USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=14 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 180:sc= 0 USER MOD Set 1.2: A 46 THR OG1 : rot 96:sc= 1.52 USER MOD Single : A 11 SER OG : rot 30:sc= 0.0758 USER MOD Single : A 12 TYR OH : rot -98:sc= 1.04 USER MOD Single : A 35 LYS NZ :NH3+ 154:sc= 1.05 (180deg=0.278) USER MOD Single : A 37 LYS NZ :NH3+ -155:sc= -0.165 (180deg=-0.813) USER MOD Single : A 41 HIS : no HD1:sc= 1.1 K(o=1.1,f=-4.1!) USER MOD Single : A 43 HIS : no HD1:sc=-0.00581 X(o=-0.0058,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 10:sc=1.91e-05 USER MOD Single : A 52 SER OG : rot 122:sc= -2.29! USER MOD Single : A 55 THR OG1 : rot 170:sc= 0.0162 USER MOD Single : A 59 THR OG1 : rot -121:sc= 1.13 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 141:sc= 1.18 (180deg=0.929) USER MOD Single : A 64 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 11 64.486 -7.819 -4.402 1.00 0.00 N ATOM 164 CA SER A 11 63.343 -6.908 -4.379 1.00 0.00 C ATOM 165 C SER A 11 63.774 -5.445 -4.343 1.00 0.00 C ATOM 166 O SER A 11 63.023 -4.558 -4.751 1.00 0.00 O ATOM 167 CB SER A 11 62.455 -7.222 -3.176 1.00 0.00 C ATOM 168 OG SER A 11 61.976 -8.557 -3.242 1.00 0.00 O ATOM 0 HA SER A 11 62.782 -7.059 -5.302 1.00 0.00 H new ATOM 0 HB2 SER A 11 63.018 -7.077 -2.254 1.00 0.00 H new ATOM 0 HB3 SER A 11 61.614 -6.529 -3.148 1.00 0.00 H new ATOM 0 HG SER A 11 62.631 -9.117 -3.709 1.00 0.00 H new ATOM 174 N TYR A 12 64.980 -5.195 -3.858 1.00 0.00 N ATOM 175 CA TYR A 12 65.519 -3.853 -3.836 1.00 0.00 C ATOM 176 C TYR A 12 66.528 -3.670 -4.965 1.00 0.00 C ATOM 177 O TYR A 12 67.644 -4.195 -4.910 1.00 0.00 O ATOM 178 CB TYR A 12 66.163 -3.558 -2.487 1.00 0.00 C ATOM 179 CG TYR A 12 65.192 -3.635 -1.334 1.00 0.00 C ATOM 180 CD1 TYR A 12 64.320 -2.588 -1.070 1.00 0.00 C ATOM 181 CD2 TYR A 12 65.146 -4.750 -0.508 1.00 0.00 C ATOM 182 CE1 TYR A 12 63.427 -2.651 -0.022 1.00 0.00 C ATOM 183 CE2 TYR A 12 64.253 -4.819 0.545 1.00 0.00 C ATOM 184 CZ TYR A 12 63.398 -3.766 0.783 1.00 0.00 C ATOM 185 OH TYR A 12 62.509 -3.826 1.833 1.00 0.00 O ATOM 0 H TYR A 12 65.601 -5.908 -3.475 1.00 0.00 H new ATOM 0 HA TYR A 12 64.702 -3.147 -3.985 1.00 0.00 H new ATOM 0 HB2 TYR A 12 66.975 -4.265 -2.317 1.00 0.00 H new ATOM 0 HB3 TYR A 12 66.607 -2.563 -2.514 1.00 0.00 H new ATOM 0 HD1 TYR A 12 64.342 -1.709 -1.697 1.00 0.00 H new ATOM 0 HD2 TYR A 12 65.818 -5.576 -0.691 1.00 0.00 H new ATOM 0 HE1 TYR A 12 62.753 -1.828 0.166 1.00 0.00 H new ATOM 0 HE2 TYR A 12 64.226 -5.694 1.178 1.00 0.00 H new ATOM 0 HH TYR A 12 62.967 -3.580 2.664 1.00 0.00 H new ATOM 195 N PRO A 13 66.132 -2.939 -6.017 1.00 0.00 N ATOM 196 CA PRO A 13 66.969 -2.714 -7.194 1.00 0.00 C ATOM 197 C PRO A 13 68.133 -1.772 -6.904 1.00 0.00 C ATOM 198 O PRO A 13 68.170 -1.104 -5.871 1.00 0.00 O ATOM 199 CB PRO A 13 66.012 -2.079 -8.216 1.00 0.00 C ATOM 200 CG PRO A 13 64.644 -2.211 -7.629 1.00 0.00 C ATOM 201 CD PRO A 13 64.833 -2.273 -6.143 1.00 0.00 C ATOM 0 HA PRO A 13 67.425 -3.640 -7.543 1.00 0.00 H new ATOM 0 HB2 PRO A 13 66.264 -1.033 -8.390 1.00 0.00 H new ATOM 0 HB3 PRO A 13 66.075 -2.586 -9.179 1.00 0.00 H new ATOM 0 HG2 PRO A 13 64.017 -1.364 -7.907 1.00 0.00 H new ATOM 0 HG3 PRO A 13 64.147 -3.109 -7.996 1.00 0.00 H new ATOM 0 HD2 PRO A 13 64.840 -1.280 -5.693 1.00 0.00 H new ATOM 0 HD3 PRO A 13 64.038 -2.838 -5.656 1.00 0.00 H new ATOM 209 N VAL A 14 69.085 -1.728 -7.825 1.00 0.00 N ATOM 210 CA VAL A 14 70.235 -0.850 -7.692 1.00 0.00 C ATOM 211 C VAL A 14 69.826 0.594 -7.949 1.00 0.00 C ATOM 212 O VAL A 14 69.167 0.889 -8.946 1.00 0.00 O ATOM 213 CB VAL A 14 71.364 -1.246 -8.670 1.00 0.00 C ATOM 214 CG1 VAL A 14 72.524 -0.262 -8.596 1.00 0.00 C ATOM 215 CG2 VAL A 14 71.845 -2.659 -8.380 1.00 0.00 C ATOM 0 H VAL A 14 69.082 -2.293 -8.674 1.00 0.00 H new ATOM 0 HA VAL A 14 70.611 -0.950 -6.674 1.00 0.00 H new ATOM 0 HB VAL A 14 70.961 -1.215 -9.682 1.00 0.00 H new ATOM 0 HG11 VAL A 14 73.304 -0.565 -9.295 1.00 0.00 H new ATOM 0 HG12 VAL A 14 72.172 0.736 -8.857 1.00 0.00 H new ATOM 0 HG13 VAL A 14 72.928 -0.251 -7.584 1.00 0.00 H new ATOM 0 HG21 VAL A 14 72.640 -2.923 -9.077 1.00 0.00 H new ATOM 0 HG22 VAL A 14 72.225 -2.712 -7.360 1.00 0.00 H new ATOM 0 HG23 VAL A 14 71.015 -3.357 -8.495 1.00 0.00 H new ATOM 225 N GLY A 15 70.200 1.477 -7.037 1.00 0.00 N ATOM 226 CA GLY A 15 69.887 2.881 -7.194 1.00 0.00 C ATOM 227 C GLY A 15 68.656 3.280 -6.415 1.00 0.00 C ATOM 228 O GLY A 15 68.122 4.370 -6.601 1.00 0.00 O ATOM 0 H GLY A 15 70.716 1.246 -6.188 1.00 0.00 H new ATOM 0 HA2 GLY A 15 70.735 3.480 -6.863 1.00 0.00 H new ATOM 0 HA3 GLY A 15 69.734 3.102 -8.250 1.00 0.00 H new ATOM 232 N LEU A 16 68.203 2.395 -5.543 1.00 0.00 N ATOM 233 CA LEU A 16 67.058 2.687 -4.701 1.00 0.00 C ATOM 234 C LEU A 16 67.516 3.301 -3.383 1.00 0.00 C ATOM 235 O LEU A 16 68.431 2.789 -2.732 1.00 0.00 O ATOM 236 CB LEU A 16 66.252 1.412 -4.440 1.00 0.00 C ATOM 237 CG LEU A 16 64.976 1.601 -3.614 1.00 0.00 C ATOM 238 CD1 LEU A 16 63.998 2.519 -4.334 1.00 0.00 C ATOM 239 CD2 LEU A 16 64.329 0.258 -3.320 1.00 0.00 