USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 490 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 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -124:sc= 0.984 USER MOD Single : A 24 ASN : amide:sc= -0.396 X(o=-0.4,f=-0.23) USER MOD Single : A 32 SER OG : rot -66:sc= 1.2 USER MOD Single : A 37 THR OG1 : rot -140:sc= -0.608 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -53:sc= 1.26 USER MOD Single : A 46 GLN : amide:sc= -7.53! C(o=-7.5!,f=-13!) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 100:sc= 0.317 USER MOD Single : A 57 ASN :FLIP amide:sc= -1.07 F(o=-2.3!,f=-1.1) USER MOD Single : A 74 HIS : no HD1:sc= -2.67! C(o=-2.7!,f=-3.6!) USER MOD Single : A 82 ASN : amide:sc= -1.52 X(o=-1.5,f=-1.9!) USER MOD Single : A 85 TYR OH : rot 148:sc= 1.2 USER MOD Single : A 88 ASN : amide:sc= -0.631 K(o=-0.63,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 194 N GLU A 15 5.528 -32.319 -10.731 1.00 41.13 N ATOM 195 CA GLU A 15 4.934 -33.643 -10.588 1.00 0.23 C ATOM 196 C GLU A 15 4.104 -33.731 -9.310 1.00 62.01 C ATOM 197 O GLU A 15 3.870 -32.726 -8.638 1.00 64.12 O ATOM 198 CB GLU A 15 6.024 -34.717 -10.576 1.00 51.32 C ATOM 199 CG GLU A 15 5.860 -35.761 -11.667 1.00 65.43 C ATOM 200 CD GLU A 15 6.511 -37.084 -11.311 1.00 1.11 C ATOM 201 OE1 GLU A 15 6.332 -38.057 -12.073 1.00 45.25 O ATOM 202 OE2 GLU A 15 7.198 -37.146 -10.270 1.00 70.40 O ATOM 0 HA GLU A 15 4.277 -33.813 -11.441 1.00 0.23 H new ATOM 0 HB2 GLU A 15 6.996 -34.237 -10.687 1.00 51.32 H new ATOM 0 HB3 GLU A 15 6.022 -35.214 -9.606 1.00 51.32 H new ATOM 0 HG2 GLU A 15 4.798 -35.922 -11.854 1.00 65.43 H new ATOM 0 HG3 GLU A 15 6.294 -35.384 -12.593 1.00 65.43 H new ATOM 209 N TYR A 16 3.662 -34.940 -8.982 1.00 14.42 N ATOM 210 CA TYR A 16 2.855 -35.160 -7.787 1.00 42.31 C ATOM 211 C TYR A 16 3.419 -36.306 -6.953 1.00 1.22 C ATOM 212 O TYR A 16 4.351 -36.993 -7.372 1.00 34.50 O ATOM 213 CB TYR A 16 1.406 -35.460 -8.173 1.00 12.13 C ATOM 214 CG TYR A 16 1.273 -36.462 -9.297 1.00 45.24 C ATOM 215 CD1 TYR A 16 0.948 -36.052 -10.585 1.00 4.44 C ATOM 216 CD2 TYR A 16 1.473 -37.818 -9.073 1.00 35.31 C ATOM 217 CE1 TYR A 16 0.826 -36.963 -11.615 1.00 73.32 C ATOM 218 CE2 TYR A 16 1.353 -38.737 -10.098 1.00 4.13 C ATOM 219 CZ TYR A 16 1.030 -38.305 -11.367 1.00 13.31 C ATOM 220 OH TYR A 16 0.909 -39.217 -12.390 1.00 53.22 O ATOM 0 H TYR A 16 3.849 -35.782 -9.526 1.00 14.42 H new ATOM 0 HA TYR A 16 2.883 -34.250 -7.187 1.00 42.31 H new ATOM 0 HB2 TYR A 16 0.876 -35.836 -7.298 1.00 12.13 H new ATOM 0 HB3 TYR A 16 0.917 -34.531 -8.466 1.00 12.13 H new ATOM 0 HD1 TYR A 16 0.788 -35.002 -10.783 1.00 4.44 H new ATOM 0 HD2 TYR A 16 1.727 -38.160 -8.081 1.00 35.31 H new ATOM 0 HE1 TYR A 16 0.572 -36.627 -12.610 1.00 73.32 H new ATOM 0 HE2 TYR A 16 1.511 -39.788 -9.906 1.00 4.13 H new ATOM 0 HH TYR A 16 1.085 -40.118 -12.048 1.00 53.22 H new ATOM 230 N ILE A 17 2.847 -36.505 -5.770 1.00 60.12 N ATOM 231 CA ILE A 17 3.290 -37.568 -4.877 1.00 64.41 C ATOM 232 C ILE A 17 2.197 -38.614 -4.682 1.00 5.43 C ATOM 233 O ILE A 17 1.090 -38.295 -4.249 1.00 10.13 O ATOM 234 CB ILE A 17 3.705 -37.012 -3.502 1.00 61.31 C ATOM 235 CG1 ILE A 17 3.833 -38.149 -2.485 1.00 53.45 C ATOM 236 CG2 ILE A 17 2.698 -35.977 -3.024 1.00 1.01 C ATOM 237 CD1 ILE A 17 4.362 -37.700 -1.141 1.00 65.34 C ATOM 0 H ILE A 17 2.076 -35.944 -5.408 1.00 60.12 H new ATOM 0 HA ILE A 17 4.156 -38.035 -5.347 1.00 64.41 H new ATOM 0 HB ILE A 17 4.676 -36.527 -3.600 1.00 61.31 H new ATOM 0 HG12 ILE A 17 2.856 -38.613 -2.346 1.00 53.45 H new ATOM 0 HG13 ILE A 17 4.495 -38.915 -2.890 1.00 53.45 H new ATOM 0 HG21 ILE A 17 3.005 -35.593 -2.051 1.00 1.01 H new ATOM 0 HG22 ILE A 17 2.652 -35.156 -3.740 1.00 1.01 H new ATOM 0 HG23 ILE A 17 1.714 -36.439 -2.938 1.00 1.01 H new ATOM 0 HD11 ILE A 17 4.427 -38.557 -0.471 1.00 65.34 H new ATOM 0 HD12 ILE A 17 5.352 -37.263 -1.267 1.00 65.34 H new ATOM 0 HD13 ILE A 17 3.689 -36.956 -0.715 1.00 65.34 H new ATOM 249 N ARG A 18 2.517 -39.863 -5.002 1.00 62.12 N ATOM 250 CA ARG A 18 1.563 -40.956 -4.861 1.00 73.13 C ATOM 251 C ARG A 18 2.057 -41.982 -3.845 1.00 52.24 C ATOM 252 O ARG A 18 2.960 -42.769 -4.131 1.00 13.44 O ATOM 253 CB ARG A 18 1.327 -41.633 -6.213 1.00 24.44 C ATOM 254 CG ARG A 18 0.430 -40.836 -7.145 1.00 61.33 C ATOM 255 CD ARG A 18 -0.268 -41.738 -8.152 1.00 11.44 C ATOM 256 NE ARG A 18 -1.267 -42.594 -7.518 1.00 71.34 N ATOM 257 CZ ARG A 18 -2.071 -43.408 -8.193 1.00 71.32 C ATOM 258 NH1 ARG A 18 -1.994 -43.476 -9.515 1.00 64.21 N ATOM 259 NH2 ARG A 18 -2.955 -44.157 -7.546 1.00 23.04 N ATOM 0 H ARG A 18 3.430 -40.143 -5.361 1.00 62.12 H new ATOM 0 HA ARG A 18 0.622 -40.539 -4.502 1.00 73.13 H new ATOM 0 HB2 ARG A 18 2.288 -41.797 -6.700 1.00 24.44 H new ATOM 0 HB3 ARG A 18 0.883 -42.614 -6.046 1.00 24.44 H new ATOM 0 HG2 ARG A 18 -0.315 -40.296 -6.561 1.00 61.33 H new ATOM 0 HG3 ARG A 18 1.023 -40.090 -7.673 1.00 61.33 H new ATOM 0 HD2 ARG A 18 -0.747 -41.126 -8.916 1.00 11.44 H new ATOM 0 HD3 ARG A 18 0.472 -42.358 -8.658 1.00 11.44 H new ATOM 0 HE ARG A 18 -1.352 -42.565 -6.502 1.00 71.34 H new ATOM 0 HH11 ARG A 18 -1.316 -42.902 -10.017 1.00 64.21 H new ATOM 0 HH12 ARG A 18 -2.613 -44.102 -10.030 1.00 64.21 H new ATOM 0 HH21 ARG A 18 -3.018 -44.108 -6.529 1.00 23.04 H new ATOM 0 HH22 ARG A 18 -3.572 -44.782 -8.066 1.00 23.04 H new ATOM 273 N VAL A 19 1.459 -41.967 -2.658 1.00 51.12 N ATOM 274 CA VAL A 19 1.837 -42.896 -1.600 1.00 3.41 C ATOM 275 C VAL A 19 0.642 -43.240 -0.718 1.00 64.41 C ATOM 276 O VAL A 19 -0.290 -42.448 -0.577 1.00 45.33 O ATOM 277 CB VAL A 19 2.961 -42.316 -0.720 1.00 34.02 C ATOM 278 CG1 VAL A 19 4.290 -42.354 -1.457 1.00 65.22 C ATOM 279 CG2 VAL A 19 2.621 -40.897 -0.289 1.00 60.20 C ATOM 0 H VAL A 19 0.711 -41.322 -2.405 1.00 51.12 H new ATOM 0 HA VAL A 19 2.198 -43.802 -2.087 1.00 3.41 H new ATOM 0 HB VAL A 19 3.052 -42.931 0.175 1.00 34.02 H new ATOM 0 HG11 VAL A 19 5.071 -41.940 -0.820 1.00 65.22 H new ATOM 0 HG12 VAL A 19 4.536 -43.385 -1.710 1.00 65.22 H new ATOM 0 HG13 VAL A 19 4.217 -41.764 -2.370 1.00 65.22 H new ATOM 0 HG21 VAL A 19 3.426 -40.503 0.332 1.00 60.20 H new ATOM 0 HG22 VAL A 19 2.501 -40.268 -1.171 1.00 60.20 H new ATOM 0 HG23 VAL A 19 1.692 -40.903 0.281 1.00 60.20 H new ATOM 289 N THR A 20 0.675 -44.429 -0.124 1.00 65.53 N ATOM 290 CA THR A 20 -0.405 -44.881 0.744 1.00 43.51 C ATOM 291 C THR A 20 0.104 -45.165 2.152 1.00 23.13 C ATOM 292 O THR A 20 1.245 -45.589 2.335 1.00 11.14 O ATOM 293 CB THR A 20 -1.080 -46.149 0.188 1.00 3.32 C ATOM 294 OG1 THR A 20 -1.792 -46.822 1.232 1.00 22.12 O ATOM 295 CG2 THR A 20 -0.049 -47.089 -0.418 1.00 20.11 C ATOM 0 H THR A 20 1.439 -45.097 -0.229 1.00 65.53 H new ATOM 0 HA THR A 20 -1.138 -44.075 0.782 1.00 43.51 H new ATOM 0 HB THR A 20 -1.779 -45.850 -0.593 1.00 3.32 H new ATOM 0 HG1 THR A 20 -1.480 -47.749 1.296 1.00 22.12 H new ATOM 0 HG21 THR A 20 -0.549 -47.977 -0.804 1.00 20.11 H new ATOM 0 HG22 THR A 20 0.471 -46.583 -1.231 1.00 20.11 H new ATOM 0 HG23 THR A 20 0.671 -47.381 0.347 1.00 20.11 H new ATOM 303 N GLU A 21 -0.749 -44.930 3.144 1.00 52.11 N ATOM 304 CA GLU A 21 -0.384 -45.162 4.536 1.00 1.45 C ATOM 305 C GLU A 21 -0.402 -46.652 4.863 1.00 