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 -136:sc= 0.336 USER MOD Set 1.2: A 46 THR OG1 : rot 103:sc= 0.557 USER MOD Single : A 11 SER OG : rot 27:sc= 0.149 USER MOD Single : A 12 TYR OH : rot -140:sc= 0.107 USER MOD Single : A 35 LYS NZ :NH3+ -132:sc= -0.129 (180deg=-0.609) USER MOD Single : A 37 LYS NZ :NH3+ -139:sc= -0.721 (180deg=-2.56!) USER MOD Single : A 41 HIS : no HD1:sc= 0.92 K(o=0.92,f=-4!) USER MOD Single : A 43 HIS : no HD1:sc= -0.401 X(o=-0.4,f=-0.52) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 32:sc= -0.524 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 122:sc= 1.31 USER MOD Single : A 59 THR OG1 : rot 84:sc= 1.25 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 148:sc= 2.19 (180deg=0.474) USER MOD Single : A 64 HIS : no HE2:sc= -0.446 X(o=-0.45,f=-0.36) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 11 65.118 -8.633 -4.093 1.00 0.00 N ATOM 164 CA SER A 11 63.857 -8.000 -4.443 1.00 0.00 C ATOM 165 C SER A 11 63.985 -6.476 -4.460 1.00 0.00 C ATOM 166 O SER A 11 63.084 -5.772 -4.919 1.00 0.00 O ATOM 167 CB SER A 11 62.775 -8.425 -3.456 1.00 0.00 C ATOM 168 OG SER A 11 62.693 -9.840 -3.371 1.00 0.00 O ATOM 0 HA SER A 11 63.580 -8.323 -5.447 1.00 0.00 H new ATOM 0 HB2 SER A 11 62.992 -8.010 -2.472 1.00 0.00 H new ATOM 0 HB3 SER A 11 61.813 -8.019 -3.768 1.00 0.00 H new ATOM 0 HG SER A 11 63.563 -10.232 -3.595 1.00 0.00 H new ATOM 174 N TYR A 12 65.104 -5.971 -3.952 1.00 0.00 N ATOM 175 CA TYR A 12 65.360 -4.538 -3.953 1.00 0.00 C ATOM 176 C TYR A 12 66.308 -4.185 -5.095 1.00 0.00 C ATOM 177 O TYR A 12 67.419 -4.710 -5.171 1.00 0.00 O ATOM 178 CB TYR A 12 65.959 -4.089 -2.617 1.00 0.00 C ATOM 179 CG TYR A 12 65.057 -4.321 -1.422 1.00 0.00 C ATOM 180 CD1 TYR A 12 64.149 -3.353 -1.005 1.00 0.00 C ATOM 181 CD2 TYR A 12 65.118 -5.508 -0.706 1.00 0.00 C ATOM 182 CE1 TYR A 12 63.330 -3.569 0.090 1.00 0.00 C ATOM 183 CE2 TYR A 12 64.307 -5.731 0.384 1.00 0.00 C ATOM 184 CZ TYR A 12 63.414 -4.759 0.780 1.00 0.00 C ATOM 185 OH TYR A 12 62.607 -4.979 1.872 1.00 0.00 O ATOM 0 H TYR A 12 65.846 -6.533 -3.535 1.00 0.00 H new ATOM 0 HA TYR A 12 64.413 -4.017 -4.094 1.00 0.00 H new ATOM 0 HB2 TYR A 12 66.898 -4.618 -2.457 1.00 0.00 H new ATOM 0 HB3 TYR A 12 66.197 -3.027 -2.677 1.00 0.00 H new ATOM 0 HD1 TYR A 12 64.082 -2.419 -1.543 1.00 0.00 H new ATOM 0 HD2 TYR A 12 65.817 -6.273 -1.010 1.00 0.00 H new ATOM 0 HE1 TYR A 12 62.629 -2.809 0.402 1.00 0.00 H new ATOM 0 HE2 TYR A 12 64.370 -6.663 0.926 1.00 0.00 H new ATOM 0 HH TYR A 12 63.121 -5.432 2.573 1.00 0.00 H new ATOM 195 N PRO A 13 65.870 -3.307 -6.008 1.00 0.00 N ATOM 196 CA PRO A 13 66.653 -2.910 -7.186 1.00 0.00 C ATOM 197 C PRO A 13 67.924 -2.137 -6.831 1.00 0.00 C ATOM 198 O PRO A 13 68.105 -1.690 -5.697 1.00 0.00 O ATOM 199 CB PRO A 13 65.693 -2.010 -7.976 1.00 0.00 C ATOM 200 CG PRO A 13 64.342 -2.276 -7.411 1.00 0.00 C ATOM 201 CD PRO A 13 64.564 -2.633 -5.974 1.00 0.00 C ATOM 0 HA PRO A 13 67.001 -3.783 -7.738 1.00 0.00 H new ATOM 0 HB2 PRO A 13 65.963 -0.959 -7.869 1.00 0.00 H new ATOM 0 HB3 PRO A 13 65.725 -2.241 -9.041 1.00 0.00 H new ATOM 0 HG2 PRO A 13 63.701 -1.399 -7.502 1.00 0.00 H new ATOM 0 HG3 PRO A 13 63.848 -3.089 -7.944 1.00 0.00 H new ATOM 0 HD2 PRO A 13 64.580 -1.750 -5.335 1.00 0.00 H new ATOM 0 HD3 PRO A 13 63.780 -3.288 -5.593 1.00 0.00 H new ATOM 209 N VAL A 14 68.801 -1.983 -7.814 1.00 0.00 N ATOM 210 CA VAL A 14 70.032 -1.226 -7.635 1.00 0.00 C ATOM 211 C VAL A 14 69.758 0.257 -7.854 1.00 0.00 C ATOM 212 O VAL A 14 69.097 0.634 -8.822 1.00 0.00 O ATOM 213 CB VAL A 14 71.130 -1.693 -8.613 