 -1.438 1.00 0.00 O ATOM 361 OD2 ASP A 21 15.887 2.613 -2.356 1.00 0.00 O ATOM 0 H ASP A 21 11.354 4.271 -4.138 1.00 0.00 H new ATOM 0 HA ASP A 21 12.540 2.380 -2.194 1.00 0.00 H new ATOM 0 HB2 ASP A 21 14.107 2.790 -4.066 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.942 4.520 -3.842 1.00 0.00 H new ATOM 366 N ALA A 22 11.535 4.068 -0.613 1.00 0.00 N ATOM 367 CA ALA A 22 11.193 5.002 0.453 1.00 0.00 C ATOM 368 C ALA A 22 12.426 5.406 1.253 1.00 0.00 C ATOM 369 O ALA A 22 13.266 4.570 1.584 1.00 0.00 O ATOM 370 CB ALA A 22 10.143 4.391 1.369 1.00 0.00 C ATOM 0 H ALA A 22 11.153 3.130 -0.490 1.00 0.00 H new ATOM 0 HA ALA A 22 10.784 5.902 -0.005 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.896 5.098 2.161 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.246 4.163 0.793 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.534 3.474 1.810 1.00 0.00 H new ATOM 376 N ARG A 23 12.524 6.695 1.565 1.00 0.00 N ATOM 377 CA ARG A 23 13.652 7.213 2.331 1.00 0.00 C ATOM 378 C ARG A 23 13.182 7.787 3.664 1.00 0.00 C ATOM 379 O ARG A 23 13.795 8.710 4.203 1.00 0.00 O ATOM 380 CB ARG A 23 14.389 8.288 1.530 1.00 0.00 C ATOM 381 CG ARG A 23 15.115 7.746 0.310 1.00 0.00 C ATOM 382 CD ARG A 23 15.774 8.860 -0.486 1.00 0.00 C ATOM 383 NE ARG A 23 17.179 9.033 -0.126 1.00 0.00 N ATOM 384 CZ ARG A 23 18.022 9.822 -0.788 1.00 0.00 C ATOM 385 NH1 ARG A 23 17.607 10.512 -1.844 1.00 0.00 N ATOM 386 NH2 ARG A 23 19.284 9.923 -0.393 1.00 0.00 N ATOM 0 H ARG A 23 11.836 7.399 1.299 1.00 0.00 H new ATOM 0 HA ARG A 23 14.336 6.388 2.530 1.00 0.00 H new ATOM 0 HB2 ARG A 23 13.674 9.045 1.210 1.00 0.00 H new ATOM 0 HB3 ARG A 23 15.109 8.784 2.180 1.00 0.00 H new ATOM 0 HG2 ARG A 23 15.871 7.026 0.625 1.00 0.00 H new ATOM 0 HG3 ARG A 23 14.410 7.211 -0.326 1.00 0.00 H new ATOM 0 HD2 ARG A 23 15.697 8.639 -1.551 1.00 0.00 H new ATOM 0 HD3 ARG A 23 15.238 9.794 -0.315 1.00 0.00 H new ATOM 0 HE ARG A 23 17.535 8.519 0.680 1.00 0.00 H new ATOM 0 HH11 ARG A 23 16.637 10.439 -2.152 1.00 0.00 H new ATOM 0 HH12 ARG A 23 18.258 11.115 -2.347 1.00 0.00 H new ATOM 0 HH21 ARG A 23 19.608 9.396 0.418 1.00 0.00 H new ATOM 0 HH22 ARG A 23 19.930 10.528 -0.900 1.00 0.00 H new ATOM 400 N GLY A 24 12.092 7.238 4.189 1.00 0.00 N ATOM 401 CA GLY A 24 11.559 7.708 5.454 1.00 0.00 C ATOM 402 C GLY A 24 10.582 6.727 6.072 1.00 0.00 C ATOM 403 O GLY A 24 10.169 5.764 5.427 1.00 0.00 O ATOM 0 H GLY A 24 11.568 6.475 3.761 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.381 7.884 6.148 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.060 8.665 5.302 1.00 0.00 H new ATOM 407 N ALA A 25 10.213 6.972 7.325 1.00 0.00 N ATOM 408 CA ALA A 25 9.280 6.102 8.029 1.00 0.00 C ATOM 409 C ALA A 25 7.867 6.240 7.470 1.00 0.00 C ATOM 410 O ALA A 25 7.079 5.295 7.510 1.00 0.00 O ATOM 411 CB ALA A 25 9.292 6.413 9.519 1.00 0.00 C ATOM 0 H ALA A 25 10.546 7.765 7.873 1.00 0.00 H new ATOM 0 HA ALA A 25 9.601 5.071 7.880 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.591 5.756 10.033 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.295 6.255 9.916 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.999 7.451 9.676 1.00 0.00 H new ATOM 417 N ASP A 26 7.553 7.422 6.950 1.00 0.00 N ATOM 418 CA ASP A 26 6.234 7.682 6.384 1.00 0.00 C ATOM 419 C ASP A 26 6.016 6.873 5.110 1.00 0.00 C ATOM 420 O ASP A 26 4.911 6.400 4.845 1.00 0.00 O ATOM 421 CB ASP A 26 6.069 9.175 6.088 1.00 0.00 C ATOM 422 CG ASP A 26 5.784 9.984 7.339 1.00 0.00 C ATOM 423 OD1 ASP A 26 4.802 9.664 8.042 1.00 0.00 O ATOM 424 OD2 ASP A 26 6.543 10.938 7.613 1.00 0.00 O ATOM 0 H ASP A 26 8.193 8.215 6.909 1.00 0.00 H new ATOM 0 HA ASP A 26 5.487 7.377 7.117 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.976 9.551 5.614 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.256 9.314 5.376 1.00 0.00 H new ATOM 429 N GLU A 27 7.076 6.716 4.323 1.00 0.00 N ATOM 430 CA GLU A 27 6.997 5.964 3.076 1.00 0.00 C ATOM 431 C GLU A 27 7.388 4.505 3.293 1.00 0.00 C ATOM 432 O GLU A 27 7.681 4.091 4.415 1.00 0.00 O ATOM 433 CB GLU A 27 7.903 6.595 2.017 1.00 0.00 C ATOM 434 CG GLU A 27 7.288 7.806 1.335 1.00 0.00 C ATOM 435 CD GLU A 27 7.734 9.114 1.958 1.00 0.00 C ATOM 436 OE1 GLU A 27 7.632 9.247 3.196 1.00 0.00 O ATOM 437 OE2 GLU A 27 8.184 10.006 1.208 1.00 0.00 O ATOM 0 H GLU A 27 7.999 7.099 4.527 1.00 0.00 H new ATOM 0 HA GLU A 27 5.965 5.996 2.727 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.843 6.889 2.484 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.143 5.846 1.262 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.558 7.800 0.279 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.202 7.735 1.387 1.00 0.00 H new ATOM 444 N LEU A 28 7.388 3.731 2.212 1.00 0.00 N ATOM 445 CA LEU A 28 7.743 2.318 2.284 1.00 0.00 C ATOM 446 C LEU A 28 8.383 1.848 0.980 1.00 0.00 C ATOM 447 O LEU A 28 7.870 2.117 -0.106 1.00 0.00 O ATOM 448 CB LEU A 28 6.499 1.476 2.589 1.00 0.00 C ATOM 449 CG LEU A 28 6.633 0.534 3.787 1.00 0.00 C ATOM 450 CD1 LEU A 28 5.337 -0.226 4.016 1.00 0.00 C ATOM 451 CD2 LEU A 28 7.790 -0.432 3.577 1.00 0.00 C ATOM 0 H LEU A 28 7.146 4.058 1.277 1.00 0.00 H new ATOM 0 HA LEU A 28 8.468 2.191 3.088 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.659 2.147 2.766 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.254 0.885 1.707 1.00 0.00 H new ATOM 0 HG LEU A 28 6.840 1.132 4.674 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.452 -0.891 4.872 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.530 0.481 4.211 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.098 -0.814 3.130 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.871 -1.095 