71.20 C ATOM 306 O GLU A 21 0.553 -47.187 5.426 1.00 1.24 O ATOM 307 CB GLU A 21 -1.338 -44.412 5.469 1.00 73.53 C ATOM 308 CG GLU A 21 -0.800 -44.238 6.879 1.00 61.12 C ATOM 309 CD GLU A 21 -1.607 -45.002 7.910 1.00 34.02 C ATOM 310 OE1 GLU A 21 -1.307 -46.193 8.134 1.00 21.43 O ATOM 311 OE2 GLU A 21 -2.539 -44.409 8.493 1.00 73.42 O ATOM 0 H GLU A 21 -1.697 -44.579 3.009 1.00 52.11 H new ATOM 0 HA GLU A 21 0.629 -44.787 4.686 1.00 1.45 H new ATOM 0 HB2 GLU A 21 -1.549 -43.430 5.046 1.00 73.53 H new ATOM 0 HB3 GLU A 21 -2.285 -44.949 5.514 1.00 73.53 H new ATOM 0 HG2 GLU A 21 0.236 -44.574 6.912 1.00 61.12 H new ATOM 0 HG3 GLU A 21 -0.800 -43.179 7.136 1.00 61.12 H new ATOM 318 N ASP A 22 -1.495 -47.317 4.506 1.00 55.44 N ATOM 319 CA ASP A 22 -1.639 -48.745 4.759 1.00 32.45 C ATOM 320 C ASP A 22 -1.284 -49.557 3.517 1.00 11.52 C ATOM 321 O ASP A 22 -1.537 -49.128 2.392 1.00 72.01 O ATOM 322 CB ASP A 22 -3.068 -49.065 5.201 1.00 30.44 C ATOM 323 CG ASP A 22 -3.169 -49.323 6.692 1.00 70.10 C ATOM 324 OD1 ASP A 22 -3.626 -48.418 7.421 1.00 10.04 O ATOM 325 OD2 ASP A 22 -2.792 -50.430 7.129 1.00 21.21 O ATOM 0 H ASP A 22 -2.295 -46.889 4.040 1.00 55.44 H new ATOM 0 HA ASP A 22 -0.950 -49.018 5.558 1.00 32.45 H new ATOM 0 HB2 ASP A 22 -3.722 -48.235 4.934 1.00 30.44 H new ATOM 0 HB3 ASP A 22 -3.426 -49.940 4.659 1.00 30.44 H new ATOM 330 N GLU A 23 -0.695 -50.729 3.731 1.00 74.24 N ATOM 331 CA GLU A 23 -0.304 -51.599 2.627 1.00 0.43 C ATOM 332 C GLU A 23 -1.528 -52.079 1.853 1.00 62.23 C ATOM 333 O GLU A 23 -1.477 -52.251 0.636 1.00 40.54 O ATOM 334 CB GLU A 23 0.486 -52.800 3.151 1.00 51.01 C ATOM 335 CG GLU A 23 -0.276 -53.633 4.168 1.00 50.10 C ATOM 336 CD GLU A 23 0.624 -54.202 5.248 1.00 51.03 C ATOM 337 OE1 GLU A 23 1.165 -55.309 5.045 1.00 31.33 O ATOM 338 OE2 GLU A 23 0.787 -53.541 6.294 1.00 10.13 O ATOM 0 H GLU A 23 -0.478 -51.098 4.657 1.00 74.24 H new ATOM 0 HA GLU A 23 0.329 -51.024 1.951 1.00 0.43 H new ATOM 0 HB2 GLU A 23 0.766 -53.435 2.310 1.00 51.01 H new ATOM 0 HB3 GLU A 23 1.412 -52.445 3.605 1.00 51.01 H new ATOM 0 HG2 GLU A 23 -1.048 -53.018 4.630 1.00 50.10 H new ATOM 0 HG3 GLU A 23 -0.784 -54.450 3.656 1.00 50.10 H new ATOM 345 N ASN A 24 -2.627 -52.295 2.569 1.00 64.24 N ATOM 346 CA ASN A 24 -3.864 -52.757 1.949 1.00 24.25 C ATOM 347 C ASN A 24 -4.592 -51.605 1.263 1.00 24.41 C ATOM 348 O ASN A 24 -5.327 -51.810 0.297 1.00 31.13 O ATOM 349 CB ASN A 24 -4.775 -53.398 2.998 1.00 23.51 C ATOM 350 CG ASN A 24 -5.133 -52.440 4.117 1.00 5.42 C ATOM 351 OD1 ASN A 24 -4.491 -52.427 5.168 1.00 42.13 O ATOM 352 ND2 ASN A 24 -6.162 -51.631 3.896 1.00 11.52 N ATOM 0 H ASN A 24 -2.686 -52.158 3.578 1.00 64.24 H new ATOM 0 HA ASN A 24 -3.608 -53.502 1.195 1.00 24.25 H new ATOM 0 HB2 ASN A 24 -5.688 -53.748 2.517 1.00 23.51 H new ATOM 0 HB3 ASN A 24 -4.281 -54.274 3.418 1.00 23.51 H new ATOM 0 HD21 ASN A 24 -6.449 -50.964 4.612 1.00 11.52 H new ATOM 0 HD22 ASN A 24 -6.665 -51.676 3.010 1.00 11.52 H new ATOM 359 N ASP A 25 -4.381 -50.395 1.768 1.00 22.02 N ATOM 360 CA ASP A 25 -5.015 -49.210 1.203 1.00 12.33 C ATOM 361 C ASP A 25 -4.426 -48.877 -0.164 1.00 61.40 C ATOM 362 O ASP A 25 -3.311 -49.287 -0.485 1.00 40.24 O ATOM 363 CB ASP A 25 -4.850 -48.018 2.147 1.00 4.41 C ATOM 364 CG ASP A 25 -6.146 -47.260 2.356 1.00 50.12 C ATOM 365 OD1 ASP A 25 -6.113 -46.011 2.344 1.00 25.40 O ATOM 366 OD2 ASP A 25 -7.194 -47.915 2.530 1.00 34.40 O ATOM 0 H ASP A 25 -3.776 -50.209 2.568 1.00 22.02 H new ATOM 0 HA ASP A 25 -6.077 -49.421 1.079 1.00 12.33 H new ATOM 0 HB2 ASP A 25 -4.479 -48.370 3.110 1.00 4.41 H new ATOM 0 HB3 ASP A 25 -4.097 -47.340 1.744 1.00 4.41 H new ATOM 371 N GLU A 26 -5.183 -48.134 -0.964 1.00 53.25 N ATOM 372 CA GLU A 26 -4.736 -47.749 -2.298 1.00 2.22 C ATOM 373 C GLU A 26 -3.838 -46.516 -2.236 1.00 34.22 C ATOM 374 O GLU A 26 -3.939 -45.689 -1.329 1.00 64.22 O ATOM 375 CB GLU A 26 -5.938 -47.473 -3.204 1.00 2.05 C ATOM 376 CG GLU A 26 -6.259 -48.615 -4.153 1.00 51.32 C ATOM 377 CD GLU A 26 -6.665 -48.130 -5.532 1.00 20.44 C ATOM 378 OE1 GLU A 26 -7.642 -47.358 -5.624 1.00 74.44 O ATOM 379 OE2 GLU A 26 -6.006 -48.523 -6.517 1.00 11.01 O ATOM 0 H GLU A 26 -6.108 -47.786 -0.712 1.00 53.25 H new ATOM 0 HA GLU A 26 -4.160 -48.576 -2.713 1.00 2.22 H new ATOM 0 HB2 GLU A 26 -6.811 -47.271 -2.584 1.00 2.05 H new ATOM 0 HB3 GLU A 26 -5.745 -46.572 -3.786 1.00 2.05 H new ATOM 0 HG2 GLU A 26 -5.388 -49.264 -4.242 1.00 51.32 H new ATOM 0 HG3 GLU A 26 -7.064 -49.217 -3.732 1.00 51.32 H new ATOM 386 N PRO A 27 -2.939 -46.390 -3.223 1.00 3.45 N ATOM 387 CA PRO A 27 -2.006 -45.262 -3.303 1.00 43.22 C ATOM 388 C PRO A 27 -2.708 -43.952 -3.643 1.00 10.42 C ATOM 389 O PRO A 27 -3.083 -43.718 -4.792 1.00 13.40 O ATOM 390 CB PRO A 27 -1.056 -45.668 -4.433 1.00 4.43 C ATOM 391 CG PRO A 27 -1.849 -46.603 -5.277 1.00 72.54 C ATOM 392 CD PRO A 27 -2.763 -47.337 -4.336 1.00 34.43 C ATOM 0 HA PRO A 27 -1.506 -45.078 -2.352 1.00 43.22 H new ATOM 0 HB2 PRO A 27 -0.728 -44.800 -5.005 1.00 4.43 H new ATOM 0 HB3 PRO A 27 -0.160 -46.150 -4.043 1.00 4.43 H new ATOM 0 HG2 PRO A 27 -2.419 -46.060 -6.031 1.00 72.54 H new ATOM 0 HG3 PRO A 27 -1.198 -47.297 -5.809 1.00 72.54 H new ATOM 0 HD2 PRO A 27 -3.714 -47.582 -4.809 1.00 34.43 H new ATOM 0 HD3 PRO A 27 -2.323 -48.276 -3.999 1.00 34.43 H new ATOM 400 N ILE A 28 -2.882 -43.101 -2.637 1.00 30.01 N ATOM 401 CA ILE A 28 -3.538 -41.814 -2.830 1.00 41.25 C ATOM 402 C ILE A 28 -2.610 -40.823 -3.526 1.00 32.14 C ATOM 403 O ILE A 28 -1.441 -40.696 -3.165 1.00 65.14 O ATOM 404 CB ILE A 28 -4.003 -41.212 -1.491 1.00 42.23 C ATOM 405 CG1 ILE A 28 -4.594 -39.818 -1.712 1.00 4.35 C ATOM 406 CG2 ILE A 28 -2.844 -41.153 -0.507 1.00 15.33 C ATOM 407 CD1 ILE A 28 -5.755 -39.800 -2.680 1.00 50.25 C ATOM 0 H ILE A 28 -2.578 -43.280 -1.680 1.00 30.01 H new ATOM 0 HA ILE A 28 -4.410 -41.995 -3.459 1.00 41.25 H new ATOM 0 HB ILE A 28 -4.779 -41.852 -1.071 1.00 42.23 H new ATOM 0 HG12 ILE A 28 -4.924 -39.416 -0.754 1.00 4.35 H new ATOM 0 HG13 ILE A 28 -3.812 -39.155 -2.083 1.00 4.35 H new ATOM 0 HG21 ILE A 28 -3.188 -40.725 0.435 1.00 15.33 H new ATOM 0 HG22 ILE A 28 -2.464 -42.160 -0.331 1.00 15.33 H new ATOM 0 HG23 ILE A 28 -2.048 -40.532 -0.919 1.00 15.33 H new ATOM 0 HD11 ILE A 28 -6.123 -38.780 -2.788 1.00 50.25 H new ATOM 0 HD12 ILE A 28 -5.425 -40.171 -3.650 1.00 50.25 H new ATOM 0 HD13 ILE A 28 -6.555 -40.436 -2.301 1.00 50.25 H new ATOM 419 N GLU A 29 -3.142 -40.122 -4.522 1.00 64.34 N ATOM 420 CA GLU A 29 -2.361 -39.142 -5.267 1.00 44.32 C ATOM 421 C GLU A 29 -2.672 -37.725 -4.794 1.00 11.14 C ATOM 422 O GLU A 29 -3.829 -37.302 -4.787 1.00 5.23 O ATOM 423 CB GLU A 29 -2.643 -39.264 -6.766 1.00 40.21 C ATOM 424 CG GLU A 29 -4.097 -39.022 -7.133 1.00 75.11 C ATOM 425 CD GLU A 29 -4.283 -37.793 -8.002 1.00 74.52 C ATOM 426 OE1 GLU A 29 -4.071 -37.898 -9.229 1.00 14.54 O ATOM 427 OE2 GLU A 29 -4.640 -36.729 -7.457 1.00 13.44 O ATOM 0 H GLU A 29 -4.110 -40.214 -4.831 1.00 64.34 H new ATOM 0 HA GLU A 29 -1.305 -39.344 -5.086 1.00 44.32 H new ATOM 0 HB2 GLU A 29 -2.018 -38.551 -7.304 1.00 40.21 H new ATOM 0 HB3 GLU A 29 -2.353 -40.260 -7.102 1.00 40.21 H new ATOM 0 HG2 GLU A 29 -4.486 -39.895 -7.657 1.00 75.11 