1.00 0.00 C ATOM 214 CG1 VAL A 14 72.427 -0.936 -8.373 1.00 0.00 C ATOM 215 CG2 VAL A 14 71.362 -3.189 -8.488 1.00 0.00 C ATOM 0 H VAL A 14 68.681 -2.375 -8.748 1.00 0.00 H new ATOM 0 HA VAL A 14 70.386 -1.396 -6.618 1.00 0.00 H new ATOM 0 HB VAL A 14 70.789 -1.479 -9.626 1.00 0.00 H new ATOM 0 HG11 VAL A 14 73.186 -1.283 -9.074 1.00 0.00 H new ATOM 0 HG12 VAL A 14 72.258 0.131 -8.519 1.00 0.00 H new ATOM 0 HG13 VAL A 14 72.768 -1.113 -7.353 1.00 0.00 H new ATOM 0 HG21 VAL A 14 72.140 -3.496 -9.187 1.00 0.00 H new ATOM 0 HG22 VAL A 14 71.674 -3.425 -7.471 1.00 0.00 H new ATOM 0 HG23 VAL A 14 70.438 -3.721 -8.717 1.00 0.00 H new ATOM 225 N GLY A 15 70.251 1.092 -6.955 1.00 0.00 N ATOM 226 CA GLY A 15 70.007 2.514 -7.062 1.00 0.00 C ATOM 227 C GLY A 15 68.820 2.933 -6.229 1.00 0.00 C ATOM 228 O GLY A 15 68.348 4.068 -6.322 1.00 0.00 O ATOM 0 H GLY A 15 70.816 0.811 -6.153 1.00 0.00 H new ATOM 0 HA2 GLY A 15 70.892 3.062 -6.739 1.00 0.00 H new ATOM 0 HA3 GLY A 15 69.833 2.777 -8.105 1.00 0.00 H new ATOM 232 N LEU A 16 68.333 2.009 -5.416 1.00 0.00 N ATOM 233 CA LEU A 16 67.197 2.272 -4.553 1.00 0.00 C ATOM 234 C LEU A 16 67.647 2.985 -3.286 1.00 0.00 C ATOM 235 O LEU A 16 68.487 2.474 -2.538 1.00 0.00 O ATOM 236 CB LEU A 16 66.483 0.964 -4.195 1.00 0.00 C ATOM 237 CG LEU A 16 65.230 1.120 -3.326 1.00 0.00 C ATOM 238 CD1 LEU A 16 64.165 1.925 -4.061 1.00 0.00 C ATOM 239 CD2 LEU A 16 64.691 -0.244 -2.919 1.00 0.00 C ATOM 0 H LEU A 16 68.711 1.065 -5.337 1.00 0.00 H new ATOM 0 HA LEU A 16 66.500 2.916 -5.089 1.00 0.00 H new ATOM 0 HB2 LEU A 16 66.204 0.457 -5.119 1.00 0.00 H new ATOM 0 HB3 LEU A 16 67.188 0.315 -3.675 1.00 0.00 H new ATOM 0 HG LEU A 16 65.503 1.664 -2.421 1.00 0.00 H new ATOM 0 HD11 LEU A 16 63.283 2.025 -3.428 1.00 0.00 H new ATOM 0 HD12 LEU A 16 64.556 2.915 -4.298 1.00 0.00 H new ATOM 0 HD13 LEU A 16 63.893 1.412 -4.983 1.00 0.00 H new ATOM 0 HD21 LEU A 16 63.801 -0.115 -2.302 1.00 0.00 H new ATOM 0 HD22 LEU A 16 64.434 -0.815 -3.811 1.00 0.00 H new ATOM 0 HD23 LEU A 16 65.451 -0.781 -2.351 1.00 0.00 H new ATOM 251 N ALA A 17 67.101 4.172 -3.061 1.00 0.00 N ATOM 252 CA ALA A 17 67.387 4.928 -1.855 1.00 0.00 C ATOM 253 C ALA A 17 66.635 4.328 -0.675 1.00 0.00 C ATOM 254 O ALA A 17 65.407 4.213 -0.699 1.00 0.00 O ATOM 255 CB ALA A 17 67.015 6.391 -2.044 1.00 0.00 C ATOM 0 H ALA A 17 66.455 4.632 -3.703 1.00 0.00 H new ATOM 0 HA ALA A 17 68.456 4.874 -1.649 1.00 0.00 H new ATOM 0 HB1 ALA A 17 67.236 6.943 -1.131 1.00 0.00 H new ATOM 0 HB2 ALA A 17 67.591 6.809 -2.869 1.00 0.00 H new ATOM 0 HB3 ALA A 17 65.951 6.470 -2.268 1.00 0.00 H new ATOM 261 N VAL A 18 67.373 3.940 0.349 1.00 0.00 N ATOM 262 CA VAL A 18 66.793 3.254 1.488 1.00 0.00 C ATOM 263 C VAL A 18 67.263 3.873 2.796 1.00 0.00 C ATOM 264 O VAL A 18 68.222 4.645 2.827 1.00 0.00 O ATOM 265 CB VAL A 18 67.153 1.746 1.494 1.00 0.00 C ATOM 266 CG1 VAL A 18 66.547 1.034 0.293 1.00 0.00 C ATOM 267 CG2 VAL A 18 68.665 1.551 1.521 1.00 0.00 C ATOM 0 H VAL A 18 68.380 4.089 0.415 1.00 0.00 H new ATOM 0 HA VAL A 18 65.712 3.361 1.398 1.00 0.00 H new ATOM 0 HB VAL A 18 66.732 1.306 2.398 1.00 0.00 H new ATOM 0 HG11 VAL A 18 66.815 -0.022 0.322 1.00 0.00 H new ATOM 0 HG12 VAL A 18 65.462 1.133 0.320 1.00 0.00 H new ATOM 0 HG13 VAL A 18 66.929 1.480 -0.625 1.00 0.00 H new ATOM 0 HG21 VAL A 18 68.894 0.485 1.525 1.00 0.00 H new ATOM 0 HG22 VAL A 18 69.107 2.014 0.639 1.00 0.00 H new ATOM 0 HG23 VAL A 18 69.076 2.014 2.418 1.00 0.00 H new ATOM 277 N GLU A 19 66.575 3.545 3.866 1.00 0.00 N ATOM 278 CA GLU A 19 66.978 3.959 5.189 1.00 0.00 C ATOM 279 C GLU