4.438 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.612 -1.024 2.679 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.717 0.130 3.463 1.00 0.00 H new ATOM 463 N SER A 29 9.504 1.145 1.097 1.00 0.00 N ATOM 464 CA SER A 29 10.211 0.637 -0.073 1.00 0.00 C ATOM 465 C SER A 29 9.451 -0.526 -0.699 1.00 0.00 C ATOM 466 O SER A 29 9.212 -1.545 -0.051 1.00 0.00 O ATOM 467 CB SER A 29 11.625 0.192 0.311 1.00 0.00 C ATOM 468 OG SER A 29 12.364 -0.197 -0.833 1.00 0.00 O ATOM 0 H SER A 29 9.942 0.914 1.989 1.00 0.00 H new ATOM 0 HA SER A 29 10.280 1.441 -0.805 1.00 0.00 H new ATOM 0 HB2 SER A 29 12.140 1.006 0.821 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.570 -0.640 1.013 1.00 0.00 H new ATOM 0 HG SER A 29 11.969 0.211 -1.632 1.00 0.00 H new ATOM 474 N LEU A 30 9.069 -0.367 -1.962 1.00 0.00 N ATOM 475 CA LEU A 30 8.331 -1.405 -2.672 1.00 0.00 C ATOM 476 C LEU A 30 9.088 -1.863 -3.915 1.00 0.00 C ATOM 477 O LEU A 30 9.636 -1.048 -4.658 1.00 0.00 O ATOM 478 CB LEU A 30 6.942 -0.896 -3.061 1.00 0.00 C ATOM 479 CG LEU A 30 5.813 -1.314 -2.116 1.00 0.00 C ATOM 480 CD1 LEU A 30 4.493 -0.704 -2.560 1.00 0.00 C ATOM 481 CD2 LEU A 30 5.708 -2.831 -2.048 1.00 0.00 C ATOM 0 H LEU A 30 9.258 0.470 -2.514 1.00 0.00 H new ATOM 0 HA LEU A 30 8.223 -2.259 -2.004 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.971 0.193 -3.110 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.708 -1.254 -4.064 1.00 0.00 H new ATOM 0 HG LEU A 30 6.043 -0.942 -1.118 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.702 -1.012 -1.877 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.574 0.383 -2.555 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.255 -1.045 -3.568 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.900 -3.110 -1.371 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.501 -3.226 -3.043 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.647 -3.245 -1.681 1.00 0.00 H new ATOM 493 N GLN A 31 9.107 -3.173 -4.135 1.00 0.00 N ATOM 494 CA GLN A 31 9.791 -3.747 -5.288 1.00 0.00 C ATOM 495 C GLN A 31 8.875 -4.709 -6.035 1.00 0.00 C ATOM 496 O GLN A 31 7.908 -5.223 -5.472 1.00 0.00 O ATOM 497 CB GLN A 31 11.062 -4.473 -4.845 1.00 0.00 C ATOM 498 CG GLN A 31 12.210 -3.537 -4.505 1.00 0.00 C ATOM 499 CD GLN A 31 12.911 -3.918 -3.216 1.00 0.00 C ATOM 500 OE1 GLN A 31 12.345 -4.610 -2.369 1.00 0.00 O ATOM 501 NE2 GLN A 31 14.150 -3.465 -3.059 1.00 0.00 N ATOM 0 H GLN A 31 8.656 -3.858 -3.529 1.00 0.00 H new ATOM 0 HA GLN A 31 10.064 -2.934 -5.961 1.00 0.00 H new ATOM 0 HB2 GLN A 31 10.835 -5.087 -3.974 1.00 0.00 H new ATOM 0 HB3 GLN A 31 11.379 -5.150 -5.638 1.00 0.00 H new ATOM 0 HG2 GLN A 31 12.932 -3.542 -5.322 1.00 0.00 H new ATOM 0 HG3 GLN A 31 11.831 -2.519 -4.421 1.00 0.00 H new ATOM 0 HE21 GLN A 31 14.581 -2.895 -3.787 1.00 0.00 H new ATOM 0 HE22 GLN A 31 14.671 -3.688 -2.211 1.00 0.00 H new ATOM 510 N ILE A 32 9.183 -4.947 -7.304 1.00 0.00 N ATOM 511 CA ILE A 32 8.384 -5.847 -8.127 1.00 0.00 C ATOM 512 C ILE A 32 8.506 -7.290 -7.648 1.00 0.00 C ATOM 513 O ILE A 32 9.601 -7.767 -7.351 1.00 0.00 O ATOM 514 CB ILE A 32 8.795 -5.763 -9.611 1.00 0.00 C ATOM 515 CG1 ILE A 32 8.766 -4.308 -10.082 1.00 0.00 C ATOM 516 CG2 ILE A 32 7.876 -6.622 -10.468 1.00 0.00 C ATOM 517 CD1 ILE A 32 9.768 -4.005 -11.175 1.00 0.00 C ATOM 0 H ILE A 32 9.980 -4.530 -7.785 1.00 0.00 H new ATOM 0 HA ILE A 32 7.346 -5.529 -8.030 1.00 0.00 H new ATOM 0 HB ILE A 32 9.811 -6.143 -9.715 1.00 0.00 H new ATOM 0 HG12 ILE A 32 7.765 -4.071 -10.443 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.961 -3.655 -9.231 1.00 0.00 H new ATOM 0 HG21 ILE A 32 8.181 -6.551 -11.512 1.00 0.00 H new ATOM 0 HG22 ILE A 32 7.939 -7.660 -10.142 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.849 -6.271 -10.365 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.690 -2.955 -11.459 1.00 0.00 H new ATOM 0 HD12 ILE A 32 10.775 -4.209 -10.812 1.00 0.00 H new ATOM 0 HD13 ILE A 32 9.561 -4.632 -12.042 1.00 0.00 H new ATOM 529 N GLY A 33 7.370 -7.975 -7.571 1.00 0.00 N ATOM 530 CA GLY A 33 7.363 -9.356 -7.124 1.00 0.00 C ATOM 531 C GLY A 33 7.036 -9.493 -5.647 1.00 0.00 C ATOM 532 O GLY A 33 6.908 -10.605 -5.137 1.00 0.00 O ATOM 0 H GLY A 33 6.453 -7.598 -7.810 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.634 -9.918 -7.707 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.339 -9.801 -7.319 1.00 0.00 H new ATOM 536 N ASP A 34 6.903 -8.363 -4.957 1.00 0.00 N ATOM 537 CA ASP A 34 6.593 -8.370 -3.532 1.00 0.00 C ATOM 538 C ASP A 34 5.093 -8.220 -3.293 1.00 0.00 C ATOM 539 O ASP A 34 4.388 -7.590 -4.079 1.00 0.00 O ATOM 540 CB ASP A 34 7.342 -7.240 -2.823 1.00 0.00 C ATOM 541 CG ASP A 34 8.812 -7.554 -2.628 1.00 0.00 C ATOM 542 OD1 ASP A 34 9.124 -8.468 -1.834 1.00 0.00 O ATOM 543 OD2 ASP A 34 9.652 -6.888 -3.269 1.00 0.00 O ATOM 0 H ASP A 34 7.005 -7.432 -5.362 1.00 0.00 H new ATOM 0 HA ASP A 34 6.913 -9.329 -3.125 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.243 -6.322 -3.403 1.00 0.00 H new ATOM 0 HB3 ASP A 34 6.881 -7.055 -1.853 1.00 0.00 H new ATOM 548 N THR A 35 4.618 -8.798 -2.194 1.00 0.00 N ATOM 549 CA THR A 35 3.204 -8.723 -1.840 1.00 0.00 C ATOM 550 C THR A 35 2.994 -7.728 -0.705 1.00 0.00 C ATOM 551 O THR A 35 3.793 -7.661 0.230 1.00 0.00 O ATOM 552 CB THR A 35 2.682 -10.100 -1.430 1.00 0.00 C ATOM 553 OG1 THR A 35 2.934 -11.057 -2.445 1.00 0.00 O ATOM 554 CG2 THR A 35 1.196 -10.115 -1.147 1.00 0.00 C ATOM 0 H THR A 35 5.191 -9.323 -1.533 1.00 0.00 H new ATOM 0 HA THR A 35 2.649 -8.383 -2.714 1.00 0.00 H new ATOM 0 HB THR A 35 3.215 -10.348 -0.512 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.594 -11.931 -2.162 