H new ATOM 0 HG3 GLU A 29 -4.684 -38.910 -6.221 1.00 75.11 H new ATOM 434 N ILE A 30 -1.633 -36.998 -4.398 1.00 43.43 N ATOM 435 CA ILE A 30 -1.795 -35.629 -3.924 1.00 21.02 C ATOM 436 C ILE A 30 -0.867 -34.675 -4.669 1.00 22.44 C ATOM 437 O ILE A 30 0.218 -35.048 -5.116 1.00 21.13 O ATOM 438 CB ILE A 30 -1.519 -35.521 -2.413 1.00 5.34 C ATOM 439 CG1 ILE A 30 -0.553 -36.622 -1.968 1.00 52.53 C ATOM 440 CG2 ILE A 30 -2.820 -35.602 -1.629 1.00 10.10 C ATOM 441 CD1 ILE A 30 0.307 -36.230 -0.787 1.00 32.50 C ATOM 0 H ILE A 30 -0.670 -37.334 -4.396 1.00 43.43 H new ATOM 0 HA ILE A 30 -2.830 -35.349 -4.117 1.00 21.02 H new ATOM 0 HB ILE A 30 -1.056 -34.555 -2.212 1.00 5.34 H new ATOM 0 HG12 ILE A 30 -1.125 -37.514 -1.711 1.00 52.53 H new ATOM 0 HG13 ILE A 30 0.093 -36.888 -2.805 1.00 52.53 H new ATOM 0 HG21 ILE A 30 -2.608 -35.524 -0.563 1.00 10.10 H new ATOM 0 HG22 ILE A 30 -3.477 -34.785 -1.929 1.00 10.10 H new ATOM 0 HG23 ILE A 30 -3.309 -36.555 -1.833 1.00 10.10 H new ATOM 0 HD11 ILE A 30 0.967 -37.058 -0.527 1.00 32.50 H new ATOM 0 HD12 ILE A 30 0.906 -35.357 -1.047 1.00 32.50 H new ATOM 0 HD13 ILE A 30 -0.331 -35.992 0.065 1.00 32.50 H new ATOM 453 N PRO A 31 -1.301 -33.413 -4.805 1.00 24.54 N ATOM 454 CA PRO A 31 -0.523 -32.379 -5.493 1.00 3.13 C ATOM 455 C PRO A 31 0.720 -31.971 -4.709 1.00 43.03 C ATOM 456 O PRO A 31 0.660 -31.757 -3.499 1.00 20.15 O ATOM 457 CB PRO A 31 -1.501 -31.206 -5.591 1.00 74.14 C ATOM 458 CG PRO A 31 -2.453 -31.411 -4.463 1.00 43.43 C ATOM 459 CD PRO A 31 -2.584 -32.899 -4.297 1.00 25.33 C ATOM 0 HA PRO A 31 -0.151 -32.724 -6.458 1.00 3.13 H new ATOM 0 HB2 PRO A 31 -0.983 -30.251 -5.504 1.00 74.14 H new ATOM 0 HB3 PRO A 31 -2.019 -31.201 -6.550 1.00 74.14 H new ATOM 0 HG2 PRO A 31 -2.081 -30.948 -3.549 1.00 43.43 H new ATOM 0 HG3 PRO A 31 -3.419 -30.956 -4.680 1.00 43.43 H new ATOM 0 HD2 PRO A 31 -2.743 -33.175 -3.254 1.00 25.33 H new ATOM 0 HD3 PRO A 31 -3.428 -33.294 -4.863 1.00 25.33 H new ATOM 467 N SER A 32 1.846 -31.864 -5.408 1.00 21.51 N ATOM 468 CA SER A 32 3.105 -31.485 -4.776 1.00 75.24 C ATOM 469 C SER A 32 3.547 -30.099 -5.236 1.00 32.21 C ATOM 470 O SER A 32 2.833 -29.422 -5.975 1.00 30.12 O ATOM 471 CB SER A 32 4.191 -32.513 -5.099 1.00 3.34 C ATOM 472 OG SER A 32 4.927 -32.133 -6.248 1.00 44.24 O ATOM 0 H SER A 32 1.912 -32.034 -6.412 1.00 21.51 H new ATOM 0 HA SER A 32 2.949 -31.458 -3.698 1.00 75.24 H new ATOM 0 HB2 SER A 32 4.865 -32.614 -4.248 1.00 3.34 H new ATOM 0 HB3 SER A 32 3.735 -33.490 -5.262 1.00 3.34 H new ATOM 0 HG SER A 32 4.344 -32.166 -7.035 1.00 44.24 H new ATOM 478 N GLU A 33 4.729 -29.685 -4.792 1.00 45.11 N ATOM 479 CA GLU A 33 5.267 -28.379 -5.157 1.00 31.41 C ATOM 480 C GLU A 33 6.038 -28.457 -6.472 1.00 1.55 C ATOM 481 O GLU A 33 6.323 -29.544 -6.973 1.00 40.04 O ATOM 482 CB GLU A 33 6.179 -27.851 -4.048 1.00 42.31 C ATOM 483 CG GLU A 33 5.447 -27.542 -2.753 1.00 50.10 C ATOM 484 CD GLU A 33 5.395 -26.057 -2.452 1.00 54.55 C ATOM 485 OE1 GLU A 33 4.383 -25.416 -2.806 1.00 55.31 O ATOM 486 OE2 GLU A 33 6.365 -25.535 -1.864 1.00 53.03 O ATOM 0 H GLU A 33 5.332 -30.234 -4.180 1.00 45.11 H new ATOM 0 HA GLU A 33 4.430 -27.692 -5.287 1.00 31.41 H new ATOM 0 HB2 GLU A 33 6.958 -28.587 -3.848 1.00 42.31 H new ATOM 0 HB3 GLU A 33 6.677 -26.947 -4.398 1.00 42.31 H new ATOM 0 HG2 GLU A 33 4.431 -27.933 -2.812 1.00 50.10 H new ATOM 0 HG3 GLU A 33 5.940 -28.059 -1.929 1.00 50.10 H new ATOM 493 N ASP A 34 6.372 -27.295 -7.024 1.00 32.34 N ATOM 494 CA ASP A 34 7.110 -27.230 -8.279 1.00 42.14 C ATOM 495 C ASP A 34 8.520 -27.787 -8.110 1.00 44.33 C ATOM 496 O ASP A 34 9.031 -28.487 -8.985 1.00 10.03 O ATOM 497 CB ASP A 34 7.175 -25.787 -8.783 1.00 22.20 C ATOM 498 CG ASP A 34 8.012 -24.898 -7.885 1.00 43.40 C ATOM 499 OD1 ASP A 34 9.188 -24.648 -8.225 1.00 70.55 O ATOM 500 OD2 ASP A 34 7.492 -24.450 -6.842 1.00 53.12 O ATOM 0 H ASP A 34 6.143 -26.386 -6.622 1.00 32.34 H new ATOM 0 HA ASP A 34 6.584 -27.840 -9.013 1.00 42.14 H new ATOM 0 HB2 ASP A 34 7.591 -25.775 -9.791 1.00 22.20 H new ATOM 0 HB3 ASP A 34 6.165 -25.383 -8.850 1.00 22.20 H new ATOM 505 N ASP A 35 9.144 -27.470 -6.981 1.00 44.12 N ATOM 506 CA ASP A 35 10.496 -27.938 -6.697 1.00 71.31 C ATOM 507 C ASP A 35 10.531 -29.459 -6.583 1.00 21.13 C ATOM 508 O ASP A 35 11.588 -30.077 -6.704 1.00 41.32 O ATOM 509 CB ASP A 35 11.017 -27.305 -5.406 1.00 63.21 C ATOM 510 CG ASP A 35 11.185 -25.803 -5.525 1.00 20.14 C ATOM 511 OD1 ASP A 35 10.430 -25.067 -4.856 1.00 12.24 O ATOM 512 OD2 ASP A 35 12.072 -25.364 -6.286 1.00 0.13 O ATOM 0 H ASP A 35 8.735 -26.891 -6.247 1.00 44.12 H new ATOM 0 HA ASP A 35 11.139 -27.639 -7.524 1.00 71.31 H new ATOM 0 HB2 ASP A 35 10.327 -27.527 -4.592 1.00 63.21 H new ATOM 0 HB3 ASP A 35 11.975 -27.755 -5.145 1.00 63.21 H new ATOM 517 N GLY A 36 9.367 -30.057 -6.347 1.00 21.10 N ATOM 518 CA GLY A 36 9.287 -31.500 -6.219 1.00 21.43 C ATOM 519 C GLY A 36 8.802 -31.935 -4.850 1.00 11.10 C ATOM 520 O GLY A 36 8.165 -32.979 -4.711 1.00 34.42 O ATOM 0 H GLY A 36 8.478 -29.568 -6.242 1.00 21.10 H new ATOM 0 HA2 GLY A 36 8.614 -31.892 -6.981 1.00 21.43 H new ATOM 0 HA3 GLY A 36 10.269 -31.933 -6.408 1.00 21.43 H new ATOM 524 N THR A 37 9.105 -31.133 -3.834 1.00 40.41 N ATOM 525 CA THR A 37 8.698 -31.441 -2.469 1.00 3.10 C ATOM 526 C THR A 37 7.182 -31.388 -2.322 1.00 0.13 C ATOM 527 O THR A 37 6.457 -31.259 -3.308 1.00 15.30 O ATOM 528 CB THR A 37 9.335 -30.467 -1.460 1.00 21.25 C ATOM 529 OG1 THR A 37 8.776 -29.159 -1.621 1.00 40.24 O ATOM 530 CG2 THR A 37 10.844 -30.406 -1.645 1.00 12.14 C ATOM 0 H THR A 37 9.631 -30.265 -3.931 1.00 40.41 H new ATOM 0 HA THR A 37 9.045 -32.452 -2.256 1.00 3.10 H new ATOM 0 HB THR A 37 9.123 -30.831 -0.455 1.00 21.25 H new ATOM 0 HG1 THR A 37 9.484 -28.487 -1.529 1.00 40.24 H new ATOM 0 HG21 THR A 37 11.272 -29.712 -0.921 1.00 12.14 H new ATOM 0 HG22 THR A 37 11.270 -31.398 -1.492 1.00 12.14 H new ATOM 0 HG23 THR A 37 11.073 -30.065 -2.654 1.00 12.14 H new ATOM 538 N VAL A 38 6.708 -31.488 -1.084 1.00 4.43 N ATOM 539 CA VAL A 38 5.277 -31.449 -0.807 1.00 63.12 C ATOM 540 C VAL A 38 4.980 -30.617 0.435 1.00 52.20 C ATOM 541 O VAL A 38 5.654 -30.745 1.458 1.00 73.30 O ATOM 542 CB VAL A 38 4.705 -32.866 -0.612 1.00 1.32 C ATOM 543 CG1 VAL A 38 3.271 -32.798 -0.108 1.00 44.23 C ATOM 544 CG2 VAL A 38 4.787 -33.656 -1.909 1.00 35.32 C ATOM 0 H VAL A 38 7.295 -31.597 -0.257 1.00 4.43 H new ATOM 0 HA VAL A 38 4.799 -30.988 -1.672 1.00 63.12 H new ATOM 0 HB VAL A 38 5.304 -33.381 0.139 1.00 1.32 H new ATOM 0 HG11 VAL A 38 2.883 -33.808 0.024 1.00 44.23 H new ATOM 0 HG12 VAL A 38 3.245 -32.272 0.846 1.00 44.23 H new ATOM 0 HG13 VAL A 38 2.656 -32.265 -0.833 1.00 44.23 H new ATOM 0 HG21 VAL A 38 4.379 -34.655 -1.753 1.00 35.32 H new ATOM 0 HG22 VAL A 38 4.213 -33.146 -2.683 1.00 35.32 H new ATOM 0 HG23 VAL A 38 5.828 -33.735 -2.222 1.00 35.32 H new ATOM 554 N LEU A 39 3.966 -29.763 0.340 1.00 63.44 N ATOM 555 CA LEU A 39 3.578 -28.909 1.456 1.00 11.14 C ATOM 556 C LEU A 39 2.956 -29.731 2.580 1.00 31.25 C ATOM 557 O LEU A 39 2.074 -30.558 2.345 1.00 62.45 O ATOM 558 CB LEU A 39 2.591 -27.839 0.986 1.00 5.51 C ATOM 559 CG LEU A 39 2.801 -26.436 1.557 1.00 14.34 C ATOM 560 