USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 359 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 SER OG : rot -115:sc= -0.0559 USER MOD Set 1.2: A 46 THR OG1 : rot 119:sc= 0.735 USER MOD Single : A 11 SER OG : rot 32:sc= 0.311 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 167:sc= 0.988 (180deg=0.36) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS :FLIP no HD1:sc= -0.695 F(o=-1.8!,f=-0.7) USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 30:sc= 1.49 USER MOD Single : A 52 SER OG : rot 34:sc= 0.689 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.00975 USER MOD Single : A 59 THR OG1 : rot 89:sc= 1.28 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -109:sc= 2.38 (180deg=0.125) USER MOD Single : A 64 HIS : no HE2:sc= 1.02 K(o=1,f=-6.5!) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 11 65.022 -8.490 -4.946 1.00 0.00 N ATOM 164 CA SER A 11 63.766 -7.763 -4.855 1.00 0.00 C ATOM 165 C SER A 11 64.004 -6.262 -5.014 1.00 0.00 C ATOM 166 O SER A 11 63.162 -5.536 -5.543 1.00 0.00 O ATOM 167 CB SER A 11 63.106 -8.042 -3.502 1.00 0.00 C ATOM 168 OG SER A 11 63.185 -9.419 -3.166 1.00 0.00 O ATOM 0 HA SER A 11 63.108 -8.099 -5.657 1.00 0.00 H new ATOM 0 HB2 SER A 11 63.592 -7.448 -2.728 1.00 0.00 H new ATOM 0 HB3 SER A 11 62.061 -7.732 -3.533 1.00 0.00 H new ATOM 0 HG SER A 11 64.006 -9.800 -3.540 1.00 0.00 H new ATOM 174 N TYR A 12 65.168 -5.810 -4.564 1.00 0.00 N ATOM 175 CA TYR A 12 65.502 -4.394 -4.587 1.00 0.00 C ATOM 176 C TYR A 12 66.451 -4.083 -5.741 1.00 0.00 C ATOM 177 O TYR A 12 67.411 -4.817 -5.980 1.00 0.00 O ATOM 178 CB TYR A 12 66.136 -3.973 -3.255 1.00 0.00 C ATOM 179 CG TYR A 12 65.192 -4.023 -2.070 1.00 0.00 C ATOM 180 CD1 TYR A 12 64.610 -5.217 -1.662 1.00 0.00 C ATOM 181 CD2 TYR A 12 64.889 -2.872 -1.357 1.00 0.00 C ATOM 182 CE1 TYR A 12 63.751 -5.261 -0.581 1.00 0.00 C ATOM 183 CE2 TYR A 12 64.033 -2.909 -0.272 1.00 0.00 C ATOM 184 CZ TYR A 12 63.467 -4.106 0.111 1.00 0.00 C ATOM 185 OH TYR A 12 62.616 -4.149 1.193 1.00 0.00 O ATOM 0 H TYR A 12 65.899 -6.408 -4.177 1.00 0.00 H new ATOM 0 HA TYR A 12 64.582 -3.829 -4.733 1.00 0.00 H new ATOM 0 HB2 TYR A 12 66.989 -4.620 -3.052 1.00 0.00 H new ATOM 0 HB3 TYR A 12 66.522 -2.958 -3.355 1.00 0.00 H new ATOM 0 HD1 TYR A 12 64.833 -6.127 -2.200 1.00 0.00 H new ATOM 0 HD2 TYR A 12 65.329 -1.932 -1.654 1.00 0.00 H new ATOM 0 HE1 TYR A 12 63.305 -6.197 -0.280 1.00 0.00 H new ATOM 0 HE2 TYR A 12 63.809 -2.004 0.273 1.00 0.00 H new ATOM 0 HH TYR A 12 62.522 -3.250 1.571 1.00 0.00 H new ATOM 195 N PRO A 13 66.178 -3.002 -6.486 1.00 0.00 N ATOM 196 CA PRO A 13 67.007 -2.580 -7.615 1.00 0.00 C ATOM 197 C PRO A 13 68.186 -1.698 -7.194 1.00 0.00 C ATOM 198 O PRO A 13 68.363 -1.394 -6.011 1.00 0.00 O ATOM 199 CB PRO A 13 66.020 -1.784 -8.464 1.00 0.00 C ATOM 200 CG PRO A 13 65.079 -1.173 -7.480 1.00 0.00 C ATOM 201 CD PRO A 13 65.016 -2.111 -6.300 1.00 0.00 C ATOM 0 HA PRO A 13 67.470 -3.424 -8.126 1.00 0.00 H new ATOM 0 HB2 PRO A 13 66.529 -1.020 -9.051 1.00 0.00 H new ATOM 0 HB3 PRO A 13 65.493 -2.429 -9.168 1.00 0.00 H new ATOM 0 HG2 PRO A 13 65.427 -0.187 -7.172 1.00 0.00 H new ATOM 0 HG3 PRO A 13 64.091 -1.039 -7.921 1.00 0.00 H new ATOM 0 HD2 PRO A 13 65.076 -1.569 -5.356 1.00 0.00 H new ATOM 0 HD3 PRO A 13 64.082 -2.672 -6.286 1.00 0.00 H new ATOM 209 N VAL A 14 68.986 -1.284 -8.172 1.00 0.00 N ATOM 210 CA VAL A 14 70.131 -0.418 -7.912 1.00 0.00 C ATOM 211 C VAL A 14 69.711 1.048 -7.987 1.00 0.00 C ATOM 212 O VAL A 14 68.902 1.428 -8.837 1.00 0.00 O ATOM 213 CB VAL A 14 71.277 -0.670 -8.921 1.00 0.00 C ATOM 214 CG1 VAL A 14 72.476 0.223 -8.624 1.00 0.00 C ATOM 215 CG2 VAL A 14 71.692 -2.133 -8.908 1.00 0.00 C ATOM 0 H VAL A 14 68.862 -1.535 -9.153 1.00 0.00 H new ATOM 0 HA VAL A 14 70.495 -0.650 -6.911 1.00 0.00 H new ATOM 0 HB VAL A 14 70.906 -0.422 -9.916 1.00 0.00 H new ATOM 0 HG11 VAL A 14 73.266 0.024 -9.348 1.00 0.00 H new ATOM 0 HG12 VAL A 14 72.176 1.269 -8.691 1.00 0.00 H new ATOM 0 HG13 VAL A 14 72.844 0.015 -7.619 1.00 0.00 H new ATOM 0 HG21 VAL A 14 72.499 -2.289 -9.624 1.00 0.00 H new ATOM 0 HG22 VAL A 14 72.035 -2.405 -7.910 1.00 0.00 H new ATOM 0 HG23 VAL A 14 70.840 -2.755 -9.181 1.00 0.00 H new ATOM 225 N GLY A 15 70.249 1.863 -7.090 1.00 0.00 N ATOM 226 CA GLY A 15 69.932 3.275 -7.094 1.00 0.00 C ATOM 227 C GLY A 15 68.722 3.583 -6.243 1.00 0.00 C ATOM 228 O GLY A 15 68.170 4.683 -6.305 1.00 0.00 O ATOM 0 H GLY A 15 70.899 1.571 -6.360 1.00 0.00 H new ATOM 0 HA2 GLY A 15 70.788 3.840 -6.726 1.00 0.00 H new ATOM 0 HA3 GLY A 15 69.749 3.603 -8.117 1.00 0.00 H new ATOM 232 N LEU A 16 68.306 2.606 -5.452 1.00 0.00 N ATOM 233 CA LEU A 16 67.170 2.777 -4.564 1.00 0.00 C ATOM 234 C LEU A 16 67.639 3.260 -3.200 1.00 0.00 C ATOM 235 O LEU A 16 68.540 2.669 -2.599 1.00 0.00 O ATOM 236 CB LEU A 16 66.396 1.462 -4.419 1.00 0.00 C ATOM 237 CG LEU A 16 65.148 1.537 -3.534 1.00 0.00 C ATOM 238 CD1 LEU A 16 64.126 2.499 -4.123 1.00 0.00 C ATOM 239 CD2 LEU A 16 64.540 0.156 -3.352 1.00 0.00 C ATOM 0 H LEU A 16 68.741 1.684 -5.408 1.00 0.00 H new