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 -140:sc= 0.873 USER MOD Set 1.2: A 46 THR OG1 : rot 91:sc= 1.07 USER MOD Single : A 11 SER OG : rot 36:sc= 0.0589 USER MOD Single : A 12 TYR OH : rot -108:sc= 0.521 USER MOD Single : A 35 LYS NZ :NH3+ 143:sc= 0.85 (180deg=0.348) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= 0.0814 K(o=0.081,f=-2.7!) 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 130:sc= 0.298 USER MOD Single : A 52 SER OG : rot -160:sc= -0.346 USER MOD Single : A 55 THR OG1 : rot 118:sc= 1.29 USER MOD Single : A 59 THR OG1 : rot 118:sc= 0.794 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -168:sc= 0.824 (180deg=0.298) USER MOD Single : A 64 HIS : no HE2:sc= 1 K(o=1,f=-5.2!) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 11 65.183 -8.724 -4.014 1.00 0.00 N ATOM 164 CA SER A 11 63.898 -8.172 -3.620 1.00 0.00 C ATOM 165 C SER A 11 63.907 -6.650 -3.758 1.00 0.00 C ATOM 166 O SER A 11 62.855 -6.013 -3.814 1.00 0.00 O ATOM 167 CB SER A 11 63.565 -8.578 -2.183 1.00 0.00 C ATOM 168 OG SER A 11 63.500 -9.991 -2.059 1.00 0.00 O ATOM 0 HA SER A 11 63.129 -8.573 -4.280 1.00 0.00 H new ATOM 0 HB2 SER A 11 64.322 -8.184 -1.505 1.00 0.00 H new ATOM 0 HB3 SER A 11 62.612 -8.139 -1.888 1.00 0.00 H new ATOM 0 HG SER A 11 64.173 -10.402 -2.641 1.00 0.00 H new ATOM 174 N TYR A 12 65.100 -6.071 -3.825 1.00 0.00 N ATOM 175 CA TYR A 12 65.244 -4.628 -3.969 1.00 0.00 C ATOM 176 C TYR A 12 66.154 -4.292 -5.146 1.00 0.00 C ATOM 177 O TYR A 12 67.224 -4.887 -5.302 1.00 0.00 O ATOM 178 CB TYR A 12 65.795 -4.005 -2.683 1.00 0.00 C ATOM 179 CG TYR A 12 64.837 -4.072 -1.519 1.00 0.00 C ATOM 180 CD1 TYR A 12 63.623 -3.401 -1.561 1.00 0.00 C ATOM 181 CD2 TYR A 12 65.145 -4.803 -0.379 1.00 0.00 C ATOM 182 CE1 TYR A 12 62.741 -3.458 -0.501 1.00 0.00 C ATOM 183 CE2 TYR A 12 64.268 -4.866 0.684 1.00 0.00 C ATOM 184 CZ TYR A 12 63.067 -4.189 0.618 1.00 0.00 C ATOM 185 OH TYR A 12 62.191 -4.247 1.676 1.00 0.00 O ATOM 0 H TYR A 12 65.983 -6.580 -3.782 1.00 0.00 H new ATOM 0 HA TYR A 12 64.256 -4.210 -4.161 1.00 0.00 H new ATOM 0 HB2 TYR A 12 66.720 -4.513 -2.411 1.00 0.00 H new ATOM 0 HB3 TYR A 12 66.048 -2.962 -2.874 1.00 0.00 H new ATOM 0 HD1 TYR A 12 63.364 -2.825 -2.437 1.00 0.00 H new ATOM 0 HD2 TYR A 12 66.086 -5.330 -0.324 1.00 0.00 H new ATOM 0 HE1 TYR A 12 61.799 -2.931 -0.550 1.00 0.00 H new ATOM 0 HE2 TYR A 12 64.520 -5.442 1.563 1.00 0.00 H new ATOM 0 HH TYR A 12 62.548 -3.726 2.425 1.00 0.00 H new ATOM 195 N PRO A 13 65.746 -3.329 -5.988 1.00 0.00 N ATOM 196 CA PRO A 13 66.513 -2.925 -7.171 1.00 0.00 C ATOM 197 C PRO A 13 67.786 -2.154 -6.819 1.00 0.00 C ATOM 198 O PRO A 13 68.037 -1.836 -5.654 1.00 0.00 O ATOM 199 CB PRO A 13 65.551 -2.010 -7.944 1.00 0.00 C ATOM 200 CG PRO A 13 64.223 -2.141 -7.275 1.00 0.00 C ATOM 201 CD PRO A 13 64.504 -2.554 -5.863 1.00 0.00 C ATOM 0 HA PRO A 13 66.848 -3.796 -7.735 1.00 0.00 H new ATOM 0 HB2 PRO A 13 65.897 -0.976 -7.924 1.00 0.00 H new ATOM 0 HB3 PRO A 13 65.490 -2.306 -8.991 1.00 0.00 H new ATOM 0 HG2 PRO A 13 63.678 -1.197 -7.303 1.00 0.00 H new ATOM 0 HG3 PRO A 13 63.604 -2.882 -7.781 1.00 0.00 H new ATOM 0 HD2 PRO A 13 64.630 -1.692 -5.208 1.00 0.00 H new ATOM 0 HD3 PRO A 13 63.694 -3.154 -5.449 1.00 0.00 H new ATOM 209 N VAL A 14 68.585 -1.862 -7.837 1.00 0.00 N ATOM 210 CA VAL A 14 69.796 -1.068 -7.666 1.00 0.00 C ATOM 211 C VAL A 14 69.461 0.414 -7.833 1.00 0.00 C ATOM 212 O VAL A 14 68.611 0.769 -8.651 1.00 0.00 O ATOM 213 CB VAL A 14 70.885 -1.467 -8.691 1.00 0.00 C ATOM 214 CG1 VAL A 14 72.175 -0.696 -8.449 1.00 0.00 C ATOM 215 CG2 VAL A 14 71.147 -2.962 -8.641 1.00 0.00 C ATOM 0 H VAL A 14 68.415 -2.165 -8.796 1.00 0.00 H new ATOM 0 HA VAL A 14 70.186 -1.256 -6.666 1.00 0.00 H new ATOM 0 HB VAL A 14 70.517 -1.211 -9.685 1.00 0.00 H new ATOM 0 HG11 VAL A 14 72.922 -0.997 -9.184 1.00 0.00 H new ATOM 0 HG12 VAL A 14 71.983 0.373 -8.543 1.00 0.00 H new ATOM 0 HG13 VAL A 14 72.545 -0.911 -7.447 1.00 0.00 H new ATOM 0 HG21 VAL A 14 71.916 -3.221 -9.369 1.00 0.00 H new ATOM 0 HG22 VAL A 14 71.485 -3.239 -7.642 1.00 0.00 H new ATOM 0 HG23 VAL A 14 70.229 -3.500 -8.875 1.00 0.00 H new ATOM 225 N GLY A 15 70.107 1.267 -7.050 1.00 0.00 N ATOM 226 CA GLY A 15 69.847 2.692 -7.138 1.00 0.00 C ATOM 227 C GLY A 15 68.698 3.116 -6.250 1.00 0.00 C ATOM 228 O GLY A 15 68.217 4.246 -6.339 1.00 0.00 O ATOM 0 H GLY A 15 70.805 1.000 -6.356 1.00 0.00 H new ATOM 0 HA2 GLY A 15 70.745 3.242 -6.856 1.00 0.00 H new ATOM 0 HA3 GLY A 15 69.623 2.956 -8.171 1.00 0.00 H new ATOM 232 N LEU A 16 68.263 2.207 -5.390 1.00 0.00 N ATOM 233 CA LEU A 16 67.162 2.475 -4.480 1.00 0.00 C ATOM 234 C LEU A 16 67.679 3.056 -3.169 1.00 0.00 C ATOM 235 O LEU A 16 68.535 2.459 -2.510 1.00 0.00 O ATOM 236 CB LEU A 16 66.376 1.187 -4.207 1.00 0.00 C ATOM 237 CG LEU A 16 65.184 1.330 -3.256 1.00 0.00 C ATOM 238 CD1 LEU A 16 64.122 2.241 -3.854 1.00 0.00 C ATOM 239 CD2 LEU A 16 64.597 -0.035 -2.936 1.00 0.00 C ATOM 0 H LEU A 16 68.660 1.271 -5.304 1.00 0.00 H new ATOM 0 HA LEU A 16 66.500 3.204 -4.947 1.00 0.00 H new