CD1 LEU A 39 4.097 -25.835 1.037 1.00 64.31 C ATOM 561 CD2 LEU A 39 1.620 -25.539 1.214 1.00 1.35 C ATOM 0 H LEU A 39 3.398 -29.644 -0.499 1.00 63.44 H new ATOM 0 HA LEU A 39 4.476 -28.424 1.839 1.00 11.14 H new ATOM 0 HB2 LEU A 39 2.642 -27.779 -0.101 1.00 5.51 H new ATOM 0 HB3 LEU A 39 1.583 -28.166 1.240 1.00 5.51 H new ATOM 0 HG LEU A 39 2.871 -26.513 2.642 1.00 14.34 H new ATOM 0 HD11 LEU A 39 4.228 -24.837 1.455 1.00 64.31 H new ATOM 0 HD12 LEU A 39 4.935 -26.466 1.333 1.00 64.31 H new ATOM 0 HD13 LEU A 39 4.058 -25.771 -0.050 1.00 64.31 H new ATOM 0 HD21 LEU A 39 1.786 -24.544 1.628 1.00 1.35 H new ATOM 0 HD22 LEU A 39 1.519 -25.469 0.131 1.00 1.35 H new ATOM 0 HD23 LEU A 39 0.708 -25.960 1.637 1.00 1.35 H new ATOM 573 N LEU A 40 3.419 -29.497 3.803 1.00 30.34 N ATOM 574 CA LEU A 40 2.907 -30.215 4.966 1.00 54.33 C ATOM 575 C LEU A 40 1.382 -30.185 4.995 1.00 11.14 C ATOM 576 O LEU A 40 0.740 -31.156 5.394 1.00 33.51 O ATOM 577 CB LEU A 40 3.465 -29.605 6.253 1.00 62.32 C ATOM 578 CG LEU A 40 3.752 -30.586 7.390 1.00 2.03 C ATOM 579 CD1 LEU A 40 4.261 -29.846 8.618 1.00 53.24 C ATOM 580 CD2 LEU A 40 2.505 -31.390 7.729 1.00 43.03 C ATOM 0 H LEU A 40 4.148 -28.816 4.015 1.00 30.34 H new ATOM 0 HA LEU A 40 3.231 -31.253 4.894 1.00 54.33 H new ATOM 0 HB2 LEU A 40 4.389 -29.079 6.012 1.00 62.32 H new ATOM 0 HB3 LEU A 40 2.758 -28.858 6.614 1.00 62.32 H new ATOM 0 HG LEU A 40 4.527 -31.277 7.060 1.00 2.03 H new ATOM 0 HD11 LEU A 40 4.460 -30.560 9.417 1.00 53.24 H new ATOM 0 HD12 LEU A 40 5.180 -29.316 8.368 1.00 53.24 H new ATOM 0 HD13 LEU A 40 3.508 -29.131 8.950 1.00 53.24 H new ATOM 0 HD21 LEU A 40 2.728 -32.083 8.540 1.00 43.03 H new ATOM 0 HD22 LEU A 40 1.709 -30.713 8.039 1.00 43.03 H new ATOM 0 HD23 LEU A 40 2.184 -31.951 6.851 1.00 43.03 H new ATOM 592 N SER A 41 0.809 -29.064 4.569 1.00 74.11 N ATOM 593 CA SER A 41 -0.641 -28.907 4.548 1.00 30.00 C ATOM 594 C SER A 41 -1.300 -30.050 3.783 1.00 74.42 C ATOM 595 O SER A 41 -2.385 -30.511 4.142 1.00 4.24 O ATOM 596 CB SER A 41 -1.021 -27.568 3.914 1.00 40.34 C ATOM 597 OG SER A 41 -1.525 -26.668 4.885 1.00 11.13 O ATOM 0 H SER A 41 1.326 -28.251 4.234 1.00 74.11 H new ATOM 0 HA SER A 41 -0.999 -28.928 5.577 1.00 30.00 H new ATOM 0 HB2 SER A 41 -0.148 -27.132 3.428 1.00 40.34 H new ATOM 0 HB3 SER A 41 -1.771 -27.729 3.139 1.00 40.34 H new ATOM 0 HG SER A 41 -1.759 -25.819 4.454 1.00 11.13 H new ATOM 603 N THR A 42 -0.638 -30.505 2.724 1.00 63.32 N ATOM 604 CA THR A 42 -1.158 -31.594 1.906 1.00 12.50 C ATOM 605 C THR A 42 -1.072 -32.925 2.643 1.00 23.10 C ATOM 606 O THR A 42 -2.024 -33.706 2.649 1.00 4.33 O ATOM 607 CB THR A 42 -0.397 -31.708 0.572 1.00 4.40 C ATOM 608 OG1 THR A 42 -0.539 -30.497 -0.179 1.00 11.44 O ATOM 609 CG2 THR A 42 -0.912 -32.881 -0.247 1.00 32.42 C ATOM 0 H THR A 42 0.260 -30.136 2.412 1.00 63.32 H new ATOM 0 HA THR A 42 -2.203 -31.363 1.700 1.00 12.50 H new ATOM 0 HB THR A 42 0.657 -31.876 0.795 1.00 4.40 H new ATOM 0 HG1 THR A 42 -0.051 -30.577 -1.025 1.00 11.44 H new ATOM 0 HG21 THR A 42 -0.359 -32.941 -1.184 1.00 32.42 H new ATOM 0 HG22 THR A 42 -0.775 -33.805 0.315 1.00 32.42 H new ATOM 0 HG23 THR A 42 -1.972 -32.739 -0.459 1.00 32.42 H new ATOM 617 N VAL A 43 0.076 -33.179 3.265 1.00 53.25 N ATOM 618 CA VAL A 43 0.286 -34.416 4.007 1.00 72.02 C ATOM 619 C VAL A 43 -0.832 -34.648 5.017 1.00 55.42 C ATOM 620 O VAL A 43 -1.236 -35.785 5.264 1.00 52.51 O ATOM 621 CB VAL A 43 1.637 -34.404 4.747 1.00 74.23 C ATOM 622 CG1 VAL A 43 1.599 -35.345 5.942 1.00 44.35 C ATOM 623 CG2 VAL A 43 2.766 -34.778 3.799 1.00 41.33 C ATOM 0 H VAL A 43 0.874 -32.544 3.269 1.00 53.25 H new ATOM 0 HA VAL A 43 0.287 -35.226 3.278 1.00 72.02 H new ATOM 0 HB VAL A 43 1.822 -33.395 5.115 1.00 74.23 H new ATOM 0 HG11 VAL A 43 2.562 -35.324 6.453 1.00 44.35 H new ATOM 0 HG12 VAL A 43 0.816 -35.027 6.630 1.00 44.35 H new ATOM 0 HG13 VAL A 43 1.392 -36.359 5.600 1.00 44.35 H new ATOM 0 HG21 VAL A 43 3.713 -34.765 4.338 1.00 41.33 H new ATOM 0 HG22 VAL A 43 2.590 -35.777 3.400 1.00 41.33 H new ATOM 0 HG23 VAL A 43 2.805 -34.061 2.979 1.00 41.33 H new ATOM 633 N THR A 44 -1.331 -33.561 5.599 1.00 20.31 N ATOM 634 CA THR A 44 -2.403 -33.645 6.583 1.00 24.32 C ATOM 635 C THR A 44 -3.742 -33.930 5.914 1.00 34.42 C ATOM 636 O THR A 44 -4.644 -34.501 6.527 1.00 22.43 O ATOM 637 CB THR A 44 -2.517 -32.345 7.402 1.00 62.43 C ATOM 638 OG1 THR A 44 -2.989 -31.281 6.568 1.00 64.22 O ATOM 639 CG2 THR A 44 -1.173 -31.966 8.005 1.00 22.00 C ATOM 0 H THR A 44 -1.009 -32.613 5.406 1.00 20.31 H new ATOM 0 HA THR A 44 -2.153 -34.467 7.254 1.00 24.32 H new ATOM 0 HB THR A 44 -3.226 -32.513 8.212 1.00 62.43 H new ATOM 0 HG1 THR A 44 -2.424 -31.216 5.770 1.00 64.22 H new ATOM 0 HG21 THR A 44 -1.278 -31.045 8.579 1.00 22.00 H new ATOM 0 HG22 THR A 44 -0.830 -32.766 8.662 1.00 22.00 H new ATOM 0 HG23 THR A 44 -0.446 -31.815 7.207 1.00 22.00 H new ATOM 647 N ALA A 45 -3.866 -33.530 4.653 1.00 1.11 N ATOM 648 CA ALA A 45 -5.095 -33.745 3.900 1.00 33.21 C ATOM 649 C ALA A 45 -5.578 -35.185 4.037 1.00 63.30 C ATOM 650 O ALA A 45 -6.751 -35.432 4.317 1.00 45.05 O ATOM 651 CB ALA A 45 -4.885 -33.394 2.435 1.00 40.03 C ATOM 0 H ALA A 45 -3.130 -33.055 4.131 1.00 1.11 H new ATOM 0 HA ALA A 45 -5.863 -33.091 4.312 1.00 33.21 H new ATOM 0 HB1 ALA A 45 -5.811 -33.559 1.885 1.00 40.03 H new ATOM 0 HB2 ALA A 45 -4.594 -32.347 2.350 1.00 40.03 H new ATOM 0 HB3 ALA A 45 -4.099 -34.024 2.019 1.00 40.03 H new ATOM 657 N GLN A 46 -4.666 -36.131 3.837 1.00 21.54 N ATOM 658 CA GLN A 46 -5.000 -37.547 3.937 1.00 33.25 C ATOM 659 C GLN A 46 -4.395 -38.162 5.195 1.00 10.12 C ATOM 660 O GLN A 46 -4.974 -39.066 5.797 1.00 34.22 O ATOM 661 CB GLN A 46 -4.506 -38.298 2.700 1.00 72.31 C ATOM 662 CG GLN A 46 -4.412 -37.428 1.457 1.00 2.33 C ATOM 663 CD GLN A 46 -2.994 -36.978 1.166 1.00 3.44 C ATOM 664 OE1 GLN A 46 -2.662 -35.801 1.311 1.00 44.31 O ATOM 665 NE2 GLN A 46 -2.148 -37.915 0.754 1.00 2.50 N ATOM 0 H GLN A 46 -3.691 -35.943 3.605 1.00 21.54 H new ATOM 0 HA GLN A 46 -6.085 -37.635 3.997 1.00 33.25 H new ATOM 0 HB2 GLN A 46 -3.525 -38.723 2.911 1.00 72.31 H new ATOM 0 HB3 GLN A 46 -5.178 -39.132 2.499 1.00 72.31 H new ATOM 0 HG2 GLN A 46 -4.796 -37.982 0.601 1.00 2.33 H new ATOM 0 HG3 GLN A 46 -5.049 -36.552 1.582 1.00 2.33 H new ATOM 0 HE21 GLN A 46 -2.466 -38.878 0.648 1.00 2.50 H new ATOM 0 HE22 GLN A 46 -1.180 -37.671 0.544 1.00 2.50 H new ATOM 674 N PHE A 47 -3.226 -37.666 5.587 1.00 51.33 N ATOM 675 CA PHE A 47 -2.541 -38.167 6.772 1.00 32.24 C ATOM 676 C PHE A 47 -2.501 -37.105 7.867 1.00 31.23 C ATOM 677 O PHE A 47 -1.474 -36.475 8.118 1.00 2.34 O ATOM 678 CB PHE A 47 -1.119 -38.605 6.419 1.00 65.23 C ATOM 679 CG PHE A 47 -0.974 -39.088 5.004 1.00 52.34 C ATOM 680 CD1 PHE A 47 -0.013 -38.544 4.167 1.00 51.12 C ATOM 681 CD2 PHE A 47 -1.800 -40.085 4.510 1.00 12.21 C ATOM 682 CE1 PHE A 47 0.123 -38.986 2.864 1.00 14.12 C ATOM 683 CE2 PHE A 47 -1.669 -40.531 3.209 1.00 62.03 C ATOM 684 CZ PHE A 47 -0.707 -39.980 2.384 1.00 32.13 C ATOM 0 H PHE A 47 -2.733 -36.917 5.101 1.00 51.33 H new ATOM 0 HA PHE A 47 -3.096 -39.028 7.145 1.00 32.24 H new ATOM 0 HB2 PHE A 47 -0.439 -37.768 6.580 1.00 65.23 H new ATOM 0 HB3 