ATOM 0 HA LEU A 16 66.505 3.525 -4.995 1.00 0.00 H new ATOM 0 HB2 LEU A 16 66.099 1.122 -5.411 1.00 0.00 H new ATOM 0 HB3 LEU A 16 67.067 0.706 -4.011 1.00 0.00 H new ATOM 0 HG LEU A 16 65.445 1.914 -2.555 1.00 0.00 H new ATOM 0 HD11 LEU A 16 63.248 2.537 -3.478 1.00 0.00 H new ATOM 0 HD12 LEU A 16 64.564 3.494 -4.198 1.00 0.00 H new ATOM 0 HD13 LEU A 16 63.833 2.156 -5.115 1.00 0.00 H new ATOM 0 HD21 LEU A 16 63.654 0.229 -2.721 1.00 0.00 H new ATOM 0 HD22 LEU A 16 64.260 -0.249 -4.324 1.00 0.00 H new ATOM 0 HD23 LEU A 16 65.269 -0.503 -2.880 1.00 0.00 H new ATOM 251 N ALA A 17 67.043 4.346 -2.732 1.00 0.00 N ATOM 252 CA ALA A 17 67.367 4.891 -1.426 1.00 0.00 C ATOM 253 C ALA A 17 66.618 4.135 -0.337 1.00 0.00 C ATOM 254 O ALA A 17 65.406 3.927 -0.431 1.00 0.00 O ATOM 255 CB ALA A 17 67.040 6.375 -1.376 1.00 0.00 C ATOM 0 H ALA A 17 66.330 4.868 -3.241 1.00 0.00 H new ATOM 0 HA ALA A 17 68.436 4.771 -1.252 1.00 0.00 H new ATOM 0 HB1 ALA A 17 67.288 6.769 -0.391 1.00 0.00 H new ATOM 0 HB2 ALA A 17 67.620 6.901 -2.134 1.00 0.00 H new ATOM 0 HB3 ALA A 17 65.977 6.520 -1.567 1.00 0.00 H new ATOM 261 N VAL A 18 67.344 3.719 0.688 1.00 0.00 N ATOM 262 CA VAL A 18 66.770 2.928 1.767 1.00 0.00 C ATOM 263 C VAL A 18 67.328 3.373 3.114 1.00 0.00 C ATOM 264 O VAL A 18 68.431 3.915 3.188 1.00 0.00 O ATOM 265 CB VAL A 18 67.057 1.415 1.584 1.00 0.00 C ATOM 266 CG1 VAL A 18 66.342 0.860 0.361 1.00 0.00 C ATOM 267 CG2 VAL A 18 68.555 1.159 1.482 1.00 0.00 C ATOM 0 H VAL A 18 68.339 3.917 0.796 1.00 0.00 H new ATOM 0 HA VAL A 18 65.692 3.088 1.739 1.00 0.00 H new ATOM 0 HB VAL A 18 66.673 0.898 2.463 1.00 0.00 H new ATOM 0 HG11 VAL A 18 66.564 -0.203 0.261 1.00 0.00 H new ATOM 0 HG12 VAL A 18 65.267 0.997 0.475 1.00 0.00 H new ATOM 0 HG13 VAL A 18 66.683 1.387 -0.530 1.00 0.00 H new ATOM 0 HG21 VAL A 18 68.734 0.091 1.354 1.00 0.00 H new ATOM 0 HG22 VAL A 18 68.959 1.700 0.626 1.00 0.00 H new ATOM 0 HG23 VAL A 18 69.046 1.502 2.393 1.00 0.00 H new ATOM 277 N GLU A 19 66.558 3.170 4.167 1.00 0.00 N ATOM 278 CA GLU A 19 67.043 3.411 5.515 1.00 0.00 C ATOM 279 C GLU A 19 67.272 2.084 6.219 1.00 0.00 C ATOM 280 O GLU A 19 66.592 1.097 5.928 1.00 0.00 O ATOM 281 CB GLU A 19 66.060 4.264 6.322 1.00 0.00 C ATOM 282 CG GLU A 19 65.927 5.692 5.818 1.00 0.00 C ATOM 283 CD GLU A 19 65.187 6.592 6.791 1.00 0.00 C ATOM 284 OE1 GLU A 19 65.831 7.141 7.710 1.00 0.00 O ATOM 285 OE2 GLU A 19 63.959 6.761 6.649 1.00 0.00 O ATOM 0 H GLU A 19 65.595 2.839 4.116 1.00 0.00 H new ATOM 0 HA GLU A 19 67.982 3.960 5.444 1.00 0.00 H new ATOM 0 HB2 GLU A 19 65.079 3.789 6.301 1.00 0.00 H new ATOM 0 HB3 GLU A 19 66.382 4.285 7.363 1.00 0.00 H new ATOM 0 HG2 GLU A 19 66.920 6.102 5.634 1.00 0.00 H new ATOM 0 HG3 GLU A 19 65.402 5.688 4.863 1.00 0.00 H new ATOM 292 N ILE A 20 68.238 2.054 7.125 1.00 0.00 N ATOM 293 CA ILE A 20 68.508 0.857 7.904 1.00 0.00 C ATOM 294 C ILE A 20 67.340 0.591 8.848 1.00 0.00 C ATOM 295 O ILE A 20 66.935 1.469 9.616 1.00 0.00 O ATOM 296 CB ILE A 20 69.837 0.957 8.701 1.00 0.00 C ATOM 297 CG1 ILE A 20 71.052 0.796 7.774 1.00 0.00 C ATOM 298 CG2 ILE A 20 69.887 -0.091 9.806 1.00 0.00 C ATOM 299 CD1 ILE A 20 71.261 1.936 6.797 1.00 0.00 C ATOM 0 H ILE A 20 68.847 2.844 7.338 1.00 0.00 H new ATOM 0 HA ILE A 20 68.620 0.025 7.209 1.00 0.00 H new ATOM 0 HB ILE A 20 69.874 1.948 9.153 1.00 0.00 H new ATOM 0 HG12 ILE A 20 71.948 0.692 8.387 1.00 0.00 H new ATOM 0 HG13 ILE A 20 70.942 -0.131 7.211 1.00 0.00 H new ATOM 0 HG21 ILE A 20 70.827 -0.001 10.350 1.00 0.00 H new ATOM 0 HG22 ILE A 20 69.054 0.064 10.492 1.00 0.00 H new ATOM 0 HG23 ILE A 20 69.815 -1.086 9.367 1.00 0.00 H new ATOM 0 HD11 ILE A 20 72.141 1.734 6.185 1.00 0.00 H new ATOM 0 HD12 ILE A 20 70.386 2.029 6.154 1.00 0.00 H new ATOM 0 HD13 ILE A 20 71.407 2.865 7.348 1.00 0.00 H new ATOM 499 N ARG A 34 69.744 5.015 10.050 1.00 0.00 N ATOM 500 CA ARG A 34 70.703 5.586 9.122 1.00 0.00 C ATOM 501 C ARG A 34 70.167 5.483 7.698 1.00 0.00 C ATOM 502 O ARG A 34 69.474 4.521 7.365 1.00 0.00 O ATOM 503 CB ARG A 34 72.025 4.831 9.247 1.00 0.00 C ATOM 504 CG ARG A 34 73.215 5.544 8.639 1.00 0.00 C ATOM 505 CD ARG A 34 73.561 6.806 9.406 1.00 0.00 C ATOM 506 NE ARG A 34 74.924 7.244 9.127 1.00 0.00 N ATOM 507 CZ ARG A 34 75.399 8.448 9.423 1.00 0.00 C ATOM 508 NH1 ARG A 34 74.611 9.369 9.965 1.00 0.00 N ATOM 509 NH2 ARG A 34 76.666 8.727 9.168 1.00 0.00 N ATOM 0 HA ARG A 34 70.865 6.638 9.356 1.00 0.00 H new ATOM 0 HB2 ARG A 34 72.227 4.649 10.303 1.00 0.00 H new ATOM 0 HB3 ARG A 34 71.919 3.856 8.770 1.00 0.00 H new ATOM 0 HG2 ARG A 34 74.076 4.875 8.631 1.00 0.00 H new ATOM 0 HG3 ARG A 34 72.997 5.796 7.601 1.00 0.00 H new ATOM 0 HD2 ARG A 34 72.861 7.598 9.140 1.00 0.00 H new ATOM 0 HD3 ARG A 34 73.447 6.626 10.475 1.00 0.00 H new ATOM 0 HE ARG A 34 75.554 6.582 8.675 1.00 0.00 H new ATOM 0 HH11 ARG A 34 73.633 9.154 10.157 1.00 0.00 H new ATOM 0 HH12 ARG A 34 74.984 10.291 10.189 1.00 0.00 H new ATOM 0 HH21 ARG A 34 77.269 8.020 8.747 1.00 0.00 H new ATOM 0 HH22 ARG A 34 77.040 9.649 9.392 1.00 0.00 H new ATOM 