ATOM 0 HB2 LEU A 16 66.015 0.794 -5.157 1.00 0.00 H new ATOM 0 HB3 LEU A 16 67.060 0.445 -3.795 1.00 0.00 H new ATOM 0 HG LEU A 16 65.537 1.783 -2.329 1.00 0.00 H new ATOM 0 HD11 LEU A 16 63.285 2.328 -3.161 1.00 0.00 H new ATOM 0 HD12 LEU A 16 64.548 3.228 -4.033 1.00 0.00 H new ATOM 0 HD13 LEU A 16 63.771 1.821 -4.796 1.00 0.00 H new ATOM 0 HD21 LEU A 16 63.751 0.082 -2.259 1.00 0.00 H new ATOM 0 HD22 LEU A 16 64.262 -0.512 -3.857 1.00 0.00 H new ATOM 0 HD23 LEU A 16 65.357 -0.656 -2.462 1.00 0.00 H new ATOM 251 N ALA A 17 67.174 4.225 -2.812 1.00 0.00 N ATOM 252 CA ALA A 17 67.515 4.851 -1.545 1.00 0.00 C ATOM 253 C ALA A 17 66.662 4.261 -0.427 1.00 0.00 C ATOM 254 O ALA A 17 65.437 4.173 -0.549 1.00 0.00 O ATOM 255 CB ALA A 17 67.329 6.358 -1.632 1.00 0.00 C ATOM 0 H ALA A 17 66.523 4.762 -3.385 1.00 0.00 H new ATOM 0 HA ALA A 17 68.563 4.653 -1.321 1.00 0.00 H new ATOM 0 HB1 ALA A 17 67.588 6.812 -0.676 1.00 0.00 H new ATOM 0 HB2 ALA A 17 67.976 6.760 -2.412 1.00 0.00 H new ATOM 0 HB3 ALA A 17 66.290 6.583 -1.871 1.00 0.00 H new ATOM 261 N VAL A 18 67.308 3.852 0.656 1.00 0.00 N ATOM 262 CA VAL A 18 66.627 3.145 1.732 1.00 0.00 C ATOM 263 C VAL A 18 67.024 3.667 3.110 1.00 0.00 C ATOM 264 O VAL A 18 68.110 4.221 3.296 1.00 0.00 O ATOM 265 CB VAL A 18 66.918 1.625 1.681 1.00 0.00 C ATOM 266 CG1 VAL A 18 66.295 0.989 0.447 1.00 0.00 C ATOM 267 CG2 VAL A 18 68.418 1.360 1.715 1.00 0.00 C ATOM 0 H VAL A 18 68.305 3.998 0.813 1.00 0.00 H new ATOM 0 HA VAL A 18 65.563 3.324 1.579 1.00 0.00 H new ATOM 0 HB VAL A 18 66.466 1.170 2.563 1.00 0.00 H new ATOM 0 HG11 VAL A 18 66.515 -0.078 0.437 1.00 0.00 H new ATOM 0 HG12 VAL A 18 65.215 1.136 0.468 1.00 0.00 H new ATOM 0 HG13 VAL A 18 66.708 1.453 -0.449 1.00 0.00 H new ATOM 0 HG21 VAL A 18 68.599 0.286 1.678 1.00 0.00 H new ATOM 0 HG22 VAL A 18 68.891 1.837 0.857 1.00 0.00 H new ATOM 0 HG23 VAL A 18 68.839 1.767 2.634 1.00 0.00 H new ATOM 277 N GLU A 19 66.112 3.497 4.060 1.00 0.00 N ATOM 278 CA GLU A 19 66.382 3.727 5.471 1.00 0.00 C ATOM 279 C GLU A 19 66.734 2.397 6.121 1.00 0.00 C ATOM 280 O GLU A 19 65.941 1.451 6.090 1.00 0.00 O ATOM 281 CB GLU A 19 65.151 4.331 6.160 1.00 0.00 C ATOM 282 CG GLU A 19 65.284 5.802 6.525 1.00 0.00 C ATOM 283 CD GLU A 19 66.069 6.031 7.803 1.00 0.00 C ATOM 284 OE1 GLU A 19 65.844 5.293 8.782 1.00 0.00 O ATOM 285 OE2 GLU A 19 66.879 6.982 7.851 1.00 0.00 O ATOM 0 H GLU A 19 65.157 3.193 3.869 1.00 0.00 H new ATOM 0 HA GLU A 19 67.211 4.427 5.574 1.00 0.00 H new ATOM 0 HB2 GLU A 19 64.289 4.210 5.504 1.00 0.00 H new ATOM 0 HB3 GLU A 19 64.944 3.763 7.067 1.00 0.00 H new ATOM 0 HG2 GLU A 19 65.773 6.330 5.706 1.00 0.00 H new ATOM 0 HG3 GLU A 19 64.289 6.234 6.635 1.00 0.00 H new ATOM 292 N ILE A 20 67.925 2.311 6.682 1.00 0.00 N ATOM 293 CA ILE A 20 68.377 1.074 7.296 1.00 0.00 C ATOM 294 C ILE A 20 67.810 0.943 8.707 1.00 0.00 C ATOM 295 O ILE A 20 67.926 1.861 9.519 1.00 0.00 O ATOM 296 CB ILE A 20 69.923 0.976 7.348 1.00 0.00 C ATOM 297 CG1 ILE A 20 70.527 0.863 5.940 1.00 0.00 C ATOM 298 CG2 ILE A 20 70.351 -0.214 8.193 1.00 0.00 C ATOM 299 CD1 ILE A 20 70.554 2.160 5.162 1.00 0.00 C ATOM 0 H ILE A 20 68.596 3.078 6.726 1.00 0.00 H new ATOM 0 HA ILE A 20 68.011 0.258 6.673 1.00 0.00 H new ATOM 0 HB ILE A 20 70.296 1.893 7.804 1.00 0.00 H new ATOM 0 HG12 ILE A 20 71.545 0.484 6.025 1.00 0.00 H new ATOM 0 HG13 ILE A 20 69.959 0.126 5.373 1.00 0.00 H new ATOM 0 HG21 ILE A 20 71.439 -0.269 8.219 1.00 0.00 H new ATOM 0 HG22 ILE A 20 69.969 -0.096 9.207 1.00 0.00 H new ATOM 0 HG23 ILE A 20 69.952 -1.131 7.759 1.00 0.00 H new ATOM 0 HD11 ILE A 20 70.996 1.987 4.181 1.00 0.00 H new ATOM 0 HD12 ILE A 20 69.537 2.533 5.041 1.00 0.00 H new ATOM 0 HD13 ILE A 20 71.148 2.896 5.703 1.00 0.00 H new ATOM 499 N ARG A 34 70.333 4.959 9.167 1.00 0.00 N ATOM 500 CA ARG A 34 71.043 5.720 8.161 1.00 0.00 C ATOM 501 C ARG A 34 70.245 5.750 6.873 1.00 0.00 C ATOM 502 O ARG A 34 69.469 4.835 6.593 1.00 0.00 O ATOM 503 CB ARG A 34 72.407 5.089 7.886 1.00 0.00 C ATOM 504 CG ARG A 34 73.291 4.935 9.112 1.00 0.00 C ATOM 505 CD ARG A 34 74.554 4.172 8.759 1.00 0.00 C ATOM 506 NE ARG A 34 75.489 4.058 9.877 1.00 0.00 N ATOM 507 CZ ARG A 34 76.739 3.604 9.742 1.00 0.00 C ATOM 508 NH1 ARG A 34 77.187 3.227 8.546 1.00 0.00 N ATOM 509 NH2 ARG A 34 77.542 3.524 10.800 1.00 0.00 N ATOM 0 HA ARG A 34 71.180 6.736 8.531 1.00 0.00 H new ATOM 0 HB2 ARG A 34 72.255 4.107 7.438 1.00 0.00 H new ATOM 0 HB3 ARG A 34 72.932 5.697 7.150 1.00 0.00 H new ATOM 0 HG2 ARG A 34 73.550 5.917 9.507 1.00 0.00 H new ATOM 0 HG3 ARG A 34 72.748 4.409 9.897 1.00 0.00 H new ATOM 0 HD2 ARG A 34 74.284 3.173 8.417 1.00 0.00 H new ATOM 0 HD3 ARG A 34 75.051 4.670 7.927 1.00 0.00 H new ATOM 0 HE ARG A 34 75.172 4.338 10.805 1.00 0.00 H new ATOM 0 HH11 ARG A 34 76.576 3.284 7.731 1.00 0.00 H new ATOM 0 HH12 ARG A 34 78.141 2.881 8.445 1.00 0.00 H new ATOM 0 HH21 ARG A 34 77.205 3.810 11.719 1.00 0.00 H new ATOM 0 HH22 ARG A 34 78.495 3.177 10.692 1.00 0.00 H new ATOM 523 N LYS A 35 70.430 6.805 6.104 1.00 0.00 N ATOM 