PHE A 47 -0.813 -39.400 7.099 1.00 65.23 H new ATOM 0 HD1 PHE A 47 0.638 -37.765 4.537 1.00 51.12 H new ATOM 0 HD2 PHE A 47 -2.555 -40.518 5.149 1.00 12.21 H new ATOM 0 HE1 PHE A 47 0.877 -38.555 2.223 1.00 14.12 H new ATOM 0 HE2 PHE A 47 -2.318 -41.310 2.837 1.00 62.03 H new ATOM 0 HZ PHE A 47 -0.604 -40.326 1.366 1.00 32.13 H new ATOM 694 N PRO A 48 -3.646 -36.901 8.535 1.00 33.12 N ATOM 695 CA PRO A 48 -3.769 -35.916 9.614 1.00 62.11 C ATOM 696 C PRO A 48 -2.999 -36.327 10.864 1.00 4.22 C ATOM 697 O PRO A 48 -3.167 -37.434 11.373 1.00 64.33 O ATOM 698 CB PRO A 48 -5.273 -35.886 9.898 1.00 64.31 C ATOM 699 CG PRO A 48 -5.768 -37.221 9.459 1.00 64.12 C ATOM 700 CD PRO A 48 -4.910 -37.617 8.289 1.00 44.40 C ATOM 0 HA PRO A 48 -3.356 -34.948 9.331 1.00 62.11 H new ATOM 0 HB2 PRO A 48 -5.473 -35.718 10.956 1.00 64.31 H new ATOM 0 HB3 PRO A 48 -5.764 -35.082 9.349 1.00 64.31 H new ATOM 0 HG2 PRO A 48 -5.690 -37.951 10.265 1.00 64.12 H new ATOM 0 HG3 PRO A 48 -6.819 -37.173 9.174 1.00 64.12 H new ATOM 0 HD2 PRO A 48 -4.759 -38.696 8.248 1.00 44.40 H new ATOM 0 HD3 PRO A 48 -5.361 -37.322 7.342 1.00 44.40 H new ATOM 708 N GLY A 49 -2.153 -35.426 11.356 1.00 61.04 N ATOM 709 CA GLY A 49 -1.370 -35.714 12.543 1.00 43.01 C ATOM 710 C GLY A 49 -0.004 -36.284 12.213 1.00 55.22 C ATOM 711 O GLY A 49 0.947 -36.113 12.974 1.00 63.10 O ATOM 0 H GLY A 49 -1.996 -34.502 10.953 1.00 61.04 H new ATOM 0 HA2 GLY A 49 -1.248 -34.800 13.125 1.00 43.01 H new ATOM 0 HA3 GLY A 49 -1.913 -36.421 13.170 1.00 43.01 H new ATOM 715 N ALA A 50 0.092 -36.964 11.075 1.00 33.44 N ATOM 716 CA ALA A 50 1.350 -37.561 10.646 1.00 25.13 C ATOM 717 C ALA A 50 2.488 -36.548 10.710 1.00 42.44 C ATOM 718 O ALA A 50 2.390 -35.455 10.150 1.00 2.44 O ATOM 719 CB ALA A 50 1.217 -38.120 9.237 1.00 15.24 C ATOM 0 H ALA A 50 -0.687 -37.115 10.434 1.00 33.44 H new ATOM 0 HA ALA A 50 1.586 -38.378 11.328 1.00 25.13 H new ATOM 0 HB1 ALA A 50 2.165 -38.563 8.930 1.00 15.24 H new ATOM 0 HB2 ALA A 50 0.438 -38.882 9.220 1.00 15.24 H new ATOM 0 HB3 ALA A 50 0.953 -37.316 8.550 1.00 15.24 H new ATOM 725 N CYS A 51 3.565 -36.917 11.394 1.00 43.43 N ATOM 726 CA CYS A 51 4.722 -36.038 11.531 1.00 33.32 C ATOM 727 C CYS A 51 5.783 -36.369 10.487 1.00 60.20 C ATOM 728 O CYS A 51 6.422 -35.476 9.932 1.00 72.54 O ATOM 729 CB CYS A 51 5.315 -36.159 12.935 1.00 5.44 C ATOM 730 SG CYS A 51 5.958 -34.605 13.601 1.00 51.12 S ATOM 0 H CYS A 51 3.662 -37.818 11.862 1.00 43.43 H new ATOM 0 HA CYS A 51 4.390 -35.012 11.371 1.00 33.32 H new ATOM 0 HB2 CYS A 51 4.549 -36.542 13.610 1.00 5.44 H new ATOM 0 HB3 CYS A 51 6.119 -36.894 12.916 1.00 5.44 H new ATOM 0 HG CYS A 51 6.436 -34.808 14.793 1.00 51.12 H new ATOM 736 N GLY A 52 5.967 -37.660 10.226 1.00 70.01 N ATOM 737 CA GLY A 52 6.953 -38.086 9.250 1.00 23.34 C ATOM 738 C GLY A 52 6.499 -39.296 8.457 1.00 3.25 C ATOM 739 O GLY A 52 5.744 -40.129 8.960 1.00 61.22 O ATOM 0 H GLY A 52 5.451 -38.418 10.673 1.00 70.01 H new ATOM 0 HA2 GLY A 52 7.161 -37.264 8.565 1.00 23.34 H new ATOM 0 HA3 GLY A 52 7.887 -38.320 9.760 1.00 23.34 H new ATOM 743 N LEU A 53 6.958 -39.393 7.215 1.00 44.43 N ATOM 744 CA LEU A 53 6.594 -40.509 6.349 1.00 14.21 C ATOM 745 C LEU A 53 7.815 -41.358 6.011 1.00 0.42 C ATOM 746 O LEU A 53 8.914 -40.835 5.825 1.00 22.23 O ATOM 747 CB LEU A 53 5.946 -39.992 5.063 1.00 30.12 C ATOM 748 CG LEU A 53 4.885 -38.905 5.236 1.00 10.41 C ATOM 749 CD1 LEU A 53 4.035 -39.179 6.467 1.00 2.11 C ATOM 750 CD2 LEU A 53 5.537 -37.533 5.331 1.00 64.22 C ATOM 0 H LEU A 53 7.583 -38.712 6.784 1.00 44.43 H new ATOM 0 HA LEU A 53 5.878 -41.133 6.884 1.00 14.21 H new ATOM 0 HB2 LEU A 53 6.732 -39.605 4.414 1.00 30.12 H new ATOM 0 HB3 LEU A 53 5.491 -40.836 4.544 1.00 30.12 H new ATOM 0 HG LEU A 53 4.235 -38.917 4.361 1.00 10.41 H new ATOM 0 HD11 LEU A 53 3.286 -38.395 6.574 1.00 2.11 H new ATOM 0 HD12 LEU A 53 3.538 -40.143 6.359 1.00 2.11 H new ATOM 0 HD13 LEU A 53 4.671 -39.196 7.352 1.00 2.11 H new ATOM 0 HD21 LEU A 53 4.767 -36.772 5.454 1.00 64.22 H new ATOM 0 HD22 LEU A 53 6.211 -37.509 6.187 1.00 64.22 H new ATOM 0 HD23 LEU A 53 6.101 -37.334 4.420 1.00 64.22 H new ATOM 762 N ARG A 54 7.614 -42.669 5.931 1.00 2.15 N ATOM 763 CA ARG A 54 8.699 -43.590 5.615 1.00 71.22 C ATOM 764 C ARG A 54 8.568 -44.114 4.188 1.00 72.32 C ATOM 765 O ARG A 54 7.530 -43.946 3.547 1.00 61.23 O ATOM 766 CB ARG A 54 8.707 -44.760 6.600 1.00 20.15 C ATOM 767 CG ARG A 54 10.101 -45.176 7.040 1.00 22.23 C ATOM 768 CD ARG A 54 10.147 -45.482 8.529 1.00 25.12 C ATOM 769 NE ARG A 54 9.349 -46.656 8.872 1.00 65.33 N ATOM 770 CZ ARG A 54 9.450 -47.301 10.029 1.00 62.45 C ATOM 771 NH1 ARG A 54 10.310 -46.888 10.949 1.00 1.02 N ATOM 772 NH2 ARG A 54 8.689 -48.362 10.267 1.00 64.25 N ATOM 0 H ARG A 54 6.710 -43.117 6.081 1.00 2.15 H new ATOM 0 HA ARG A 54 9.640 -43.046 5.700 1.00 71.22 H new ATOM 0 HB2 ARG A 54 8.124 -44.487 7.480 1.00 20.15 H new ATOM 0 HB3 ARG A 54 8.210 -45.614 6.140 1.00 20.15 H new ATOM 0 HG2 ARG A 54 10.414 -46.055 6.477 1.00 22.23 H new ATOM 0 HG3 ARG A 54 10.809 -44.380 6.809 1.00 22.23 H new ATOM 0 HD2 ARG A 54 11.181 -45.645 8.834 1.00 25.12 H new ATOM 0 HD3 ARG A 54 9.782 -44.620 9.088 1.00 25.12 H new ATOM 0 HE ARG A 54 8.677 -47.000 8.186 1.00 65.33 H new ATOM 0 HH11 ARG A 54 10.896 -46.073 10.770 1.00 1.02 H new ATOM 0 HH12 ARG A 54 10.385 -47.385 11.836 1.00 1.02 H new ATOM 0 HH21 ARG A 54 8.026 -48.683 9.561 1.00 64.25 H new ATOM 0 HH22 ARG A 54 8.767 -48.857 11.156 1.00 64.25 H new ATOM 786 N TYR A 55 9.626 -44.749 3.697 1.00 63.02 N ATOM 787 CA TYR A 55 9.631 -45.295 2.345 1.00 71.12 C ATOM 788 C TYR A 55 9.501 -46.815 2.371 1.00 52.13 C ATOM 789 O TYR A 55 10.254 -47.502 3.061 1.00 13.13 O ATOM 790 CB TYR A 55 10.914 -44.894 1.615 1.00 71.33 C ATOM 791 CG TYR A 55 10.676 -43.997 0.421 1.00 3.12 C ATOM 792 CD1 TYR A 55 11.231 -42.724 0.363 1.00 31.21 C ATOM 793 CD2 TYR A 55 9.897 -44.421 -0.648 1.00 34.14 C ATOM 794 CE1 TYR A 55 11.016 -41.900 -0.725 1.00 21.40 C ATOM 795 CE2 TYR A 55 9.678 -43.605 -1.740 1.00 53.23 C ATOM 796 CZ TYR A 55 10.239 -42.345 -1.774 1.00 62.43 C ATOM 797 OH TYR A 55 10.022 -41.529 -2.860 1.00 43.33 O ATOM 0 H TYR A 55 10.492 -44.898 4.215 1.00 63.02 H new ATOM 0 HA TYR A 55 8.774 -44.884 1.811 1.00 71.12 H new ATOM 0 HB2 TYR A 55 11.576 -44.385 2.315 1.00 71.33 H new ATOM 0 HB3 TYR A 55 11.431 -45.795 1.285 1.00 71.33 H new ATOM 0 HD1 TYR A 55 11.841 -42.373 1.182 1.00 31.21 H new ATOM 0 HD2 TYR A 55 9.455 -45.406 -0.625 1.00 34.14 H new ATOM 0 HE1 TYR A 55 11.454 -40.913 -0.754 1.00 21.40 H new ATOM 0 HE2 TYR A 55 9.071 -43.951 -2.563 1.00 53.23 H new ATOM 0 HH TYR A 55 10.623 -41.789 -3.589 1.00 43.33 H new ATOM 807 N ARG A 56 8.540 -47.333 1.612 1.00 2.04 N ATOM 808 CA ARG A 56 8.310 -48.771 1.548 1.00 72.12 C ATOM 809 C ARG A 56 8.261 -49.249 0.100 1.00 72.34 C ATOM 810 O ARG A 56 7.227 -49.155 -0.561 1.00 4.31 O ATOM 811 CB ARG A 56 7.005 -49.133 2.260 1.00 50.42 C ATOM 812 CG ARG A 56 6.481 -50.515 1.906 1.00 10.14 C ATOM 813 CD ARG A 56 7.548 -51.581 2.100 1.00 34.31 C ATOM 814 NE ARG A 56 7.062 -52.912 1.746 1.00 72.23 N ATOM 815 CZ ARG A 56 7.708 -54.034 2.044 1.00 40.24 C ATOM 816 NH1 ARG A 56 8.860 -53.985 