523 N LYS A 35 70.469 6.470 6.867 1.00 0.00 N ATOM 524 CA LYS A 35 70.008 6.467 5.485 1.00 0.00 C ATOM 525 C LYS A 35 71.121 6.022 4.547 1.00 0.00 C ATOM 526 O LYS A 35 72.300 6.235 4.829 1.00 0.00 O ATOM 527 CB LYS A 35 69.508 7.859 5.096 1.00 0.00 C ATOM 528 CG LYS A 35 68.286 8.292 5.884 1.00 0.00 C ATOM 529 CD LYS A 35 68.004 9.775 5.736 1.00 0.00 C ATOM 530 CE LYS A 35 66.804 10.187 6.575 1.00 0.00 C ATOM 531 NZ LYS A 35 66.872 9.621 7.951 1.00 0.00 N ATOM 0 H LYS A 35 71.030 7.282 7.124 1.00 0.00 H new ATOM 0 HA LYS A 35 69.184 5.759 5.396 1.00 0.00 H new ATOM 0 HB2 LYS A 35 70.308 8.583 5.251 1.00 0.00 H new ATOM 0 HB3 LYS A 35 69.270 7.869 4.032 1.00 0.00 H new ATOM 0 HG2 LYS A 35 67.419 7.724 5.547 1.00 0.00 H new ATOM 0 HG3 LYS A 35 68.433 8.055 6.938 1.00 0.00 H new ATOM 0 HD2 LYS A 35 68.880 10.348 6.041 1.00 0.00 H new ATOM 0 HD3 LYS A 35 67.818 10.011 4.688 1.00 0.00 H new ATOM 0 HE2 LYS A 35 66.756 11.274 6.631 1.00 0.00 H new ATOM 0 HE3 LYS A 35 65.888 9.852 6.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 66.168 10.092 8.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 66.672 8.601 7.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 67.823 9.775 8.343 1.00 0.00 H new ATOM 545 N GLY A 36 70.740 5.393 3.442 1.00 0.00 N ATOM 546 CA GLY A 36 71.708 4.944 2.464 1.00 0.00 C ATOM 547 C GLY A 36 71.071 4.641 1.120 1.00 0.00 C ATOM 548 O GLY A 36 69.887 4.916 0.907 1.00 0.00 O ATOM 0 H GLY A 36 69.770 5.185 3.206 1.00 0.00 H new ATOM 0 HA2 GLY A 36 72.474 5.709 2.336 1.00 0.00 H new ATOM 0 HA3 GLY A 36 72.209 4.050 2.836 1.00 0.00 H new ATOM 552 N LYS A 37 71.853 4.076 0.212 1.00 0.00 N ATOM 553 CA LYS A 37 71.368 3.731 -1.117 1.00 0.00 C ATOM 554 C LYS A 37 72.033 2.450 -1.614 1.00 0.00 C ATOM 555 O LYS A 37 73.232 2.251 -1.418 1.00 0.00 O ATOM 556 CB LYS A 37 71.641 4.885 -2.088 1.00 0.00 C ATOM 557 CG LYS A 37 71.206 4.605 -3.518 1.00 0.00 C ATOM 558 CD LYS A 37 71.341 5.837 -4.399 1.00 0.00 C ATOM 559 CE LYS A 37 70.395 6.942 -3.958 1.00 0.00 C ATOM 560 NZ LYS A 37 70.515 8.151 -4.810 1.00 0.00 N ATOM 0 H LYS A 37 72.833 3.845 0.373 1.00 0.00 H new ATOM 0 HA LYS A 37 70.293 3.560 -1.064 1.00 0.00 H new ATOM 0 HB2 LYS A 37 71.126 5.777 -1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 37 72.708 5.108 -2.081 1.00 0.00 H new ATOM 0 HG2 LYS A 37 71.809 3.796 -3.930 1.00 0.00 H new ATOM 0 HG3 LYS A 37 70.170 4.266 -3.523 1.00 0.00 H new ATOM 0 HD2 LYS A 37 72.368 6.200 -4.364 1.00 0.00 H new ATOM 0 HD3 LYS A 37 71.133 5.570 -5.435 1.00 0.00 H new ATOM 0 HE2 LYS A 37 69.369 6.575 -3.992 1.00 0.00 H new ATOM 0 HE3 LYS A 37 70.605 7.207 -2.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 69.853 8.879 -4.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 71.487 8.517 -4.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 70.289 7.905 -5.795 1.00 0.00 H new ATOM 574 N ILE A 38 71.251 1.585 -2.243 1.00 0.00 N ATOM 575 CA ILE A 38 71.765 0.328 -2.772 1.00 0.00 C ATOM 576 C ILE A 38 72.567 0.573 -4.045 1.00 0.00 C ATOM 577 O ILE A 38 72.042 1.111 -5.025 1.00 0.00 O ATOM 578 CB ILE A 38 70.620 -0.660 -3.069 1.00 0.00 C ATOM 579 CG1 ILE A 38 69.785 -0.893 -1.807 1.00 0.00 C ATOM 580 CG2 ILE A 38 71.173 -1.977 -3.599 1.00 0.00 C ATOM 581 CD1 ILE A 38 68.577 -1.772 -2.033 1.00 0.00 C ATOM 0 H ILE A 38 70.254 1.731 -2.400 1.00 0.00 H new ATOM 0 HA ILE A 38 72.415 -0.108 -2.013 1.00 0.00 H new ATOM 0 HB ILE A 38 69.977 -0.229 -3.837 1.00 0.00 H new ATOM 0 HG12 ILE A 38 70.416 -1.347 -1.043 1.00 0.00 H new ATOM 0 HG13 ILE A 38 69.455 0.070 -1.417 1.00 0.00 H new ATOM 0 HG21 ILE A 38 70.350 -2.662 -3.803 1.00 0.00 H new ATOM 0 HG22 ILE A 38 71.729 -1.794 -4.518 1.00 0.00 H new ATOM 0 HG23 ILE A 38 71.836 -2.419 -2.855 1.00 0.00 H new ATOM 0 HD11 ILE A 38 68.034 -1.893 -1.095 1.00 0.00 H new ATOM 0 HD12 ILE A 38 67.924 -1.310 -2.773 1.00 0.00 H new ATOM 0 HD13 ILE A 38 68.900 -2.749 -2.393 1.00 0.00 H new ATOM 593 N ILE A 39 73.836 0.183 -4.026 1.00 0.00 N ATOM 594 CA ILE A 39 74.726 0.439 -5.152 1.00 0.00 C ATOM 595 C ILE A 39 75.323 -0.848 -5.720 1.00 0.00 C ATOM 596 O ILE A 39 76.092 -0.804 -6.679 1.00 0.00 O ATOM 597 CB ILE A 39 75.879 1.392 -4.760 1.00 0.00 C ATOM 598 CG1 ILE A 39 76.664 0.826 -3.570 1.00 0.00 C ATOM 599 CG2 ILE A 39 75.337 2.780 -4.442 1.00 0.00 C ATOM 600 CD1 ILE A 39 77.884 1.644 -3.196 1.00 0.00 C ATOM 0 H ILE A 39 74.271 -0.310 -3.246 1.00 0.00 H new ATOM 0 HA ILE A 39 74.110 0.909 -5.918 1.00 0.00 H new ATOM 0 HB ILE A 39 76.561 1.478 -5.606 1.00 0.00 H new ATOM 0 HG12 ILE A 39 76.002 0.764 -2.707 1.00 0.00 H new ATOM 0 HG13 ILE A 39 76.978 -0.191 -3.805 1.00 0.00 H new ATOM 0 HG21 ILE A 39 76.161 3.438 -4.168 1.00 0.00 H new ATOM 0 HG22 ILE A 39 74.828 3.181 -5.318 1.00 0.00 H new ATOM 0 HG23 ILE A 39 74.634 2.715 -3.612 1.00 0.00 H new ATOM 0 HD11 ILE A 39 78.386 1.181 -2.347 1.00 0.00 H new ATOM 0 HD12 ILE A 39 78.568 1.686 -4.044 1.00 0.00 H new ATOM 0 HD13 ILE A 39 77.576 2.655 -2.928 1.00 0.00 H new ATOM 612 N GLU A 40 74.978 -1.989 -5.130 1.00 0.00 N ATOM 613 CA GLU A 40 75.509 -3.269 -5.594 1.00 0.00 C ATOM 614 C GLU A 40 74.642 -4.425 -5.104 1.00 0.00 C ATOM 615 O GLU A 40 73.927 -4.302 -4.105 1.00 0.00 O ATOM 616 CB GLU A 40 76.953 -3.455 -5.114 1.00 0.00 C ATOM 617 CG GLU A 40 77.940 -3.784 -6.227 1.00 0.00 C ATOM 618 CD GLU A 40 77.824 -5.212 -6.722 1.00 0.00 C ATOM 619 OE1 GLU A 40 76.843 -5.529 -7.427 1.00 0.00 O ATOM 620 OE2 GLU A 40 78.714 -6.028 -6.394 1.00 0.00 O ATOM 0 H GLU A 40 74.340 -2.055 -4.337 1.00 0.00 H new ATOM 0 HA GLU A 40 75.497 -3.265 -6.684 1.00 0.00 H new ATOM 0 HB2 GLU A 40 77.278 -2.544 -4.612 1.00 0.00 H new ATOM 0 HB3 GLU A 40 76.978 -4.254 -4.373 1.00 0.00 H new ATOM 0 HG2 GLU A 40 77.778 -3.102 -7.062 1.00 0.00 H new ATOM 0 HG3 GLU A 40 78.954 -3.612 -5.867 1.00 0.00 H new ATOM 627 N HIS A 41 74.717 -5.545 -5.812 1.00 0.00 N ATOM 628 CA HIS A 41 73.949 -6.735 -5.468 1.00 0.00 C ATOM 629 C HIS A 41 74.865 -7.814 -4.911 1.00 0.00 C ATOM 630 O HIS A 41 75.873 -8.160 -5.521 1.00 0.00 O ATOM 631 CB HIS A 41 73.211 -7.292 -6.688 1.00 0.00 C ATOM 632 CG HIS A 41 72.085 -6.436 -7.178 1.00 0.00 C ATOM 633 ND1 HIS A 41 71.903 -5.808 -8.362 1.00 0.00 N flip ATOM 634 CD2 HIS A 41 70.964 -6.161 -6.427 1.00 0.00 C flip ATOM 635 CE1 HIS A 41 70.686 -5.176 -8.305 1.00 0.00 C flip ATOM 636 NE2 HIS A 41 70.142 -5.405 -7.128 1.00 0.00 N flip ATOM 0 H HIS A 41 75.308 -5.654 -6.636 1.00 0.00 H new ATOM 0 HA HIS A 41 73.217 -6.445 -4.714 1.00 0.00 H new ATOM 0 HB2 HIS A 41 73.927 -7.428 -7.499 1.00 0.00 H new ATOM 0 HB3 HIS A 41 72.819 -8.279 -6.440 1.00 0.00 H new ATOM 0 HD2 HIS A 41 70.786 -6.510 -5.421 1.00 0.00 H new ATOM 0 HE1 HIS A 41 70.246 -4.587 -9.096 1.00 0.00 H new ATOM 0 HE2 HIS A 41 69.237 -5.056 -6.812 1.00 0.00 H new ATOM 645 N LEU A 42 74.506 -8.347 -3.760 1.00 0.00 N ATOM 646 CA LEU A 42 75.273 -9.411 -3.135 1.00 0.00 C ATOM 647 C LEU A 42 74.375 -10.611 -2.886 1.00 0.00 C ATOM 648 O LEU A 42 73.158 -10.524 -3.037 1.00 0.00 O ATOM 649 CB LEU A 42 75.864 -8.929 -1.805 1.00 0.00 C ATOM 650 CG LEU A 42 76.851 -7.767 -1.908 1.00 0.00 C ATOM 651 CD1 LEU A 42 77.154 -7.206 -0.528 1.00 0.00 C ATOM 652 CD2 LEU A 42 78.132 -8.221 -2.586 1.00 0.00 C ATOM 0 H LEU A 42 73.681 -8.059 -3.233 1.00 0.00 H new ATOM 0 HA LEU A 42 76.087 -9.696 -3.802 1.00 0.00 H new ATOM 0 HB2 LEU A 42 75.045 -8.631 -1.150 1.00 0.00 H new ATOM 0 HB3 LEU A 42 76.367 -9.769 -1.325 1.00 0.00 H new ATOM 0 HG LEU A 42 76.398 -6.980 -2.511 1.00 0.00 H new ATOM 0 HD11 LEU A 42 77.858 -6.379 -0.618 1.00 0.00 H new ATOM 0 HD12 LEU A 42 76.232 -6.849 -0.070 1.00 0.00 H new ATOM 0 HD13 LEU A 42 77.589 -7.987 0.095 1.00 0.00 H new ATOM 0 HD21 LEU A 42 78.825 -7.383 -2.652 1.00 0.00 H new ATOM 0 HD22 LEU A 42 78.587 -9.023 -2.005 1.00 0.00 H new ATOM 0 HD23 LEU A 42 77.904 -8.584 -3.588 1.00 0.00 H new ATOM 664 N HIS A 43 74.966 -11.728 -2.530 1.00 0.00 N ATOM 665 CA HIS A 43 74.204 -12.872 -2.078 1.00 0.00 C ATOM 666 C HIS A 43 75.051 -13.673 -1.114 1.00 0.00 C ATOM 667 O HIS A 43 75.883 -14.490 -1.517 1.00 0.00 O ATOM 668 CB HIS A 43 73.725 -13.736 -3.245 1.00 0.00 C ATOM 669 CG HIS A 43 72.259 -14.038 -3.179 1.00 0.00 C ATOM 670 ND1 HIS A 43 71.748 -15.246 -2.755 1.00 0.00 N ATOM 671 CD2 HIS A 43 71.185 -13.269 -3.484 1.00 0.00 C ATOM 672 CE1 HIS A 43 70.431 -15.206 -2.802 1.00 0.00 C ATOM 673 NE2 HIS A 43 70.065 -14.020 -3.241 1.00 0.00 N ATOM 0 H HIS A 43 75.976 -11.870 -2.544 1.00 0.00 H new ATOM 0 HA HIS A 43 73.307 -12.519 -1.569 1.00 0.00 H new ATOM 0 HB2 HIS A 43 73.945 -13.226 -4.183 1.00 0.00 H new ATOM 0 HB3 HIS A 43 74.284 -14.672 -3.252 1.00 0.00 H new ATOM 0 HD2 HIS A 43 71.208 -12.253 -3.850 1.00 0.00 H new ATOM 0 HE1 HIS A 43 69.765 -16.010 -2.527 1.00 0.00 H new ATOM 0 HE2 HIS A 43 69.103 -13.710 -3.378 1.00 0.00 H new ATOM 682 N SER A 44 74.854 -13.396 0.157 1.00 0.00 N ATOM 683 CA SER A 44 75.674 -13.956 1.207 1.00 0.00 C ATOM 684 C SER A 44 74.811 -14.258 2.421 1.00 0.00 C ATOM 685 O SER A 44 73.660 -13.834 2.491 1.00 0.00 O ATOM 686 CB SER A 44 76.801 -12.972 1.555 1.00 0.00 C ATOM 687 OG SER A 44 77.615 -13.458 2.606 1.00 0.00 O ATOM 0 H SER A 44 74.118 -12.774 0.491 1.00 0.00 H new ATOM 0 HA SER A 44 76.126 -14.889 0.871 1.00 0.00 H new ATOM 0 HB2 SER A 44 77.415 -12.795 0.672 1.00 0.00 H new ATOM 0 HB3 SER A 44 76.371 -12.013 1.842 1.00 0.00 H new ATOM 0 HG SER A 44 77.528 -12.871 3.386 1.00 0.00 H new ATOM 693 N ALA A 45 75.367 -14.978 3.378 1.00 0.00 N ATOM 694 CA ALA A 45 74.617 -15.391 4.551 1.00 0.00 C ATOM 695 C ALA A 45 74.515 -14.246 5.545 1.00 0.00 C ATOM 696 O ALA A 45 73.784 -14.324 6.532 1.00 0.00 O ATOM 697 CB ALA A 45 75.264 -16.604 5.198 1.00 0.00 C ATOM 0 H ALA A 45 76.338 -15.290 3.366 1.00 0.00 H new ATOM 0 HA ALA A 45 73.610 -15.667 4.238 1.00 0.00 H new ATOM 0 HB1 ALA A 45 74.688 -16.899 6.075 1.00 0.00 H new ATOM 0 HB2 ALA A 45 75.287 -17.428 4.485 1.00 0.00 H new ATOM 0 HB3 ALA A 45 76.282 -16.356 5.499 1.00 0.00 H new ATOM 703 N THR A 46 75.243 -13.178 5.268 1.00 0.00 N ATOM 704 CA THR A 46 75.248 -12.022 6.136 1.00 0.00 C ATOM 705 C THR A 46 74.531 -10.843 5.488 1.00 0.00 C ATOM 706 O THR A 