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.890 -11.122 -0.862 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.973 -9.424 -0.334 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.652 -9.810 -2.041 1.00 0.00 H new ATOM 562 N VAL A 36 1.920 -6.948 -0.792 1.00 0.00 N ATOM 563 CA VAL A 36 1.622 -5.953 0.230 1.00 0.00 C ATOM 564 C VAL A 36 0.183 -6.066 0.723 1.00 0.00 C ATOM 565 O VAL A 36 -0.743 -6.250 -0.067 1.00 0.00 O ATOM 566 CB VAL A 36 1.857 -4.524 -0.293 1.00 0.00 C ATOM 567 CG1 VAL A 36 3.330 -4.304 -0.602 1.00 0.00 C ATOM 568 CG2 VAL A 36 1.000 -4.256 -1.520 1.00 0.00 C ATOM 0 H VAL A 36 1.245 -6.986 -1.556 1.00 0.00 H new ATOM 0 HA VAL A 36 2.300 -6.151 1.060 1.00 0.00 H new ATOM 0 HB VAL A 36 1.564 -3.819 0.485 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.477 -3.289 -0.970 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.918 -4.450 0.304 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.653 -5.016 -1.362 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.180 -3.241 -1.875 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.257 -4.966 -2.306 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.053 -4.368 -1.260 1.00 0.00 H new ATOM 578 N HIS A 37 0.006 -5.943 2.034 1.00 0.00 N ATOM 579 CA HIS A 37 -1.318 -6.017 2.639 1.00 0.00 C ATOM 580 C HIS A 37 -1.840 -4.617 2.938 1.00 0.00 C ATOM 581 O HIS A 37 -1.350 -3.940 3.843 1.00 0.00 O ATOM 582 CB HIS A 37 -1.271 -6.846 3.925 1.00 0.00 C ATOM 583 CG HIS A 37 -2.593 -6.950 4.620 1.00 0.00 C ATOM 584 ND1 HIS A 37 -3.257 -8.145 4.805 1.00 0.00 N ATOM 585 CD2 HIS A 37 -3.378 -5.996 5.175 1.00 0.00 C ATOM 586 CE1 HIS A 37 -4.392 -7.922 5.445 1.00 0.00 C ATOM 587 NE2 HIS A 37 -4.489 -6.626 5.680 1.00 0.00 N ATOM 0 H HIS A 37 0.765 -5.791 2.699 1.00 0.00 H new ATOM 0 HA HIS A 37 -1.994 -6.502 1.935 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -0.915 -7.849 3.688 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -0.545 -6.403 4.607 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -3.169 -4.937 5.213 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.116 -8.672 5.727 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -5.264 -6.167 6.159 1.00 0.00 H new ATOM 596 N ILE A 38 -2.830 -4.185 2.164 1.00 0.00 N ATOM 597 CA ILE A 38 -3.414 -2.859 2.335 1.00 0.00 C ATOM 598 C ILE A 38 -4.354 -2.810 3.535 1.00 0.00 C ATOM 599 O ILE A 38 -5.254 -3.640 3.667 1.00 0.00 O ATOM 600 CB ILE A 38 -4.190 -2.421 1.076 1.00 0.00 C ATOM 601 CG1 ILE A 38 -3.330 -2.609 -0.175 1.00 0.00 C ATOM 602 CG2 ILE A 38 -4.638 -0.973 1.205 1.00 0.00 C ATOM 603 CD1 ILE A 38 -4.076 -3.237 -1.332 1.00 0.00 C ATOM 0 H ILE A 38 -3.245 -4.734 1.411 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.583 -2.174 2.504 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.077 -3.048 0.980 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.941 -1.640 -0.487 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.471 -3.232 0.074 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.184 -0.680 0.308 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.286 -0.869 2.075 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.765 -0.331 1.324 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.405 -3.340 -2.185 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.442 -4.220 -1.038 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.919 -2.603 -1.608 1.00 0.00 H new ATOM 615 N LEU A 39 -4.142 -1.824 4.402 1.00 0.00 N ATOM 616 CA LEU A 39 -4.973 -1.653 5.588 1.00 0.00 C ATOM 617 C LEU A 39 -5.802 -0.376 5.483 1.00 0.00 C ATOM 618 O LEU A 39 -6.906 -0.294 6.022 1.00 0.00 O ATOM 619 CB LEU A 39 -4.104 -1.612 6.847 1.00 0.00 C ATOM 620 CG LEU A 39 -3.189 -0.392 6.965 1.00 0.00 C ATOM 621 CD1 LEU A 39 -3.881 0.725 7.730 1.00 0.00 C ATOM 622 CD2 LEU A 39 -1.879 -0.774 7.639 1.00 0.00 C ATOM 0 H LEU A 39 -3.400 -1.131 4.305 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.651 -2.504 5.656 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.755 -1.644 7.720 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -3.489 -2.512 6.875 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.967 -0.029 5.961 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.214 1.584 7.803 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.791 1.016 7.205 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.135 0.377 8.731 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.239 0.105 7.715 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.083 -1.162 8.637 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -1.375 -1.539 7.048 1.00 0.00 H new ATOM 634 N GLU A 40 -5.263 0.617 4.780 1.00 0.00 N ATOM 635 CA GLU A 40 -5.949 1.890 4.596 1.00 0.00 C ATOM 636 C GLU A 40 -5.968 2.278 3.121 1.00 0.00 C ATOM 637 O GLU A 40 -5.232 1.712 2.313 1.00 0.00 O ATOM 638 CB GLU A 40 -5.268 2.985 5.417 1.00 0.00 C ATOM 639 CG GLU A 40 -5.769 3.069 6.850 1.00 0.00 C ATOM 640 CD GLU A 40 -7.011 3.927 6.985 1.00 0.00 C ATOM 641 OE1 GLU A 40 -7.286 4.724 6.064 1.00 0.00 O ATOM 642 OE2 GLU A 40 -7.710 3.802 8.012 1.00 0.00 O ATOM 0 H GLU A 40 -4.350 0.563 4.328 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.977 1.779 4.941 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.193 2.806 5.426 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.426 3.946 4.928 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.985 2.065 7.215 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.981 3.476 7.483 1.00 0.00 H new ATOM 649 N THR A 41 -6.810 3.247 2.774 1.00 0.00 N ATOM 650 CA THR A 41 -6.916 3.702 1.392 1.00 0.00 C ATOM 651 C THR A 41 -7.476 5.119 1.320 1.00 0.00 C ATOM 652 O THR A 41 -8.000 