2.698 1.00 61.30 N ATOM 817 NH2 ARG A 56 7.202 -55.207 1.687 1.00 34.42 N ATOM 0 H ARG A 56 7.909 -46.778 1.034 1.00 2.04 H new ATOM 0 HA ARG A 56 9.140 -49.269 2.050 1.00 72.12 H new ATOM 0 HB2 ARG A 56 7.161 -49.078 3.337 1.00 50.42 H new ATOM 0 HB3 ARG A 56 6.247 -48.391 2.010 1.00 50.42 H new ATOM 0 HG2 ARG A 56 5.616 -50.747 2.527 1.00 10.14 H new ATOM 0 HG3 ARG A 56 6.142 -50.522 0.870 1.00 10.14 H new ATOM 0 HD2 ARG A 56 8.418 -51.338 1.490 1.00 34.31 H new ATOM 0 HD3 ARG A 56 7.877 -51.580 3.139 1.00 34.31 H new ATOM 0 HE ARG A 56 6.178 -52.984 1.242 1.00 72.23 H new ATOM 0 HH11 ARG A 56 9.252 -53.085 2.973 1.00 61.30 H new ATOM 0 HH12 ARG A 56 9.354 -54.848 2.926 1.00 61.30 H new ATOM 0 HH21 ARG A 56 6.316 -55.248 1.183 1.00 34.42 H new ATOM 0 HH22 ARG A 56 7.699 -56.068 1.916 1.00 34.42 H new ATOM 831 N ASN A 57 9.386 -49.763 -0.387 1.00 41.51 N ATOM 832 CA ASN A 57 9.472 -50.255 -1.757 1.00 51.54 C ATOM 833 C ASN A 57 9.621 -51.773 -1.782 1.00 11.31 C ATOM 834 O ASN A 57 10.629 -52.330 -1.346 1.00 52.43 O ATOM 835 CB ASN A 57 10.651 -49.603 -2.482 1.00 65.32 C ATOM 836 CG ASN A 57 10.331 -48.202 -2.965 1.00 71.04 C ATOM 837 OD1 ASN A 57 9.931 -48.088 -4.227 1.00 41.32 O flip ATOM 838 ND2 ASN A 57 10.441 -47.234 -2.213 1.00 23.23 N flip ATOM 0 H ASN A 57 10.251 -49.850 0.147 1.00 41.51 H new ATOM 0 HA ASN A 57 8.547 -49.991 -2.270 1.00 51.54 H new ATOM 0 HB2 ASN A 57 11.510 -49.566 -1.812 1.00 65.32 H new ATOM 0 HB3 ASN A 57 10.937 -50.221 -3.333 1.00 65.32 H new ATOM 0 HD21 ASN A 57 10.752 -47.368 -1.251 1.00 23.23 H new ATOM 0 HD22 ASN A 57 10.221 -46.297 -2.552 1.00 23.23 H new ATOM 962 N VAL A 66 11.264 -40.679 3.331 1.00 44.40 N ATOM 963 CA VAL A 66 10.908 -39.332 2.901 1.00 2.45 C ATOM 964 C VAL A 66 11.495 -38.283 3.839 1.00 2.42 C ATOM 965 O VAL A 66 11.281 -38.329 5.051 1.00 54.44 O ATOM 966 CB VAL A 66 9.380 -39.149 2.836 1.00 3.25 C ATOM 967 CG1 VAL A 66 9.029 -37.706 2.506 1.00 35.30 C ATOM 968 CG2 VAL A 66 8.773 -40.101 1.817 1.00 21.15 C ATOM 0 HA VAL A 66 11.325 -39.197 1.903 1.00 2.45 H new ATOM 0 HB VAL A 66 8.961 -39.385 3.814 1.00 3.25 H new ATOM 0 HG11 VAL A 66 7.945 -37.596 2.464 1.00 35.30 H new ATOM 0 HG12 VAL A 66 9.431 -37.048 3.277 1.00 35.30 H new ATOM 0 HG13 VAL A 66 9.458 -37.439 1.540 1.00 35.30 H new ATOM 0 HG21 VAL A 66 7.693 -39.958 1.784 1.00 21.15 H new ATOM 0 HG22 VAL A 66 9.196 -39.899 0.833 1.00 21.15 H new ATOM 0 HG23 VAL A 66 8.995 -41.129 2.103 1.00 21.15 H new ATOM 978 N ARG A 67 12.237 -37.337 3.271 1.00 75.31 N ATOM 979 CA ARG A 67 12.855 -36.276 4.056 1.00 25.43 C ATOM 980 C ARG A 67 11.838 -35.195 4.406 1.00 13.25 C ATOM 981 O ARG A 67 10.982 -34.846 3.592 1.00 11.53 O ATOM 982 CB ARG A 67 14.026 -35.661 3.288 1.00 42.51 C ATOM 983 CG ARG A 67 14.573 -34.393 3.924 1.00 20.22 C ATOM 984 CD ARG A 67 15.159 -34.669 5.300 1.00 43.20 C ATOM 985 NE ARG A 67 15.297 -33.449 6.091 1.00 41.33 N ATOM 986 CZ ARG A 67 16.311 -32.600 5.962 1.00 23.44 C ATOM 987 NH1 ARG A 67 17.271 -32.838 5.079 1.00 21.22 N ATOM 988 NH2 ARG A 67 16.366 -31.511 6.718 1.00 24.33 N ATOM 0 H ARG A 67 12.424 -37.284 2.270 1.00 75.31 H new ATOM 0 HA ARG A 67 13.227 -36.713 4.983 1.00 25.43 H new ATOM 0 HB2 ARG A 67 14.828 -36.396 3.215 1.00 42.51 H new ATOM 0 HB3 ARG A 67 13.705 -35.438 2.271 1.00 42.51 H new ATOM 0 HG2 ARG A 67 15.340 -33.963 3.280 1.00 20.22 H new ATOM 0 HG3 ARG A 67 13.776 -33.654 4.008 1.00 20.22 H new ATOM 0 HD2 ARG A 67 14.520 -35.375 5.831 1.00 43.20 H new ATOM 0 HD3 ARG A 67 16.135 -35.142 5.190 1.00 43.20 H new ATOM 0 HE ARG A 67 14.576 -33.237 6.780 1.00 41.33 H new ATOM 0 HH11 ARG A 67 17.232 -33.674 4.497 1.00 21.22 H new ATOM 0 HH12 ARG A 67 18.048 -32.185 4.982 1.00 21.22 H new ATOM 0 HH21 ARG A 67 15.630 -31.325 7.399 1.00 24.33 H new ATOM 0 HH22 ARG A 67 17.145 -30.860 6.618 1.00 24.33 H new ATOM 1002 N LEU A 68 11.936 -34.669 5.622 1.00 2.42 N ATOM 1003 CA LEU A 68 11.024 -33.627 6.081 1.00 1.31 C ATOM 1004 C LEU A 68 11.795 -32.434 6.637 1.00 44.22 C ATOM 1005 O LEU A 68 12.564 -32.567 7.589 1.00 31.13 O ATOM 1006 CB LEU A 68 10.081 -34.181 7.150 1.00 20.51 C ATOM 1007 CG LEU A 68 9.139 -33.170 7.804 1.00 30.34 C ATOM 1008 CD1 LEU A 68 9.836 -32.457 8.953 1.00 73.03 C ATOM 1009 CD2 LEU A 68 8.637 -32.166 6.777 1.00 61.54 C ATOM 0 H LEU A 68 12.638 -34.947 6.308 1.00 2.42 H new ATOM 0 HA LEU A 68 10.437 -33.291 5.226 1.00 1.31 H new ATOM 0 HB2 LEU A 68 9.479 -34.971 6.701 1.00 20.51 H new ATOM 0 HB3 LEU A 68 10.683 -34.645 7.932 1.00 20.51 H new ATOM 0 HG LEU A 68 8.281 -33.709 8.205 1.00 30.34 H new ATOM 0 HD11 LEU A 68 9.150 -31.741 9.407 1.00 73.03 H new ATOM 0 HD12 LEU A 68 10.145 -33.188 9.701 1.00 73.03 H new ATOM 0 HD13 LEU A 68 10.713 -31.931 8.576 1.00 73.03 H new ATOM 0 HD21 LEU A 68 7.968 -31.454 7.261 1.00 61.54 H new ATOM 0 HD22 LEU A 68 9.484 -31.632 6.346 1.00 61.54 H new ATOM 0 HD23 LEU A 68 8.099 -32.691 5.988 1.00 61.54 H new ATOM 1021 N VAL A 69 11.584 -31.267 6.036 1.00 15.15 N ATOM 1022 CA VAL A 69 12.256 -30.049 6.473 1.00 20.22 C ATOM 1023 C VAL A 69 11.304 -28.859 6.455 1.00 52.30 C ATOM 1024 O VAL A 69 10.756 -28.506 5.411 1.00 32.22 O ATOM 1025 CB VAL A 69 13.474 -29.732 5.586 1.00 43.33 C ATOM 1026 CG1 VAL A 69 13.086 -29.761 4.115 1.00 22.33 C ATOM 1027 CG2 VAL A 69 14.070 -28.383 5.961 1.00 34.25 C ATOM 0 H VAL A 69 10.953 -31.140 5.245 1.00 15.15 H new ATOM 0 HA VAL A 69 12.595 -30.223 7.494 1.00 20.22 H new ATOM 0 HB VAL A 69 14.231 -30.498 5.753 1.00 43.33 H new ATOM 0 HG11 VAL A 69 13.960 -29.535 3.504 1.00 22.33 H new ATOM 0 HG12 VAL A 69 12.710 -30.751 3.857 1.00 22.33 H new ATOM 0 HG13 VAL A 69 12.310 -29.018 3.929 1.00 22.33 H new ATOM 0 HG21 VAL A 69 14.930 -28.175 5.324 1.00 34.25 H new ATOM 0 HG22 VAL A 69 13.320 -27.603 5.824 1.00 34.25 H new ATOM 0 HG23 VAL A 69 14.387 -28.403 7.004 1.00 34.25 H new ATOM 1037 N GLU A 70 11.112 -28.243 7.618 1.00 64.24 N ATOM 1038 CA GLU A 70 10.225 -27.092 7.735 1.00 44.34 C ATOM 1039 C GLU A 70 8.789 -27.474 7.390 1.00 32.35 C ATOM 1040 O GLU A 70 8.003 -26.640 6.943 1.00 32.23 O ATOM 1041 CB GLU A 70 10.697 -25.961 6.818 1.00 63.33 C ATOM 1042 CG GLU A 70 12.178 -25.647 6.951 1.00 31.21 C ATOM 1043 CD GLU A 70 12.441 -24.177 7.215 1.00 60.32 C ATOM 1044 OE1 GLU A 70 13.081 -23.865 8.241 1.00 54.51 O ATOM 1045 OE2 GLU A 70 12.008 -23.340 6.396 1.00 74.20 O ATOM 0 H GLU A 70 11.559 -28.522 8.491 1.00 64.24 H new ATOM 0 HA GLU A 70 10.253 -26.748 8.769 1.00 44.34 H new ATOM 0 HB2 GLU A 70 10.483 -26.230 5.784 1.00 63.33 H new ATOM 0 HB3 GLU A 70 10.122 -25.062 7.039 1.00 63.33 H new ATOM 0 HG2 GLU A 70 12.600 -26.239 7.763 1.00 31.21 H new ATOM 0 HG3 GLU A 70 12.693 -25.946 6.038 1.00 31.21 H new ATOM 1052 N GLY A 71 8.454 -28.744 7.602 1.00 15.53 N ATOM 1053 CA GLY A 71 7.113 -29.216 7.309 1.00 50.52 C ATOM 1054 C GLY A 71 6.972 -29.712 5.883 1.00 1.34 C ATOM 1055 O GLY A 71 6.124 -30.556 5.594 1.00 14.22 O ATOM 0 H GLY A 71 9.087 -29.453 7.971 1.00 15.53 H new ATOM 0 HA2 GLY A 71 6.856 -30.021 7.998 1.00 50.52 H new ATOM 0 HA3 GLY A 71 6.401 -28.409 7.482 1.00 50.52 H new ATOM 1059 N ILE A 72 7.804 -29.186 4.991 1.00 51.23 N ATOM 1060 CA ILE A 72 7.767 -29.580 3.588 1.00 63.30 C ATOM 1061 C ILE