524 CA LYS A 35 69.854 6.891 4.779 1.00 0.00 C ATOM 525 C LYS A 35 70.933 6.604 3.752 1.00 0.00 C ATOM 526 O LYS A 35 71.955 7.288 3.699 1.00 0.00 O ATOM 527 CB LYS A 35 69.244 8.274 4.566 1.00 0.00 C ATOM 528 CG LYS A 35 68.113 8.565 5.530 1.00 0.00 C ATOM 529 CD LYS A 35 67.895 10.051 5.729 1.00 0.00 C ATOM 530 CE LYS A 35 66.963 10.299 6.902 1.00 0.00 C ATOM 531 NZ LYS A 35 67.429 9.601 8.132 1.00 0.00 N ATOM 0 H LYS A 35 70.979 7.620 6.378 1.00 0.00 H new ATOM 0 HA LYS A 35 69.059 6.154 4.668 1.00 0.00 H new ATOM 0 HB2 LYS A 35 70.020 9.031 4.682 1.00 0.00 H new ATOM 0 HB3 LYS A 35 68.874 8.351 3.544 1.00 0.00 H new ATOM 0 HG2 LYS A 35 67.195 8.112 5.156 1.00 0.00 H new ATOM 0 HG3 LYS A 35 68.329 8.100 6.492 1.00 0.00 H new ATOM 0 HD2 LYS A 35 68.851 10.544 5.906 1.00 0.00 H new ATOM 0 HD3 LYS A 35 67.474 10.487 4.823 1.00 0.00 H new ATOM 0 HE2 LYS A 35 66.897 11.370 7.094 1.00 0.00 H new ATOM 0 HE3 LYS A 35 65.959 9.958 6.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 67.239 10.197 8.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 66.924 8.698 8.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 68.451 9.420 8.063 1.00 0.00 H new ATOM 545 N GLY A 36 70.724 5.574 2.962 1.00 0.00 N ATOM 546 CA GLY A 36 71.715 5.188 1.990 1.00 0.00 C ATOM 547 C GLY A 36 71.092 4.726 0.702 1.00 0.00 C ATOM 548 O GLY A 36 69.878 4.814 0.526 1.00 0.00 O ATOM 0 H GLY A 36 69.884 4.995 2.975 1.00 0.00 H new ATOM 0 HA2 GLY A 36 72.375 6.032 1.791 1.00 0.00 H new ATOM 0 HA3 GLY A 36 72.333 4.390 2.400 1.00 0.00 H new ATOM 552 N LYS A 37 71.914 4.231 -0.201 1.00 0.00 N ATOM 553 CA LYS A 37 71.428 3.744 -1.477 1.00 0.00 C ATOM 554 C LYS A 37 72.069 2.407 -1.814 1.00 0.00 C ATOM 555 O LYS A 37 73.276 2.228 -1.639 1.00 0.00 O ATOM 556 CB LYS A 37 71.719 4.761 -2.583 1.00 0.00 C ATOM 557 CG LYS A 37 71.146 4.373 -3.936 1.00 0.00 C ATOM 558 CD LYS A 37 71.521 5.377 -5.011 1.00 0.00 C ATOM 559 CE LYS A 37 70.950 6.756 -4.720 1.00 0.00 C ATOM 560 NZ LYS A 37 71.459 7.774 -5.676 1.00 0.00 N ATOM 0 H LYS A 37 72.923 4.155 -0.075 1.00 0.00 H new ATOM 0 HA LYS A 37 70.349 3.606 -1.404 1.00 0.00 H new ATOM 0 HB2 LYS A 37 71.312 5.729 -2.290 1.00 0.00 H new ATOM 0 HB3 LYS A 37 72.798 4.884 -2.677 1.00 0.00 H new ATOM 0 HG2 LYS A 37 71.511 3.385 -4.217 1.00 0.00 H new ATOM 0 HG3 LYS A 37 70.061 4.303 -3.865 1.00 0.00 H new ATOM 0 HD2 LYS A 37 72.607 5.441 -5.085 1.00 0.00 H new ATOM 0 HD3 LYS A 37 71.155 5.029 -5.977 1.00 0.00 H new ATOM 0 HE2 LYS A 37 69.862 6.718 -4.774 1.00 0.00 H new ATOM 0 HE3 LYS A 37 71.209 7.050 -3.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 71.048 8.702 -5.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 72.495 7.828 -5.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 71.190 7.506 -6.644 1.00 0.00 H new ATOM 574 N ILE A 38 71.253 1.469 -2.275 1.00 0.00 N ATOM 575 CA ILE A 38 71.745 0.169 -2.704 1.00 0.00 C ATOM 576 C ILE A 38 72.480 0.309 -4.032 1.00 0.00 C ATOM 577 O ILE A 38 71.866 0.593 -5.060 1.00 0.00 O ATOM 578 CB ILE A 38 70.592 -0.845 -2.863 1.00 0.00 C ATOM 579 CG1 ILE A 38 69.816 -0.973 -1.550 1.00 0.00 C ATOM 580 CG2 ILE A 38 71.131 -2.199 -3.304 1.00 0.00 C ATOM 581 CD1 ILE A 38 68.590 -1.856 -1.647 1.00 0.00 C ATOM 0 H ILE A 38 70.243 1.586 -2.361 1.00 0.00 H new ATOM 0 HA ILE A 38 72.425 -0.202 -1.937 1.00 0.00 H new ATOM 0 HB ILE A 38 69.911 -0.483 -3.633 1.00 0.00 H new ATOM 0 HG12 ILE A 38 70.480 -1.373 -0.784 1.00 0.00 H new ATOM 0 HG13 ILE A 38 69.511 0.020 -1.221 1.00 0.00 H new ATOM 0 HG21 ILE A 38 70.305 -2.902 -3.411 1.00 0.00 H new ATOM 0 HG22 ILE A 38 71.644 -2.093 -4.260 1.00 0.00 H new ATOM 0 HG23 ILE A 38 71.831 -2.573 -2.557 1.00 0.00 H new ATOM 0 HD11 ILE A 38 68.094 -1.897 -0.677 1.00 0.00 H new ATOM 0 HD12 ILE A 38 67.904 -1.446 -2.389 1.00 0.00 H new ATOM 0 HD13 ILE A 38 68.888 -2.861 -1.945 1.00 0.00 H new ATOM 593 N ILE A 39 73.789 0.118 -4.006 1.00 0.00 N ATOM 594 CA ILE A 39 74.605 0.313 -5.199 1.00 0.00 C ATOM 595 C ILE A 39 75.059 -1.017 -5.784 1.00 0.00 C ATOM 596 O ILE A 39 75.522 -1.082 -6.923 1.00 0.00 O ATOM 597 CB ILE A 39 75.848 1.180 -4.899 1.00 0.00 C ATOM 598 CG1 ILE A 39 76.663 0.576 -3.749 1.00 0.00 C ATOM 599 CG2 ILE A 39 75.425 2.602 -4.565 1.00 0.00 C ATOM 600 CD1 ILE A 39 78.041 1.182 -3.594 1.00 0.00 C ATOM 0 H ILE A 39 74.310 -0.170 -3.178 1.00 0.00 H new ATOM 0 HA ILE A 39 73.977 0.829 -5.925 1.00 0.00 H new ATOM 0 HB ILE A 39 76.479 1.203 -5.787 1.00 0.00 H new ATOM 0 HG12 ILE A 39 76.112 0.706 -2.818 1.00 0.00 H new ATOM 0 HG13 ILE A 39 76.764 -0.497 -3.912 1.00 0.00 H new ATOM 0 HG21 ILE A 39 76.309 3.205 -4.355 1.00 0.00 H new ATOM 0 HG22 ILE A 39 74.887 3.030 -5.411 1.00 0.00 H new ATOM 0 HG23 ILE A 39 74.776 2.592 -3.689 1.00 0.00 H new ATOM 0 HD11 ILE A 39 78.557 0.704 -2.761 1.00 0.00 H new ATOM 0 HD12 ILE A 39 78.611 1.028 -4.510 1.00 0.00 H new ATOM 0 HD13 ILE A 39 77.949 2.250 -3.399 1.00 0.00 H new ATOM 612 N GLU A 40 74.907 -2.075 -5.003 1.00 0.00 N ATOM 613 CA GLU A 40 75.398 -3.387 -5.392 1.00 0.00 C ATOM 614 C GLU A 40 74.526 -4.491 -4.819 