C ATOM 0 H LEU A 16 68.610 1.471 -5.401 1.00 0.00 H new ATOM 0 HA LEU A 16 66.419 3.404 -5.217 1.00 0.00 H new ATOM 0 HB2 LEU A 16 65.982 0.970 -5.399 1.00 0.00 H new ATOM 0 HB3 LEU A 16 66.894 0.695 -3.928 1.00 0.00 H new ATOM 0 HG LEU A 16 65.248 2.068 -2.668 1.00 0.00 H new ATOM 0 HD11 LEU A 16 63.099 2.639 -3.729 1.00 0.00 H new ATOM 0 HD12 LEU A 16 64.462 3.493 -4.492 1.00 0.00 H new ATOM 0 HD13 LEU A 16 63.732 2.083 -5.297 1.00 0.00 H new ATOM 0 HD21 LEU A 16 63.424 0.411 -2.732 1.00 0.00 H new ATOM 0 HD22 LEU A 16 64.074 -0.236 -4.258 1.00 0.00 H new ATOM 0 HD23 LEU A 16 65.025 -0.366 -2.759 1.00 0.00 H new ATOM 251 N ALA A 17 66.900 4.415 -3.016 1.00 0.00 N ATOM 252 CA ALA A 17 67.194 5.066 -1.750 1.00 0.00 C ATOM 253 C ALA A 17 66.429 4.387 -0.625 1.00 0.00 C ATOM 254 O ALA A 17 65.198 4.328 -0.643 1.00 0.00 O ATOM 255 CB ALA A 17 66.850 6.544 -1.816 1.00 0.00 C ATOM 0 H ALA A 17 66.192 4.887 -3.579 1.00 0.00 H new ATOM 0 HA ALA A 17 68.262 4.976 -1.550 1.00 0.00 H new ATOM 0 HB1 ALA A 17 67.077 7.014 -0.859 1.00 0.00 H new ATOM 0 HB2 ALA A 17 67.437 7.019 -2.602 1.00 0.00 H new ATOM 0 HB3 ALA A 17 65.789 6.661 -2.035 1.00 0.00 H new ATOM 261 N VAL A 18 67.159 3.871 0.347 1.00 0.00 N ATOM 262 CA VAL A 18 66.552 3.125 1.432 1.00 0.00 C ATOM 263 C VAL A 18 67.028 3.636 2.778 1.00 0.00 C ATOM 264 O VAL A 18 67.982 4.407 2.869 1.00 0.00 O ATOM 265 CB VAL A 18 66.862 1.613 1.336 1.00 0.00 C ATOM 266 CG1 VAL A 18 66.268 1.017 0.069 1.00 0.00 C ATOM 267 CG2 VAL A 18 68.362 1.360 1.403 1.00 0.00 C ATOM 0 H VAL A 18 68.174 3.955 0.407 1.00 0.00 H new ATOM 0 HA VAL A 18 65.475 3.271 1.343 1.00 0.00 H new ATOM 0 HB VAL A 18 66.399 1.120 2.190 1.00 0.00 H new ATOM 0 HG11 VAL A 18 66.500 -0.047 0.024 1.00 0.00 H new ATOM 0 HG12 VAL A 18 65.187 1.153 0.075 1.00 0.00 H new ATOM 0 HG13 VAL A 18 66.692 1.517 -0.802 1.00 0.00 H new ATOM 0 HG21 VAL A 18 68.554 0.289 1.333 1.00 0.00 H new ATOM 0 HG22 VAL A 18 68.855 1.871 0.576 1.00 0.00 H new ATOM 0 HG23 VAL A 18 68.753 1.738 2.348 1.00 0.00 H new ATOM 277 N GLU A 19 66.339 3.210 3.813 1.00 0.00 N ATOM 278 CA GLU A 19 66.737 3.490 5.171 1.00 0.00 C ATOM 279 C GLU A 19 67.092 2.182 5.861 1.00 0.00 C ATOM 280 O GLU A 19 66.421 1.163 5.667 1.00 0.00 O ATOM 281 CB GLU A 19 65.613 4.222 5.919 1.00 0.00 C ATOM 282 CG GLU A 19 64.295 3.462 5.948 1.00 0.00 C ATOM 283 CD GLU A 19 63.155 4.272 6.528 1.00 0.00 C ATOM 284 OE1 GLU A 19 63.244 4.676 7.706 1.00 0.00 O ATOM 285 OE2 GLU A 19 62.165 4.508 5.808 1.00 0.00 O ATOM 0 H GLU A 19 65.485 2.658 3.734 1.00 0.00 H new ATOM 0 HA GLU A 19 67.611 4.142 5.172 1.00 0.00 H new ATOM 0 HB2 GLU A 19 65.935 4.411 6.943 1.00 0.00 H new ATOM 0 HB3 GLU A 19 65.451 5.193 5.451 1.00 0.00 H new ATOM 0 HG2 GLU A 19 64.036 3.156 4.934 1.00 0.00 H new ATOM 0 HG3 GLU A 19 64.420 2.551 6.534 1.00 0.00 H new ATOM 292 N ILE A 20 68.170 2.195 6.621 1.00 0.00 N ATOM 293 CA ILE A 20 68.593 1.013 7.349 1.00 0.00 C ATOM 294 C ILE A 20 67.749 0.859 8.599 1.00 0.00 C ATOM 295 O ILE A 20 67.671 1.770 9.428 1.00 0.00 O ATOM 296 CB ILE A 20 70.091 1.052 7.749 1.00 0.00 C ATOM 297 CG1 ILE A 20 71.004 0.940 6.519 1.00 0.00 C ATOM 298 CG2 ILE A 20 70.411 -0.069 8.735 1.00 0.00 C ATOM 299 CD1 ILE A 20 71.043 2.180 5.649 1.00 0.00 C ATOM 0 H ILE A 20 68.769 3.010 6.751 1.00 0.00 H new ATOM 0 HA ILE A 20 68.457 0.163 6.680 1.00 0.00 H new ATOM 0 HB ILE A 20 70.278 2.014 8.226 1.00 0.00 H new ATOM 0 HG12 ILE A 20 72.017 0.715 6.854 1.00 0.00 H new ATOM 0 HG13 ILE A 20 70.673 0.097 5.913 1.00 0.00 H new ATOM 0 HG21 ILE A 20 71.466 -0.026 9.005 1.00 0.00 H new ATOM 0 HG22 ILE A 20 69.802 0.050 9.631 1.00 0.00 H new ATOM 0 HG23 ILE A 20 70.193 -1.032 8.274 1.00 0.00 H new ATOM 0 HD11 ILE A 20 71.712 2.011 4.805 1.00 0.00 H new ATOM 0 HD12 ILE A 20 70.041 2.397 5.280 1.00 0.00 H new ATOM 0 HD13 ILE A 20 71.405 3.025 6.235 1.00 0.00 H new ATOM 499 N ARG A 34 69.176 4.997 9.746 1.00 0.00 N ATOM 500 CA ARG A 34 70.224 5.414 8.823 1.00 0.00 C ATOM 501 C ARG A 34 69.681 5.537 7.404 1.00 0.00 C ATOM 502 O ARG A 34 68.788 4.791 7.019 1.00 0.00 O ATOM 503 CB ARG A 34 71.350 4.375 8.866 1.00 0.00 C ATOM 504 CG ARG A 34 72.575 4.726 8.039 1.00 0.00 C ATOM 505 CD ARG A 34 73.341 5.887 8.639 1.00 0.00 C ATOM 506 NE ARG A 34 74.775 5.724 8.444 1.00 0.00 N ATOM 507 CZ ARG A 34 75.706 6.393 9.110 1.00 0.00 C ATOM 508 NH1 ARG A 34 75.369 7.371 9.942 1.00 0.00 N ATOM 509 NH2 ARG A 34 76.986 6.083 8.941 1.00 0.00 N ATOM 0 HA ARG A 34 70.601 6.392 9.121 1.00 0.00 H new ATOM 0 HB2 ARG A 34 71.657 4.236 9.903 1.00 0.00 H new ATOM 0 HB3 ARG A 34 70.957 3.420 8.519 1.00 0.00 H new ATOM 0 HG2 ARG A 34 73.228 3.856 7.969 1.00 0.00 H new ATOM 0 HG3 ARG A 34 72.269 4.978 7.024 1.00 0.00 H new ATOM 0 HD2 ARG A 34 73.012 6.820 8.181 1.00 0.00 H new ATOM 0 HD3 ARG A 34 73.121 5.960 9.704 1.00 0.00 H new ATOM 0 HE ARG A 34 75.085 5.048 7.746 1.00 0.00 H new ATOM 0 HH11 ARG A 34 74.387 7.613 10.073 1.00 0.00 H new ATOM 0 HH12 ARG A 34 76.092 7.880 10.450 1.00 0.00 H new ATOM 0 HH21 ARG A 34 77.249 5.333 8.301 1.00 0.00 H new ATOM 0 HH22 ARG A 