46 73.832 -10.087 6.159 1.00 0.00 O ATOM 707 CB THR A 46 76.689 -11.623 6.497 1.00 0.00 C ATOM 708 OG1 THR A 46 77.538 -11.803 5.356 1.00 0.00 O ATOM 709 CG2 THR A 46 77.208 -12.451 7.663 1.00 0.00 C ATOM 0 H THR A 46 75.839 -13.091 4.445 1.00 0.00 H new ATOM 0 HA THR A 46 74.714 -12.291 7.048 1.00 0.00 H new ATOM 0 HB THR A 46 76.693 -10.575 6.795 1.00 0.00 H new ATOM 0 HG1 THR A 46 77.926 -10.941 5.098 1.00 0.00 H new ATOM 0 HG21 THR A 46 78.229 -12.149 7.898 1.00 0.00 H new ATOM 0 HG22 THR A 46 76.573 -12.291 8.534 1.00 0.00 H new ATOM 0 HG23 THR A 46 77.195 -13.507 7.394 1.00 0.00 H new ATOM 717 N TYR A 47 74.678 -10.708 4.175 1.00 0.00 N ATOM 718 CA TYR A 47 74.113 -9.562 3.467 1.00 0.00 C ATOM 719 C TYR A 47 73.929 -9.845 1.981 1.00 0.00 C ATOM 720 O TYR A 47 74.677 -10.630 1.400 1.00 0.00 O ATOM 721 CB TYR A 47 74.994 -8.326 3.668 1.00 0.00 C ATOM 722 CG TYR A 47 76.477 -8.610 3.797 1.00 0.00 C ATOM 723 CD1 TYR A 47 77.221 -9.101 2.730 1.00 0.00 C ATOM 724 CD2 TYR A 47 77.136 -8.371 4.998 1.00 0.00 C ATOM 725 CE1 TYR A 47 78.576 -9.347 2.858 1.00 0.00 C ATOM 726 CE2 TYR A 47 78.488 -8.612 5.132 1.00 0.00 C ATOM 727 CZ TYR A 47 79.204 -9.100 4.062 1.00 0.00 C ATOM 728 OH TYR A 47 80.554 -9.340 4.197 1.00 0.00 O ATOM 0 H TYR A 47 75.179 -11.370 3.582 1.00 0.00 H new ATOM 0 HA TYR A 47 73.126 -9.371 3.888 1.00 0.00 H new ATOM 0 HB2 TYR A 47 74.841 -7.649 2.828 1.00 0.00 H new ATOM 0 HB3 TYR A 47 74.660 -7.803 4.564 1.00 0.00 H new ATOM 0 HD1 TYR A 47 76.733 -9.293 1.786 1.00 0.00 H new ATOM 0 HD2 TYR A 47 76.579 -7.990 5.841 1.00 0.00 H new ATOM 0 HE1 TYR A 47 79.140 -9.730 2.020 1.00 0.00 H new ATOM 0 HE2 TYR A 47 78.983 -8.419 6.072 1.00 0.00 H new ATOM 0 HH TYR A 47 80.837 -9.112 5.107 1.00 0.00 H new ATOM 738 N ASP A 48 72.922 -9.211 1.370 1.00 0.00 N ATOM 739 CA ASP A 48 72.654 -9.416 -0.052 1.00 0.00 C ATOM 740 C ASP A 48 72.652 -8.093 -0.817 1.00 0.00 C ATOM 741 O ASP A 48 72.385 -8.062 -2.020 1.00 0.00 O ATOM 742 CB ASP A 48 71.311 -10.123 -0.256 1.00 0.00 C ATOM 743 CG ASP A 48 71.237 -11.458 0.452 1.00 0.00 C ATOM 744 OD1 ASP A 48 72.055 -12.346 0.147 1.00 0.00 O ATOM 745 OD2 ASP A 48 70.361 -11.618 1.331 1.00 0.00 O ATOM 0 H ASP A 48 72.288 -8.560 1.834 1.00 0.00 H new ATOM 0 HA ASP A 48 73.455 -10.043 -0.443 1.00 0.00 H new ATOM 0 HB2 ASP A 48 70.509 -9.480 0.106 1.00 0.00 H new ATOM 0 HB3 ASP A 48 71.143 -10.273 -1.322 1.00 0.00 H new ATOM 750 N TYR A 49 72.941 -6.998 -0.130 1.00 0.00 N ATOM 751 CA TYR A 49 72.938 -5.684 -0.764 1.00 0.00 C ATOM 752 C TYR A 49 74.057 -4.810 -0.212 1.00 0.00 C ATOM 753 O TYR A 49 74.356 -4.848 0.982 1.00 0.00 O ATOM 754 CB TYR A 49 71.588 -4.982 -0.558 1.00 0.00 C ATOM 755 CG TYR A 49 70.423 -5.683 -1.224 1.00 0.00 C ATOM 756 CD1 TYR A 49 69.717 -6.678 -0.562 1.00 0.00 C ATOM 757 CD2 TYR A 49 70.032 -5.351 -2.515 1.00 0.00 C ATOM 758 CE1 TYR A 49 68.658 -7.326 -1.169 1.00 0.00 C ATOM 759 CE2 TYR A 49 68.972 -5.992 -3.127 1.00 0.00 C ATOM 760 CZ TYR A 49 68.290 -6.979 -2.450 1.00 0.00 C ATOM 761 OH TYR A 49 67.232 -7.620 -3.057 1.00 0.00 O ATOM 0 H TYR A 49 73.180 -6.990 0.862 1.00 0.00 H new ATOM 0 HA TYR A 49 73.101 -5.833 -1.831 1.00 0.00 H new ATOM 0 HB2 TYR A 49 71.389 -4.905 0.511 1.00 0.00 H new ATOM 0 HB3 TYR A 49 71.656 -3.965 -0.944 1.00 0.00 H new ATOM 0 HD1 TYR A 49 70.000 -6.950 0.444 1.00 0.00 H new ATOM 0 HD2 TYR A 49 70.566 -4.579 -3.049 1.00 0.00 H new ATOM 0 HE1 TYR A 49 68.122 -8.101 -0.641 1.00 0.00 H new ATOM 0 HE2 TYR A 49 68.680 -5.721 -4.131 1.00 0.00 H new ATOM 0 HH TYR A 49 66.586 -7.901 -2.376 1.00 0.00 H new ATOM 771 N ALA A 50 74.679 -4.036 -1.088 1.00 0.00 N ATOM 772 CA ALA A 50 75.699 -3.085 -0.678 1.00 0.00 C ATOM 773 C ALA A 50 75.104 -1.689 -0.635 1.00 0.00 C ATOM 774 O ALA A 50 74.750 -1.121 -1.671 1.00 0.00 O ATOM 775 CB ALA A 50 76.893 -3.139 -1.618 1.00 0.00 C ATOM 0 H ALA A 50 74.494 -4.049 -2.091 1.00 0.00 H new ATOM 0 HA ALA A 50 76.052 -3.348 0.319 1.00 0.00 H new ATOM 0 HB1 ALA A 50 77.645 -2.420 -1.293 1.00 0.00 H new ATOM 0 HB2 ALA A 50 77.321 -4.141 -1.605 1.00 0.00 H new ATOM 0 HB3 ALA A 50 76.571 -2.895 -2.630 1.00 0.00 H new ATOM 781 N VAL A 51 74.974 -1.154 0.564 1.00 0.00 N ATOM 782 CA VAL A 51 74.323 0.126 0.767 1.00 0.00 C ATOM 783 C VAL A 51 75.344 1.203 1.094 1.00 0.00 C ATOM 784 O VAL A 51 76.134 1.060 2.023 1.00 0.00 O ATOM 785 CB VAL A 51 73.282 0.036 1.907 1.00 0.00 C ATOM 786 CG1 VAL A 51 72.596 1.373 2.131 1.00 0.00 C ATOM 787 CG2 VAL A 51 72.257 -1.044 1.606 1.00 0.00 C ATOM 0 H VAL A 51 75.315 -1.591 1.420 1.00 0.00 H new ATOM 0 HA VAL A 51 73.813 0.391 -0.159 1.00 0.00 H new ATOM 0 HB VAL A 51 73.809 -0.228 2.824 1.00 0.00 H new ATOM 0 HG11 VAL A 51 71.870 1.279 2.938 1.00 0.00 H new ATOM 0 HG12 VAL A 51 73.340 2.123 2.398 1.00 0.00 H new ATOM 0 HG13 VAL A 51 72.085 1.678 1.217 1.00 0.00 H new ATOM 0 HG21 VAL A 51 71.532 -1.094 2.418 1.00 0.00 H new ATOM 0 HG22 VAL A 51 71.743 -0.808 0.674 1.00 0.00 H new ATOM 0 HG23 VAL A 51 72.760 -2.006 1.509 1.00 0.00 H new ATOM 797 N SER A 52 75.351 2.265 0.311 1.00 0.00 N ATOM 798 CA SER A 52 