A 19 67.153 2.740 6.081 1.00 0.00 C ATOM 280 O GLU A 19 66.497 1.711 5.885 1.00 0.00 O ATOM 281 CB GLU A 19 65.949 4.922 5.784 1.00 0.00 C ATOM 282 CG GLU A 19 64.540 4.357 5.883 1.00 0.00 C ATOM 283 CD GLU A 19 63.544 5.387 6.372 1.00 0.00 C ATOM 284 OE1 GLU A 19 63.852 6.096 7.352 1.00 0.00 O ATOM 285 OE2 GLU A 19 62.440 5.475 5.788 1.00 0.00 O ATOM 0 H GLU A 19 65.723 2.985 3.843 1.00 0.00 H new ATOM 0 HA GLU A 19 67.932 4.482 5.122 1.00 0.00 H new ATOM 0 HB2 GLU A 19 66.279 5.217 6.780 1.00 0.00 H new ATOM 0 HB3 GLU A 19 65.922 5.826 5.176 1.00 0.00 H new ATOM 0 HG2 GLU A 19 64.229 3.988 4.906 1.00 0.00 H new ATOM 0 HG3 GLU A 19 64.539 3.503 6.561 1.00 0.00 H new ATOM 292 N ILE A 20 68.054 2.849 7.043 1.00 0.00 N ATOM 293 CA ILE A 20 68.281 1.776 7.992 1.00 0.00 C ATOM 294 C ILE A 20 67.243 1.856 9.097 1.00 0.00 C ATOM 295 O ILE A 20 67.228 2.808 9.881 1.00 0.00 O ATOM 296 CB ILE A 20 69.700 1.814 8.611 1.00 0.00 C ATOM 297 CG1 ILE A 20 70.778 1.552 7.548 1.00 0.00 C ATOM 298 CG2 ILE A 20 69.809 0.790 9.732 1.00 0.00 C ATOM 299 CD1 ILE A 20 71.056 2.727 6.631 1.00 0.00 C ATOM 0 H ILE A 20 68.640 3.671 7.186 1.00 0.00 H new ATOM 0 HA ILE A 20 68.193 0.836 7.447 1.00 0.00 H new ATOM 0 HB ILE A 20 69.864 2.811 9.019 1.00 0.00 H new ATOM 0 HG12 ILE A 20 71.704 1.272 8.050 1.00 0.00 H new ATOM 0 HG13 ILE A 20 70.473 0.699 6.942 1.00 0.00 H new ATOM 0 HG21 ILE A 20 70.811 0.825 10.161 1.00 0.00 H new ATOM 0 HG22 ILE A 20 69.075 1.018 10.505 1.00 0.00 H new ATOM 0 HG23 ILE A 20 69.619 -0.207 9.334 1.00 0.00 H new ATOM 0 HD11 ILE A 20 71.829 2.453 5.913 1.00 0.00 H new ATOM 0 HD12 ILE A 20 70.144 2.996 6.098 1.00 0.00 H new ATOM 0 HD13 ILE A 20 71.395 3.578 7.222 1.00 0.00 H new ATOM 499 N ARG A 34 69.689 6.181 9.906 1.00 0.00 N ATOM 500 CA ARG A 34 70.400 6.897 8.856 1.00 0.00 C ATOM 501 C ARG A 34 69.896 6.453 7.487 1.00 0.00 C ATOM 502 O ARG A 34 69.116 5.507 7.382 1.00 0.00 O ATOM 503 CB ARG A 34 71.905 6.653 8.967 1.00 0.00 C ATOM 504 CG ARG A 34 72.499 7.074 10.305 1.00 0.00 C ATOM 505 CD ARG A 34 73.977 6.730 10.386 1.00 0.00 C ATOM 506 NE ARG A 34 74.212 5.295 10.225 1.00 0.00 N ATOM 507 CZ ARG A 34 74.692 4.742 9.110 1.00 0.00 C ATOM 508 NH1 ARG A 34 75.049 5.502 8.086 1.00 0.00 N ATOM 509 NH2 ARG A 34 74.840 3.429 9.024 1.00 0.00 N ATOM 0 HA ARG A 34 70.212 7.964 8.974 1.00 0.00 H new ATOM 0 HB2 ARG A 34 72.104 5.593 8.809 1.00 0.00 H new ATOM 0 HB3 ARG A 34 72.411 7.195 8.168 1.00 0.00 H new ATOM 0 HG2 ARG A 34 72.365 8.147 10.443 1.00 0.00 H new ATOM 0 HG3 ARG A 34 71.963 6.579 11.115 1.00 0.00 H new ATOM 0 HD2 ARG A 34 74.520 7.276 9.614 1.00 0.00 H new ATOM 0 HD3 ARG A 34 74.374 7.057 11.347 1.00 0.00 H new ATOM 0 HE ARG A 34 73.996 4.682 11.011 1.00 0.00 H new ATOM 0 HH11 ARG A 34 74.958 6.516 8.147 1.00 0.00 H new ATOM 0 HH12 ARG A 34 75.415 5.073 7.236 1.00 0.00 H new ATOM 0 HH21 ARG A 34 74.586 2.834 9.813 1.00 0.00 H new ATOM 0 HH22 ARG A 34 75.208 3.012 8.169 1.00 0.00 H new ATOM 523 N LYS A 35 70.336 7.136 6.444 1.00 0.00 N ATOM 524 CA LYS A 35 69.897 6.829 5.091 1.00 0.00 C ATOM 525 C LYS A 35 71.065 6.412 4.206 1.00 0.00 C ATOM 526 O LYS A 35 72.225 6.703 4.505 1.00 0.00 O ATOM 527 CB LYS A 35 69.173 8.033 4.484 1.00 0.00 C ATOM 528 CG LYS A 35 67.694 8.095 4.836 1.00 0.00 C ATOM 529 CD LYS A 35 67.268 9.484 5.288 1.00 0.00 C ATOM 530 CE LYS A 35 67.755 9.777 6.699 1.00 0.00 C ATOM 531 NZ LYS A 35 67.173 8.834 7.692 1.00 0.00 N ATOM 0 H LYS A 35 70.999 7.909 6.507 1.00 0.00 H new ATOM 0 HA LYS A 35 69.206 5.988 5.146 1.00 0.00 H new ATOM 0 HB2 LYS A 35 69.658 8.948 4.825 1.00 0.00 H new ATOM 0 HB3 LYS A 35 69.279 8.001 3.400 1.00 0.00 H new ATOM 0 HG2 LYS A 35 67.103 7.800 3.969 1.00 0.00 H new ATOM 0 HG3 LYS A 35 67.480 7.376 5.627 1.00 0.00 H new ATOM 0 HD2 LYS A 35 67.666 10.231 4.601 1.00 0.00 H new ATOM 0 HD3 LYS A 35 66.182 9.564 5.252 1.00 0.00 H new ATOM 0 HE2 LYS A 35 68.843 9.711 6.729 1.00 0.00 H new ATOM 0 HE3 LYS A 35 67.490 10.799 6.