34 77.706 6.595 9.451 1.00 0.00 H new ATOM 523 N LYS A 35 70.212 6.479 6.639 1.00 0.00 N ATOM 524 CA LYS A 35 69.845 6.614 5.234 1.00 0.00 C ATOM 525 C LYS A 35 70.945 6.023 4.358 1.00 0.00 C ATOM 526 O LYS A 35 72.132 6.199 4.646 1.00 0.00 O ATOM 527 CB LYS A 35 69.634 8.086 4.880 1.00 0.00 C ATOM 528 CG LYS A 35 68.804 8.843 5.901 1.00 0.00 C ATOM 529 CD LYS A 35 68.692 10.315 5.546 1.00 0.00 C ATOM 530 CE LYS A 35 68.272 11.141 6.749 1.00 0.00 C ATOM 531 NZ LYS A 35 69.279 11.076 7.844 1.00 0.00 N ATOM 0 H LYS A 35 70.897 7.161 6.965 1.00 0.00 H new ATOM 0 HA LYS A 35 68.914 6.075 5.058 1.00 0.00 H new ATOM 0 HB2 LYS A 35 70.605 8.571 4.782 1.00 0.00 H new ATOM 0 HB3 LYS A 35 69.146 8.151 3.907 1.00 0.00 H new ATOM 0 HG2 LYS A 35 67.808 8.405 5.958 1.00 0.00 H new ATOM 0 HG3 LYS A 35 69.255 8.739 6.888 1.00 0.00 H new ATOM 0 HD2 LYS A 35 69.650 10.675 5.171 1.00 0.00 H new ATOM 0 HD3 LYS A 35 67.967 10.444 4.742 1.00 0.00 H new ATOM 0 HE2 LYS A 35 68.131 12.179 6.446 1.00 0.00 H new ATOM 0 HE3 LYS A 35 67.311 10.783 7.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 69.214 11.935 8.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 69.095 10.241 8.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 70.233 11.007 7.435 1.00 0.00 H new ATOM 545 N GLY A 36 70.559 5.323 3.299 1.00 0.00 N ATOM 546 CA GLY A 36 71.543 4.697 2.443 1.00 0.00 C ATOM 547 C GLY A 36 71.066 4.524 1.012 1.00 0.00 C ATOM 548 O GLY A 36 69.892 4.738 0.704 1.00 0.00 O ATOM 0 H GLY A 36 69.588 5.179 3.020 1.00 0.00 H new ATOM 0 HA2 GLY A 36 72.453 5.298 2.446 1.00 0.00 H new ATOM 0 HA3 GLY A 36 71.804 3.721 2.853 1.00 0.00 H new ATOM 552 N LYS A 37 71.984 4.130 0.144 1.00 0.00 N ATOM 553 CA LYS A 37 71.689 3.932 -1.268 1.00 0.00 C ATOM 554 C LYS A 37 72.212 2.568 -1.714 1.00 0.00 C ATOM 555 O LYS A 37 73.408 2.302 -1.628 1.00 0.00 O ATOM 556 CB LYS A 37 72.356 5.041 -2.085 1.00 0.00 C ATOM 557 CG LYS A 37 71.903 5.126 -3.531 1.00 0.00 C ATOM 558 CD LYS A 37 70.508 5.706 -3.642 1.00 0.00 C ATOM 559 CE LYS A 37 70.222 6.176 -5.058 1.00 0.00 C ATOM 560 NZ LYS A 37 71.174 7.235 -5.493 1.00 0.00 N ATOM 0 H LYS A 37 72.953 3.938 0.397 1.00 0.00 H new ATOM 0 HA LYS A 37 70.611 3.968 -1.426 1.00 0.00 H new ATOM 0 HB2 LYS A 37 72.160 5.998 -1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 37 73.435 4.889 -2.065 1.00 0.00 H new ATOM 0 HG2 LYS A 37 72.601 5.743 -4.096 1.00 0.00 H new ATOM 0 HG3 LYS A 37 71.922 4.132 -3.978 1.00 0.00 H new ATOM 0 HD2 LYS A 37 69.774 4.955 -3.350 1.00 0.00 H new ATOM 0 HD3 LYS A 37 70.402 6.541 -2.950 1.00 0.00 H new ATOM 0 HE2 LYS A 37 70.284 5.329 -5.741 1.00 0.00 H new ATOM 0 HE3 LYS A 37 69.203 6.558 -5.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 70.732 7.815 -6.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 71.418 7.837 -4.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 72.038 6.793 -5.868 1.00 0.00 H new ATOM 574 N ILE A 38 71.320 1.700 -2.169 1.00 0.00 N ATOM 575 CA ILE A 38 71.719 0.366 -2.607 1.00 0.00 C ATOM 576 C ILE A 38 72.407 0.431 -3.965 1.00 0.00 C ATOM 577 O ILE A 38 71.813 0.877 -4.947 1.00 0.00 O ATOM 578 CB ILE A 38 70.508 -0.578 -2.695 1.00 0.00 C ATOM 579 CG1 ILE A 38 69.828 -0.673 -1.329 1.00 0.00 C ATOM 580 CG2 ILE A 38 70.938 -1.956 -3.186 1.00 0.00 C ATOM 581 CD1 ILE A 38 68.540 -1.456 -1.356 1.00 0.00 C ATOM 0 H ILE A 38 70.321 1.891 -2.245 1.00 0.00 H new ATOM 0 HA ILE A 38 72.415 -0.026 -1.866 1.00 0.00 H new ATOM 0 HB ILE A 38 69.794 -0.176 -3.414 1.00 0.00 H new ATOM 0 HG12 ILE A 38 70.514 -1.139 -0.621 1.00 0.00 H new ATOM 0 HG13 ILE A 38 69.626 0.333 -0.961 1.00 0.00 H new ATOM 0 HG21 ILE A 38 70.068 -2.610 -3.242 1.00 0.00 H new ATOM 0 HG22 ILE A 38 71.388 -1.866 -4.175 1.00 0.00 H new ATOM 0 HG23 ILE A 38 71.666 -2.378 -2.493 1.00 0.00 H new ATOM 0 HD11 ILE A 38 68.110 -1.484 -0.355 1.00 0.00 H new ATOM 0 HD12 ILE A 38 67.838 -0.978 -2.039 1.00 0.00 H new ATOM 0 HD13 ILE A 38 68.739 -2.473 -1.694 1.00 0.00 H new ATOM 593 N ILE A 39 73.657 -0.012 -4.017 1.00 0.00 N ATOM 594 CA ILE A 39 74.446 0.095 -5.240 1.00 0.00 C ATOM 595 C ILE A 39 74.833 -1.271 -5.810 1.00 0.00 C ATOM 596 O ILE A 39 75.044 -1.405 -7.015 1.00 0.00 O ATOM 597 CB ILE A 39 75.724 0.930 -5.009 1.00 0.00 C ATOM 598 CG1 ILE A 39 76.520 0.380 -3.819 1.00 0.00 C ATOM 599 CG2 ILE A 39 75.365 2.395 -4.792 1.00 0.00 C ATOM 600 CD1 ILE A 39 77.808 1.126 -3.543 1.00 0.00 C ATOM 0 H ILE A 39 74.144 -0.446 -3.233 1.00 0.00 H new ATOM 0 HA ILE A 39 73.808 0.598 -5.967 1.00 0.00 H new ATOM 0 HB ILE A 39 76.353 0.858 -5.897 1.00 0.00 H new ATOM 0 HG12 ILE A 39 75.893 0.416 -2.928 1.00 0.00 H new ATOM 0 HG13 ILE A 39 76.752 -0.669 -4.004 1.00 0.00 H new ATOM 0 HG21 ILE A 39 76.275 2.973 -4.630 1.00 0.00 H new ATOM 0 HG22 ILE A 39 74.845 2.776 -5.671 1.00 0.00 H new ATOM 0 HG23 ILE A 39 74.718 2.486 -3.920 1.00 0.00 H new ATOM 0 HD11 ILE A 39 78.312 0.677 -2.687 1.00 0.00 H new ATOM 0 HD12 ILE A 39 78.456 1.069 -4.417 1.00 0.00 H new ATOM 0 HD13 ILE A 39 77.584 2.170 -3.325 1.00 0.00 H new ATOM 612 N GLU A 40 74.917 -2.290 -4.964 1.00 0.00 