76.194 3.403 0.602 1.00 0.00 C ATOM 799 C SER A 52 75.454 4.346 1.537 1.00 0.00 C ATOM 800 O SER A 52 74.453 4.952 1.147 1.00 0.00 O ATOM 801 CB SER A 52 76.593 4.123 -0.690 1.00 0.00 C ATOM 802 OG SER A 52 75.449 4.571 -1.400 1.00 0.00 O ATOM 0 H SER A 52 74.782 2.361 -0.530 1.00 0.00 H new ATOM 0 HA SER A 52 77.108 3.061 1.087 1.00 0.00 H new ATOM 0 HB2 SER A 52 77.234 4.973 -0.453 1.00 0.00 H new ATOM 0 HB3 SER A 52 77.175 3.450 -1.320 1.00 0.00 H new ATOM 0 HG SER A 52 74.748 4.824 -0.764 1.00 0.00 H new ATOM 808 N ASP A 53 75.930 4.438 2.768 1.00 0.00 N ATOM 809 CA ASP A 53 75.325 5.307 3.771 1.00 0.00 C ATOM 810 C ASP A 53 75.325 6.759 3.311 1.00 0.00 C ATOM 811 O ASP A 53 76.034 7.132 2.376 1.00 0.00 O ATOM 812 CB ASP A 53 76.083 5.205 5.098 1.00 0.00 C ATOM 813 CG ASP A 53 75.788 3.923 5.858 1.00 0.00 C ATOM 814 OD1 ASP A 53 76.402 2.884 5.557 1.00 0.00 O ATOM 815 OD2 ASP A 53 74.958 3.965 6.784 1.00 0.00 O ATOM 0 H ASP A 53 76.741 3.917 3.101 1.00 0.00 H new ATOM 0 HA ASP A 53 74.295 4.978 3.911 1.00 0.00 H new ATOM 0 HB2 ASP A 53 77.154 5.266 4.903 1.00 0.00 H new ATOM 0 HB3 ASP A 53 75.824 6.059 5.724 1.00 0.00 H new ATOM 820 N GLU A 54 74.534 7.569 3.997 1.00 0.00 N ATOM 821 CA GLU A 54 74.380 8.986 3.677 1.00 0.00 C ATOM 822 C GLU A 54 75.701 9.756 3.794 1.00 0.00 C ATOM 823 O GLU A 54 75.796 10.906 3.363 1.00 0.00 O ATOM 824 CB GLU A 54 73.315 9.608 4.587 1.00 0.00 C ATOM 825 CG GLU A 54 73.569 9.387 6.072 1.00 0.00 C ATOM 826 CD GLU A 54 72.431 9.887 6.940 1.00 0.00 C ATOM 827 OE1 GLU A 54 72.338 11.115 7.149 1.00 0.00 O ATOM 828 OE2 GLU A 54 71.627 9.057 7.415 1.00 0.00 O ATOM 0 H GLU A 54 73.977 7.264 4.795 1.00 0.00 H new ATOM 0 HA GLU A 54 74.062 9.059 2.637 1.00 0.00 H new ATOM 0 HB2 GLU A 54 73.265 10.679 4.392 1.00 0.00 H new ATOM 0 HB3 GLU A 54 72.342 9.191 4.329 1.00 0.00 H new ATOM 0 HG2 GLU A 54 73.721 8.324 6.256 1.00 0.00 H new ATOM 0 HG3 GLU A 54 74.490 9.895 6.359 1.00 0.00 H new ATOM 835 N THR A 55 76.711 9.123 4.374 1.00 0.00 N ATOM 836 CA THR A 55 78.026 9.734 4.501 1.00 0.00 C ATOM 837 C THR A 55 79.020 9.153 3.495 1.00 0.00 C ATOM 838 O THR A 55 80.187 9.546 3.466 1.00 0.00 O ATOM 839 CB THR A 55 78.573 9.552 5.924 1.00 0.00 C ATOM 840 OG1 THR A 55 78.356 8.202 6.361 1.00 0.00 O ATOM 841 CG2 THR A 55 77.902 10.522 6.883 1.00 0.00 C ATOM 0 H THR A 55 76.644 8.183 4.765 1.00 0.00 H new ATOM 0 HA THR A 55 77.907 10.797 4.291 1.00 0.00 H new ATOM 0 HB THR A 55 79.643 9.759 5.914 1.00 0.00 H new ATOM 0 HG1 THR A 55 78.708 8.091 7.269 1.00 0.00 H new ATOM 0 HG21 THR A 55 78.303 10.378 7.886 1.00 0.00 H new ATOM 0 HG22 THR A 55 78.094 11.545 6.559 1.00 0.00 H new ATOM 0 HG23 THR A 55 76.827 10.340 6.892 1.00 0.00 H new ATOM 849 N GLY A 56 78.557 8.222 2.669 1.00 0.00 N ATOM 850 CA GLY A 56 79.426 7.609 1.676 1.00 0.00 C ATOM 851 C GLY A 56 80.119 6.363 2.195 1.00 0.00 C ATOM 852 O GLY A 56 81.058 5.855 1.577 1.00 0.00 O ATOM 0 H GLY A 56 77.596 7.879 2.667 1.00 0.00 H new ATOM 0 HA2 GLY A 56 78.839 7.353 0.794 1.00 0.00 H new ATOM 0 HA3 GLY A 56 80.177 8.333 1.360 1.00 0.00 H new ATOM 856 N ASP A 57 79.658 5.871 3.334 1.00 0.00 N ATOM 857 CA ASP A 57 80.220 4.669 3.942 1.00 0.00 C ATOM 858 C ASP A 57 79.528 3.437 3.370 1.00 0.00 C ATOM 859 O ASP A 57 78.322 3.294 3.489 1.00 0.00 O ATOM 860 CB ASP A 57 80.045 4.731 5.466 1.00 0.00 C ATOM 861 CG ASP A 57 80.771 3.623 6.207 1.00 0.00 C ATOM 862 OD1 ASP A 57 81.611 2.927 5.595 1.00 0.00 O ATOM 863 OD2 ASP A 57 80.532 3.465 7.426 1.00 0.00 O ATOM 0 H ASP A 57 78.891 6.287 3.862 1.00 0.00 H new ATOM 0 HA ASP A 57 81.285 4.607 3.718 1.00 0.00 H new ATOM 0 HB2 ASP A 57 80.406 5.694 5.826 1.00 0.00 H new ATOM 0 HB3 ASP A 57 78.982 4.680 5.704 1.00 0.00 H new ATOM 868 N ILE A 58 80.283 2.565 2.725 1.00 0.00 N ATOM 869 CA ILE A 58 79.698 1.392 2.085 1.00 0.00 C ATOM 870 C ILE A 58 79.491 0.271 3.099 1.00 0.00 C ATOM 871 O ILE A 58 80.450 -0.367 3.540 1.00 0.00 O ATOM 872 CB ILE A 58 80.575 0.881 0.920 1.00 0.00 C ATOM 873 CG1 ILE A 58 80.788 1.995 -0.110 1.00 0.00 C ATOM 874 CG2 ILE A 58 79.933 -0.337 0.263 1.00 0.00 C ATOM 875 CD1 ILE A 58 81.705 1.605 -1.250 1.00 0.00 C ATOM 0 H ILE A 58 81.295 2.643 2.629 1.00 0.00 H new ATOM 0 HA ILE A 58 78.732 1.695 1.680 1.00 0.00 H new ATOM 0 HB ILE A 58 81.545 0.585 1.319 1.00 0.00 H new ATOM 0 HG12 ILE A 58 79.821 2.290 -0.518 1.00 0.00 H new ATOM 0 HG13 ILE A 58 81.201 2.869 0.394 1.00 0.00 H new ATOM 0 HG21 ILE A 58 80.564 -0.684 -0.555 1.00 0.00 H new ATOM 0 HG22 ILE A 58 79.824 -1.133 1.000 1.00 0.00 H new ATOM 0 HG23 ILE A 58 78.951 -0.066 -0.125 1.00 0.00 H new ATOM 0 HD11 ILE A 58 81.807 2.444 -1.938 1.00 0.00 H new ATOM 0 HD12 ILE A 58 82.685 1.339 -0.854 1.00 0.00 H new ATOM 0 HD13 ILE A 58 81.284 0.751 -1.780 1.00 0.00 H new ATOM 887 N THR A 59 78.243 0.037 3.466 1.00 0.00 N ATOM 888 CA THR A 59 77.916 -0.985 4.437 1.00 0.00 C ATOM 889 C THR A 59 76.975 -2.009 3.809 1.00 0.00 C ATOM 890 O THR A 59 76.065 -1.655 3.061 1.00 0.00 O ATOM 891 CB THR A 59 77.267 -0.366 5.690 1.00 0.00 C ATOM 892 OG1 THR A 59 77.975 0.825 6.062 