A 72 8.476 -30.913 3.373 1.00 30.42 C ATOM 1062 O ILE A 72 9.681 -31.032 3.600 1.00 71.13 O ATOM 1063 CB ILE A 72 8.418 -28.515 2.686 1.00 10.33 C ATOM 1064 CG1 ILE A 72 7.679 -27.182 2.820 1.00 54.23 C ATOM 1065 CG2 ILE A 72 8.426 -28.980 1.238 1.00 54.33 C ATOM 1066 CD1 ILE A 72 8.553 -26.053 3.320 1.00 60.32 C ATOM 0 H ILE A 72 8.512 -28.486 5.214 1.00 51.23 H new ATOM 0 HA ILE A 72 6.716 -29.681 3.317 1.00 63.30 H new ATOM 0 HB ILE A 72 9.450 -28.371 3.006 1.00 10.33 H new ATOM 0 HG12 ILE A 72 7.264 -26.907 1.850 1.00 54.23 H new ATOM 0 HG13 ILE A 72 6.838 -27.309 3.502 1.00 54.23 H new ATOM 0 HG21 ILE A 72 8.889 -28.216 0.613 1.00 54.33 H new ATOM 0 HG22 ILE A 72 8.992 -29.908 1.157 1.00 54.33 H new ATOM 0 HG23 ILE A 72 7.402 -29.150 0.905 1.00 54.33 H new ATOM 0 HD11 ILE A 72 7.963 -25.139 3.390 1.00 60.32 H new ATOM 0 HD12 ILE A 72 8.947 -26.307 4.304 1.00 60.32 H new ATOM 0 HD13 ILE A 72 9.380 -25.898 2.627 1.00 60.32 H new ATOM 1078 N LEU A 73 7.721 -31.914 2.933 1.00 21.14 N ATOM 1079 CA LEU A 73 8.277 -33.240 2.685 1.00 11.14 C ATOM 1080 C LEU A 73 9.083 -33.259 1.391 1.00 44.12 C ATOM 1081 O LEU A 73 8.523 -33.188 0.297 1.00 73.44 O ATOM 1082 CB LEU A 73 7.157 -34.279 2.617 1.00 32.41 C ATOM 1083 CG LEU A 73 6.545 -34.695 3.955 1.00 34.41 C ATOM 1084 CD1 LEU A 73 7.620 -35.219 4.894 1.00 31.23 C ATOM 1085 CD2 LEU A 73 5.804 -33.527 4.589 1.00 55.03 C ATOM 0 H LEU A 73 6.723 -31.833 2.741 1.00 21.14 H new ATOM 0 HA LEU A 73 8.944 -33.488 3.510 1.00 11.14 H new ATOM 0 HB2 LEU A 73 6.362 -33.886 1.983 1.00 32.41 H new ATOM 0 HB3 LEU A 73 7.545 -35.171 2.125 1.00 32.41 H new ATOM 0 HG LEU A 73 5.830 -35.497 3.771 1.00 34.41 H new ATOM 0 HD11 LEU A 73 7.166 -35.510 5.841 1.00 31.23 H new ATOM 0 HD12 LEU A 73 8.106 -36.084 4.444 1.00 31.23 H new ATOM 0 HD13 LEU A 73 8.360 -34.439 5.071 1.00 31.23 H new ATOM 0 HD21 LEU A 73 5.375 -33.842 5.540 1.00 55.03 H new ATOM 0 HD22 LEU A 73 6.499 -32.704 4.758 1.00 55.03 H new ATOM 0 HD23 LEU A 73 5.007 -33.197 3.923 1.00 55.03 H new ATOM 1097 N HIS A 74 10.402 -33.357 1.523 1.00 45.43 N ATOM 1098 CA HIS A 74 11.287 -33.388 0.363 1.00 55.00 C ATOM 1099 C HIS A 74 11.313 -34.779 -0.262 1.00 65.51 C ATOM 1100 O HIS A 74 11.159 -35.785 0.431 1.00 40.33 O ATOM 1101 CB HIS A 74 12.701 -32.968 0.762 1.00 24.03 C ATOM 1102 CG HIS A 74 13.290 -31.920 -0.131 1.00 53.32 C ATOM 1103 ND1 HIS A 74 13.460 -32.097 -1.488 1.00 5.30 N ATOM 1104 CD2 HIS A 74 13.746 -30.676 0.145 1.00 43.20 C ATOM 1105 CE1 HIS A 74 13.998 -31.008 -2.007 1.00 44.45 C ATOM 1106 NE2 HIS A 74 14.181 -30.130 -1.038 1.00 4.14 N ATOM 0 H HIS A 74 10.882 -33.416 2.421 1.00 45.43 H new ATOM 0 HA HIS A 74 10.903 -32.684 -0.375 1.00 55.00 H new ATOM 0 HB2 HIS A 74 12.685 -32.594 1.786 1.00 24.03 H new ATOM 0 HB3 HIS A 74 13.348 -33.846 0.754 1.00 24.03 H new ATOM 0 HD2 HIS A 74 13.764 -30.201 1.115 1.00 43.20 H new ATOM 0 HE1 HIS A 74 14.246 -30.861 -3.048 1.00 44.45 H new ATOM 0 HE2 HIS A 74 14.580 -29.198 -1.150 1.00 4.14 H new ATOM 1114 N ALA A 75 11.510 -34.829 -1.576 1.00 31.24 N ATOM 1115 CA ALA A 75 11.558 -36.097 -2.293 1.00 42.13 C ATOM 1116 C ALA A 75 12.998 -36.541 -2.526 1.00 61.42 C ATOM 1117 O ALA A 75 13.926 -35.733 -2.552 1.00 63.00 O ATOM 1118 CB ALA A 75 10.819 -35.982 -3.618 1.00 15.10 C ATOM 0 H ALA A 75 11.639 -34.006 -2.165 1.00 31.24 H new ATOM 0 HA ALA A 75 11.067 -36.852 -1.679 1.00 42.13 H new ATOM 0 HB1 ALA A 75 10.863 -36.936 -4.143 1.00 15.10 H new ATOM 0 HB2 ALA A 75 9.778 -35.717 -3.432 1.00 15.10 H new ATOM 0 HB3 ALA A 75 11.286 -35.210 -4.229 1.00 15.10 H new ATOM 1124 N PRO A 76 13.191 -37.857 -2.699 1.00 64.42 N ATOM 1125 CA PRO A 76 14.517 -38.439 -2.933 1.00 14.13 C ATOM 1126 C PRO A 76 15.075 -38.077 -4.305 1.00 32.12 C ATOM 1127 O PRO A 76 14.481 -37.286 -5.038 1.00 4.10 O ATOM 1128 CB PRO A 76 14.264 -39.946 -2.838 1.00 43.25 C ATOM 1129 CG PRO A 76 12.826 -40.112 -3.189 1.00 50.31 C ATOM 1130 CD PRO A 76 12.131 -38.879 -2.681 1.00 10.03 C ATOM 0 HA PRO A 76 15.256 -38.071 -2.221 1.00 14.13 H new ATOM 0 HB2 PRO A 76 14.905 -40.499 -3.524 1.00 43.25 H new ATOM 0 HB3 PRO A 76 14.472 -40.320 -1.836 1.00 43.25 H new ATOM 0 HG2 PRO A 76 12.697 -40.217 -4.266 1.00 50.31 H new ATOM 0 HG3 PRO A 76 12.413 -41.010 -2.729 1.00 50.31 H new ATOM 0 HD2 PRO A 76 11.292 -38.599 -3.319 1.00 10.03 H new ATOM 0 HD3 PRO A 76 11.733 -39.027 -1.677 1.00 10.03 H new ATOM 1138 N ASP A 77 16.218 -38.661 -4.646 1.00 21.21 N ATOM 1139 CA ASP A 77 16.856 -38.401 -5.931 1.00 72.24 C ATOM 1140 C ASP A 77 16.171 -39.185 -7.046 1.00 72.53 C ATOM 1141 O ASP A 77 16.527 -39.058 -8.217 1.00 70.33 O ATOM 1142 CB ASP A 77 18.340 -38.766 -5.872 1.00 31.23 C ATOM 1143 CG ASP A 77 18.569 -40.265 -5.901 1.00 42.53 C ATOM 1144 OD1 ASP A 77 17.846 -40.990 -5.186 1.00 62.04 O ATOM 1145 OD2 ASP A 77 19.471 -40.712 -6.640 1.00 1.31 O ATOM 0 H ASP A 77 16.722 -39.318 -4.050 1.00 21.21 H new ATOM 0 HA ASP A 77 16.760 -37.337 -6.147 1.00 72.24 H new ATOM 0 HB2 ASP A 77 18.858 -38.306 -6.713 1.00 31.23 H new ATOM 0 HB3 ASP A 77 18.777 -38.352 -4.963 1.00 31.23 H new ATOM 1150 N ALA A 78 15.187 -39.997 -6.673 1.00 73.24 N ATOM 1151 CA ALA A 78 14.451 -40.801 -7.642 1.00 24.35 C ATOM 1152 C ALA A 78 13.031 -40.277 -7.824 1.00 60.44 C ATOM 1153 O ALA A 78 12.415 -40.476 -8.871 1.00 25.42 O ATOM 1154 CB ALA A 78 14.426 -42.259 -7.206 1.00 65.04 C ATOM 0 H ALA A 78 14.881 -40.116 -5.707 1.00 73.24 H new ATOM 0 HA ALA A 78 14.963 -40.728 -8.602 1.00 24.35 H new ATOM 0 HB1 ALA A 78 13.874 -42.848 -7.938 1.00 65.04 H new ATOM 0 HB2 ALA A 78 15.447 -42.635 -7.134 1.00 65.04 H new ATOM 0 HB3 ALA A 78 13.940 -42.340 -6.234 1.00 65.04 H new ATOM 1160 N GLY A 79 12.516 -39.607 -6.798 1.00 54.03 N ATOM 1161 CA GLY A 79 11.171 -39.066 -6.866 1.00 52.22 C ATOM 1162 C GLY A 79 10.216 -39.765 -5.919 1.00 10.10 C ATOM 1163 O GLY A 79 10.589 -40.730 -5.252 1.00 12.02 O ATOM 0 H GLY A 79 13.006 -39.429 -5.921 1.00 54.03 H new ATOM 0 HA2 GLY A 79 11.198 -38.002 -6.630 1.00 52.22 H new ATOM 0 HA3 GLY A 79 10.797 -39.157 -7.886 1.00 52.22 H new ATOM 1167 N TRP A 80 8.982 -39.277 -5.858 1.00 44.24 N ATOM 1168 CA TRP A 80 7.972 -39.861 -4.984 1.00 13.32 C ATOM 1169 C TRP A 80 7.669 -41.300 -5.387 1.00 15.50 C ATOM 1170 O TRP A 80 7.825 -42.224 -4.590 1.00 11.51 O ATOM 1171 CB TRP A 80 6.690 -39.026 -5.023 1.00 24.31 C ATOM 1172 CG TRP A 80 6.861 -37.649 -4.457 1.00 50.00 C ATOM 1173 CD1 TRP A 80 6.756 -36.467 -5.132 1.00 54.34 C ATOM 1174 CD2 TRP A 80 7.169 -37.312 -3.100 1.00 61.11 C ATOM 1175 NE1 TRP A 80 6.980 -35.415 -4.277 1.00 13.01 N ATOM 1176 CE2 TRP A 80 7.235 -35.907 -3.024 1.00 73.02 C ATOM 1177 CE3 TRP A 80 7.394 -38.060 -1.941 1.00 71.24 C ATOM 1178 CZ2 TRP A 80 7.517 -35.238 -1.836 1.00 72.40 C ATOM 1179 CZ3 TRP A 80 7.674 -37.395 -0.763 1.00 21.10 C ATOM 1180 CH2 TRP A 80 7.733 -35.996 -0.717 1.00 52.10 C ATOM 0 H TRP A 80 8.657 -38.479 -6.403 1.00 44.24 H new ATOM 0 HA TRP A 80 8.365 -39.864 -3.967 1.00 13.32 H new ATOM 0 HB2 TRP A 80 6.348 -38.947 -6.055 1.00 24.31 H new ATOM 0 HB3 TRP A 80 5.910 -39.545 -4.467 1.00 24.31 H new ATOM 0 HD1 TRP A 80 6.530 -36.373 -6.184 1.00 54.34 H new ATOM 0 HE1 TRP A 80 6.960 -34.428 -4.533 1.00 13.01 H new