N ATOM 613 CA GLU A 40 75.378 -3.596 -5.422 1.00 0.00 C ATOM 614 C GLU A 40 74.522 -4.730 -4.872 1.00 0.00 C ATOM 615 O GLU A 40 73.900 -4.603 -3.814 1.00 0.00 O ATOM 616 CB GLU A 40 76.837 -3.822 -5.018 1.00 0.00 C ATOM 617 CG GLU A 40 77.794 -2.778 -5.564 1.00 0.00 C ATOM 618 CD GLU A 40 79.231 -3.033 -5.165 1.00 0.00 C ATOM 619 OE1 GLU A 40 79.933 -3.754 -5.904 1.00 0.00 O ATOM 620 OE2 GLU A 40 79.666 -2.509 -4.120 1.00 0.00 O ATOM 0 H GLU A 40 74.677 -2.241 -3.974 1.00 0.00 H new ATOM 0 HA GLU A 40 75.291 -3.600 -6.509 1.00 0.00 H new ATOM 0 HB2 GLU A 40 76.906 -3.830 -3.930 1.00 0.00 H new ATOM 0 HB3 GLU A 40 77.152 -4.806 -5.365 1.00 0.00 H new ATOM 0 HG2 GLU A 40 77.722 -2.759 -6.651 1.00 0.00 H new ATOM 0 HG3 GLU A 40 77.492 -1.793 -5.207 1.00 0.00 H new ATOM 627 N HIS A 41 74.497 -5.837 -5.607 1.00 0.00 N ATOM 628 CA HIS A 41 73.836 -7.056 -5.158 1.00 0.00 C ATOM 629 C HIS A 41 74.885 -8.137 -4.934 1.00 0.00 C ATOM 630 O HIS A 41 75.493 -8.629 -5.883 1.00 0.00 O ATOM 631 CB HIS A 41 72.794 -7.534 -6.179 1.00 0.00 C ATOM 632 CG HIS A 41 71.587 -6.650 -6.285 1.00 0.00 C ATOM 633 ND1 HIS A 41 70.872 -6.491 -7.451 1.00 0.00 N ATOM 634 CD2 HIS A 41 70.951 -5.899 -5.354 1.00 0.00 C ATOM 635 CE1 HIS A 41 69.853 -5.685 -7.235 1.00 0.00 C ATOM 636 NE2 HIS A 41 69.875 -5.309 -5.969 1.00 0.00 N ATOM 0 H HIS A 41 74.932 -5.914 -6.526 1.00 0.00 H new ATOM 0 HA HIS A 41 73.312 -6.847 -4.225 1.00 0.00 H new ATOM 0 HB2 HIS A 41 73.267 -7.603 -7.159 1.00 0.00 H new ATOM 0 HB3 HIS A 41 72.472 -8.540 -5.909 1.00 0.00 H new ATOM 0 HD2 HIS A 41 71.238 -5.785 -4.319 1.00 0.00 H new ATOM 0 HE1 HIS A 41 69.122 -5.382 -7.970 1.00 0.00 H new ATOM 0 HE2 HIS A 41 69.204 -4.684 -5.523 1.00 0.00 H new ATOM 645 N LEU A 42 75.090 -8.496 -3.680 1.00 0.00 N ATOM 646 CA LEU A 42 76.207 -9.354 -3.294 1.00 0.00 C ATOM 647 C LEU A 42 75.870 -10.836 -3.351 1.00 0.00 C ATOM 648 O LEU A 42 76.662 -11.631 -3.859 1.00 0.00 O ATOM 649 CB LEU A 42 76.660 -8.997 -1.885 1.00 0.00 C ATOM 650 CG LEU A 42 77.484 -7.720 -1.785 1.00 0.00 C ATOM 651 CD1 LEU A 42 77.580 -7.265 -0.345 1.00 0.00 C ATOM 652 CD2 LEU A 42 78.872 -7.952 -2.352 1.00 0.00 C ATOM 0 H LEU A 42 74.496 -8.207 -2.903 1.00 0.00 H new ATOM 0 HA LEU A 42 77.004 -9.178 -4.016 1.00 0.00 H new ATOM 0 HB2 LEU A 42 75.780 -8.896 -1.250 1.00 0.00 H new ATOM 0 HB3 LEU A 42 77.247 -9.824 -1.486 1.00 0.00 H new ATOM 0 HG LEU A 42 76.990 -6.940 -2.364 1.00 0.00 H new ATOM 0 HD11 LEU A 42 78.172 -6.351 -0.291 1.00 0.00 H new ATOM 0 HD12 LEU A 42 76.580 -7.073 0.043 1.00 0.00 H new ATOM 0 HD13 LEU A 42 78.057 -8.043 0.251 1.00 0.00 H new ATOM 0 HD21 LEU A 42 79.454 -7.034 -2.276 1.00 0.00 H new ATOM 0 HD22 LEU A 42 79.367 -8.743 -1.789 1.00 0.00 H new ATOM 0 HD23 LEU A 42 78.793 -8.246 -3.399 1.00 0.00 H new ATOM 664 N HIS A 43 74.706 -11.190 -2.822 1.00 0.00 N ATOM 665 CA HIS A 43 74.321 -12.587 -2.627 1.00 0.00 C ATOM 666 C HIS A 43 75.200 -13.219 -1.549 1.00 0.00 C ATOM 667 O HIS A 43 76.285 -13.735 -1.827 1.00 0.00 O ATOM 668 CB HIS A 43 74.398 -13.401 -3.929 1.00 0.00 C ATOM 669 CG HIS A 43 73.826 -14.779 -3.800 1.00 0.00 C ATOM 670 ND1 HIS A 43 74.455 -15.912 -4.270 1.00 0.00 N ATOM 671 CD2 HIS A 43 72.667 -15.202 -3.245 1.00 0.00 C ATOM 672 CE1 HIS A 43 73.708 -16.969 -4.010 1.00 0.00 C ATOM 673 NE2 HIS A 43 72.618 -16.565 -3.387 1.00 0.00 N ATOM 0 H HIS A 43 74.001 -10.520 -2.515 1.00 0.00 H new ATOM 0 HA HIS A 43 73.280 -12.601 -2.305 1.00 0.00 H new ATOM 0 HB2 HIS A 43 73.866 -12.866 -4.716 1.00 0.00 H new ATOM 0 HB3 HIS A 43 75.439 -13.475 -4.242 1.00 0.00 H new ATOM 0 HD2 HIS A 43 71.918 -14.581 -2.776 1.00 0.00 H new ATOM 0 HE1 HIS A 43 73.949 -17.991 -4.264 1.00 0.00 H new ATOM 0 HE2 HIS A 43 71.862 -17.168 -3.063 1.00 0.00 H new ATOM 682 N SER A 44 74.726 -13.159 -0.320 1.00 0.00 N ATOM 683 CA SER A 44 75.471 -13.666 0.818 1.00 0.00 C ATOM 684 C SER A 44 74.510 -13.985 1.951 1.00 0.00 C ATOM 685 O SER A 44 73.450 -13.371 2.072 1.00 0.00 O ATOM 686 CB SER A 44 76.549 -12.656 1.245 1.00 0.00 C ATOM 687 OG SER A 44 77.202 -13.057 2.439 1.00 0.00 O ATOM 0 H SER A 44 73.818 -12.760 -0.082 1.00 0.00 H new ATOM 0 HA SER A 44 75.985 -14.586 0.541 1.00 0.00 H new ATOM 0 HB2 SER A 44 77.284 -12.549 0.447 1.00 0.00 H new ATOM 0 HB3 SER A 44 76.093 -11.677 1.391 1.00 0.00 H new ATOM 0 HG SER A 44 77.881 -12.393 2.679 1.00 0.00 H new ATOM 693 N ALA A 45 74.881 -14.950 2.779 1.00 0.00 N ATOM 694 CA ALA A 45 73.986 -15.463 3.803 1.00 0.00 C ATOM 695 C ALA A 45 73.737 -14.418 4.875 1.00 0.00 C ATOM 696 O ALA A 45 72.732 -14.467 5.589 1.00 0.00 O ATOM 697 CB ALA A 45 74.558 -16.732 4.419 1.00 0.00 C ATOM 0 H ALA A 45 75.799 -15.394 2.761 1.00 0.00 H new ATOM 0 HA ALA A 45 73.032 -15.703 3.334 1.00 0.00 H new ATOM 0 HB1 ALA A 45 73.877 -17.104 5.184 1.00 0.00 H new ATOM 0 HB2 ALA A 45 74.682 -17.489 3.644 1.00 0.00 H new ATOM 0 HB3 ALA A 45 75.526 -16.513 4.870 1.00 0.00 H new ATOM 703 N THR A 46 74.644 -13.464 4.965 1.00 0.00 N ATOM 704 CA THR A 46 74.558 -12.429 5.975 1.00 0.00 C ATOM 705 C THR A 46 74.196 -11.072 5.374 1.00 0.00 C ATOM 