1.00 0.00 O ATOM 893 CG2 THR A 59 77.298 -1.349 6.851 1.00 0.00 C ATOM 0 H THR A 59 77.437 0.546 3.102 1.00 0.00 H new ATOM 0 HA THR A 59 78.837 -1.481 4.743 1.00 0.00 H new ATOM 0 HB THR A 59 76.230 -0.125 5.458 1.00 0.00 H new ATOM 0 HG1 THR A 59 77.588 1.595 5.595 1.00 0.00 H new ATOM 0 HG21 THR A 59 76.835 -0.893 7.726 1.00 0.00 H new ATOM 0 HG22 THR A 59 76.750 -2.251 6.579 1.00 0.00 H new ATOM 0 HG23 THR A 59 78.331 -1.608 7.081 1.00 0.00 H new ATOM 901 N TYR A 60 77.206 -3.276 4.092 1.00 0.00 N ATOM 902 CA TYR A 60 76.444 -4.336 3.457 1.00 0.00 C ATOM 903 C TYR A 60 75.315 -4.801 4.369 1.00 0.00 C ATOM 904 O TYR A 60 75.518 -4.991 5.567 1.00 0.00 O ATOM 905 CB TYR A 60 77.363 -5.509 3.121 1.00 0.00 C ATOM 906 CG TYR A 60 78.737 -5.098 2.643 1.00 0.00 C ATOM 907 CD1 TYR A 60 78.949 -4.662 1.341 1.00 0.00 C ATOM 908 CD2 TYR A 60 79.827 -5.149 3.502 1.00 0.00 C ATOM 909 CE1 TYR A 60 80.209 -4.289 0.910 1.00 0.00 C ATOM 910 CE2 TYR A 60 81.087 -4.779 3.080 1.00 0.00 C ATOM 911 CZ TYR A 60 81.274 -4.350 1.785 1.00 0.00 C ATOM 912 OH TYR A 60 82.534 -3.987 1.366 1.00 0.00 O ATOM 0 H TYR A 60 77.912 -3.597 4.755 1.00 0.00 H new ATOM 0 HA TYR A 60 76.009 -3.949 2.536 1.00 0.00 H new ATOM 0 HB2 TYR A 60 77.470 -6.138 4.005 1.00 0.00 H new ATOM 0 HB3 TYR A 60 76.890 -6.119 2.352 1.00 0.00 H new ATOM 0 HD1 TYR A 60 78.117 -4.614 0.655 1.00 0.00 H new ATOM 0 HD2 TYR A 60 79.686 -5.484 4.519 1.00 0.00 H new ATOM 0 HE1 TYR A 60 80.358 -3.952 -0.105 1.00 0.00 H new ATOM 0 HE2 TYR A 60 81.923 -4.826 3.762 1.00 0.00 H new ATOM 0 HH TYR A 60 83.167 -4.088 2.107 1.00 0.00 H new ATOM 922 N PHE A 61 74.131 -4.978 3.797 1.00 0.00 N ATOM 923 CA PHE A 61 72.960 -5.409 4.555 1.00 0.00 C ATOM 924 C PHE A 61 72.120 -6.379 3.734 1.00 0.00 C ATOM 925 O PHE A 61 72.353 -6.563 2.540 1.00 0.00 O ATOM 926 CB PHE A 61 72.088 -4.208 4.946 1.00 0.00 C ATOM 927 CG PHE A 61 72.716 -3.278 5.944 1.00 0.00 C ATOM 928 CD1 PHE A 61 72.705 -3.587 7.296 1.00 0.00 C ATOM 929 CD2 PHE A 61 73.303 -2.090 5.536 1.00 0.00 C ATOM 930 CE1 PHE A 61 73.271 -2.730 8.221 1.00 0.00 C ATOM 931 CE2 PHE A 61 73.871 -1.231 6.456 1.00 0.00 C ATOM 932 CZ PHE A 61 73.853 -1.552 7.800 1.00 0.00 C ATOM 0 H PHE A 61 73.954 -4.829 2.804 1.00 0.00 H new ATOM 0 HA PHE A 61 73.317 -5.905 5.458 1.00 0.00 H new ATOM 0 HB2 PHE A 61 71.845 -3.644 4.046 1.00 0.00 H new ATOM 0 HB3 PHE A 61 71.147 -4.577 5.354 1.00 0.00 H new ATOM 0 HD1 PHE A 61 72.249 -4.507 7.630 1.00 0.00 H new ATOM 0 HD2 PHE A 61 73.316 -1.834 4.487 1.00 0.00 H new ATOM 0 HE1 PHE A 61 73.258 -2.982 9.271 1.00 0.00 H new ATOM 0 HE2 PHE A 61 74.328 -0.310 6.126 1.00 0.00 H new ATOM 0 HZ PHE A 61 74.295 -0.880 8.521 1.00 0.00 H new ATOM 942 N LYS A 62 71.157 -7.014 4.380 1.00 0.00 N ATOM 943 CA LYS A 62 70.158 -7.793 3.672 1.00 0.00 C ATOM 944 C LYS A 62 68.913 -6.947 3.486 1.00 0.00 C ATOM 945 O LYS A 62 68.692 -5.996 4.233 1.00 0.00 O ATOM 946 CB LYS A 62 69.811 -9.081 4.425 1.00 0.00 C ATOM 947 CG LYS A 62 70.818 -10.200 4.221 1.00 0.00 C ATOM 948 CD LYS A 62 70.403 -11.467 4.952 1.00 0.00 C ATOM 949 CE LYS A 62 71.354 -12.619 4.659 1.00 0.00 C ATOM 950 NZ LYS A 62 71.216 -13.129 3.267 1.00 0.00 N ATOM 0 H LYS A 62 71.046 -7.005 5.394 1.00 0.00 H new ATOM 0 HA LYS A 62 70.564 -8.080 2.702 1.00 0.00 H new ATOM 0 HB2 LYS A 62 69.738 -8.860 5.490 1.00 0.00 H new ATOM 0 HB3 LYS A 62 68.828 -9.426 4.103 1.00 0.00 H new ATOM 0 HG2 LYS A 62 70.919 -10.410 3.156 1.00 0.00 H new ATOM 0 HG3 LYS A 62 71.797 -9.878 4.576 1.00 0.00 H new ATOM 0 HD2 LYS A 62 70.379 -11.278 6.025 1.00 0.00 H new ATOM 0 HD3 LYS A 62 69.392 -11.745 4.655 1.00 0.00 H new ATOM 0 HE2 LYS A 62 72.380 -12.290 4.822 1.00 0.00 H new ATOM 0 HE3 LYS A 62 71.164 -13.431 5.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 70.768 -14.068 3.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 70.627 -12.474 2.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 72.157 -13.202 2.829 1.00 0.00 H new ATOM 964 N GLU A 63 68.108 -7.286 2.493 1.00 0.00 N ATOM 965 CA GLU A 63 66.884 -6.529 2.206 1.00 0.00 C ATOM 966 C GLU A 63 65.908 -6.522 3.387 1.00 0.00 C ATOM 967 O GLU A 63 65.043 -5.652 3.480 1.00 0.00 O ATOM 968 CB GLU A 63 66.189 -7.070 0.958 1.00 0.00 C ATOM 969 CG GLU A 63 65.999 -8.575 0.948 1.00 0.00 C ATOM 970 CD GLU A 63 65.159 -9.034 -0.224 1.00 0.00 C ATOM 971 OE1 GLU A 63 65.513 -8.708 -1.378 1.00 0.00 O ATOM 972 OE2 GLU A 63 64.131 -9.698 0.010 1.00 0.00 O ATOM 0 H GLU A 63 68.272 -8.076 1.870 1.00 0.00 H new ATOM 0 HA GLU A 63 67.191 -5.498 2.028 1.00 0.00 H new ATOM 0 HB2 GLU A 63 65.214 -6.592 0.865 1.00 0.00 H new ATOM 0 HB3 GLU A 63 66.769 -6.784 0.081 1.00 0.00 H new ATOM 0 HG2 GLU A 63 66.973 -9.063 0.909 1.00 0.00 H new ATOM 0 HG3 GLU A 63 65.524 -8.886 1.878 1.00 0.00 H new ATOM 979 N HIS A 64 66.051 -7.489 4.286 1.00 0.00 N ATOM 980 CA HIS A 64 65.221 -7.552 5.487 1.00 0.00 C ATOM 981 C HIS A 64 65.587 -6.422 6.453 1.00 0.00 C ATOM 982 O HIS A 64 64.775 -6.017 7.290 1.00 0.00 O ATOM 983 CB HIS A 64 65.395 -8.916 6.175 1.00 0.00 C ATOM 984 CG HIS A 64 64.566 -9.097 