1.00 0.00 C ATOM 615 O GLU A 40 74.043 -4.393 -3.688 1.00 0.00 O ATOM 616 CB GLU A 40 76.842 -3.575 -4.915 1.00 0.00 C ATOM 617 CG GLU A 40 77.885 -3.393 -6.005 1.00 0.00 C ATOM 618 CD GLU A 40 77.904 -4.546 -6.989 1.00 0.00 C ATOM 619 OE1 GLU A 40 77.082 -4.551 -7.925 1.00 0.00 O ATOM 620 OE2 GLU A 40 78.749 -5.453 -6.830 1.00 0.00 O ATOM 0 H GLU A 40 74.446 -2.050 -4.093 1.00 0.00 H new ATOM 0 HA GLU A 40 75.363 -3.447 -6.480 1.00 0.00 H new ATOM 0 HB2 GLU A 40 77.043 -2.865 -4.113 1.00 0.00 H new ATOM 0 HB3 GLU A 40 76.946 -4.574 -4.491 1.00 0.00 H new ATOM 0 HG2 GLU A 40 77.687 -2.465 -6.541 1.00 0.00 H new ATOM 0 HG3 GLU A 40 78.870 -3.293 -5.548 1.00 0.00 H new ATOM 627 N HIS A 41 74.313 -5.526 -5.614 1.00 0.00 N ATOM 628 CA HIS A 41 73.665 -6.735 -5.139 1.00 0.00 C ATOM 629 C HIS A 41 74.727 -7.739 -4.731 1.00 0.00 C ATOM 630 O HIS A 41 75.650 -8.016 -5.495 1.00 0.00 O ATOM 631 CB HIS A 41 72.768 -7.355 -6.215 1.00 0.00 C ATOM 632 CG HIS A 41 71.489 -6.618 -6.462 1.00 0.00 C ATOM 633 ND1 HIS A 41 70.680 -6.865 -7.548 1.00 0.00 N ATOM 634 CD2 HIS A 41 70.849 -5.677 -5.729 1.00 0.00 C ATOM 635 CE1 HIS A 41 69.602 -6.111 -7.471 1.00 0.00 C ATOM 636 NE2 HIS A 41 69.674 -5.379 -6.376 1.00 0.00 N ATOM 0 H HIS A 41 74.582 -5.552 -6.598 1.00 0.00 H new ATOM 0 HA HIS A 41 73.037 -6.474 -4.287 1.00 0.00 H new ATOM 0 HB2 HIS A 41 73.327 -7.408 -7.149 1.00 0.00 H new ATOM 0 HB3 HIS A 41 72.532 -8.379 -5.926 1.00 0.00 H new ATOM 0 HD2 HIS A 41 71.198 -5.240 -4.805 1.00 0.00 H new ATOM 0 HE1 HIS A 41 68.793 -6.095 -8.186 1.00 0.00 H new ATOM 0 HE2 HIS A 41 68.975 -4.705 -6.062 1.00 0.00 H new ATOM 645 N LEU A 42 74.610 -8.273 -3.533 1.00 0.00 N ATOM 646 CA LEU A 42 75.561 -9.260 -3.059 1.00 0.00 C ATOM 647 C LEU A 42 75.035 -10.659 -3.333 1.00 0.00 C ATOM 648 O LEU A 42 73.943 -10.828 -3.879 1.00 0.00 O ATOM 649 CB LEU A 42 75.826 -9.086 -1.561 1.00 0.00 C ATOM 650 CG LEU A 42 76.425 -7.740 -1.152 1.00 0.00 C ATOM 651 CD1 LEU A 42 76.619 -7.681 0.354 1.00 0.00 C ATOM 652 CD2 LEU A 42 77.745 -7.501 -1.865 1.00 0.00 C ATOM 0 H LEU A 42 73.869 -8.042 -2.871 1.00 0.00 H new ATOM 0 HA LEU A 42 76.500 -9.117 -3.593 1.00 0.00 H new ATOM 0 HB2 LEU A 42 74.887 -9.224 -1.025 1.00 0.00 H new ATOM 0 HB3 LEU A 42 76.499 -9.878 -1.234 1.00 0.00 H new ATOM 0 HG LEU A 42 75.730 -6.953 -1.444 1.00 0.00 H new ATOM 0 HD11 LEU A 42 77.046 -6.716 0.628 1.00 0.00 H new ATOM 0 HD12 LEU A 42 75.656 -7.806 0.850 1.00 0.00 H new ATOM 0 HD13 LEU A 42 77.294 -8.478 0.665 1.00 0.00 H new ATOM 0 HD21 LEU A 42 78.154 -6.538 -1.560 1.00 0.00 H new ATOM 0 HD22 LEU A 42 78.448 -8.293 -1.605 1.00 0.00 H new ATOM 0 HD23 LEU A 42 77.582 -7.501 -2.943 1.00 0.00 H new ATOM 664 N HIS A 43 75.822 -11.652 -2.965 1.00 0.00 N ATOM 665 CA HIS A 43 75.428 -13.046 -3.116 1.00 0.00 C ATOM 666 C HIS A 43 75.865 -13.833 -1.889 1.00 0.00 C ATOM 667 O HIS A 43 76.192 -15.015 -1.969 1.00 0.00 O ATOM 668 CB HIS A 43 76.010 -13.648 -4.408 1.00 0.00 C ATOM 669 CG HIS A 43 77.487 -13.445 -4.596 1.00 0.00 C ATOM 670 ND1 HIS A 43 78.013 -12.416 -5.351 1.00 0.00 N ATOM 671 CD2 HIS A 43 78.548 -14.157 -4.148 1.00 0.00 C ATOM 672 CE1 HIS A 43 79.329 -12.506 -5.358 1.00 0.00 C ATOM 673 NE2 HIS A 43 79.678 -13.553 -4.637 1.00 0.00 N ATOM 0 H HIS A 43 76.747 -11.520 -2.555 1.00 0.00 H new ATOM 0 HA HIS A 43 74.343 -13.103 -3.198 1.00 0.00 H new ATOM 0 HB2 HIS A 43 75.802 -14.718 -4.418 1.00 0.00 H new ATOM 0 HB3 HIS A 43 75.488 -13.214 -5.260 1.00 0.00 H new ATOM 0 HD2 HIS A 43 78.511 -15.037 -3.522 1.00 0.00 H new ATOM 0 HE1 HIS A 43 80.005 -11.836 -5.868 1.00 0.00 H new ATOM 0 HE2 HIS A 43 80.635 -13.864 -4.470 1.00 0.00 H new ATOM 682 N SER A 44 75.844 -13.154 -0.754 1.00 0.00 N ATOM 683 CA SER A 44 76.227 -13.749 0.513 1.00 0.00 C ATOM 684 C SER A 44 74.985 -14.217 1.265 1.00 0.00 C ATOM 685 O SER A 44 73.865 -13.828 0.935 1.00 0.00 O ATOM 686 CB SER A 44 77.007 -12.725 1.354 1.00 0.00 C ATOM 687 OG SER A 44 77.304 -13.224 2.653 1.00 0.00 O ATOM 0 H SER A 44 75.561 -12.176 -0.686 1.00 0.00 H new ATOM 0 HA SER A 44 76.867 -14.611 0.326 1.00 0.00 H new ATOM 0 HB2 SER A 44 77.935 -12.466 0.843 1.00 0.00 H new ATOM 0 HB3 SER A 44 76.425 -11.808 1.441 1.00 0.00 H new ATOM 0 HG SER A 44 77.190 -12.508 3.312 1.00 0.00 H new ATOM 693 N ALA A 45 75.189 -15.054 2.267 1.00 0.00 N ATOM 694 CA ALA A 45 74.099 -15.506 3.113 1.00 0.00 C ATOM 695 C ALA A 45 73.933 -14.562 4.296 1.00 0.00 C ATOM 696 O ALA A 45 72.914 -14.580 4.982 1.00 0.00 O ATOM 697 CB ALA A 45 74.356 -16.926 3.593 1.00 0.00 C ATOM 0 H ALA A 45 76.102 -15.435 2.515 1.00 0.00 H new ATOM 0 HA ALA A 45 73.176 -15.503 2.533 1.00 0.00 H new ATOM 0 HB1 ALA A 45 73.530 -17.251 4.226 1.00 0.00 H new ATOM 0 HB2 ALA A 45 74.438 -17.591 2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 45 75.284 -16.955 4.164 1.00 0.00 H new ATOM 703 N THR A 46 74.941 -13.727 4.519 1.00 0.00 N ATOM 704 CA THR A 46 74.926 -12.801 5.639 1.00 0.00 C ATOM 705 C THR A 46 74.400 -11.432 5.220 1.00 0.00 C ATOM 706 O THR A 46 73.676 -10.780 5.969 1.00 0.00 O ATOM 707 CB THR A 46 