706 O THR A 46 73.451 -10.302 5.977 1.00 0.00 O ATOM 707 CB THR A 46 75.880 -12.323 6.749 1.00 0.00 C ATOM 708 OG1 THR A 46 76.982 -12.492 5.847 1.00 0.00 O ATOM 709 CG2 THR A 46 75.946 -13.372 7.849 1.00 0.00 C ATOM 0 H THR A 46 75.452 -13.385 4.347 1.00 0.00 H new ATOM 0 HA THR A 46 73.759 -12.713 6.660 1.00 0.00 H new ATOM 0 HB THR A 46 75.935 -11.337 7.210 1.00 0.00 H new ATOM 0 HG1 THR A 46 77.311 -11.613 5.564 1.00 0.00 H new ATOM 0 HG21 THR A 46 76.891 -13.279 8.384 1.00 0.00 H new ATOM 0 HG22 THR A 46 75.119 -13.224 8.543 1.00 0.00 H new ATOM 0 HG23 THR A 46 75.875 -14.366 7.408 1.00 0.00 H new ATOM 717 N TYR A 47 74.706 -10.786 4.181 1.00 0.00 N ATOM 718 CA TYR A 47 74.466 -9.491 3.547 1.00 0.00 C ATOM 719 C TYR A 47 74.331 -9.629 2.031 1.00 0.00 C ATOM 720 O TYR A 47 75.265 -10.029 1.343 1.00 0.00 O ATOM 721 CB TYR A 47 75.583 -8.496 3.914 1.00 0.00 C ATOM 722 CG TYR A 47 76.992 -9.053 3.813 1.00 0.00 C ATOM 723 CD1 TYR A 47 77.673 -9.058 2.607 1.00 0.00 C ATOM 724 CD2 TYR A 47 77.638 -9.569 4.929 1.00 0.00 C ATOM 725 CE1 TYR A 47 78.952 -9.564 2.507 1.00 0.00 C ATOM 726 CE2 TYR A 47 78.921 -10.076 4.841 1.00 0.00 C ATOM 727 CZ TYR A 47 79.573 -10.073 3.625 1.00 0.00 C ATOM 728 OH TYR A 47 80.846 -10.588 3.526 1.00 0.00 O ATOM 0 H TYR A 47 75.284 -11.426 3.636 1.00 0.00 H new ATOM 0 HA TYR A 47 73.521 -9.101 3.925 1.00 0.00 H new ATOM 0 HB2 TYR A 47 75.504 -7.626 3.262 1.00 0.00 H new ATOM 0 HB3 TYR A 47 75.418 -8.146 4.933 1.00 0.00 H new ATOM 0 HD1 TYR A 47 77.192 -8.657 1.727 1.00 0.00 H new ATOM 0 HD2 TYR A 47 77.129 -9.574 5.882 1.00 0.00 H new ATOM 0 HE1 TYR A 47 79.464 -9.561 1.556 1.00 0.00 H new ATOM 0 HE2 TYR A 47 79.410 -10.472 5.719 1.00 0.00 H new ATOM 0 HH TYR A 47 81.140 -10.905 4.405 1.00 0.00 H new ATOM 738 N ASP A 48 73.157 -9.305 1.504 1.00 0.00 N ATOM 739 CA ASP A 48 72.914 -9.460 0.072 1.00 0.00 C ATOM 740 C ASP A 48 73.020 -8.133 -0.661 1.00 0.00 C ATOM 741 O ASP A 48 73.041 -8.099 -1.894 1.00 0.00 O ATOM 742 CB ASP A 48 71.538 -10.075 -0.186 1.00 0.00 C ATOM 743 CG ASP A 48 71.478 -11.536 0.194 1.00 0.00 C ATOM 744 OD1 ASP A 48 72.040 -12.363 -0.555 1.00 0.00 O ATOM 745 OD2 ASP A 48 70.879 -11.856 1.242 1.00 0.00 O ATOM 0 H ASP A 48 72.368 -8.938 2.036 1.00 0.00 H new ATOM 0 HA ASP A 48 73.684 -10.130 -0.310 1.00 0.00 H new ATOM 0 HB2 ASP A 48 70.786 -9.525 0.379 1.00 0.00 H new ATOM 0 HB3 ASP A 48 71.287 -9.967 -1.241 1.00 0.00 H new ATOM 750 N TYR A 49 73.087 -7.044 0.087 1.00 0.00 N ATOM 751 CA TYR A 49 73.087 -5.718 -0.513 1.00 0.00 C ATOM 752 C TYR A 49 74.244 -4.876 0.009 1.00 0.00 C ATOM 753 O TYR A 49 74.606 -4.962 1.182 1.00 0.00 O ATOM 754 CB TYR A 49 71.766 -4.995 -0.217 1.00 0.00 C ATOM 755 CG TYR A 49 70.535 -5.673 -0.782 1.00 0.00 C ATOM 756 CD1 TYR A 49 70.018 -6.822 -0.198 1.00 0.00 C ATOM 757 CD2 TYR A 49 69.886 -5.159 -1.896 1.00 0.00 C ATOM 758 CE1 TYR A 49 68.893 -7.438 -0.710 1.00 0.00 C ATOM 759 CE2 TYR A 49 68.760 -5.769 -2.412 1.00 0.00 C ATOM 760 CZ TYR A 49 68.266 -6.909 -1.817 1.00 0.00 C ATOM 761 OH TYR A 49 67.138 -7.518 -2.327 1.00 0.00 O ATOM 0 H TYR A 49 73.142 -7.050 1.106 1.00 0.00 H new ATOM 0 HA TYR A 49 73.202 -5.846 -1.589 1.00 0.00 H new ATOM 0 HB2 TYR A 49 71.651 -4.904 0.863 1.00 0.00 H new ATOM 0 HB3 TYR A 49 71.823 -3.983 -0.618 1.00 0.00 H new ATOM 0 HD1 TYR A 49 70.504 -7.241 0.671 1.00 0.00 H new ATOM 0 HD2 TYR A 49 70.269 -4.266 -2.368 1.00 0.00 H new ATOM 0 HE1 TYR A 49 68.506 -8.332 -0.244 1.00 0.00 H new ATOM 0 HE2 TYR A 49 68.268 -5.354 -3.279 1.00 0.00 H new ATOM 0 HH TYR A 49 66.825 -8.204 -1.701 1.00 0.00 H new ATOM 771 N ALA A 50 74.820 -4.073 -0.873 1.00 0.00 N ATOM 772 CA ALA A 50 75.830 -3.101 -0.481 1.00 0.00 C ATOM 773 C ALA A 50 75.221 -1.712 -0.507 1.00 0.00 C ATOM 774 O ALA A 50 74.679 -1.283 -1.534 1.00 0.00 O ATOM 775 CB ALA A 50 77.037 -3.172 -1.401 1.00 0.00 C ATOM 0 H ALA A 50 74.604 -4.076 -1.870 1.00 0.00 H new ATOM 0 HA ALA A 50 76.171 -3.329 0.529 1.00 0.00 H new ATOM 0 HB1 ALA A 50 77.777 -2.436 -1.087 1.00 0.00 H new ATOM 0 HB2 ALA A 50 77.474 -4.170 -1.352 1.00 0.00 H new ATOM 0 HB3 ALA A 50 76.727 -2.961 -2.425 1.00 0.00 H new ATOM 781 N VAL A 51 75.291 -1.022 0.616 1.00 0.00 N ATOM 782 CA VAL A 51 74.608 0.249 0.770 1.00 0.00 C ATOM 783 C VAL A 51 75.602 1.384 0.964 1.00 0.00 C ATOM 784 O VAL A 51 76.441 1.337 1.851 1.00 0.00 O ATOM 785 CB VAL A 51 73.645 0.204 1.977 1.00 0.00 C ATOM 786 CG1 VAL A 51 72.908 1.520 2.143 1.00 0.00 C ATOM 787 CG2 VAL A 51 72.656 -0.947 1.838 1.00 0.00 C ATOM 0 H VAL A 51 75.816 -1.322 1.438 1.00 0.00 H new ATOM 0 HA VAL A 51 74.039 0.430 -0.142 1.00 0.00 H new ATOM 0 HB VAL A 51 74.245 0.039 2.872 1.00 0.00 H new ATOM 0 HG11 VAL A 51 72.238 1.456 3.001 1.00 0.00 H new ATOM 0 HG12 VAL A 51 73.628 2.322 2.304 1.00 0.00 H new ATOM 0 HG13 VAL A 51 72.328 1.728 1.244 1.00 0.00 H new ATOM 0 HG21 VAL A 51 71.988 -0.959 2.699 1.00 0.00 H new ATOM 0 HG22 VAL A 51 72.071 -0.816 0.927 1.00 0.00 H new ATOM 0 HG23 VAL A 51 73.200 -1.890 1.788 1.00 0.00 H new ATOM 797 N SER A 52 75.524 2.393 0.120 1.00 0.00 N ATOM 798 CA SER