7.414 1.00 0.00 C ATOM 985 ND1 HIS A 64 65.063 -8.910 8.685 1.00 0.00 N ATOM 986 CD2 HIS A 64 63.272 -9.466 7.573 1.00 0.00 C ATOM 987 CE1 HIS A 64 64.118 -9.155 9.569 1.00 0.00 C ATOM 988 NE2 HIS A 64 63.022 -9.494 8.922 1.00 0.00 N ATOM 0 H HIS A 64 66.735 -8.242 4.207 1.00 0.00 H new ATOM 0 HA HIS A 64 64.177 -7.432 5.196 1.00 0.00 H new ATOM 0 HB2 HIS A 64 65.141 -9.703 5.464 1.00 0.00 H new ATOM 0 HB3 HIS A 64 66.446 -9.047 6.433 1.00 0.00 H new ATOM 0 HD1 HIS A 64 66.017 -8.625 8.907 1.00 0.00 H new ATOM 0 HD2 HIS A 64 62.569 -9.695 6.786 1.00 0.00 H new ATOM 0 HE1 HIS A 64 64.224 -9.089 10.642 1.00 0.00 H new ATOM 997 N GLU A 65 66.801 -5.901 6.313 1.00 0.00 N ATOM 998 CA GLU A 65 67.307 -4.876 7.216 1.00 0.00 C ATOM 999 C GLU A 65 67.178 -3.492 6.588 1.00 0.00 C ATOM 1000 O GLU A 65 67.782 -2.529 7.064 1.00 0.00 O ATOM 1001 CB GLU A 65 68.779 -5.137 7.558 1.00 0.00 C ATOM 1002 CG GLU A 65 69.071 -6.554 8.031 1.00 0.00 C ATOM 1003 CD GLU A 65 68.137 -7.007 9.132 1.00 0.00 C ATOM 1004 OE1 GLU A 65 68.098 -6.357 10.193 1.00 0.00 O ATOM 1005 OE2 GLU A 65 67.438 -8.019 8.934 1.00 0.00 O ATOM 0 H GLU A 65 67.455 -6.174 5.579 1.00 0.00 H new ATOM 0 HA GLU A 65 66.711 -4.914 8.128 1.00 0.00 H new ATOM 0 HB2 GLU A 65 69.387 -4.928 6.678 1.00 0.00 H new ATOM 0 HB3 GLU A 65 69.089 -4.437 8.333 1.00 0.00 H new ATOM 0 HG2 GLU A 65 68.989 -7.238 7.187 1.00 0.00 H new ATOM 0 HG3 GLU A 65 70.100 -6.609 8.387 1.00 0.00 H new ATOM 1012 N LEU A 66 66.383 -3.385 5.533 1.00 0.00 N ATOM 1013 CA LEU A 66 66.266 -2.132 4.803 1.00 0.00 C ATOM 1014 C LEU A 66 64.810 -1.709 4.657 1.00 0.00 C ATOM 1015 O LEU A 66 63.923 -2.545 4.471 1.00 0.00 O ATOM 1016 CB LEU A 66 66.909 -2.265 3.420 1.00 0.00 C ATOM 1017 CG LEU A 66 68.403 -2.604 3.422 1.00 0.00 C ATOM 1018 CD1 LEU A 66 68.899 -2.829 2.003 1.00 0.00 C ATOM 1019 CD2 LEU A 66 69.203 -1.497 4.097 1.00 0.00 C ATOM 0 H LEU A 66 65.813 -4.146 5.165 1.00 0.00 H new ATOM 0 HA LEU A 66 66.788 -1.364 5.373 1.00 0.00 H new ATOM 0 HB2 LEU A 66 66.379 -3.038 2.864 1.00 0.00 H new ATOM 0 HB3 LEU A 66 66.766 -1.329 2.880 1.00 0.00 H new ATOM 0 HG LEU A 66 68.545 -3.525 3.988 1.00 0.00 H new ATOM 0 HD11 LEU A 66 69.962 -3.069 2.023 1.00 0.00 H new ATOM 0 HD12 LEU A 66 68.349 -3.655 1.552 1.00 0.00 H new ATOM 0 HD13 LEU A 66 68.742 -1.925 1.415 1.00 0.00 H new ATOM 0 HD21 LEU A 66 70.262 -1.756 4.089 1.00 0.00 H new ATOM 0 HD22 LEU A 66 69.054 -0.561 3.559 1.00 0.00 H new ATOM 0 HD23 LEU A 66 68.866 -1.381 5.127 1.00 0.00 H new ATOM 1031 N THR A 67 64.577 -0.411 4.762 1.00 0.00 N ATOM 1032 CA THR A 67 63.267 0.166 4.511 1.00 0.00 C ATOM 1033 C THR A 67 63.350 1.103 3.304 1.00 0.00 C ATOM 1034 O THR A 67 64.127 2.057 3.311 1.00 0.00 O ATOM 1035 CB THR A 67 62.752 0.948 5.737 1.00 0.00 C ATOM 1036 OG1 THR A 67 62.832 0.136 6.908 1.00 0.00 O ATOM 1037 CG2 THR A 67 61.315 1.405 5.534 1.00 0.00 C ATOM 0 H THR A 67 65.289 0.271 5.023 1.00 0.00 H new ATOM 0 HA THR A 67 62.568 -0.646 4.310 1.00 0.00 H new ATOM 0 HB THR A 67 63.382 1.829 5.859 1.00 0.00 H new ATOM 0 HG1 THR A 67 62.504 0.643 7.680 1.00 0.00 H new ATOM 0 HG21 THR A 67 60.980 1.953 6.414 1.00 0.00 H new ATOM 0 HG22 THR A 67 61.260 2.054 4.660 1.00 0.00 H new ATOM 0 HG23 THR A 67 60.675 0.536 5.382 1.00 0.00 H new ATOM 1045 N PRO A 68 62.569 0.830 2.248 1.00 0.00 N ATOM 1046 CA PRO A 68 62.613 1.607 1.007 1.00 0.00 C ATOM 1047 C PRO A 68 62.031 3.006 1.170 1.00 0.00 C ATOM 1048 O PRO A 68 60.946 3.178 1.727 1.00 0.00 O ATOM 1049 CB PRO A 68 61.760 0.794 0.022 1.00 0.00 C ATOM 1050 CG PRO A 68 61.463 -0.501 0.704 1.00 0.00 C ATOM 1051 CD PRO A 68 61.573 -0.242 2.178 1.00 0.00 C ATOM 0 HA PRO A 68 63.640 1.758 0.675 1.00 0.00 H new ATOM 0 HB2 PRO A 68 60.840 1.324 -0.227 1.00 0.00 H new ATOM 0 HB3 PRO A 68 62.295 0.629 -0.913 1.00 0.00 H new ATOM 0 HG2 PRO A 68 60.465 -0.855 0.446 1.00 0.00 H new ATOM 0 HG3 PRO A 68 62.166 -1.274 0.392 1.00 0.00 H new ATOM 0 HD2 PRO A 68 60.619 0.064 2.607 1.00 0.00 H new ATOM 0 HD3 PRO A 68 61.896 -1.130 2.721 1.00 0.00 H new ATOM 1059 N LEU A 69 62.759 4.003 0.681 1.00 0.00 N ATOM 1060 CA LEU A 69 62.274 5.375 0.694 1.00 0.00 C ATOM 1061 C LEU A 69 61.326 5.604 -0.475 1.00 0.00 C ATOM 1062 O LEU A 69 61.277 4.793 -1.404 1.00 0.00 O ATOM 1063 CB LEU A 69 63.441 6.365 0.649 1.00 0.00 C ATOM 1064 CG LEU A 69 64.327 6.368 1.898 1.00 0.00 C ATOM 1065 CD1 LEU A 69 65.440 7.397 1.768 1.00 0.00 C ATOM 1066 CD2 LEU A 69 63.491 6.641 3.138 1.00 0.00 C ATOM 0 H LEU A 69 63.686 3.886 0.271 1.00 0.00 H new ATOM 0 HA LEU A 69 61.729 5.543 1.623 1.00 0.00 H new ATOM 0 HB2 LEU A 69 64.060 6.136 -0.218 1.00 0.00 H new ATOM 0 HB3 LEU A 69 63.043 7.369 0.501 1.00 0.00 H new ATOM 0 HG LEU A 69 64.785 5.384 1.996 1.00 0.00 H new ATOM 0 HD11 LEU A 69 66.057 7.381 2.667 1.00 0.00 H new ATOM 0 HD12 LEU A 69 66.056 7.159 0.901 1.00 0.00 H new ATOM 0 HD13 LEU A 69 65.006 8.389 1.643 1.00 0.00 H new ATOM 0 HD21 LEU A 69 64.134 6.640 4.018 1.00 0.00 H new ATOM 0 HD22 LEU A 69 63.007 7.613 3.044 1.00 0.00 H new ATOM 0 HD23 LEU A 69 62.732 5.866 3.243 1.00 0.00 H new