76.330 -12.647 6.262 1.00 0.00 C ATOM 708 OG1 THR A 46 77.290 -12.251 5.267 1.00 0.00 O ATOM 709 CG2 THR A 46 76.775 -13.947 6.910 1.00 0.00 C ATOM 0 H THR A 46 75.778 -13.674 3.938 1.00 0.00 H new ATOM 0 HA THR A 46 74.255 -13.221 6.388 1.00 0.00 H new ATOM 0 HB THR A 46 76.272 -11.871 7.025 1.00 0.00 H new ATOM 0 HG1 THR A 46 77.335 -11.273 5.227 1.00 0.00 H new ATOM 0 HG21 THR A 46 77.767 -13.817 7.343 1.00 0.00 H new ATOM 0 HG22 THR A 46 76.070 -14.223 7.694 1.00 0.00 H new ATOM 0 HG23 THR A 46 76.808 -14.736 6.158 1.00 0.00 H new ATOM 717 N TYR A 47 74.761 -11.006 4.015 1.00 0.00 N ATOM 718 CA TYR A 47 74.334 -9.707 3.505 1.00 0.00 C ATOM 719 C TYR A 47 73.840 -9.846 2.072 1.00 0.00 C ATOM 720 O TYR A 47 74.427 -10.590 1.281 1.00 0.00 O ATOM 721 CB TYR A 47 75.483 -8.696 3.553 1.00 0.00 C ATOM 722 CG TYR A 47 76.086 -8.499 4.928 1.00 0.00 C ATOM 723 CD1 TYR A 47 75.353 -7.914 5.954 1.00 0.00 C ATOM 724 CD2 TYR A 47 77.390 -8.894 5.196 1.00 0.00 C ATOM 725 CE1 TYR A 47 75.904 -7.732 7.208 1.00 0.00 C ATOM 726 CE2 TYR A 47 77.946 -8.714 6.447 1.00 0.00 C ATOM 727 CZ TYR A 47 77.201 -8.131 7.447 1.00 0.00 C ATOM 728 OH TYR A 47 77.753 -7.947 8.692 1.00 0.00 O ATOM 0 H TYR A 47 75.347 -11.540 3.373 1.00 0.00 H new ATOM 0 HA TYR A 47 73.524 -9.345 4.137 1.00 0.00 H new ATOM 0 HB2 TYR A 47 76.267 -9.022 2.869 1.00 0.00 H new ATOM 0 HB3 TYR A 47 75.121 -7.735 3.187 1.00 0.00 H new ATOM 0 HD1 TYR A 47 74.337 -7.597 5.768 1.00 0.00 H new ATOM 0 HD2 TYR A 47 77.979 -9.349 4.413 1.00 0.00 H new ATOM 0 HE1 TYR A 47 75.321 -7.279 7.997 1.00 0.00 H new ATOM 0 HE2 TYR A 47 78.961 -9.029 6.640 1.00 0.00 H new ATOM 0 HH TYR A 47 78.674 -8.283 8.695 1.00 0.00 H new ATOM 738 N ASP A 48 72.775 -9.130 1.735 1.00 0.00 N ATOM 739 CA ASP A 48 72.171 -9.254 0.415 1.00 0.00 C ATOM 740 C ASP A 48 72.524 -8.061 -0.467 1.00 0.00 C ATOM 741 O ASP A 48 72.582 -8.179 -1.692 1.00 0.00 O ATOM 742 CB ASP A 48 70.644 -9.365 0.515 1.00 0.00 C ATOM 743 CG ASP A 48 70.177 -10.363 1.556 1.00 0.00 C ATOM 744 OD1 ASP A 48 70.778 -11.449 1.674 1.00 0.00 O ATOM 745 OD2 ASP A 48 69.196 -10.061 2.267 1.00 0.00 O ATOM 0 H ASP A 48 72.314 -8.462 2.353 1.00 0.00 H new ATOM 0 HA ASP A 48 72.570 -10.163 -0.034 1.00 0.00 H new ATOM 0 HB2 ASP A 48 70.231 -8.385 0.752 1.00 0.00 H new ATOM 0 HB3 ASP A 48 70.244 -9.652 -0.457 1.00 0.00 H new ATOM 750 N TYR A 49 72.754 -6.904 0.145 1.00 0.00 N ATOM 751 CA TYR A 49 72.995 -5.682 -0.618 1.00 0.00 C ATOM 752 C TYR A 49 74.158 -4.885 -0.039 1.00 0.00 C ATOM 753 O TYR A 49 74.559 -5.088 1.109 1.00 0.00 O ATOM 754 CB TYR A 49 71.752 -4.785 -0.618 1.00 0.00 C ATOM 755 CG TYR A 49 70.482 -5.478 -1.040 1.00 0.00 C ATOM 756 CD1 TYR A 49 70.108 -5.547 -2.375 1.00 0.00 C ATOM 757 CD2 TYR A 49 69.650 -6.058 -0.096 1.00 0.00 C ATOM 758 CE1 TYR A 49 68.939 -6.176 -2.753 1.00 0.00 C ATOM 759 CE2 TYR A 49 68.486 -6.687 -0.468 1.00 0.00 C ATOM 760 CZ TYR A 49 68.134 -6.744 -1.794 1.00 0.00 C ATOM 761 OH TYR A 49 66.967 -7.375 -2.159 1.00 0.00 O ATOM 0 H TYR A 49 72.779 -6.786 1.158 1.00 0.00 H new ATOM 0 HA TYR A 49 73.235 -5.988 -1.636 1.00 0.00 H new ATOM 0 HB2 TYR A 49 71.613 -4.378 0.383 1.00 0.00 H new ATOM 0 HB3 TYR A 49 71.929 -3.940 -1.284 1.00 0.00 H new ATOM 0 HD1 TYR A 49 70.741 -5.102 -3.129 1.00 0.00 H new ATOM 0 HD2 TYR A 49 69.920 -6.015 0.949 1.00 0.00 H new ATOM 0 HE1 TYR A 49 68.659 -6.222 -3.795 1.00 0.00 H new ATOM 0 HE2 TYR A 49 67.850 -7.135 0.281 1.00 0.00 H new ATOM 0 HH TYR A 49 66.931 -8.262 -1.744 1.00 0.00 H new ATOM 771 N ALA A 50 74.682 -3.970 -0.845 1.00 0.00 N ATOM 772 CA ALA A 50 75.695 -3.030 -0.394 1.00 0.00 C ATOM 773 C ALA A 50 75.136 -1.616 -0.469 1.00 0.00 C ATOM 774 O ALA A 50 74.742 -1.149 -1.542 1.00 0.00 O ATOM 775 CB ALA A 50 76.956 -3.158 -1.235 1.00 0.00 C ATOM 0 H ALA A 50 74.417 -3.860 -1.824 1.00 0.00 H new ATOM 0 HA ALA A 50 75.961 -3.254 0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 50 77.702 -2.446 -0.882 1.00 0.00 H new ATOM 0 HB2 ALA A 50 77.350 -4.170 -1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 50 76.720 -2.949 -2.278 1.00 0.00 H new ATOM 781 N VAL A 51 75.086 -0.948 0.671 1.00 0.00 N ATOM 782 CA VAL A 51 74.456 0.358 0.767 1.00 0.00 C ATOM 783 C VAL A 51 75.474 1.435 1.133 1.00 0.00 C ATOM 784 O VAL A 51 76.268 1.264 2.056 1.00 0.00 O ATOM 785 CB VAL A 51 73.323 0.343 1.821 1.00 0.00 C ATOM 786 CG1 VAL A 51 72.676 1.711 1.948 1.00 0.00 C ATOM 787 CG2 VAL A 51 72.278 -0.707 1.470 1.00 0.00 C ATOM 0 H VAL A 51 75.477 -1.291 1.548 1.00 0.00 H new ATOM 0 HA VAL A 51 74.035 0.590 -0.211 1.00 0.00 H new ATOM 0 HB VAL A 51 73.765 0.086 2.784 1.00 0.00 H new ATOM 0 HG11 VAL A 51 71.884 1.671 2.695 1.00 0.00 H new ATOM 0 HG12 VAL A 51 73.426 2.441 2.253 1.00 0.00 H new ATOM 0 HG13 VAL A 51 72.254 2.004 0.987 1.00 0.00 H new ATOM 0 HG21 VAL A 51 71.490 -0.702 2.223 1.00 0.00 H new ATOM 0 HG22 VAL A 51 71.849 -0.481 0.494 1.00 0.00 H new ATOM 0 HG23 VAL A 51 72.746 -1.691 1.441 1.00 0.00 H new ATOM 797 N SER A 52 75.468 2.526 0.382 1.00 0.00 N ATOM 798 CA SER A 52 76.294 3.680 0.710 1.00 0.00 