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 66.804 9.369 8.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 66.399 8.298 7.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 67.909 8.175 8.017 1.00 0.00 H new ATOM 545 N GLY A 36 70.737 5.727 3.122 1.00 0.00 N ATOM 546 CA GLY A 36 71.734 5.262 2.183 1.00 0.00 C ATOM 547 C GLY A 36 71.105 4.874 0.863 1.00 0.00 C ATOM 548 O GLY A 36 69.936 5.178 0.613 1.00 0.00 O ATOM 0 H GLY A 36 69.779 5.481 2.873 1.00 0.00 H new ATOM 0 HA2 GLY A 36 72.476 6.044 2.019 1.00 0.00 H new ATOM 0 HA3 GLY A 36 72.261 4.405 2.603 1.00 0.00 H new ATOM 552 N LYS A 37 71.867 4.211 0.015 1.00 0.00 N ATOM 553 CA LYS A 37 71.365 3.787 -1.279 1.00 0.00 C ATOM 554 C LYS A 37 72.017 2.474 -1.700 1.00 0.00 C ATOM 555 O LYS A 37 73.240 2.337 -1.655 1.00 0.00 O ATOM 556 CB LYS A 37 71.610 4.896 -2.309 1.00 0.00 C ATOM 557 CG LYS A 37 71.160 4.559 -3.722 1.00 0.00 C ATOM 558 CD LYS A 37 70.952 5.807 -4.583 1.00 0.00 C ATOM 559 CE LYS A 37 72.226 6.628 -4.766 1.00 0.00 C ATOM 560 NZ LYS A 37 72.567 7.440 -3.563 1.00 0.00 N ATOM 0 H LYS A 37 72.837 3.954 0.198 1.00 0.00 H new ATOM 0 HA LYS A 37 70.292 3.609 -1.214 1.00 0.00 H new ATOM 0 HB2 LYS A 37 71.092 5.798 -1.982 1.00 0.00 H new ATOM 0 HB3 LYS A 37 72.675 5.128 -2.327 1.00 0.00 H new ATOM 0 HG2 LYS A 37 71.903 3.916 -4.193 1.00 0.00 H new ATOM 0 HG3 LYS A 37 70.230 3.992 -3.678 1.00 0.00 H new ATOM 0 HD2 LYS A 37 70.576 5.508 -5.561 1.00 0.00 H new ATOM 0 HD3 LYS A 37 70.186 6.433 -4.125 1.00 0.00 H new ATOM 0 HE2 LYS A 37 73.055 5.958 -4.994 1.00 0.00 H new ATOM 0 HE3 LYS A 37 72.106 7.290 -5.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 72.897 8.380 -3.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 71.724 7.543 -2.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 73.319 6.964 -3.025 1.00 0.00 H new ATOM 574 N ILE A 38 71.192 1.504 -2.076 1.00 0.00 N ATOM 575 CA ILE A 38 71.681 0.190 -2.472 1.00 0.00 C ATOM 576 C ILE A 38 72.411 0.276 -3.805 1.00 0.00 C ATOM 577 O ILE A 38 71.819 0.642 -4.818 1.00 0.00 O ATOM 578 CB ILE A 38 70.523 -0.825 -2.596 1.00 0.00 C ATOM 579 CG1 ILE A 38 69.759 -0.926 -1.274 1.00 0.00 C ATOM 580 CG2 ILE A 38 71.054 -2.191 -3.015 1.00 0.00 C ATOM 581 CD1 ILE A 38 68.538 -1.817 -1.347 1.00 0.00 C ATOM 0 H ILE A 38 70.178 1.604 -2.115 1.00 0.00 H new ATOM 0 HA ILE A 38 72.367 -0.151 -1.697 1.00 0.00 H new ATOM 0 HB ILE A 38 69.835 -0.474 -3.365 1.00 0.00 H new ATOM 0 HG12 ILE A 38 70.430 -1.306 -0.504 1.00 0.00 H new ATOM 0 HG13 ILE A 38 69.452 0.073 -0.964 1.00 0.00 H new ATOM 0 HG21 ILE A 38 70.225 -2.894 -3.098 1.00 0.00 H new ATOM 0 HG22 ILE A 38 71.555 -2.106 -3.979 1.00 0.00 H new ATOM 0 HG23 ILE A 38 71.762 -2.551 -2.268 1.00 0.00 H new ATOM 0 HD11 ILE A 38 68.047 -1.841 -0.374 1.00 0.00 H new ATOM 0 HD12 ILE A 38 67.846 -1.426 -2.093 1.00 0.00 H new ATOM 0 HD13 ILE A 38 68.840 -2.826 -1.626 1.00 0.00 H new ATOM 593 N ILE A 39 73.693 -0.056 -3.804 1.00 0.00 N ATOM 594 CA ILE A 39 74.501 0.067 -5.010 1.00 0.00 C ATOM 595 C ILE A 39 74.951 -1.294 -5.533 1.00 0.00 C ATOM 596 O ILE A 39 75.335 -1.424 -6.695 1.00 0.00 O ATOM 597 CB ILE A 39 75.742 0.955 -4.772 1.00 0.00 C ATOM 598 CG1 ILE A 39 76.559 0.435 -3.583 1.00 0.00 C