A 52 76.313 3.588 0.321 1.00 0.00 C ATOM 799 C SER A 52 75.570 4.521 1.269 1.00 0.00 C ATOM 800 O SER A 52 74.567 5.133 0.893 1.00 0.00 O ATOM 801 CB SER A 52 76.608 4.278 -1.014 1.00 0.00 C ATOM 802 OG SER A 52 75.416 4.513 -1.743 1.00 0.00 O ATOM 0 H SER A 52 74.926 2.409 -0.706 1.00 0.00 H new ATOM 0 HA SER A 52 77.272 3.318 0.764 1.00 0.00 H new ATOM 0 HB2 SER A 52 77.119 5.224 -0.833 1.00 0.00 H new ATOM 0 HB3 SER A 52 77.283 3.659 -1.605 1.00 0.00 H new ATOM 0 HG SER A 52 75.327 5.472 -1.925 1.00 0.00 H new ATOM 808 N ASP A 53 76.041 4.578 2.504 1.00 0.00 N ATOM 809 CA ASP A 53 75.424 5.382 3.551 1.00 0.00 C ATOM 810 C ASP A 53 75.377 6.856 3.183 1.00 0.00 C ATOM 811 O ASP A 53 76.083 7.312 2.279 1.00 0.00 O ATOM 812 CB ASP A 53 76.200 5.230 4.862 1.00 0.00 C ATOM 813 CG ASP A 53 75.886 3.951 5.608 1.00 0.00 C ATOM 814 OD1 ASP A 53 75.691 2.908 4.959 1.00 0.00 O ATOM 815 OD2 ASP A 53 75.846 3.996 6.856 1.00 0.00 O ATOM 0 H ASP A 53 76.867 4.065 2.812 1.00 0.00 H new ATOM 0 HA ASP A 53 74.403 5.020 3.669 1.00 0.00 H new ATOM 0 HB2 ASP A 53 77.268 5.263 4.648 1.00 0.00 H new ATOM 0 HB3 ASP A 53 75.978 6.080 5.507 1.00 0.00 H new ATOM 820 N GLU A 54 74.556 7.601 3.912 1.00 0.00 N ATOM 821 CA GLU A 54 74.465 9.048 3.757 1.00 0.00 C ATOM 822 C GLU A 54 75.791 9.714 4.127 1.00 0.00 C ATOM 823 O GLU A 54 76.036 10.870 3.785 1.00 0.00 O ATOM 824 CB GLU A 54 73.326 9.588 4.631 1.00 0.00 C ATOM 825 CG GLU A 54 73.519 9.323 6.118 1.00 0.00 C ATOM 826 CD GLU A 54 72.266 9.582 6.933 1.00 0.00 C ATOM 827 OE1 GLU A 54 71.743 10.715 6.892 1.00 0.00 O ATOM 828 OE2 GLU A 54 71.794 8.646 7.616 1.00 0.00 O ATOM 0 H GLU A 54 73.935 7.221 4.626 1.00 0.00 H new ATOM 0 HA GLU A 54 74.253 9.281 2.714 1.00 0.00 H new ATOM 0 HB2 GLU A 54 73.235 10.662 4.471 1.00 0.00 H new ATOM 0 HB3 GLU A 54 72.387 9.137 4.309 1.00 0.00 H new ATOM 0 HG2 GLU A 54 73.831 8.288 6.260 1.00 0.00 H new ATOM 0 HG3 GLU A 54 74.326 9.953 6.492 1.00 0.00 H new ATOM 835 N THR A 55 76.646 8.967 4.816 1.00 0.00 N ATOM 836 CA THR A 55 77.960 9.455 5.207 1.00 0.00 C ATOM 837 C THR A 55 78.999 9.176 4.122 1.00 0.00 C ATOM 838 O THR A 55 80.142 9.627 4.213 1.00 0.00 O ATOM 839 CB THR A 55 78.411 8.800 6.520 1.00 0.00 C ATOM 840 OG1 THR A 55 78.210 7.383 6.443 1.00 0.00 O ATOM 841 CG2 THR A 55 77.643 9.366 7.704 1.00 0.00 C ATOM 0 H THR A 55 76.448 8.013 5.117 1.00 0.00 H new ATOM 0 HA THR A 55 77.879 10.533 5.348 1.00 0.00 H new ATOM 0 HB THR A 55 79.470 9.014 6.667 1.00 0.00 H new ATOM 0 HG1 THR A 55 78.642 6.949 7.208 1.00 0.00 H new ATOM 0 HG21 THR A 55 77.982 8.885 8.621 1.00 0.00 H new ATOM 0 HG22 THR A 55 77.818 10.440 7.771 1.00 0.00 H new ATOM 0 HG23 THR A 55 76.578 9.180 7.569 1.00 0.00 H new ATOM 849 N GLY A 56 78.601 8.418 3.105 1.00 0.00 N ATOM 850 CA GLY A 56 79.494 8.126 1.997 1.00 0.00 C ATOM 851 C GLY A 56 80.248 6.819 2.168 1.00 0.00 C ATOM 852 O GLY A 56 81.049 6.438 1.311 1.00 0.00 O ATOM 0 H GLY A 56 77.674 8.000 3.028 1.00 0.00 H new ATOM 0 HA2 GLY A 56 78.917 8.087 1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 56 80.210 8.941 1.891 1.00 0.00 H new ATOM 856 N ASP A 57 79.997 6.133 3.275 1.00 0.00 N ATOM 857 CA ASP A 57 80.661 4.862 3.553 1.00 0.00 C ATOM 858 C ASP A 57 79.825 3.711 3.008 1.00 0.00 C ATOM 859 O ASP A 57 78.607 3.820 2.922 1.00 0.00 O ATOM 860 CB ASP A 57 80.877 4.690 5.060 1.00 0.00 C ATOM 861 CG ASP A 57 81.885 3.603 5.387 1.00 0.00 C ATOM 862 OD1 ASP A 57 81.494 2.426 5.510 1.00 0.00 O ATOM 863 OD2 ASP A 57 83.081 3.928 5.535 1.00 0.00 O ATOM 0 H ASP A 57 79.340 6.433 3.995 1.00 0.00 H new ATOM 0 HA ASP A 57 81.634 4.859 3.062 1.00 0.00 H new ATOM 0 HB2 ASP A 57 81.217 5.635 5.484 1.00 0.00 H new ATOM 0 HB3 ASP A 57 79.925 4.452 5.534 1.00 0.00 H new ATOM 868 N ILE A 58 80.472 2.623 2.622 1.00 0.00 N ATOM 869 CA ILE A 58 79.763 1.482 2.056 1.00 0.00 C ATOM 870 C ILE A 58 79.550 0.388 3.100 1.00 0.00 C ATOM 871 O ILE A 58 80.504 -0.246 3.558 1.00 0.00 O ATOM 872 CB ILE A 58 80.518 0.892 0.846 1.00 0.00 C ATOM 873 CG1 ILE A 58 80.766 1.979 -0.202 1.00 0.00 C ATOM 874 CG2 ILE A 58 79.735 -0.267 0.239 1.00 0.00 C ATOM 875 CD1 ILE A 58 81.578 1.513 -1.393 1.00 0.00 C ATOM 0 H ILE A 58 81.483 2.504 2.689 1.00 0.00 H new ATOM 0 HA ILE A 58 78.792 1.849 1.722 1.00 0.00 H new ATOM 0 HB ILE A 58 81.480 0.511 1.188 1.00 0.00 H new ATOM 0 HG12 ILE A 58 79.806 2.355 -0.555 1.00 0.00 H new ATOM 0 HG13 ILE A 58 81.281 2.815 0.271 1.00 0.00 H new ATOM 0 HG21 ILE A 58 80.283 -0.670 -0.613 1.00 0.00 H new ATOM 0 HG22 ILE A 58 79.602 -1.048 0.988 1.00 0.00 H new ATOM 0 HG23 ILE A 58 78.759 0.087 -0.092 1.00 0.00 H new ATOM 0 HD11 ILE A 58 81.710 2.341 -2.090 1.00 0.00 H new ATOM 0 HD12 ILE A 58 82.554 1.165 -1.054 1.00 0.00 H new ATOM 0 HD13 ILE A 58 81.055 0.698 -1.893 1.00 0.00 H new ATOM 887 N THR A 59 78.297 0.175 3.469 1.00 0.00 N ATOM 888 CA THR A 59 77.929 -0.854 4.418 1.00 0.00 C ATOM 889 C THR A 59 77.356 -2.063 3.689 1.00 0.00 C ATOM 890 O THR A 59 77.112 -2.012 2.481 1.00 0.00 O ATOM 891 CB THR A 59 76.897 -0.322 5.427 1.00 0.00 C ATOM 892 OG1 THR A 59 75.793 0.278 