C ATOM 799 C SER A 52 75.484 4.693 1.523 1.00 0.00 C ATOM 800 O SER A 52 74.543 5.300 1.009 1.00 0.00 O ATOM 801 CB SER A 52 76.831 4.327 -0.566 1.00 0.00 C ATOM 802 OG SER A 52 77.531 3.380 -1.353 1.00 0.00 O ATOM 0 H SER A 52 74.901 2.637 -0.458 1.00 0.00 H new ATOM 0 HA SER A 52 77.140 3.347 1.311 1.00 0.00 H new ATOM 0 HB2 SER A 52 76.006 4.746 -1.142 1.00 0.00 H new ATOM 0 HB3 SER A 52 77.493 5.154 -0.309 1.00 0.00 H new ATOM 0 HG SER A 52 78.123 3.848 -1.978 1.00 0.00 H new ATOM 808 N ASP A 53 75.857 4.857 2.788 1.00 0.00 N ATOM 809 CA ASP A 53 75.129 5.725 3.717 1.00 0.00 C ATOM 810 C ASP A 53 75.424 7.203 3.457 1.00 0.00 C ATOM 811 O ASP A 53 76.284 7.540 2.641 1.00 0.00 O ATOM 812 CB ASP A 53 75.503 5.391 5.169 1.00 0.00 C ATOM 813 CG ASP A 53 75.185 3.960 5.559 1.00 0.00 C ATOM 814 OD1 ASP A 53 73.999 3.581 5.513 1.00 0.00 O ATOM 815 OD2 ASP A 53 76.120 3.226 5.962 1.00 0.00 O ATOM 0 H ASP A 53 76.668 4.396 3.200 1.00 0.00 H new ATOM 0 HA ASP A 53 74.066 5.547 3.556 1.00 0.00 H new ATOM 0 HB2 ASP A 53 76.568 5.571 5.312 1.00 0.00 H new ATOM 0 HB3 ASP A 53 74.973 6.069 5.838 1.00 0.00 H new ATOM 820 N GLU A 54 74.700 8.079 4.162 1.00 0.00 N ATOM 821 CA GLU A 54 74.907 9.533 4.079 1.00 0.00 C ATOM 822 C GLU A 54 76.339 9.923 4.388 1.00 0.00 C ATOM 823 O GLU A 54 76.895 10.827 3.765 1.00 0.00 O ATOM 824 CB GLU A 54 73.999 10.256 5.063 1.00 0.00 C ATOM 825 CG GLU A 54 72.540 10.016 4.798 1.00 0.00 C ATOM 826 CD GLU A 54 71.644 10.705 5.806 1.00 0.00 C ATOM 827 OE1 GLU A 54 71.467 11.939 5.703 1.00 0.00 O ATOM 828 OE2 GLU A 54 71.123 10.019 6.710 1.00 0.00 O ATOM 0 H GLU A 54 73.957 7.804 4.804 1.00 0.00 H new ATOM 0 HA GLU A 54 74.673 9.822 3.054 1.00 0.00 H new ATOM 0 HB2 GLU A 54 74.237 9.931 6.076 1.00 0.00 H new ATOM 0 HB3 GLU A 54 74.200 11.326 5.016 1.00 0.00 H new ATOM 0 HG2 GLU A 54 72.293 10.370 3.797 1.00 0.00 H new ATOM 0 HG3 GLU A 54 72.343 8.944 4.815 1.00 0.00 H new ATOM 835 N THR A 55 76.933 9.237 5.349 1.00 0.00 N ATOM 836 CA THR A 55 78.300 9.514 5.744 1.00 0.00 C ATOM 837 C THR A 55 79.264 9.071 4.648 1.00 0.00 C ATOM 838 O THR A 55 80.467 9.328 4.713 1.00 0.00 O ATOM 839 CB THR A 55 78.640 8.798 7.064 1.00 0.00 C ATOM 840 OG1 THR A 55 78.230 7.427 6.993 1.00 0.00 O ATOM 841 CG2 THR A 55 77.957 9.477 8.242 1.00 0.00 C ATOM 0 H THR A 55 76.487 8.482 5.871 1.00 0.00 H new ATOM 0 HA THR A 55 78.402 10.589 5.896 1.00 0.00 H new ATOM 0 HB THR A 55 79.718 8.849 7.214 1.00 0.00 H new ATOM 0 HG1 THR A 55 79.014 6.846 7.085 1.00 0.00 H new ATOM 0 HG21 THR A 55 78.213 8.953 9.163 1.00 0.00 H new ATOM 0 HG22 THR A 55 78.291 10.512 8.309 1.00 0.00 H new ATOM 0 HG23 THR A 55 76.877 9.453 8.099 1.00 0.00 H new ATOM 849 N GLY A 56 78.709 8.433 3.623 1.00 0.00 N ATOM 850 CA GLY A 56 79.517 7.954 2.519 1.00 0.00 C ATOM 851 C GLY A 56 80.126 6.595 2.792 1.00 0.00 C ATOM 852 O GLY A 56 80.963 6.119 2.024 1.00 0.00 O ATOM 0 H GLY A 56 77.711 8.239 3.538 1.00 0.00 H new ATOM 0 HA2 GLY A 56 78.902 7.899 1.620 1.00 0.00 H new ATOM 0 HA3 GLY A 56 80.313 8.671 2.318 1.00 0.00 H new ATOM 856 N ASP A 57 79.714 5.976 3.888 1.00 0.00 N ATOM 857 CA ASP A 57 80.199 4.648 4.248 1.00 0.00 C ATOM 858 C ASP A 57 79.509 3.587 3.410 1.00 0.00 C ATOM 859 O ASP A 57 78.312 3.679 3.147 1.00 0.00 O ATOM 860 CB ASP A 57 79.953 4.359 5.733 1.00 0.00 C ATOM 861 CG ASP A 57 80.870 5.137 6.650 1.00 0.00 C ATOM 862 OD1 ASP A 57 80.586 6.318 6.923 1.00 0.00 O ATOM 863 OD2 ASP A 57 81.883 4.566 7.108 1.00 0.00 O ATOM 0 H ASP A 57 79.043 6.372 4.547 1.00 0.00 H new ATOM 0 HA ASP A 57 81.272 4.622 4.056 1.00 0.00 H new ATOM 0 HB2 ASP A 57 78.918 4.598 5.977 1.00 0.00 H new ATOM 0 HB3 ASP A 57 80.086 3.293 5.916 1.00 0.00 H new ATOM 868 N ILE A 58 80.266 2.595 2.976 1.00 0.00 N ATOM 869 CA ILE A 58 79.698 1.478 2.241 1.00 0.00 C ATOM 870 C ILE A 58 79.498 0.302 3.186 1.00 0.00 C ATOM 871 O ILE A 58 80.451 -0.399 3.540 1.00 0.00 O ATOM 872 CB ILE A 58 80.586 1.055 1.049 1.00 0.00 C ATOM 873 CG1 ILE A 58 80.799 2.242 0.102 1.00 0.00 C ATOM 874 CG2 ILE A 58 79.955 -0.117 0.305 1.00 0.00 C ATOM 875 CD1 ILE A 58 81.716 1.936 -1.065 1.00 0.00 C ATOM 0 H ILE A 58 81.274 2.540 3.119 1.00 0.00 H new ATOM 0 HA ILE A 58 78.739 1.797 1.832 1.00 0.00 H new ATOM 0 HB ILE A 58 81.556 0.736 1.431 1.00 0.00 H new ATOM 0 HG12 ILE A 58 79.832 2.566 -0.283 1.00 0.00 H new ATOM 0 HG13 ILE A 58 81.213 3.077 0.668 1.00 0.00 H new ATOM 0 HG21 ILE A 58 80.593 -0.403 -0.532 1.00 0.00 H new ATOM 0 HG22 ILE A 58 79.846 -0.963 0.984 1.00 0.00 H new ATOM 0 HG23 ILE A 58 78.974 0.176 -0.070 1.00 0.00 H new ATOM 0 HD11 ILE A 58 81.818 2.823 -1.690 1.00 0.00 H new ATOM 0 HD12 ILE A 58 82.696 1.642 -0.690 1.00 0.00 H new ATOM 0 HD13 ILE A 58 81.294 1.123 -1.656 1.00 0.00 H new ATOM 887 N THR A 59 78.266 0.109 3.613 1.00 0.00 N ATOM 888 CA THR A 59 77.947 -0.926 4.574 1.00 0.00 C ATOM 889 C THR A 59 77.061 -1.988 3.926 1.00 0.00 C ATOM 890 O THR A 59 76.217 -1.675 3.087 1.00 0.00 O ATOM 891 CB THR A 59 77.234 -0.325 5.805 1.00 0.00 C ATOM 892 OG1 THR A 59 77.847 0.923 6.166 1.00 0.00 O ATOM 893 