ATOM 599 CG2 ILE A 39 75.325 2.404 -4.551 1.00 0.00 C ATOM 600 CD1 ILE A 39 77.844 1.198 -3.342 1.00 0.00 C ATOM 0 H ILE A 39 74.194 -0.410 -2.989 1.00 0.00 H new ATOM 0 HA ILE A 39 73.864 0.537 -5.759 1.00 0.00 H new ATOM 0 HB ILE A 39 76.373 0.912 -5.660 1.00 0.00 H new ATOM 0 HG12 ILE A 39 75.945 0.483 -2.684 1.00 0.00 H new ATOM 0 HG13 ILE A 39 76.797 -0.615 -3.750 1.00 0.00 H new ATOM 0 HG21 ILE A 39 76.211 3.016 -4.385 1.00 0.00 H new ATOM 0 HG22 ILE A 39 74.792 2.767 -5.430 1.00 0.00 H new ATOM 0 HG23 ILE A 39 74.673 2.466 -3.680 1.00 0.00 H new ATOM 0 HD11 ILE A 39 78.365 0.771 -2.485 1.00 0.00 H new ATOM 0 HD12 ILE A 39 78.479 1.129 -4.225 1.00 0.00 H new ATOM 0 HD13 ILE A 39 77.614 2.244 -3.142 1.00 0.00 H new ATOM 612 N GLU A 40 74.876 -2.311 -4.686 1.00 0.00 N ATOM 613 CA GLU A 40 75.384 -3.632 -5.037 1.00 0.00 C ATOM 614 C GLU A 40 74.364 -4.717 -4.712 1.00 0.00 C ATOM 615 O GLU A 40 73.653 -4.630 -3.707 1.00 0.00 O ATOM 616 CB GLU A 40 76.671 -3.939 -4.265 1.00 0.00 C ATOM 617 CG GLU A 40 77.783 -2.916 -4.447 1.00 0.00 C ATOM 618 CD GLU A 40 78.338 -2.897 -5.854 1.00 0.00 C ATOM 619 OE1 GLU A 40 78.646 -3.980 -6.390 1.00 0.00 O ATOM 620 OE2 GLU A 40 78.484 -1.800 -6.428 1.00 0.00 O ATOM 0 H GLU A 40 74.469 -2.248 -3.753 1.00 0.00 H new ATOM 0 HA GLU A 40 75.583 -3.625 -6.109 1.00 0.00 H new ATOM 0 HB2 GLU A 40 76.433 -4.011 -3.204 1.00 0.00 H new ATOM 0 HB3 GLU A 40 77.041 -4.916 -4.576 1.00 0.00 H new ATOM 0 HG2 GLU A 40 77.403 -1.925 -4.198 1.00 0.00 H new ATOM 0 HG3 GLU A 40 78.589 -3.134 -3.746 1.00 0.00 H new ATOM 627 N HIS A 41 74.291 -5.728 -5.568 1.00 0.00 N ATOM 628 CA HIS A 41 73.546 -6.942 -5.262 1.00 0.00 C ATOM 629 C HIS A 41 74.512 -8.017 -4.789 1.00 0.00 C ATOM 630 O HIS A 41 75.158 -8.687 -5.597 1.00 0.00 O ATOM 631 CB HIS A 41 72.754 -7.439 -6.478 1.00 0.00 C ATOM 632 CG HIS A 41 71.420 -6.774 -6.639 1.00 0.00 C ATOM 633 ND1 HIS A 41 70.531 -7.094 -7.642 1.00 0.00 N ATOM 634 CD2 HIS A 41 70.816 -5.812 -5.901 1.00 0.00 C ATOM 635 CE1 HIS A 41 69.442 -6.360 -7.512 1.00 0.00 C ATOM 636 NE2 HIS A 41 69.587 -5.572 -6.462 1.00 0.00 N ATOM 0 H HIS A 41 74.741 -5.731 -6.483 1.00 0.00 H new ATOM 0 HA HIS A 41 72.828 -6.717 -4.474 1.00 0.00 H new ATOM 0 HB2 HIS A 41 73.345 -7.272 -7.379 1.00 0.00 H new ATOM 0 HB3 HIS A 41 72.606 -8.515 -6.389 1.00 0.00 H new ATOM 0 HD2 HIS A 41 71.227 -5.323 -5.030 1.00 0.00 H new ATOM 0 HE1 HIS A 41 68.576 -6.397 -8.157 1.00 0.00 H new ATOM 0 HE2 HIS A 41 68.900 -4.898 -6.125 1.00 0.00 H new ATOM 645 N LEU A 42 74.625 -8.161 -3.480 1.00 0.00 N ATOM 646 CA LEU A 42 75.597 -9.069 -2.898 1.00 0.00 C ATOM 647 C LEU A 42 75.094 -10.499 -2.944 1.00 0.00 C ATOM 648 O LEU A 42 74.124 -10.855 -2.273 1.00 0.00 O ATOM 649 CB LEU A 42 75.920 -8.677 -1.454 1.00 0.00 C ATOM 650 CG LEU A 42 76.593 -7.318 -1.271 1.00 0.00 C ATOM 651 CD1 LEU A 42 76.885 -7.070 0.200 1.00 0.00 C ATOM 652 CD2 LEU A 42 77.870 -7.241 -2.097 1.00 0.00 C ATOM 0 H LEU A 42 74.054 -7.660 -2.799 1.00 0.00 H new ATOM 0 HA LEU A 42 76.510 -8.998 -3.490 1.00 0.00 H new ATOM 0 HB2 LEU A 42 74.994 -8.683 -0.879 1.00 0.00 H new ATOM 0 HB3 LEU A 42 76.566 -9.443 -1.025 1.00 0.00 H new ATOM 0 HG LEU A 42 75.914 -6.541 -1.622 1.00 0.00 H new ATOM 0 HD11 LEU A 42 77.365 -6.098 0.317 1.00 0.00 H new ATOM 0 HD12 LEU A 42 75.952 -7.084 0.764 1.00 0.00 H new ATOM 0 HD13 LEU A 42 77.548 -7.849 0.576 1.00 0.00 H new ATOM 0 HD21 LEU A 42 78.337 -6.266 -1.955 1.00 0.00 H new ATOM 0 HD22 LEU A 42 78.558 -8.023 -1.777 1.00 0.00 H new ATOM 0 HD23 LEU A 42 77.630 -7.378 -3.151 1.00 0.00 H new ATOM 664 N HIS A 43 75.747 -11.310 -3.756 1.00 0.00 N ATOM 665 CA HIS A 43 75.456 -12.733 -3.816 1.00 0.00 C ATOM 666 C HIS A 43 76.129 -13.453 -2.654 1.00 0.00 C ATOM 667 O HIS A 43 77.180 -14.071 -2.807 1.00 0.00 O ATOM 668 CB HIS A 43 75.887 -13.330 -5.169 1.00 0.00 C ATOM 669 CG HIS A 43 77.123 -12.709 -5.754 1.00 0.00 C ATOM 670 ND1 HIS A 43 77.078 -11.734 -6.727 1.00 0.00 N ATOM 671 CD2 HIS A 43 78.436 -12.918 -5.498 1.00 0.00 C ATOM 672 CE1 HIS A 43 78.305 -11.370 -7.041 1.00 0.00 C ATOM 673 NE2 HIS A 43 79.147 -12.071 -6.310 1.00 0.00 N ATOM 0 H HIS A 43 76.488 -11.006 -4.388 1.00 0.00 H new ATOM 0 HA HIS A 43 74.378 -12.872 -3.729 1.00 0.00 H new ATOM 0 HB2 HIS A 43 76.057 -14.399 -5.043 1.00 0.00 H new ATOM 0 HB3 HIS A 43 75.068 -13.219 -5.879 1.00 0.00 H new ATOM 0 HD2 HIS A 43 78.847 -13.620 -4.788 1.00 0.00 H new ATOM 0 HE1 HIS A 43 78.574 -10.624 -7.773 1.00 0.00 H new ATOM 0 HE2 HIS A 43 80.164 -11.996 -6.342 1.00 0.00 H new ATOM 682 N SER A 44 75.527 -13.328 -1.484 1.00 0.00 N ATOM 683 CA SER A 44 76.058 -13.921 -0.274 1.00 0.00 C ATOM 684 C SER A 44 74.929 -14.546 0.529 1.00 0.00 C ATOM 685 O SER A 44 73.755 -14.387 0.194 1.00 0.00 O ATOM 686 CB SER A 44 76.784 -12.854 0.557 1.00 0.00 C ATOM 687 OG SER A 44 77.355 -13.410 1.732 1.00 0.00 O ATOM 0 H SER A 44 74.657 -12.813 -1.349 1.00 0.00 H new ATOM 0 HA SER A 44 76.773 -14.700 -0.537 1.00 0.00 H new ATOM 0 HB2 SER A 44 77.566 -12.392 -0.045 1.00 0.00 H new ATOM 0 HB3 SER A 44 76.083 -12.065 0.830 1.00 0.00 H new ATOM 0 HG SER A 44 77.171 -12.823 2.495 1.00 0.00 H new ATOM 693 N ALA A 45 75.288 -15.260 1.578 1.00 0.00 N ATOM 694 CA ALA A 45 74.308 -15.874 2.452 1.00 0.00 C ATOM 695 C ALA A 45 74.114 -15.012 3.687 1.00 0.00 C ATOM 696 O ALA A 45 73.103 -15.106 4.382 1.00 0.00 O ATOM 697 CB ALA A 45 74.746 -17.279 2.838 1.00 0.00 C ATOM 0 H ALA A 45 76.257 -15.430 1.847 1.00 0.00 H new ATOM 0 HA ALA A 45 73.357 -15.951 1.924 1.00 0.00 H new ATOM 0 HB1 ALA A 45 73.999 -17.726 3.494 1.00 0.00 H new ATOM 0 HB2 ALA A 45 74.850 -17.887 1.940 1.00 0.00 H new ATOM 0 HB3 ALA A 45 75.703 -17.232 3.357 1.00 0.00 H new ATOM 703 N THR A 46 75.086 -14.147 3.931 1.00 0.00 N ATOM 704 CA THR A 46 75.057 -13.276 5.092 1.00 0.00 C ATOM 705 C THR A 46 74.378 -11.954 4.758 1.00 0.00 C ATOM 706 O THR A 46 73.379 -11.582 5.369 1.00 0.00 O ATOM 707 CB THR A 46 76.481 -13.004 5.603 1.00 0.00 C ATOM 708 OG1 THR A 46 77.334 -12.681 4.496 1.00 0.00 O ATOM 709 CG2 THR A 46 77.038 -14.211 6.344 1.00 0.00 C ATOM 0 H THR A 46 75.907 -14.030 3.337 1.00 0.00 H new ATOM 0 HA THR A 46 74.488 -13.782 5.872 1.00 0.00 H new ATOM 0 HB THR A 46 76.442 -12.165 6.298 1.00 0.00 H new ATOM 0 HG1 THR A 46 77.484 -11.713 4.470 1.00 0.00 H new ATOM 0 HG21 THR A 46 78.046 -13.990 6.694 1.00 0.00 H new ATOM 0 HG22 THR A 46 76.400 -14.440 7.197 1.00 0.00 H new ATOM 0 HG23 THR A 46 77.067 -15.069 5.672 1.00 0.00 H new ATOM 717 N TYR A 47 74.900 -11.275 3.751 1.00 0.00 N ATOM 718 CA TYR A 47 74.389 -9.972 3.363 1.00 0.00 C ATOM 719 C TYR A 47 73.838 -10.037 1.952 1.00 0.00 C ATOM 720 O TYR A 47 74.404 -10.720 1.099 1.00 0.00 O ATOM 721 CB TYR A 47 75.492 -8.915 3.429 1.00 0.00 C ATOM 722 CG TYR A 47 76.141 -8.773 4.787 1.00 0.00 C ATOM 723 CD1 TYR A 47 75.446 -8.232 5.862 1.00 0.00 C ATOM 724 CD2 TYR A 47 77.457 -9.167 4.988 1.00 0.00 C ATOM 725 CE1 TYR A 47 76.046 -8.086 7.098 1.00 0.00 C ATOM 726 CE2 TYR A 47 78.061 -9.029 6.221 1.00 0.00 C ATOM 727 CZ TYR A 47 77.354 -8.488 7.271 1.00 0.00 C ATOM 728 OH TYR A 47 77.961 -8.342 8.495 1.00 0.00 O ATOM 0 H TYR A 47 75.681 -11.607 3.185 1.00 0.00 H new ATOM 0 HA TYR A 47 