5.641 2.304 1.00 0.00 O ATOM 653 CB THR A 41 -7.804 2.752 0.589 1.00 0.00 C ATOM 654 OG1 THR A 41 -7.887 3.167 -0.763 1.00 0.00 O ATOM 655 CG2 THR A 41 -9.215 2.655 1.127 1.00 0.00 C ATOM 0 H THR A 41 -7.426 3.730 3.428 1.00 0.00 H new ATOM 0 HA THR A 41 -5.914 3.707 0.963 1.00 0.00 H new ATOM 0 HB THR A 41 -7.332 1.773 0.673 1.00 0.00 H new ATOM 0 HG1 THR A 41 -7.087 2.872 -1.246 1.00 0.00 H new ATOM 0 HG21 THR A 41 -9.792 1.965 0.512 1.00 0.00 H new ATOM 0 HG22 THR A 41 -9.189 2.291 2.154 1.00 0.00 H new ATOM 0 HG23 THR A 41 -9.682 3.640 1.103 1.00 0.00 H new ATOM 663 N TYR A 42 -7.364 5.737 0.146 1.00 0.00 N ATOM 664 CA TYR A 42 -7.862 7.093 -0.052 1.00 0.00 C ATOM 665 C TYR A 42 -7.727 7.527 -1.510 1.00 0.00 C ATOM 666 O TYR A 42 -7.474 8.697 -1.796 1.00 0.00 O ATOM 667 CB TYR A 42 -7.111 8.070 0.853 1.00 0.00 C ATOM 668 CG TYR A 42 -7.831 9.385 1.053 1.00 0.00 C ATOM 669 CD1 TYR A 42 -8.947 9.470 1.877 1.00 0.00 C ATOM 670 CD2 TYR A 42 -7.394 10.541 0.417 1.00 0.00 C ATOM 671 CE1 TYR A 42 -9.607 10.670 2.061 1.00 0.00 C ATOM 672 CE2 TYR A 42 -8.049 11.744 0.598 1.00 0.00 C ATOM 673 CZ TYR A 42 -9.155 11.804 1.420 1.00 0.00 C ATOM 674 OH TYR A 42 -9.809 13.001 1.601 1.00 0.00 O ATOM 0 H TYR A 42 -6.934 5.320 -0.680 1.00 0.00 H new ATOM 0 HA TYR A 42 -8.920 7.101 0.209 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -6.950 7.602 1.824 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.127 8.265 0.426 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -9.304 8.584 2.381 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -6.529 10.498 -0.229 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -10.473 10.719 2.704 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -7.696 12.634 0.098 1.00 0.00 H new ATOM 0 HH TYR A 42 -9.362 13.700 1.080 1.00 0.00 H new ATOM 684 N GLU A 43 -7.900 6.580 -2.430 1.00 0.00 N ATOM 685 CA GLU A 43 -7.800 6.870 -3.858 1.00 0.00 C ATOM 686 C GLU A 43 -6.381 7.276 -4.235 1.00 0.00 C ATOM 687 O GLU A 43 -5.963 8.409 -3.993 1.00 0.00 O ATOM 688 CB GLU A 43 -8.782 7.978 -4.248 1.00 0.00 C ATOM 689 CG GLU A 43 -9.321 7.843 -5.662 1.00 0.00 C ATOM 690 CD GLU A 43 -10.329 6.718 -5.796 1.00 0.00 C ATOM 691 OE1 GLU A 43 -11.165 6.559 -4.882 1.00 0.00 O ATOM 692 OE2 GLU A 43 -10.284 5.997 -6.814 1.00 0.00 O ATOM 0 H GLU A 43 -8.110 5.606 -2.212 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.054 5.961 -4.404 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.617 7.975 -3.548 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.286 8.943 -4.148 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.788 8.782 -5.960 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.492 7.667 -6.348 1.00 0.00 H new ATOM 699 N GLY A 44 -5.644 6.344 -4.828 1.00 0.00 N ATOM 700 CA GLY A 44 -4.277 6.624 -5.229 1.00 0.00 C ATOM 701 C GLY A 44 -3.387 6.943 -4.046 1.00 0.00 C ATOM 702 O GLY A 44 -2.513 7.806 -4.129 1.00 0.00 O ATOM 0 H GLY A 44 -5.968 5.400 -5.038 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.874 5.764 -5.763 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.269 7.463 -5.924 1.00 0.00 H new ATOM 706 N TRP A 45 -3.618 6.247 -2.940 1.00 0.00 N ATOM 707 CA TRP A 45 -2.843 6.454 -1.722 1.00 0.00 C ATOM 708 C TRP A 45 -3.308 5.490 -0.637 1.00 0.00 C ATOM 709 O TRP A 45 -4.250 5.783 0.100 1.00 0.00 O ATOM 710 CB TRP A 45 -3.002 7.901 -1.244 1.00 0.00 C ATOM 711 CG TRP A 45 -1.750 8.556 -0.716 1.00 0.00 C ATOM 712 CD1 TRP A 45 -1.700 9.749 -0.053 1.00 0.00 C ATOM 713 CD2 TRP A 45 -0.384 8.091 -0.799 1.00 0.00 C ATOM 714 NE1 TRP A 45 -0.406 10.058 0.280 1.00 0.00 N ATOM 715 CE2 TRP A 45 0.419 9.062 -0.163 1.00 0.00 C ATOM 716 CE3 TRP A 45 0.246 6.960 -1.340 1.00 0.00 C ATOM 717 CZ2 TRP A 45 1.801 8.939 -0.056 1.00 0.00 C ATOM 718 CZ3 TRP A 45 1.620 6.842 -1.231 1.00 0.00 C ATOM 719 CH2 TRP A 45 2.383 7.826 -0.594 1.00 0.00 C ATOM 0 H TRP A 45 -4.340 5.530 -2.861 1.00 0.00 H new ATOM 0 HA TRP A 45 -1.791 6.264 -1.933 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -3.381 8.499 -2.073 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -3.760 7.925 -0.461 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -2.559 10.363 0.177 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -0.107 10.896 0.778 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -0.333 6.193 -1.834 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 2.393 9.697 0.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.112 5.975 -1.645 1.00 0.00 H new ATOM 0 HH2 TRP A 45 3.454 7.704 -0.526 1.00 0.00 H new ATOM 730 N TYR A 46 -2.657 4.334 -0.550 1.00 0.00 N ATOM 731 CA TYR A 46 -3.027 3.328 0.440 1.00 0.00 C ATOM 732 C TYR A 46 -1.874 3.035 1.390 1.00 0.00 C ATOM 733 O TYR A 46 -0.712 3.296 1.078 1.00 0.00 O ATOM 734 CB TYR A 46 -3.459 2.028 -0.248 1.00 0.00 C ATOM 735 CG TYR A 46 -4.317 2.225 -1.480 1.00 0.00 C ATOM 736 CD1 TYR A 46 -5.194 3.298 -1.584 1.00 0.00 C ATOM 737 CD2 TYR A 46 -4.251 1.328 -2.539 1.00 0.00 C ATOM 738 CE1 TYR A 46 -5.979 3.472 -2.707 1.00 0.00 C ATOM 739 CE2 TYR A 46 -5.033 1.494 -3.665 1.00 0.00 C ATOM 740 CZ TYR A 46 -5.895 2.568 -3.745 1.00 0.00 C ATOM 741 OH TYR A 46 -6.676 2.737 -4.866 1.00 0.00 O ATOM 0 H TYR A 46 -1.875 4.071 -1.150 1.00 0.00 H new ATOM 0 HA TYR A 46 -3.861 3.730 1.016 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -2.568 1.466 -0.527 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.009 1.418 0.469 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -5.263 4.008 -0.773 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -3.577 0.487 -2.481 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.655 4.312 -2.772 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -4.970 