4.733 1.00 0.00 O ATOM 893 CG2 THR A 59 77.529 0.697 6.359 1.00 0.00 C ATOM 0 H THR A 59 77.507 0.715 3.116 1.00 0.00 H new ATOM 0 HA THR A 59 78.827 -1.152 4.960 1.00 0.00 H new ATOM 0 HB THR A 59 76.538 -1.162 6.021 1.00 0.00 H new ATOM 0 HG1 THR A 59 75.711 1.218 4.999 1.00 0.00 H new ATOM 0 HG21 THR A 59 76.780 1.059 7.064 1.00 0.00 H new ATOM 0 HG22 THR A 59 78.347 0.230 6.907 1.00 0.00 H new ATOM 0 HG23 THR A 59 77.914 1.534 5.776 1.00 0.00 H new ATOM 901 N TYR A 60 77.148 -3.149 4.413 1.00 0.00 N ATOM 902 CA TYR A 60 76.647 -4.373 3.816 1.00 0.00 C ATOM 903 C TYR A 60 75.532 -4.958 4.673 1.00 0.00 C ATOM 904 O TYR A 60 75.761 -5.368 5.812 1.00 0.00 O ATOM 905 CB TYR A 60 77.785 -5.382 3.650 1.00 0.00 C ATOM 906 CG TYR A 60 78.947 -4.841 2.849 1.00 0.00 C ATOM 907 CD1 TYR A 60 78.861 -4.721 1.471 1.00 0.00 C ATOM 908 CD2 TYR A 60 80.123 -4.435 3.469 1.00 0.00 C ATOM 909 CE1 TYR A 60 79.910 -4.219 0.729 1.00 0.00 C ATOM 910 CE2 TYR A 60 81.178 -3.929 2.734 1.00 0.00 C ATOM 911 CZ TYR A 60 81.066 -3.823 1.364 1.00 0.00 C ATOM 912 OH TYR A 60 82.112 -3.323 0.625 1.00 0.00 O ATOM 0 H TYR A 60 77.319 -3.207 5.417 1.00 0.00 H new ATOM 0 HA TYR A 60 76.241 -4.145 2.831 1.00 0.00 H new ATOM 0 HB2 TYR A 60 78.140 -5.685 4.635 1.00 0.00 H new ATOM 0 HB3 TYR A 60 77.400 -6.277 3.161 1.00 0.00 H new ATOM 0 HD1 TYR A 60 77.955 -5.026 0.968 1.00 0.00 H new ATOM 0 HD2 TYR A 60 80.214 -4.516 4.542 1.00 0.00 H new ATOM 0 HE1 TYR A 60 79.825 -4.137 -0.345 1.00 0.00 H new ATOM 0 HE2 TYR A 60 82.086 -3.618 3.230 1.00 0.00 H new ATOM 0 HH TYR A 60 82.852 -3.089 1.223 1.00 0.00 H new ATOM 922 N PHE A 61 74.327 -4.986 4.127 1.00 0.00 N ATOM 923 CA PHE A 61 73.163 -5.435 4.873 1.00 0.00 C ATOM 924 C PHE A 61 72.335 -6.416 4.056 1.00 0.00 C ATOM 925 O PHE A 61 72.622 -6.665 2.880 1.00 0.00 O ATOM 926 CB PHE A 61 72.294 -4.238 5.282 1.00 0.00 C ATOM 927 CG PHE A 61 72.908 -3.377 6.351 1.00 0.00 C ATOM 928 CD1 PHE A 61 72.743 -3.700 7.688 1.00 0.00 C ATOM 929 CD2 PHE A 61 73.648 -2.246 6.026 1.00 0.00 C ATOM 930 CE1 PHE A 61 73.300 -2.916 8.680 1.00 0.00 C ATOM 931 CE2 PHE A 61 74.205 -1.462 7.017 1.00 0.00 C ATOM 932 CZ PHE A 61 74.032 -1.797 8.343 1.00 0.00 C ATOM 0 H PHE A 61 74.129 -4.702 3.167 1.00 0.00 H new ATOM 0 HA PHE A 61 73.517 -5.943 5.770 1.00 0.00 H new ATOM 0 HB2 PHE A 61 72.100 -3.625 4.402 1.00 0.00 H new ATOM 0 HB3 PHE A 61 71.330 -4.605 5.634 1.00 0.00 H new ATOM 0 HD1 PHE A 61 72.172 -4.576 7.958 1.00 0.00 H new ATOM 0 HD2 PHE A 61 73.789 -1.978 4.989 1.00 0.00 H new ATOM 0 HE1 PHE A 61 73.162 -3.179 9.718 1.00 0.00 H new ATOM 0 HE2 PHE A 61 74.777 -0.585 6.753 1.00 0.00 H new ATOM 0 HZ PHE A 61 74.469 -1.184 9.117 1.00 0.00 H new ATOM 942 N LYS A 62 71.314 -6.979 4.682 1.00 0.00 N ATOM 943 CA LYS A 62 70.403 -7.876 4.002 1.00 0.00 C ATOM 944 C LYS A 62 69.094 -7.133 3.743 1.00 0.00 C ATOM 945 O LYS A 62 68.853 -6.082 4.334 1.00 0.00 O ATOM 946 CB LYS A 62 70.176 -9.132 4.850 1.00 0.00 C ATOM 947 CG LYS A 62 69.807 -10.373 4.053 1.00 0.00 C ATOM 948 CD LYS A 62 69.635 -11.575 4.969 1.00 0.00 C ATOM 949 CE LYS A 62 69.465 -12.871 4.191 1.00 0.00 C ATOM 950 NZ LYS A 62 70.693 -13.239 3.435 1.00 0.00 N ATOM 0 H LYS A 62 71.097 -6.827 5.667 1.00 0.00 H new ATOM 0 HA LYS A 62 70.823 -8.196 3.048 1.00 0.00 H new ATOM 0 HB2 LYS A 62 71.081 -9.338 5.421 1.00 0.00 H new ATOM 0 HB3 LYS A 62 69.384 -8.930 5.571 1.00 0.00 H new ATOM 0 HG2 LYS A 62 68.883 -10.195 3.502 1.00 0.00 H new ATOM 0 HG3 LYS A 62 70.583 -10.581 3.316 1.00 0.00 H new ATOM 0 HD2 LYS A 62 70.502 -11.658 5.624 1.00 0.00 H new ATOM 0 HD3 LYS A 62 68.766 -11.421 5.609 1.00 0.00 H new ATOM 0 HE2 LYS A 62 69.210 -13.676 4.881 1.00 0.00 H new ATOM 0 HE3 LYS A 62 68.630 -12.769 3.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 70.835 -14.268 3.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 70.589 -12.950 2.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 71.515 -12.757 3.852 1.00 0.00 H new ATOM 964 N GLU A 63 68.263 -7.667 2.859 1.00 0.00 N ATOM 965 CA GLU A 63 67.060 -6.956 2.410 1.00 0.00 C ATOM 966 C GLU A 63 66.040 -6.726 3.523 1.00 0.00 C ATOM 967 O GLU A 63 65.296 -5.749 3.487 1.00 0.00 O ATOM 968 CB GLU A 63 66.382 -7.701 1.264 1.00 0.00 C ATOM 969 CG GLU A 63 66.012 -9.134 1.591 1.00 0.00 C ATOM 970 CD GLU A 63 65.025 -9.697 0.600 1.00 0.00 C ATOM 971 OE1 GLU A 63 65.355 -9.747 -0.600 1.00 0.00 O ATOM 972 OE2 GLU A 63 63.914 -10.075 1.024 1.00 0.00 O ATOM 0 H GLU A 63 68.393 -8.586 2.436 1.00 0.00 H new ATOM 0 HA GLU A 63 67.408 -5.979 2.073 1.00 0.00 H new ATOM 0 HB2 GLU A 63 65.480 -7.161 0.977 1.00 0.00 H new ATOM 0 HB3 GLU A 63 67.045 -7.697 0.399 1.00 0.00 H new ATOM 0 HG2 GLU A 63 66.912 -9.749 1.598 1.00 0.00 H new ATOM 0 HG3 GLU A 63 65.587 -9.180 2.594 1.00 0.00 H new ATOM 979 N HIS A 64 65.998 -7.611 4.509 1.00 0.00 N ATOM 980 CA HIS A 64 64.979 -7.520 5.551 1.00 0.00 C ATOM 981 C HIS A 64 65.233 -6.306 6.429 1.00 0.00 C ATOM 982 O HIS A 64 64.302 -5.642 6.893 1.00 0.00 O ATOM 983 CB HIS A 64 64.961 -8.778 6.423 1.00 0.00 C ATOM 984 CG HIS A 64 64.748 -10.055 