CG2 THR A 59 77.307 -1.280 6.987 1.00 0.00 C ATOM 0 H THR A 59 77.464 0.660 3.306 1.00 0.00 H new ATOM 0 HA THR A 59 78.877 -1.389 4.903 1.00 0.00 H new ATOM 0 HB THR A 59 76.188 -0.160 5.547 1.00 0.00 H new ATOM 0 HG1 THR A 59 77.191 1.646 6.082 1.00 0.00 H new ATOM 0 HG21 THR A 59 76.799 -0.838 7.844 1.00 0.00 H new ATOM 0 HG22 THR A 59 76.824 -2.221 6.725 1.00 0.00 H new ATOM 0 HG23 THR A 59 78.351 -1.466 7.240 1.00 0.00 H new ATOM 901 N TYR A 60 77.263 -3.242 4.296 1.00 0.00 N ATOM 902 CA TYR A 60 76.486 -4.331 3.725 1.00 0.00 C ATOM 903 C TYR A 60 75.287 -4.631 4.618 1.00 0.00 C ATOM 904 O TYR A 60 75.414 -4.653 5.844 1.00 0.00 O ATOM 905 CB TYR A 60 77.350 -5.584 3.576 1.00 0.00 C ATOM 906 CG TYR A 60 78.712 -5.330 2.963 1.00 0.00 C ATOM 907 CD1 TYR A 60 78.854 -5.071 1.604 1.00 0.00 C ATOM 908 CD2 TYR A 60 79.856 -5.350 3.750 1.00 0.00 C ATOM 909 CE1 TYR A 60 80.098 -4.842 1.049 1.00 0.00 C ATOM 910 CE2 TYR A 60 81.102 -5.122 3.203 1.00 0.00 C ATOM 911 CZ TYR A 60 81.218 -4.869 1.854 1.00 0.00 C ATOM 912 OH TYR A 60 82.464 -4.642 1.306 1.00 0.00 O ATOM 0 H TYR A 60 77.956 -3.531 4.987 1.00 0.00 H new ATOM 0 HA TYR A 60 76.135 -4.031 2.737 1.00 0.00 H new ATOM 0 HB2 TYR A 60 77.485 -6.038 4.558 1.00 0.00 H new ATOM 0 HB3 TYR A 60 76.816 -6.309 2.961 1.00 0.00 H new ATOM 0 HD1 TYR A 60 77.978 -5.049 0.973 1.00 0.00 H new ATOM 0 HD2 TYR A 60 79.769 -5.547 4.808 1.00 0.00 H new ATOM 0 HE1 TYR A 60 80.193 -4.643 -0.008 1.00 0.00 H new ATOM 0 HE2 TYR A 60 81.982 -5.142 3.829 1.00 0.00 H new ATOM 0 HH TYR A 60 83.145 -4.695 2.009 1.00 0.00 H new ATOM 922 N PHE A 61 74.130 -4.859 4.010 1.00 0.00 N ATOM 923 CA PHE A 61 72.906 -5.118 4.763 1.00 0.00 C ATOM 924 C PHE A 61 72.083 -6.213 4.102 1.00 0.00 C ATOM 925 O PHE A 61 72.393 -6.654 2.993 1.00 0.00 O ATOM 926 CB PHE A 61 72.056 -3.846 4.878 1.00 0.00 C ATOM 927 CG PHE A 61 72.708 -2.739 5.655 1.00 0.00 C ATOM 928 CD1 PHE A 61 72.860 -2.833 7.029 1.00 0.00 C ATOM 929 CD2 PHE A 61 73.168 -1.604 5.010 1.00 0.00 C ATOM 930 CE1 PHE A 61 73.455 -1.814 7.745 1.00 0.00 C ATOM 931 CE2 PHE A 61 73.762 -0.580 5.720 1.00 0.00 C ATOM 932 CZ PHE A 61 73.908 -0.686 7.088 1.00 0.00 C ATOM 0 H PHE A 61 74.012 -4.870 2.997 1.00 0.00 H new ATOM 0 HA PHE A 61 73.199 -5.445 5.761 1.00 0.00 H new ATOM 0 HB2 PHE A 61 71.825 -3.485 3.876 1.00 0.00 H new ATOM 0 HB3 PHE A 61 71.107 -4.098 5.352 1.00 0.00 H new ATOM 0 HD1 PHE A 61 72.509 -3.714 7.546 1.00 0.00 H new ATOM 0 HD2 PHE A 61 73.061 -1.519 3.939 1.00 0.00 H new ATOM 0 HE1 PHE A 61 73.566 -1.898 8.816 1.00 0.00 H new ATOM 0 HE2 PHE A 61 74.112 0.303 5.206 1.00 0.00 H new ATOM 0 HZ PHE A 61 74.376 0.112 7.645 1.00 0.00 H new ATOM 942 N LYS A 62 71.039 -6.655 4.790 1.00 0.00 N ATOM 943 CA LYS A 62 70.124 -7.641 4.240 1.00 0.00 C ATOM 944 C LYS A 62 68.822 -6.991 3.797 1.00 0.00 C ATOM 945 O LYS A 62 68.501 -5.875 4.210 1.00 0.00 O ATOM 946 CB LYS A 62 69.825 -8.743 5.257 1.00 0.00 C ATOM 947 CG LYS A 62 70.648 -9.998 5.046 1.00 0.00 C ATOM 948 CD LYS A 62 70.118 -11.153 5.875 1.00 0.00 C ATOM 949 CE LYS A 62 70.685 -12.481 5.398 1.00 0.00 C ATOM 950 NZ LYS A 62 70.311 -12.767 3.985 1.00 0.00 N ATOM 0 H LYS A 62 70.806 -6.344 5.733 1.00 0.00 H new ATOM 0 HA LYS A 62 70.611 -8.085 3.372 1.00 0.00 H new ATOM 0 HB2 LYS A 62 70.011 -8.361 6.261 1.00 0.00 H new ATOM 0 HB3 LYS A 62 68.767 -8.999 5.204 1.00 0.00 H new ATOM 0 HG2 LYS A 62 70.636 -10.270 3.991 1.00 0.00 H new ATOM 0 HG3 LYS A 62 71.687 -9.803 5.313 1.00 0.00 H new ATOM 0 HD2 LYS A 62 70.376 -11.000 6.923 1.00 0.00 H new ATOM 0 HD3 LYS A 62 69.030 -11.177 5.815 1.00 0.00 H new ATOM 0 HE2 LYS A 62 71.771 -12.467 5.491 1.00 0.00 H new ATOM 0 HE3 LYS A 62 70.321 -13.283 6.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 70.537 -13.757 3.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 69.292 -12.606 3.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 70.843 -12.138 3.351 1.00 0.00 H new ATOM 964 N GLU A 63 68.069 -7.710 2.973 1.00 0.00 N ATOM 965 CA GLU A 63 66.792 -7.225 2.456 1.00 0.00 C ATOM 966 C GLU A 63 65.762 -7.070 3.574 1.00 0.00 C ATOM 967 O GLU A 63 64.736 -6.408 3.410 1.00 0.00 O ATOM 968 CB GLU A 63 66.288 -8.169 1.342 1.00 0.00 C ATOM 969 CG GLU A 63 64.915 -8.800 1.562 1.00 0.00 C ATOM 970 CD GLU A 63 64.949 -10.032 2.448 1.00 0.00 C ATOM 971 OE1 GLU A 63 65.592 -11.030 2.061 1.00 0.00 O ATOM 972 OE2 GLU A 63 64.300 -10.021 3.516 1.00 0.00 O ATOM 0 H GLU A 63 68.324 -8.642 2.645 1.00 0.00 H new ATOM 0 HA GLU A 63 66.940 -6.234 2.027 1.00 0.00 H new ATOM 0 HB2 GLU A 63 66.262 -7.611 0.406 1.00 0.00 H new ATOM 0 HB3 GLU A 63 67.017 -8.970 1.216 1.00 0.00 H new ATOM 0 HG2 GLU A 63 64.251 -8.060 2.008 1.00 0.00 H new ATOM 0 HG3 GLU A 63 64.489 -9.069 0.596 1.00 0.00 H new ATOM 979 N HIS A 64 66.056 -7.660 4.720 1.00 0.00 N ATOM 980 CA HIS A 64 65.122 -7.670 5.830 1.00 0.00 C ATOM 981 C HIS A 64 65.172 -6.364 6.616 1.00 0.00 C ATOM 982 O HIS A 64 64.196 -5.996 7.272 1.00 0.00 O ATOM 983 CB HIS A 64 65.425 -8.852 6.747 1.00 0.00 C ATOM 984 CG HIS A 64 64.241 -9.725 7.006 1.00 0.00 