0.787 -4.479 1.00 0.00 H new ATOM 0 HH TYR A 46 -6.495 2.014 -5.503 1.00 0.00 H new ATOM 751 N ARG A 47 -2.208 2.484 2.552 1.00 0.00 N ATOM 752 CA ARG A 47 -1.211 2.143 3.557 1.00 0.00 C ATOM 753 C ARG A 47 -1.293 0.663 3.913 1.00 0.00 C ATOM 754 O ARG A 47 -2.360 0.055 3.829 1.00 0.00 O ATOM 755 CB ARG A 47 -1.409 2.995 4.812 1.00 0.00 C ATOM 756 CG ARG A 47 -0.170 3.087 5.686 1.00 0.00 C ATOM 757 CD ARG A 47 -0.252 4.260 6.649 1.00 0.00 C ATOM 758 NE ARG A 47 1.050 4.886 6.862 1.00 0.00 N ATOM 759 CZ ARG A 47 1.292 5.790 7.809 1.00 0.00 C ATOM 760 NH1 ARG A 47 0.325 6.176 8.630 1.00 0.00 N ATOM 761 NH2 ARG A 47 2.506 6.310 7.933 1.00 0.00 N ATOM 0 H ARG A 47 -3.167 2.264 2.821 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.224 2.347 3.143 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.710 4.000 4.515 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.227 2.578 5.399 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.051 2.161 6.249 1.00 0.00 H new ATOM 0 HG3 ARG A 47 0.713 3.193 5.056 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -0.951 5.000 6.260 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.650 3.918 7.604 1.00 0.00 H new ATOM 0 HE ARG A 47 1.819 4.615 6.249 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -0.610 5.780 8.538 1.00 0.00 H new ATOM 0 HH12 ARG A 47 0.517 6.869 9.354 1.00 0.00 H new ATOM 0 HH21 ARG A 47 3.253 6.017 7.303 1.00 0.00 H new ATOM 0 HH22 ARG A 47 2.692 7.003 8.658 1.00 0.00 H new ATOM 775 N GLY A 48 -0.162 0.088 4.305 1.00 0.00 N ATOM 776 CA GLY A 48 -0.134 -1.317 4.662 1.00 0.00 C ATOM 777 C GLY A 48 1.262 -1.809 4.983 1.00 0.00 C ATOM 778 O GLY A 48 2.119 -1.034 5.410 1.00 0.00 O ATOM 0 H GLY A 48 0.734 0.569 4.382 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.780 -1.482 5.524 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.542 -1.905 3.840 1.00 0.00 H new ATOM 782 N TYR A 49 1.494 -3.101 4.775 1.00 0.00 N ATOM 783 CA TYR A 49 2.799 -3.694 5.045 1.00 0.00 C ATOM 784 C TYR A 49 3.019 -4.939 4.193 1.00 0.00 C ATOM 785 O TYR A 49 2.083 -5.688 3.915 1.00 0.00 O ATOM 786 CB TYR A 49 2.923 -4.050 6.528 1.00 0.00 C ATOM 787 CG TYR A 49 1.729 -4.797 7.075 1.00 0.00 C ATOM 788 CD1 TYR A 49 0.600 -4.116 7.517 1.00 0.00 C ATOM 789 CD2 TYR A 49 1.728 -6.185 7.151 1.00 0.00 C ATOM 790 CE1 TYR A 49 -0.493 -4.796 8.018 1.00 0.00 C ATOM 791 CE2 TYR A 49 0.638 -6.872 7.649 1.00 0.00 C ATOM 792 CZ TYR A 49 -0.470 -6.173 8.082 1.00 0.00 C ATOM 793 OH TYR A 49 -1.557 -6.854 8.581 1.00 0.00 O ATOM 0 H TYR A 49 0.797 -3.756 4.421 1.00 0.00 H new ATOM 0 HA TYR A 49 3.563 -2.960 4.788 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.817 -4.656 6.674 1.00 0.00 H new ATOM 0 HB3 TYR A 49 3.062 -3.134 7.102 1.00 0.00 H new ATOM 0 HD1 TYR A 49 0.577 -3.037 7.468 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.594 -6.736 6.815 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.362 -4.252 8.358 1.00 0.00 H new ATOM 0 HE2 TYR A 49 0.653 -7.951 7.699 1.00 0.00 H new ATOM 0 HH TYR A 49 -1.379 -7.817 8.556 1.00 0.00 H new ATOM 803 N THR A 50 4.265 -5.153 3.781 1.00 0.00 N ATOM 804 CA THR A 50 4.611 -6.307 2.960 1.00 0.00 C ATOM 805 C THR A 50 4.514 -7.597 3.767 1.00 0.00 C ATOM 806 O THR A 50 4.755 -7.605 4.975 1.00 0.00 O ATOM 807 CB THR A 50 6.023 -6.150 2.392 1.00 0.00 C ATOM 808 OG1 THR A 50 6.814 -5.334 3.237 1.00 0.00 O ATOM 809 CG2 THR A 50 6.046 -5.536 1.009 1.00 0.00 C ATOM 0 H THR A 50 5.051 -4.542 4.003 1.00 0.00 H new ATOM 0 HA THR A 50 3.900 -6.362 2.136 1.00 0.00 H new ATOM 0 HB THR A 50 6.425 -7.161 2.330 1.00 0.00 H new ATOM 0 HG1 THR A 50 7.714 -5.246 2.859 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.077 -5.453 0.665 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.484 -6.168 0.321 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.594 -4.545 1.043 1.00 0.00 H new ATOM 817 N LEU A 51 4.160 -8.686 3.093 1.00 0.00 N ATOM 818 CA LEU A 51 4.029 -9.983 3.747 1.00 0.00 C ATOM 819 C LEU A 51 5.335 -10.386 4.428 1.00 0.00 C ATOM 820 O LEU A 51 5.329 -11.099 5.431 1.00 0.00 O ATOM 821 CB LEU A 51 3.620 -11.051 2.732 1.00 0.00 C ATOM 822 CG LEU A 51 2.111 -11.213 2.536 1.00 0.00 C ATOM 823 CD1 LEU A 51 1.466 -11.764 3.799 1.00 0.00 C ATOM 824 CD2 LEU A 51 1.478 -9.886 2.147 1.00 0.00 C ATOM 0 H LEU A 51 3.958 -8.696 2.093 1.00 0.00 H new ATOM 0 HA LEU A 51 3.254 -9.899 4.509 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.072 -10.809 1.770 1.00 0.00 H new ATOM 0 HB3 LEU A 51 4.035 -12.008 3.047 1.00 0.00 H new ATOM 0 HG LEU A 51 1.943 -11.923 1.726 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.393 -11.873 3.642 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.899 -12.736 4.034 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.644 -11.078 4.627 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.405 -10.021 2.012 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.656 -9.153 2.934 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.919 -9.532 1.216 1.00 0.00 H new ATOM 836 N ARG A 52 6.452 -9.922 3.877 1.00 0.00 N ATOM 837 CA ARG A 52 7.764 -10.233 4.435 1.00 0.00 C ATOM 838 C ARG A 52 8.106 -9.283 5.579 1.00 0.00 C ATOM 839 O ARG A 52 8.804 -9.657 6.520 1.00 0.00 O ATOM 840 CB ARG A 52 8.836 -10.148 3.346 1.00 0.00 C ATOM 841 CG ARG A 52 8.873 -11.362 2.433 1.00 0.00 C ATOM 842 CD ARG A 52 9.635 -12.516 3.067 1.00 0.00 C ATOM 843 NE ARG A 52 10.936 -12.723 2.435 1.00 0.00 N ATOM 844 CZ ARG A 52 11.097 -13.281 1.237 1.00 0.00 C ATOM 845 NH1 ARG A 52 10.044 -13.688 0.539 1.00 0.00 N ATOM 846 NH2 ARG A 52 12.315 -13.434 0.736 1.00 0.00 N ATOM 0 H ARG A 52 6.476 -9.330 3.046 1.00 0.00 H