73.595 -9.694 4.057 1.00 0.00 H new ATOM 0 HB2 TYR A 47 76.260 -9.163 2.697 1.00 0.00 H new ATOM 0 HB3 TYR A 47 75.073 -7.952 3.138 1.00 0.00 H new ATOM 0 HD1 TYR A 47 74.420 -7.921 5.729 1.00 0.00 H new ATOM 0 HD2 TYR A 47 78.017 -9.588 4.166 1.00 0.00 H new ATOM 0 HE1 TYR A 47 75.495 -7.660 7.923 1.00 0.00 H new ATOM 0 HE2 TYR A 47 79.084 -9.344 6.362 1.00 0.00 H new ATOM 0 HH TYR A 47 78.881 -8.676 8.446 1.00 0.00 H new ATOM 738 N ASP A 48 72.746 -9.330 1.707 1.00 0.00 N ATOM 739 CA ASP A 48 72.108 -9.359 0.400 1.00 0.00 C ATOM 740 C ASP A 48 72.438 -8.094 -0.386 1.00 0.00 C ATOM 741 O ASP A 48 72.522 -8.114 -1.615 1.00 0.00 O ATOM 742 CB ASP A 48 70.584 -9.487 0.537 1.00 0.00 C ATOM 743 CG ASP A 48 70.129 -10.680 1.365 1.00 0.00 C ATOM 744 OD1 ASP A 48 70.965 -11.532 1.737 1.00 0.00 O ATOM 745 OD2 ASP A 48 68.921 -10.755 1.675 1.00 0.00 O ATOM 0 H ASP A 48 72.285 -8.732 2.392 1.00 0.00 H new ATOM 0 HA ASP A 48 72.491 -10.228 -0.136 1.00 0.00 H new ATOM 0 HB2 ASP A 48 70.193 -8.575 0.989 1.00 0.00 H new ATOM 0 HB3 ASP A 48 70.146 -9.562 -0.458 1.00 0.00 H new ATOM 750 N TYR A 49 72.629 -6.985 0.318 1.00 0.00 N ATOM 751 CA TYR A 49 72.830 -5.702 -0.345 1.00 0.00 C ATOM 752 C TYR A 49 73.967 -4.918 0.292 1.00 0.00 C ATOM 753 O TYR A 49 74.241 -5.057 1.485 1.00 0.00 O ATOM 754 CB TYR A 49 71.553 -4.855 -0.280 1.00 0.00 C ATOM 755 CG TYR A 49 70.318 -5.567 -0.777 1.00 0.00 C ATOM 756 CD1 TYR A 49 70.017 -5.621 -2.132 1.00 0.00 C ATOM 757 CD2 TYR A 49 69.456 -6.191 0.113 1.00 0.00 C ATOM 758 CE1 TYR A 49 68.890 -6.279 -2.583 1.00 0.00 C ATOM 759 CE2 TYR A 49 68.329 -6.851 -0.331 1.00 0.00 C ATOM 760 CZ TYR A 49 68.049 -6.893 -1.676 1.00 0.00 C ATOM 761 OH TYR A 49 66.919 -7.544 -2.114 1.00 0.00 O ATOM 0 H TYR A 49 72.649 -6.947 1.337 1.00 0.00 H new ATOM 0 HA TYR A 49 73.083 -5.915 -1.384 1.00 0.00 H new ATOM 0 HB2 TYR A 49 71.389 -4.542 0.751 1.00 0.00 H new ATOM 0 HB3 TYR A 49 71.700 -3.949 -0.869 1.00 0.00 H new ATOM 0 HD1 TYR A 49 70.674 -5.142 -2.843 1.00 0.00 H new ATOM 0 HD2 TYR A 49 69.671 -6.160 1.171 1.00 0.00 H new ATOM 0 HE1 TYR A 49 68.667 -6.313 -3.639 1.00 0.00 H new ATOM 0 HE2 TYR A 49 67.669 -7.333 0.375 1.00 0.00 H new ATOM 0 HH TYR A 49 67.084 -7.925 -3.001 1.00 0.00 H new ATOM 771 N ALA A 50 74.620 -4.090 -0.512 1.00 0.00 N ATOM 772 CA ALA A 50 75.621 -3.163 -0.010 1.00 0.00 C ATOM 773 C ALA A 50 75.098 -1.747 -0.154 1.00 0.00 C ATOM 774 O ALA A 50 74.826 -1.280 -1.267 1.00 0.00 O ATOM 775 CB ALA A 50 76.943 -3.331 -0.743 1.00 0.00 C ATOM 0 H ALA A 50 74.472 -4.043 -1.520 1.00 0.00 H new ATOM 0 HA ALA A 50 75.808 -3.375 1.043 1.00 0.00 H new ATOM 0 HB1 ALA A 50 77.672 -2.624 -0.346 1.00 0.00 H new ATOM 0 HB2 ALA A 50 77.310 -4.348 -0.603 1.00 0.00 H new ATOM 0 HB3 ALA A 50 76.796 -3.141 -1.806 1.00 0.00 H new ATOM 781 N VAL A 51 74.927 -1.085 0.971 1.00 0.00 N ATOM 782 CA VAL A 51 74.330 0.232 0.996 1.00 0.00 C ATOM 783 C VAL A 51 75.400 1.304 1.077 1.00 0.00 C ATOM 784 O VAL A 51 76.315 1.219 1.895 1.00 0.00 O ATOM 785 CB VAL A 51 73.362 0.375 2.188 1.00 0.00 C ATOM 786 CG1 VAL A 51 72.720 1.754 2.210 1.00 0.00 C ATOM 787 CG2 VAL A 51 72.299 -0.707 2.135 1.00 0.00 C ATOM 0 H VAL A 51 75.196 -1.442 1.888 1.00 0.00 H new ATOM 0 HA VAL A 51 73.769 0.359 0.070 1.00 0.00 H new ATOM 0 HB VAL A 51 73.935 0.258 3.108 1.00 0.00 H new ATOM 0 HG11 VAL A 51 72.043 1.826 3.061 1.00 0.00 H new ATOM 0 HG12 VAL A 51 73.495 2.515 2.298 1.00 0.00 H new ATOM 0 HG13 VAL A 51 72.161 1.910 1.287 1.00 0.00 H new ATOM 0 HG21 VAL A 51 71.622 -0.594 2.982 1.00 0.00 H new ATOM 0 HG22 VAL A 51 71.735 -0.618 1.206 1.00 