ATOM 0 HE3 TRP A 80 7.350 -39.139 -1.966 1.00 71.24 H new ATOM 0 HZ2 TRP A 80 7.564 -34.160 -1.799 1.00 72.40 H new ATOM 0 HZ3 TRP A 80 7.850 -37.963 0.138 1.00 21.10 H new ATOM 0 HH2 TRP A 80 7.953 -35.506 0.220 1.00 52.10 H new ATOM 1191 N GLY A 81 7.234 -41.483 -6.630 1.00 50.53 N ATOM 1192 CA GLY A 81 6.916 -42.812 -7.117 1.00 21.32 C ATOM 1193 C GLY A 81 5.507 -43.240 -6.756 1.00 24.30 C ATOM 1194 O GLY A 81 4.669 -42.409 -6.410 1.00 73.43 O ATOM 0 H GLY A 81 7.096 -40.734 -7.308 1.00 50.53 H new ATOM 0 HA2 GLY A 81 7.033 -42.836 -8.200 1.00 21.32 H new ATOM 0 HA3 GLY A 81 7.627 -43.527 -6.703 1.00 21.32 H new ATOM 1198 N ASN A 82 5.246 -44.541 -6.838 1.00 44.11 N ATOM 1199 CA ASN A 82 3.928 -45.078 -6.520 1.00 3.54 C ATOM 1200 C ASN A 82 4.034 -46.213 -5.505 1.00 54.55 C ATOM 1201 O ASN A 82 3.257 -47.168 -5.543 1.00 53.32 O ATOM 1202 CB ASN A 82 3.237 -45.576 -7.790 1.00 61.42 C ATOM 1203 CG ASN A 82 3.088 -44.486 -8.833 1.00 54.22 C ATOM 1204 OD1 ASN A 82 1.990 -43.979 -9.064 1.00 52.15 O ATOM 1205 ND2 ASN A 82 4.194 -44.120 -9.469 1.00 5.40 N ATOM 0 H ASN A 82 5.930 -45.243 -7.122 1.00 44.11 H new ATOM 0 HA ASN A 82 3.332 -44.277 -6.082 1.00 3.54 H new ATOM 0 HB2 ASN A 82 3.809 -46.402 -8.211 1.00 61.42 H new ATOM 0 HB3 ASN A 82 2.252 -45.968 -7.535 1.00 61.42 H new ATOM 0 HD21 ASN A 82 4.155 -43.391 -10.182 1.00 5.40 H new ATOM 0 HD22 ASN A 82 5.083 -44.568 -9.245 1.00 5.40 H new ATOM 1212 N LEU A 83 4.999 -46.101 -4.600 1.00 33.25 N ATOM 1213 CA LEU A 83 5.206 -47.117 -3.574 1.00 21.53 C ATOM 1214 C LEU A 83 4.406 -46.793 -2.316 1.00 41.01 C ATOM 1215 O LEU A 83 3.645 -45.826 -2.284 1.00 5.51 O ATOM 1216 CB LEU A 83 6.693 -47.229 -3.232 1.00 32.05 C ATOM 1217 CG LEU A 83 7.436 -45.908 -3.031 1.00 64.03 C ATOM 1218 CD1 LEU A 83 7.874 -45.333 -4.370 1.00 33.43 C ATOM 1219 CD2 LEU A 83 6.563 -44.913 -2.281 1.00 41.22 C ATOM 0 H LEU A 83 5.650 -45.317 -4.555 1.00 33.25 H new ATOM 0 HA LEU A 83 4.857 -48.072 -3.968 1.00 21.53 H new ATOM 0 HB2 LEU A 83 6.793 -47.821 -2.322 1.00 32.05 H new ATOM 0 HB3 LEU A 83 7.188 -47.784 -4.029 1.00 32.05 H new ATOM 0 HG LEU A 83 8.326 -46.102 -2.433 1.00 64.03 H new ATOM 0 HD11 LEU A 83 8.401 -44.393 -4.207 1.00 33.43 H new ATOM 0 HD12 LEU A 83 8.537 -46.039 -4.870 1.00 33.43 H new ATOM 0 HD13 LEU A 83 6.998 -45.155 -4.993 1.00 33.43 H new ATOM 0 HD21 LEU A 83 7.109 -43.979 -2.147 1.00 41.22 H new ATOM 0 HD22 LEU A 83 5.654 -44.724 -2.852 1.00 41.22 H new ATOM 0 HD23 LEU A 83 6.300 -45.322 -1.306 1.00 41.22 H new ATOM 1231 N VAL A 84 4.585 -47.607 -1.281 1.00 32.33 N ATOM 1232 CA VAL A 84 3.882 -47.405 -0.019 1.00 64.21 C ATOM 1233 C VAL A 84 4.732 -46.603 0.960 1.00 31.35 C ATOM 1234 O VAL A 84 5.952 -46.519 0.816 1.00 33.11 O ATOM 1235 CB VAL A 84 3.498 -48.748 0.631 1.00 45.22 C ATOM 1236 CG1 VAL A 84 2.448 -48.537 1.711 1.00 64.30 C ATOM 1237 CG2 VAL A 84 3.003 -49.727 -0.423 1.00 13.33 C ATOM 0 H VAL A 84 5.211 -48.413 -1.291 1.00 32.33 H new ATOM 0 HA VAL A 84 2.973 -46.848 -0.248 1.00 64.21 H new ATOM 0 HB VAL A 84 4.386 -49.173 1.100 1.00 45.22 H new ATOM 0 HG11 VAL A 84 2.189 -49.496 2.159 1.00 64.30 H new ATOM 0 HG12 VAL A 84 2.844 -47.873 2.479 1.00 64.30 H new ATOM 0 HG13 VAL A 84 1.557 -48.090 1.270 1.00 64.30 H new ATOM 0 HG21 VAL A 84 2.736 -50.670 0.053 1.00 13.33 H new ATOM 0 HG22 VAL A 84 2.127 -49.312 -0.922 1.00 13.33 H new ATOM 0 HG23 VAL A 84 3.790 -49.901 -1.156 1.00 13.33 H new ATOM 1247 N TYR A 85 4.079 -46.016 1.957 1.00 24.24 N ATOM 1248 CA TYR A 85 4.774 -45.219 2.961 1.00 45.20 C ATOM 1249 C TYR A 85 4.295 -45.572 4.365 1.00 32.15 C ATOM 1250 O TYR A 85 3.130 -45.915 4.569 1.00 51.53 O ATOM 1251 CB TYR A 85 4.559 -43.728 2.697 1.00 43.34 C ATOM 1252 CG TYR A 85 3.474 -43.112 3.550 1.00 1.34 C ATOM 1253 CD1 TYR A 85 3.741 -42.684 4.845 1.00 34.45 C ATOM 1254 CD2 TYR A 85 2.182 -42.958 3.063 1.00 43.12 C ATOM 1255 CE1 TYR A 85 2.752 -42.122 5.630 1.00 41.34 C ATOM 1256 CE2 TYR A 85 1.188 -42.395 3.839 1.00 0.02 C ATOM 1257 CZ TYR A 85 1.478 -41.979 5.122 1.00 53.31 C ATOM 1258 OH TYR A 85 0.490 -41.419 5.899 1.00 53.31 O ATOM 0 H TYR A 85 3.070 -46.077 2.091 1.00 24.24 H new ATOM 0 HA TYR A 85 5.838 -45.444 2.893 1.00 45.20 H new ATOM 0 HB2 TYR A 85 5.494 -43.198 2.875 1.00 43.34 H new ATOM 0 HB3 TYR A 85 4.307 -43.586 1.646 1.00 43.34 H new ATOM 0 HD1 TYR A 85 4.738 -42.792 5.245 1.00 34.45 H new ATOM 0 HD2 TYR A 85 1.951 -43.284 2.060 1.00 43.12 H new ATOM 0 HE1 TYR A 85 2.976 -41.797 6.635 1.00 41.34 H new ATOM 0 HE2 TYR A 85 0.189 -42.281 3.444 1.00 0.02 H new ATOM 0 HH TYR A 85 -0.142 -40.936 5.327 1.00 53.31 H new ATOM 1268 N VAL A 86 5.202 -45.486 5.333 1.00 44.31 N ATOM 1269 CA VAL A 86 4.873 -45.794 6.719 1.00 25.15 C ATOM 1270 C VAL A 86 4.908 -44.539 7.585 1.00 71.24 C ATOM 1271 O VAL A 86 5.946 -43.891 7.717 1.00 64.52 O ATOM 1272 CB VAL A 86 5.843 -46.837 7.308 1.00 53.33 C ATOM 1273 CG1 VAL A 86 5.502 -47.122 8.762 1.00 34.13 C ATOM 1274 CG2 VAL A 86 5.813 -48.115 6.484 1.00 65.12 C ATOM 0 H VAL A 86 6.171 -45.205 5.182 1.00 44.31 H new ATOM 0 HA VAL A 86 3.863 -46.205 6.720 1.00 25.15 H new ATOM 0 HB VAL A 86 6.854 -46.431 7.270 1.00 53.33 H new ATOM 0 HG11 VAL A 86 6.197 -47.861 9.161 1.00 34.13 H new ATOM 0 HG12 VAL A 86 5.579 -46.202 9.341 1.00 34.13 H new ATOM 0 HG13 VAL A 86 4.485 -47.508 8.828 1.00 34.13 H new ATOM 0 HG21 VAL A 86 6.503 -48.841 6.913 1.00 65.12 H new ATOM 0 HG22 VAL A 86 4.804 -48.527 6.488 1.00 65.12 H new ATOM 0 HG23 VAL A 86 6.110 -47.894 5.459 1.00 65.12 H new ATOM 1284 N VAL A 87 3.765 -44.201 8.173 1.00 31.21 N ATOM 1285 CA VAL A 87 3.664 -43.024 9.028 1.00 70.32 C ATOM 1286 C VAL A 87 4.648 -43.103 10.189 1.00 3.53 C ATOM 1287 O VAL A 87 5.147 -44.177 10.522 1.00 11.32 O ATOM 1288 CB VAL A 87 2.239 -42.858 9.587 1.00 13.34 C ATOM 1289 CG1 VAL A 87 1.281 -42.424 8.489 1.00 53.25 C ATOM 1290 CG2 VAL A 87 1.767 -44.150 10.237 1.00 5.12 C ATOM 0 H VAL A 87 2.896 -44.725 8.073 1.00 31.21 H new ATOM 0 HA VAL A 87 3.906 -42.160 8.409 1.00 70.32 H new ATOM 0 HB VAL A 87 2.256 -42.079 10.350 1.00 13.34 H new ATOM 0 HG11 VAL A 87 0.279 -42.312 8.904 1.00 53.25 H new ATOM 0 HG12 VAL A 87 1.611 -41.471 8.074 1.00 53.25 H new ATOM 0 HG13 VAL A 87 1.266 -43.177 7.701 1.00 53.25 H new ATOM 0 HG21 VAL A 87 0.758 -44.014 10.626 1.00 5.12 H new ATOM 0 HG22 VAL A 87 1.765 -44.950 9.497 1.00 5.12 H new ATOM 0 HG23 VAL A 87 2.439 -44.413 11.054 1.00 5.12 H new ATOM 1300 N ASN A 88 4.923 -41.956 10.803 1.00 63.10 N ATOM 1301 CA ASN A 88 5.849 -41.894 11.928 1.00 33.44 C ATOM 1302 C ASN A 88 5.407 -40.840 12.939 1.00 43.35 C ATOM 1303 O ASN A 88 5.823 -39.683 12.866 1.00 61.10 O ATOM 1304 CB ASN A 88 7.264 -41.584 11.436 1.00 74.13 C ATOM 1305 CG ASN A 88 7.798 -42.653 10.502 1.00 1.00 C ATOM 1306 OD1 ASN A 88 7.820 -43.836 10.843 1.00 42.24 O ATOM 1307 ND2 ASN A 88 8.232 -42.240 9.317 1.00 4.10 N ATOM 0 H ASN A 88 4.518 -41.058 10.540 1.00 63.10 H new ATOM 0 HA ASN A 88 5.849 -42.867 12.420 1.00 33.44 H new ATOM 0 HB2 ASN A 88 7.265 -40.623 10.922 1.00 74.13 H new ATOM 0 HB3 ASN A 88 7.931 -41.488 12.293 1.00 74.13 H new ATOM 0 HD21 ASN A 88 8.603 -42.913 8.647 1.00 4.10 H new ATOM 0 HD22 ASN A 88 8.195 -41.249 9.077 1.00 4.10 H new