new ATOM 0 HA ARG A 52 7.735 -11.249 4.828 1.00 0.00 H new ATOM 0 HB2 ARG A 52 8.661 -9.256 2.744 1.00 0.00 H new ATOM 0 HB3 ARG A 52 9.812 -10.028 3.817 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.855 -11.678 2.206 1.00 0.00 H new ATOM 0 HG3 ARG A 52 9.341 -11.092 1.487 1.00 0.00 H new ATOM 0 HD2 ARG A 52 9.775 -12.318 4.130 1.00 0.00 H new ATOM 0 HD3 ARG A 52 9.044 -13.428 2.988 1.00 0.00 H new ATOM 0 HE ARG A 52 11.769 -12.423 2.941 1.00 0.00 H new ATOM 0 HH11 ARG A 52 9.105 -13.574 0.920 1.00 0.00 H new ATOM 0 HH12 ARG A 52 10.174 -14.115 -0.378 1.00 0.00 H new ATOM 0 HH21 ARG A 52 13.128 -13.124 1.268 1.00 0.00 H new ATOM 0 HH22 ARG A 52 12.439 -13.861 -0.182 1.00 0.00 H new ATOM 860 N LYS A 53 7.610 -8.052 5.487 1.00 0.00 N ATOM 861 CA LYS A 53 7.862 -7.048 6.515 1.00 0.00 C ATOM 862 C LYS A 53 6.562 -6.620 7.187 1.00 0.00 C ATOM 863 O LYS A 53 6.012 -5.563 6.882 1.00 0.00 O ATOM 864 CB LYS A 53 8.561 -5.830 5.906 1.00 0.00 C ATOM 865 CG LYS A 53 10.076 -5.884 6.006 1.00 0.00 C ATOM 866 CD LYS A 53 10.732 -4.873 5.080 1.00 0.00 C ATOM 867 CE LYS A 53 10.635 -3.461 5.636 1.00 0.00 C ATOM 868 NZ LYS A 53 9.579 -2.665 4.951 1.00 0.00 N ATOM 0 H LYS A 53 7.032 -7.727 4.712 1.00 0.00 H new ATOM 0 HA LYS A 53 8.511 -7.491 7.270 1.00 0.00 H new ATOM 0 HB2 LYS A 53 8.277 -5.746 4.857 1.00 0.00 H new ATOM 0 HB3 LYS A 53 8.204 -4.929 6.406 1.00 0.00 H new ATOM 0 HG2 LYS A 53 10.381 -5.689 7.034 1.00 0.00 H new ATOM 0 HG3 LYS A 53 10.423 -6.887 5.756 1.00 0.00 H new ATOM 0 HD2 LYS A 53 11.780 -5.137 4.936 1.00 0.00 H new ATOM 0 HD3 LYS A 53 10.255 -4.913 4.101 1.00 0.00 H new ATOM 0 HE2 LYS A 53 10.421 -3.505 6.704 1.00 0.00 H new ATOM 0 HE3 LYS A 53 11.597 -2.960 5.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 9.613 -1.681 5.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 9.740 -2.686 3.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 8.645 -3.071 5.163 1.00 0.00 H new ATOM 882 N LYS A 54 6.074 -7.451 8.103 1.00 0.00 N ATOM 883 CA LYS A 54 4.838 -7.158 8.819 1.00 0.00 C ATOM 884 C LYS A 54 5.074 -6.117 9.909 1.00 0.00 C ATOM 885 O LYS A 54 4.179 -5.341 10.243 1.00 0.00 O ATOM 886 CB LYS A 54 4.264 -8.438 9.431 1.00 0.00 C ATOM 887 CG LYS A 54 3.214 -9.111 8.559 1.00 0.00 C ATOM 888 CD LYS A 54 3.485 -10.599 8.402 1.00 0.00 C ATOM 889 CE LYS A 54 2.214 -11.418 8.564 1.00 0.00 C ATOM 890 NZ LYS A 54 2.397 -12.826 8.114 1.00 0.00 N ATOM 0 H LYS A 54 6.516 -8.332 8.366 1.00 0.00 H new ATOM 0 HA LYS A 54 4.120 -6.752 8.106 1.00 0.00 H new ATOM 0 HB2 LYS A 54 5.077 -9.140 9.613 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.823 -8.202 10.400 1.00 0.00 H new ATOM 0 HG2 LYS A 54 2.227 -8.965 8.999 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.199 -8.638 7.577 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.919 -10.789 7.420 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.220 -10.916 9.142 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.907 -11.409 9.610 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.409 -10.956 7.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 1.507 -13.350 8.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.665 -12.837 7.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.147 -13.276 8.677 1.00 0.00 H new ATOM 904 N SER A 55 6.283 -6.109 10.461 1.00 0.00 N ATOM 905 CA SER A 55 6.634 -5.162 11.514 1.00 0.00 C ATOM 906 C SER A 55 6.689 -3.739 10.970 1.00 0.00 C ATOM 907 O SER A 55 6.407 -2.778 11.689 1.00 0.00 O ATOM 908 CB SER A 55 7.983 -5.534 12.133 1.00 0.00 C ATOM 909 OG SER A 55 7.850 -6.625 13.029 1.00 0.00 O ATOM 0 H SER A 55 7.035 -6.746 10.198 1.00 0.00 H new ATOM 0 HA SER A 55 5.862 -5.209 12.282 1.00 0.00 H new ATOM 0 HB2 SER A 55 8.690 -5.791 11.344 1.00 0.00 H new ATOM 0 HB3 SER A 55 8.394 -4.674 12.661 1.00 0.00 H new ATOM 0 HG SER A 55 8.726 -6.844 13.410 1.00 0.00 H new ATOM 915 N LYS A 56 7.054 -3.608 9.699 1.00 0.00 N ATOM 916 CA LYS A 56 7.145 -2.300 9.061 1.00 0.00 C ATOM 917 C LYS A 56 5.828 -1.926 8.389 1.00 0.00 C ATOM 918 O LYS A 56 5.113 -2.787 7.876 1.00 0.00 O ATOM 919 CB LYS A 56 8.277 -2.291 8.030 1.00 0.00 C ATOM 920 CG LYS A 56 9.106 -1.018 8.051 1.00 0.00 C ATOM 921 CD LYS A 56 9.810 -0.832 9.386 1.00 0.00 C ATOM 922 CE LYS A 56 9.738 0.610 9.859 1.00 0.00 C ATOM 923 NZ LYS A 56 11.003 1.348 9.589 1.00 0.00 N ATOM 0 H LYS A 56 7.292 -4.391 9.091 1.00 0.00 H new ATOM 0 HA LYS A 56 7.358 -1.562 9.834 1.00 0.00 H new ATOM 0 HB2 LYS A 56 8.931 -3.144 8.213 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.852 -2.422 7.035 1.00 0.00 H new ATOM 0 HG2 LYS A 56 9.845 -1.051 7.250 1.00 0.00 H new ATOM 0 HG3 LYS A 56 8.462 -0.160 7.856 1.00 0.00 H new ATOM 0 HD2 LYS A 56 9.355 -1.484 10.132 1.00 0.00 H new ATOM 0 HD3 LYS A 56 10.853 -1.134 9.293 1.00 0.00 H new ATOM 0 HE2 LYS A 56 8.910 1.114 9.361 1.00 0.00 H new ATOM 0 HE3 LYS A 56 9.527 0.631 10.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 10.912 2.327 9.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 11.789 0.882 10.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 11.192 1.351 8.566 1.00 0.00 H new ATOM 937 N LYS A 57 5.513 -0.634 8.397 1.00 0.00 N ATOM 938 CA LYS A 57 4.283 -0.140 7.790 1.00 0.00 C ATOM 939 C LYS A 57 4.541 1.148 7.013 1.00 0.00 C ATOM 940 O LYS A 57 5.357 1.975 7.419 1.00 0.00 O ATOM 941 CB LYS A 57 3.222 0.101 8.865 1.00 0.00 C ATOM 942 CG LYS A 57 1.878 0.543 8.307 1.00 0.00 C ATOM 943 CD LYS A 57 1.206 1.561 9.215 1.00 0.00 C ATOM 944 CE LYS A 57 0.169 0.908 10.115 1.00 0.00 C ATOM 945 NZ LYS A 57 0.699 -0.318 10.774 1.00 0.00 N ATOM 0 H LYS A 57 6.094 0.090 8.818 1.00 0.00 H new ATOM 0 HA LYS A 57 3.919 -0.896 7.094 1.00 0.00 H new ATOM 0 HB2 LYS A 57 3.084 -0.815 9.439 1.00 0.00 H new ATOM 0 HB3 LYS A 57 3.585 0.860 9.558 1.00 0.00 H new ATOM 0 HG2 LYS A 57 2.018 0.974 7.316 1.00 0.00 H new ATOM 0 HG3 LYS A 57 1.229 -0.325 8.188 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.959 2.057 9.827 1.00 0.00 H new ATOM 0 HD3 LYS A 57 0.729 2.332 8.609 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -0.151 1.620 10.876 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.712 0.652 9.