5.671 1.00 0.00 C ATOM 985 ND1 HIS A 64 63.926 -10.166 4.572 1.00 0.00 N ATOM 986 CD2 HIS A 64 65.262 -11.289 5.875 1.00 0.00 C ATOM 987 CE1 HIS A 64 63.941 -11.412 4.138 1.00 0.00 C ATOM 988 NE2 HIS A 64 64.745 -12.120 4.911 1.00 0.00 N ATOM 0 H HIS A 64 66.647 -8.391 4.611 1.00 0.00 H new ATOM 0 HA HIS A 64 64.011 -7.423 5.059 1.00 0.00 H new ATOM 0 HB2 HIS A 64 65.905 -8.843 6.963 1.00 0.00 H new ATOM 0 HB3 HIS A 64 64.173 -8.676 7.169 1.00 0.00 H new ATOM 0 HD2 HIS A 64 65.954 -11.570 6.655 1.00 0.00 H new ATOM 0 HE1 HIS A 64 63.388 -11.790 3.291 1.00 0.00 H new ATOM 0 HE2 HIS A 64 64.947 -13.115 4.809 1.00 0.00 H new ATOM 997 N GLU A 65 66.508 -6.020 6.634 1.00 0.00 N ATOM 998 CA GLU A 65 66.942 -4.933 7.492 1.00 0.00 C ATOM 999 C GLU A 65 66.989 -3.624 6.708 1.00 0.00 C ATOM 1000 O GLU A 65 67.469 -2.601 7.203 1.00 0.00 O ATOM 1001 CB GLU A 65 68.325 -5.246 8.083 1.00 0.00 C ATOM 1002 CG GLU A 65 68.393 -6.524 8.922 1.00 0.00 C ATOM 1003 CD GLU A 65 68.076 -7.787 8.137 1.00 0.00 C ATOM 1004 OE1 GLU A 65 68.495 -7.884 6.964 1.00 0.00 O ATOM 1005 OE2 GLU A 65 67.385 -8.673 8.679 1.00 0.00 O ATOM 0 H GLU A 65 67.275 -6.539 6.207 1.00 0.00 H new ATOM 0 HA GLU A 65 66.227 -4.825 8.307 1.00 0.00 H new ATOM 0 HB2 GLU A 65 69.043 -5.326 7.267 1.00 0.00 H new ATOM 0 HB3 GLU A 65 68.638 -4.405 8.702 1.00 0.00 H new ATOM 0 HG2 GLU A 65 69.391 -6.614 9.351 1.00 0.00 H new ATOM 0 HG3 GLU A 65 67.695 -6.439 9.755 1.00 0.00 H new ATOM 1012 N LEU A 66 66.477 -3.668 5.487 1.00 0.00 N ATOM 1013 CA LEU A 66 66.418 -2.499 4.627 1.00 0.00 C ATOM 1014 C LEU A 66 64.973 -2.207 4.248 1.00 0.00 C ATOM 1015 O LEU A 66 64.205 -3.115 3.931 1.00 0.00 O ATOM 1016 CB LEU A 66 67.257 -2.716 3.365 1.00 0.00 C ATOM 1017 CG LEU A 66 68.756 -2.906 3.605 1.00 0.00 C ATOM 1018 CD1 LEU A 66 69.464 -3.215 2.297 1.00 0.00 C ATOM 1019 CD2 LEU A 66 69.360 -1.668 4.256 1.00 0.00 C ATOM 0 H LEU A 66 66.092 -4.514 5.067 1.00 0.00 H new ATOM 0 HA LEU A 66 66.825 -1.647 5.171 1.00 0.00 H new ATOM 0 HB2 LEU A 66 66.875 -3.592 2.840 1.00 0.00 H new ATOM 0 HB3 LEU A 66 67.117 -1.861 2.703 1.00 0.00 H new ATOM 0 HG LEU A 66 68.891 -3.748 4.283 1.00 0.00 H new ATOM 0 HD11 LEU A 66 70.530 -3.348 2.483 1.00 0.00 H new ATOM 0 HD12 LEU A 66 69.054 -4.129 1.868 1.00 0.00 H new ATOM 0 HD13 LEU A 66 69.317 -2.390 1.600 1.00 0.00 H new ATOM 0 HD21 LEU A 66 70.426 -1.825 4.417 1.00 0.00 H new ATOM 0 HD22 LEU A 66 69.215 -0.807 3.604 1.00 0.00 H new ATOM 0 HD23 LEU A 66 68.871 -1.485 5.213 1.00 0.00 H new ATOM 1031 N THR A 67 64.600 -0.946 4.316 1.00 0.00 N ATOM 1032 CA THR A 67 63.261 -0.516 3.959 1.00 0.00 C ATOM 1033 C THR A 67 63.347 0.739 3.093 1.00 0.00 C ATOM 1034 O THR A 67 64.064 1.673 3.430 1.00 0.00 O ATOM 1035 CB THR A 67 62.417 -0.257 5.233 1.00 0.00 C ATOM 1036 OG1 THR A 67 62.226 -1.489 5.943 1.00 0.00 O ATOM 1037 CG2 THR A 67 61.061 0.349 4.901 1.00 0.00 C ATOM 0 H THR A 67 65.214 -0.190 4.620 1.00 0.00 H new ATOM 0 HA THR A 67 62.767 -1.303 3.390 1.00 0.00 H new ATOM 0 HB THR A 67 62.962 0.456 5.852 1.00 0.00 H new ATOM 0 HG1 THR A 67 61.694 -1.323 6.749 1.00 0.00 H new ATOM 0 HG21 THR A 67 60.501 0.515 5.822 1.00 0.00 H new ATOM 0 HG22 THR A 67 61.203 1.299 4.387 1.00 0.00 H new ATOM 0 HG23 THR A 67 60.506 -0.333 4.257 1.00 0.00 H new ATOM 1045 N PRO A 68 62.646 0.769 1.949 1.00 0.00 N ATOM 1046 CA PRO A 68 62.739 1.884 1.004 1.00 0.00 C ATOM 1047 C PRO A 68 62.160 3.176 1.567 1.00 0.00 C ATOM 1048 O PRO A 68 61.228 3.150 2.375 1.00 0.00 O ATOM 1049 CB PRO A 68 61.922 1.403 -0.199 1.00 0.00 C ATOM 1050 CG PRO A 68 60.977 0.396 0.358 1.00 0.00 C ATOM 1051 CD PRO A 68 61.703 -0.267 1.495 1.00 0.00 C ATOM 0 HA PRO A 68 63.774 2.125 0.761 1.00 0.00 H new ATOM 0 HB2 PRO A 68 61.388 2.229 -0.669 1.00 0.00 H new ATOM 0 HB3 PRO A 68 62.564 0.963 -0.962 1.00 0.00 H new ATOM 0 HG2 PRO A 68 60.060 0.872 0.705 1.00 0.00 H new ATOM 0 HG3 PRO A 68 60.691 -0.333 -0.401 1.00 0.00 H new ATOM 0 HD2 PRO A 68 61.019 -0.564 2.290 1.00 0.00 H new ATOM 0 HD3 PRO A 68 62.223 -1.168 1.169 1.00 0.00 H new ATOM 1059 N LEU A 69 62.726 4.305 1.150 1.00 0.00 N ATOM 1060 CA LEU A 69 62.212 5.602 1.557 1.00 0.00 C ATOM 1061 C LEU A 69 60.854 5.834 0.914 1.00 0.00 C ATOM 1062 O LEU A 69 60.747 5.989 -0.301 1.00 0.00 O ATOM 1063 CB LEU A 69 63.189 6.717 1.185 1.00 0.00 C ATOM 1064 CG LEU A 69 64.535 6.657 1.912 1.00 0.00 C ATOM 1065 CD1 LEU A 69 65.443 7.784 1.451 1.00 0.00 C ATOM 1066 CD2 LEU A 69 64.328 6.724 3.418 1.00 0.00 C ATOM 0 H LEU A 69 63.537 4.345 0.533 1.00 0.00 H new ATOM 0 HA LEU A 69 62.098 5.614 2.641 1.00 0.00 H new ATOM 0 HB2 LEU A 69 63.370 6.680 0.111 1.00 0.00 H new ATOM 0 HB3 LEU A 69 62.720 7.678 1.396 1.00 0.00 H new ATOM 0 HG LEU A 69 65.015 5.709 1.669 1.00 0.00 H new ATOM 0 HD11 LEU A 69 66.394 7.724 1.979 1.00 0.00 H new ATOM 0 HD12 LEU A 69 65.617 7.695 0.379 1.00 0.00 H new ATOM 0 HD13 LEU A 69 64.970 8.743 1.664 1.00 0.00 H new ATOM 0 HD21 LEU A 69 65.294 6.680 3.920 1.00 0.00 H new ATOM 0 HD22 LEU A 69 63.827 7.657 3.675 1.00 0.00 H new ATOM 0 HD23 LEU A 69 63.714 5.882 3.739 1.00 0.00 H new