C ATOM 985 ND1 HIS A 64 63.636 -10.469 6.022 1.00 0.00 N ATOM 986 CD2 HIS A 64 63.553 -9.979 8.144 1.00 0.00 C ATOM 987 CE1 HIS A 64 62.630 -11.148 6.540 1.00 0.00 C ATOM 988 NE2 HIS A 64 62.557 -10.872 7.829 1.00 0.00 N ATOM 0 H HIS A 64 66.937 -8.139 4.905 1.00 0.00 H new ATOM 0 HA HIS A 64 64.115 -7.772 5.426 1.00 0.00 H new ATOM 0 HB2 HIS A 64 66.219 -9.452 6.302 1.00 0.00 H new ATOM 0 HB3 HIS A 64 65.804 -8.476 7.697 1.00 0.00 H new ATOM 0 HD1 HIS A 64 63.920 -10.493 5.043 1.00 0.00 H new ATOM 0 HD2 HIS A 64 63.750 -9.558 9.119 1.00 0.00 H new ATOM 0 HE1 HIS A 64 61.976 -11.817 6.000 1.00 0.00 H new ATOM 997 N GLU A 65 66.294 -5.656 6.543 1.00 0.00 N ATOM 998 CA GLU A 65 66.456 -4.426 7.312 1.00 0.00 C ATOM 999 C GLU A 65 66.539 -3.203 6.405 1.00 0.00 C ATOM 1000 O GLU A 65 67.013 -2.144 6.825 1.00 0.00 O ATOM 1001 CB GLU A 65 67.710 -4.478 8.187 1.00 0.00 C ATOM 1002 CG GLU A 65 67.783 -5.672 9.121 1.00 0.00 C ATOM 1003 CD GLU A 65 68.439 -6.871 8.472 1.00 0.00 C ATOM 1004 OE1 GLU A 65 69.596 -6.742 8.023 1.00 0.00 O ATOM 1005 OE2 GLU A 65 67.802 -7.941 8.404 1.00 0.00 O ATOM 0 H GLU A 65 67.097 -5.908 5.966 1.00 0.00 H new ATOM 0 HA GLU A 65 65.574 -4.340 7.947 1.00 0.00 H new ATOM 0 HB2 GLU A 65 68.587 -4.486 7.540 1.00 0.00 H new ATOM 0 HB3 GLU A 65 67.760 -3.566 8.781 1.00 0.00 H new ATOM 0 HG2 GLU A 65 68.340 -5.396 10.016 1.00 0.00 H new ATOM 0 HG3 GLU A 65 66.777 -5.941 9.442 1.00 0.00 H new ATOM 1012 N LEU A 66 66.072 -3.338 5.175 1.00 0.00 N ATOM 1013 CA LEU A 66 66.100 -2.227 4.234 1.00 0.00 C ATOM 1014 C LEU A 66 64.690 -1.784 3.871 1.00 0.00 C ATOM 1015 O LEU A 66 63.902 -2.563 3.331 1.00 0.00 O ATOM 1016 CB LEU A 66 66.874 -2.610 2.970 1.00 0.00 C ATOM 1017 CG LEU A 66 68.360 -2.908 3.187 1.00 0.00 C ATOM 1018 CD1 LEU A 66 69.031 -3.270 1.874 1.00 0.00 C ATOM 1019 CD2 LEU A 66 69.055 -1.717 3.824 1.00 0.00 C ATOM 0 H LEU A 66 65.671 -4.200 4.805 1.00 0.00 H new ATOM 0 HA LEU A 66 66.609 -1.393 4.717 1.00 0.00 H new ATOM 0 HB2 LEU A 66 66.404 -3.488 2.526 1.00 0.00 H new ATOM 0 HB3 LEU A 66 66.783 -1.800 2.247 1.00 0.00 H new ATOM 0 HG LEU A 66 68.442 -3.760 3.862 1.00 0.00 H new ATOM 0 HD11 LEU A 66 70.086 -3.478 2.050 1.00 0.00 H new ATOM 0 HD12 LEU A 66 68.552 -4.154 1.452 1.00 0.00 H new ATOM 0 HD13 LEU A 66 68.937 -2.438 1.176 1.00 0.00 H new ATOM 0 HD21 LEU A 66 70.110 -1.947 3.971 1.00 0.00 H new ATOM 0 HD22 LEU A 66 68.960 -0.849 3.172 1.00 0.00 H new ATOM 0 HD23 LEU A 66 68.594 -1.499 4.787 1.00 0.00 H new ATOM 1031 N THR A 67 64.375 -0.536 4.183 1.00 0.00 N ATOM 1032 CA THR A 67 63.077 0.034 3.865 1.00 0.00 C ATOM 1033 C THR A 67 63.228 1.168 2.856 1.00 0.00 C ATOM 1034 O THR A 67 63.921 2.148 3.123 1.00 0.00 O ATOM 1035 CB THR A 67 62.391 0.568 5.137 1.00 0.00 C ATOM 1036 OG1 THR A 67 62.301 -0.477 6.115 1.00 0.00 O ATOM 1037 CG2 THR A 67 61.000 1.107 4.832 1.00 0.00 C ATOM 0 H THR A 67 65.008 0.106 4.661 1.00 0.00 H new ATOM 0 HA THR A 67 62.460 -0.753 3.433 1.00 0.00 H new ATOM 0 HB THR A 67 62.994 1.387 5.528 1.00 0.00 H new ATOM 0 HG1 THR A 67 61.866 -0.133 6.923 1.00 0.00 H new ATOM 0 HG21 THR A 67 60.543 1.476 5.750 1.00 0.00 H new ATOM 0 HG22 THR A 67 61.075 1.921 4.112 1.00 0.00 H new ATOM 0 HG23 THR A 67 60.384 0.310 4.415 1.00 0.00 H new ATOM 1045 N PRO A 68 62.598 1.040 1.677 1.00 0.00 N ATOM 1046 CA PRO A 68 62.658 2.066 0.629 1.00 0.00 C ATOM 1047 C PRO A 68 62.174 3.425 1.128 1.00 0.00 C ATOM 1048 O PRO A 68 61.166 3.513 1.830 1.00 0.00 O ATOM 1049 CB PRO A 68 61.718 1.531 -0.456 1.00 0.00 C ATOM 1050 CG PRO A 68 61.647 0.064 -0.211 1.00 0.00 C ATOM 1051 CD PRO A 68 61.780 -0.114 1.273 1.00 0.00 C ATOM 0 HA PRO A 68 63.677 2.232 0.280 1.00 0.00 H new ATOM 0 HB2 PRO A 68 60.732 1.991 -0.387 1.00 0.00 H new ATOM 0 HB3 PRO A 68 62.102 1.747 -1.453 1.00 0.00 H new ATOM 0 HG2 PRO A 68 60.703 -0.346 -0.570 1.00 0.00 H new ATOM 0 HG3 PRO A 68 62.444 -0.459 -0.740 1.00 0.00 H new ATOM 0 HD2 PRO A 68 60.809 -0.112 1.768 1.00 0.00 H new ATOM 0 HD3 PRO A 68 62.264 -1.058 1.524 1.00 0.00 H new ATOM 1059 N LEU A 69 62.900 4.478 0.771 1.00 0.00 N ATOM 1060 CA LEU A 69 62.540 5.828 1.183 1.00 0.00 C ATOM 1061 C LEU A 69 61.281 6.308 0.468 1.00 0.00 C ATOM 1062 O LEU A 69 61.332 6.748 -0.681 1.00 0.00 O ATOM 1063 CB LEU A 69 63.693 6.805 0.929 1.00 0.00 C ATOM 1064 CG LEU A 69 64.889 6.658 1.871 1.00 0.00 C ATOM 1065 CD1 LEU A 69 65.981 7.653 1.509 1.00 0.00 C ATOM 1066 CD2 LEU A 69 64.456 6.855 3.314 1.00 0.00 C ATOM 0 H LEU A 69 63.741 4.422 0.197 1.00 0.00 H new ATOM 0 HA LEU A 69 62.337 5.798 2.253 1.00 0.00 H new ATOM 0 HB2 LEU A 69 64.040 6.674 -0.096 1.00 0.00 H new ATOM 0 HB3 LEU A 69 63.310 7.823 1.009 1.00 0.00 H new ATOM 0 HG LEU A 69 65.289 5.650 1.761 1.00 0.00 H new ATOM 0 HD11 LEU A 69 66.823 7.533 2.190 1.00 0.00 H new ATOM 0 HD12 LEU A 69 66.313 7.473 0.487 1.00 0.00 H new ATOM 0 HD13 LEU A 69 65.590 8.667 1.590 1.00 0.00 H new ATOM 0 HD21 LEU A 69 65.319 6.747 3.971 1.00 0.00 H new ATOM 0 HD22 LEU A 69 64.031 7.852 3.434 1.00 0.00 H new ATOM 0 HD23 LEU A 69 63.706 6.108 3.574 1.00 0.00 H new