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 0.121 -0.540 11.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.663 -1.114 10.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 1.684 -0.157 11.067 1.00 0.00 H new ATOM 959 N GLY A 58 3.843 1.310 5.893 1.00 0.00 N ATOM 960 CA GLY A 58 4.015 2.501 5.080 1.00 0.00 C ATOM 961 C GLY A 58 2.928 2.653 4.034 1.00 0.00 C ATOM 962 O GLY A 58 2.026 1.820 3.940 1.00 0.00 O ATOM 0 H GLY A 58 3.163 0.640 5.534 1.00 0.00 H new ATOM 0 HA2 GLY A 58 4.019 3.380 5.725 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.986 2.463 4.587 1.00 0.00 H new ATOM 966 N ILE A 59 3.014 3.720 3.244 1.00 0.00 N ATOM 967 CA ILE A 59 2.030 3.980 2.199 1.00 0.00 C ATOM 968 C ILE A 59 2.643 3.827 0.812 1.00 0.00 C ATOM 969 O ILE A 59 3.863 3.857 0.654 1.00 0.00 O ATOM 970 CB ILE A 59 1.430 5.394 2.327 1.00 0.00 C ATOM 971 CG1 ILE A 59 2.536 6.425 2.564 1.00 0.00 C ATOM 972 CG2 ILE A 59 0.410 5.436 3.456 1.00 0.00 C ATOM 973 CD1 ILE A 59 2.024 7.841 2.710 1.00 0.00 C ATOM 0 H ILE A 59 3.755 4.418 3.308 1.00 0.00 H new ATOM 0 HA ILE A 59 1.237 3.243 2.327 1.00 0.00 H new ATOM 0 HB ILE A 59 0.923 5.642 1.394 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.088 6.153 3.464 1.00 0.00 H new ATOM 0 HG13 ILE A 59 3.241 6.386 1.734 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -0.005 6.441 3.534 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.392 4.727 3.248 1.00 0.00 H new ATOM 0 HG23 ILE A 59 0.895 5.170 4.395 1.00 0.00 H new ATOM 0 HD11 ILE A 59 2.864 8.516 2.875 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.497 8.133 1.802 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.342 7.896 3.558 1.00 0.00 H new ATOM 985 N PHE A 60 1.788 3.664 -0.193 1.00 0.00 N ATOM 986 CA PHE A 60 2.245 3.507 -1.567 1.00 0.00 C ATOM 987 C PHE A 60 1.146 3.889 -2.557 1.00 0.00 C ATOM 988 O PHE A 60 -0.042 3.738 -2.267 1.00 0.00 O ATOM 989 CB PHE A 60 2.689 2.064 -1.815 1.00 0.00 C ATOM 990 CG PHE A 60 1.662 1.043 -1.414 1.00 0.00 C ATOM 991 CD1 PHE A 60 0.457 0.949 -2.093 1.00 0.00 C ATOM 992 CD2 PHE A 60 1.902 0.177 -0.360 1.00 0.00 C ATOM 993 CE1 PHE A 60 -0.488 0.011 -1.725 1.00 0.00 C ATOM 994 CE2 PHE A 60 0.960 -0.764 0.010 1.00 0.00 C ATOM 995 CZ PHE A 60 -0.237 -0.845 -0.675 1.00 0.00 C ATOM 0 H PHE A 60 0.775 3.637 -0.080 1.00 0.00 H new ATOM 0 HA PHE A 60 3.093 4.175 -1.719 1.00 0.00 H new ATOM 0 HB2 PHE A 60 2.919 1.940 -2.873 1.00 0.00 H new ATOM 0 HB3 PHE A 60 3.611 1.876 -1.264 1.00 0.00 H new ATOM 0 HD1 PHE A 60 0.255 1.616 -2.918 1.00 0.00 H new ATOM 0 HD2 PHE A 60 2.836 0.238 0.179 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -1.424 -0.051 -2.261 1.00 0.00 H new ATOM 0 HE2 PHE A 60 1.159 -1.435 0.833 1.00 0.00 H new ATOM 0 HZ PHE A 60 -0.975 -1.579 -0.388 1.00 0.00 H new ATOM 1005 N PRO A 61 1.528 4.392 -3.745 1.00 0.00 N ATOM 1006 CA PRO A 61 0.570 4.795 -4.779 1.00 0.00 C ATOM 1007 C PRO A 61 -0.136 3.599 -5.408 1.00 0.00 C ATOM 1008 O PRO A 61 0.496 2.595 -5.739 1.00 0.00 O ATOM 1009 CB PRO A 61 1.433 5.515 -5.828 1.00 0.00 C ATOM 1010 CG PRO A 61 2.767 5.713 -5.188 1.00 0.00 C ATOM 1011 CD PRO A 61 2.913 4.612 -4.180 1.00 0.00 C ATOM 0 HA PRO A 61 -0.224 5.419 -4.368 1.00 0.00 H new ATOM 0 HB2 PRO A 61 1.520 4.921 -6.738 1.00 0.00 H new ATOM 0 HB3 PRO A 61 0.989 6.469 -6.111 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.565 5.671 -5.929 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.828 6.690 -4.709 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.347 3.714 -4.620 1.00 0.00 H new ATOM 0 HD3 PRO A 61 3.557 4.904 -3.351 1.00 0.00 H new ATOM 1019 N ALA A 62 -1.449 3.713 -5.573 1.00 0.00 N ATOM 1020 CA ALA A 62 -2.245 2.643 -6.165 1.00 0.00 C ATOM 1021 C ALA A 62 -1.963 2.491 -7.660 1.00 0.00 C ATOM 1022 O ALA A 62 -2.410 1.531 -8.289 1.00 0.00 O ATOM 1023 CB ALA A 62 -3.726 2.905 -5.936 1.00 0.00 C ATOM 0 H ALA A 62 -1.986 4.537 -5.305 1.00 0.00 H new ATOM 0 HA ALA A 62 -1.963 1.710 -5.677 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.311 2.101 -6.382 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.926 2.949 -4.865 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.003 3.853 -6.396 1.00 0.00 H new ATOM 1029 N SER A 63 -1.232 3.448 -8.226 1.00 0.00 N ATOM 1030 CA SER A 63 -0.903 3.429 -9.648 1.00 0.00 C ATOM 1031 C SER A 63 -0.309 2.086 -10.078 1.00 0.00 C ATOM 1032 O SER A 63 -0.382 1.720 -11.250 1.00 0.00 O ATOM 1033 CB SER A 63 0.077 4.556 -9.977 1.00 0.00 C ATOM 1034 OG SER A 63 -0.296 5.762 -9.332 1.00 0.00 O ATOM 0 H SER A 63 -0.855 4.249 -7.719 1.00 0.00 H new ATOM 0 HA SER A 63 -1.831 3.577 -10.200 1.00 0.00 H new ATOM 0 HB2 SER A 63 1.082 4.270 -9.667 1.00 0.00 H new ATOM 0 HB3 SER A 63 0.108 4.711 -11.055 1.00 0.00 H new ATOM 0 HG SER A 63 0.347 6.466 -9.557 1.00 0.00 H new ATOM 1040 N TYR A 64 0.285 1.362 -9.135 1.00 0.00 N ATOM 1041 CA TYR A 64 0.895 0.071 -9.445 1.00 0.00 C ATOM 1042 C TYR A 64 0.475 -1.005 -8.446 1.00 0.00 C ATOM 1043 O TYR A 64 1.214 -1.961 -8.209 1.00 0.00 O ATOM 1044 CB TYR A 64 2.419 0.195 -9.459 1.00 0.00 C ATOM 1045 CG TYR A 64 3.004 0.648 -8.139 1.00 0.00 C ATOM 1046 CD1 TYR A 64 3.298 -0.268 -7.137 1.00 0.00 C ATOM 1047 CD2 TYR A 64 3.261 1.991 -7.897 1.00 0.00 C ATOM 1048 CE1 TYR A 64 3.833 0.142 -5.932 1.00 0.00 C ATOM 1049 CE2 TYR A 64 3.796 2.409 -6.694 1.00 0.00 C ATOM 1050 CZ TYR A 64 4.080 1.480 -5.714 1.00 0.00 C ATOM 1051 OH TYR A 64 4.612 1.893 -4.514 1.00 0.00 O ATOM 0 H TYR A 64 0.358 1.643 -8.157 1.00 0.00 H new ATOM 0 HA TYR A 64 0.545 -0.229 -10.433 1.00 0.00 H new ATOM 0 HB2 TYR A 64 2.851 -0.770 -9.726 1.00 0.00 H new ATOM 0 HB3 TYR A 64 2.710 0.901 -10.237 1.00 0.00 H new ATOM 0 HD1 TYR A 64 3.105 -1.318 -7.303 1.00 0.00 H new ATOM 0 HD2 TYR A 64 3.039 2.721 -8.662 1.00 0.00 H new ATOM 0 HE1 TYR A 64 4.057 -0.583 -5.163 1.00 0.00 H new ATOM 0 HE2 TYR A 64 3.991 3.457 -6.521 1.00 0.00 H new ATOM 0 HH TYR A 64 5.247 2.623 -4.671 1.00 0.00 H new ATOM 1061 N ILE A 65 -0.709 -0.853 -7.866 1.00 0.00 N ATOM 1062 CA ILE A 65 -1.207 -1.825 -6.898 1.00 0.00 C ATOM 1063 C ILE A 65 -2.342 -2.657 -7.484 1.00 0.00 C ATOM 1064 O ILE A 65 -3.253 -2.128 -8.121 1.00 0.00 O ATOM 1065 CB ILE A 65 -1.698 -1.137 -5.608 1.00 0.00 C ATOM 1066 CG1 ILE A 65 -0.601 -0.241 -5.034 1.00 0.00 C ATOM 1067 CG2 ILE A 65 -2.128 -2.176 -4.582 1.00 0.00 C ATOM 1068 CD1 ILE A 65 0.690 -0.976 -4.742 1.00 0.00 C ATOM 0 H ILE A 65 -1.339 -0.072 -8.047 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.371 -2.481 -6.653 1.00 0.00 H new ATOM 0 HB ILE A 65 -2.560 -0.516 -5.852 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -0.398 0.567 -5.737 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -0.963 0.219 -4.115 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -2.472 -1.674 -3.678 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -2.938 -2.779 -4.992 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -1.283 -2.820 -4.340 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.423 -0.278 -4.337 1.00 0.00 H new ATOM 0 HD12 ILE A 65 0.502 -1.767 -4.016 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.076 -1.414 -5.663 1.00 0.00 H new ATOM 1080 N HIS A 66 -2.278 -3.967 -7.261 1.00 0.00 N ATOM 1081 CA HIS A 66 -3.296 -4.881 -7.762 1.00 0.00 C ATOM 1082 C HIS A 66 -3.691 -5.890 -6.687 1.00 0.00 C ATOM 1083 O HIS A 66 -2.892 -6.743 -6.300 1.00 0.00 O ATOM 1084 CB HIS A 66 -2.788 -5.615 -9.005 1.00 0.00 C ATOM 1085 CG HIS A 66 -3.883 -6.130 -9.886 1.00 0.00 C ATOM 1086 ND1 HIS A 66 -3.901 -5.942 -11.252 1.00 0.00 N ATOM 1087 CD2 HIS A 66 -5.003 -6.832 -9.590 1.00 0.00 C ATOM 1088 CE1 HIS A 66 -4.984 -6.505 -11.758 1.00 0.00 C ATOM 1089 NE2 HIS A 66 -5.668 -7.051 -10.771 1.00 0.00 N ATOM 0 H HIS A 66 -1.530 -4.418 -6.735 1.00 0.00 H new ATOM 0 HA HIS A 66 -4.176 -4.296 -8.031 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -2.156 -4.940 -9.582 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -2.161 -6.450 -8.693 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -5.315 -7.158 -8.609 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -5.262 -6.516 -12.802 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -6.549 -7.555 -10.869 1.00 0.00 H new ATOM 1098 N LEU A 67 -4.926 -5.784 -6.207 1.00 0.00 N ATOM 1099 CA LEU A 67 -5.422 -6.686 -5.174 1.00 0.00 C ATOM 1100 C LEU A 67 -5.675 -8.080 -5.739 1.00 0.00 C ATOM 1101 O LEU A 67 -6.189 -8.228 -6.848 1.00 0.00 O ATOM 1102 CB LEU A 67 -6.709 -6.131 -4.559 1.00 0.00 C ATOM 1103 CG LEU A 67 -6.501 -5.091 -3.457 1.00 0.00 C ATOM 1104 CD1 LEU A 67 -7.839 -4.550 -2.976 1.00 0.00 C ATOM 1105 CD2 LEU A 67 -5.719 -5.692 -2.298 1.00 0.00 C ATOM 0 H LEU A 67 -5.600 -5.084 -6.516 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.659 -6.763 -4.399 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -7.309 -5.684 -5.351 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -7.286 -6.961 -4.151 1.00 0.00 H new ATOM 0 HG LEU A 67 -5.924 -4.263 -3.868 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -7.672 -3.811 -2.192 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -8.363 -4.082 -3.809 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -8.442 -5.368 -2.581 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -5.580 -4.938 -1.523 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -6.270 -6.538 -1.887 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -4.746 -6.031 -2.653 1.00 0.00 H new ATOM 1117 N LYS A 68 -5.310 -9.099 -4.968 1.00 0.00 N ATOM 1118 CA LYS A 68 -5.496 -10.483 -5.391 1.00 0.00 C ATOM 1119 C LYS A 68 -6.506 -11.193 -4.494 1.00 0.00 C ATOM 1120 O LYS A 68 -7.053 -10.598 -3.566 1.00 0.00 O ATOM 1121 CB LYS A 68 -4.162 -11.229 -5.367 1.00 0.00 C ATOM 1122 CG LYS A 68 -3.065 -10.541 -6.164 1.00 0.00 C ATOM 1123 CD LYS A 68 -2.852 -11.209 -7.512 1.00 0.00 C ATOM 1124 CE LYS A 68 -1.401 -11.117 -7.956 1.00 0.00 C ATOM 1125 NZ LYS A 68 -1.197 -11.696 -9.312 1.00 0.00 N ATOM 0 H LYS A 68 -4.884 -8.993 -4.047 1.00 0.00 H new ATOM 0 HA LYS A 68 -5.882 -10.478 -6.410 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -3.835 -11.338 -4.333 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -4.310 -12.234 -5.762 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -3.325 -9.493 -6.313 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.135 -10.561 -5.596 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -3.149 -12.256 -7.452 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -3.492 -10.738 -8.258 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -1.087 -10.073 -7.956 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -0.768 -11.640 -7.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -0.195 -11.614 -9.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -1.472 -12.699 -9.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -1.781 -11.181 -10.001 1.00 0.00 H new