0.00 H new ATOM 0 HG23 VAL A 51 72.775 -1.687 2.178 1.00 0.00 H new ATOM 797 N SER A 52 75.297 2.295 0.211 1.00 0.00 N ATOM 798 CA SER A 52 76.184 3.432 0.264 1.00 0.00 C ATOM 799 C SER A 52 75.571 4.485 1.176 1.00 0.00 C ATOM 800 O SER A 52 74.641 5.197 0.785 1.00 0.00 O ATOM 801 CB SER A 52 76.421 3.991 -1.139 1.00 0.00 C ATOM 802 OG SER A 52 77.376 5.035 -1.122 1.00 0.00 O ATOM 0 H SER A 52 74.605 2.331 -0.537 1.00 0.00 H new ATOM 0 HA SER A 52 77.152 3.129 0.663 1.00 0.00 H new ATOM 0 HB2 SER A 52 76.763 3.193 -1.798 1.00 0.00 H new ATOM 0 HB3 SER A 52 75.481 4.361 -1.549 1.00 0.00 H new ATOM 0 HG SER A 52 77.508 5.372 -2.033 1.00 0.00 H new ATOM 808 N ASP A 53 76.068 4.533 2.403 1.00 0.00 N ATOM 809 CA ASP A 53 75.554 5.426 3.429 1.00 0.00 C ATOM 810 C ASP A 53 75.678 6.881 3.003 1.00 0.00 C ATOM 811 O ASP A 53 76.595 7.251 2.267 1.00 0.00 O ATOM 812 CB ASP A 53 76.313 5.213 4.740 1.00 0.00 C ATOM 813 CG ASP A 53 76.137 3.815 5.307 1.00 0.00 C ATOM 814 OD1 ASP A 53 76.802 2.880 4.819 1.00 0.00 O ATOM 815 OD2 ASP A 53 75.344 3.658 6.253 1.00 0.00 O ATOM 0 H ASP A 53 76.844 3.950 2.716 1.00 0.00 H new ATOM 0 HA ASP A 53 74.499 5.196 3.575 1.00 0.00 H new ATOM 0 HB2 ASP A 53 77.374 5.401 4.574 1.00 0.00 H new ATOM 0 HB3 ASP A 53 75.971 5.943 5.474 1.00 0.00 H new ATOM 820 N GLU A 54 74.758 7.702 3.487 1.00 0.00 N ATOM 821 CA GLU A 54 74.749 9.129 3.184 1.00 0.00 C ATOM 822 C GLU A 54 76.052 9.793 3.627 1.00 0.00 C ATOM 823 O GLU A 54 76.489 10.784 3.042 1.00 0.00 O ATOM 824 CB GLU A 54 73.557 9.793 3.876 1.00 0.00 C ATOM 825 CG GLU A 54 73.577 9.643 5.390 1.00 0.00 C ATOM 826 CD GLU A 54 72.353 10.232 6.054 1.00 0.00 C ATOM 827 OE1 GLU A 54 72.110 11.448 5.887 1.00 0.00 O ATOM 828 OE2 GLU A 54 71.638 9.489 6.758 1.00 0.00 O ATOM 0 H GLU A 54 73.999 7.402 4.098 1.00 0.00 H new ATOM 0 HA GLU A 54 74.658 9.254 2.105 1.00 0.00 H new ATOM 0 HB2 GLU A 54 73.544 10.853 3.623 1.00 0.00 H new ATOM 0 HB3 GLU A 54 72.634 9.362 3.488 1.00 0.00 H new ATOM 0 HG2 GLU A 54 73.649 8.586 5.645 1.00 0.00 H new ATOM 0 HG3 GLU A 54 74.469 10.128 5.787 1.00 0.00 H new ATOM 835 N THR A 55 76.680 9.219 4.642 1.00 0.00 N ATOM 836 CA THR A 55 77.896 9.767 5.217 1.00 0.00 C ATOM 837 C THR A 55 79.130 9.379 4.405 1.00 0.00 C ATOM 838 O THR A 55 80.253 9.743 4.753 1.00 0.00 O ATOM 839 CB THR A 55 78.059 9.284 6.664 1.00 0.00 C ATOM 840 OG1 THR A 55 77.756 7.883 6.735 1.00 0.00 O ATOM 841 CG2 THR A 55 77.142 10.054 7.601 1.00 0.00 C ATOM 0 H THR A 55 76.360 8.360 5.089 1.00 0.00 H new ATOM 0 HA THR A 55 77.808 10.853 5.199 1.00 0.00 H new ATOM 0 HB THR A 55 79.089 9.457 6.975 1.00 0.00 H new ATOM 0 HG1 THR A 55 78.533 7.398 7.083 1.00 0.00 H new ATOM 0 HG21 THR A 55 77.277 9.693 8.620 1.00 0.00 H new ATOM 0 HG22 THR A 55 77.385 11.116 7.557 1.00 0.00 H new ATOM 0 HG23 THR A 55 76.105 9.907 7.298 1.00 0.00 H new ATOM 849 N GLY A 56 78.920 8.638 3.325 1.00 0.00 N ATOM 850 CA GLY A 56 80.024 8.234 2.477 1.00 0.00 C ATOM 851 C GLY A 56 80.514 6.838 2.792 1.00 0.00 C ATOM 852 O GLY A 56 81.446 6.340 2.159 1.00 0.00 O ATOM 0 H GLY A 56 78.004 8.309 3.021 1.00 0.00 H new ATOM 0 HA2 GLY A 56 79.712 8.280 1.434 1.00 0.00 H new ATOM 0 HA3 GLY A 56 80.846 8.940 2.595 1.00 0.00 H new ATOM 856 N ASP A 57 79.886 6.208 3.771 1.00 0.00 N ATOM 857 CA ASP A 57 80.246 4.854 4.165 1.00 0.00 C ATOM 858 C ASP A 57 79.606 3.837 3.230 1.00 0.00 C ATOM 859 O ASP A 57 78.764 4.183 2.399 1.00 0.00 O ATOM 860 CB ASP A 57 79.801 4.568 5.605 1.00 0.00 C ATOM 861 CG ASP A 57 80.515 5.418 6.637 1.00 0.00 C ATOM 862 OD1 ASP A 57 81.603 5.012 7.101 1.00 0.00 O ATOM 863 OD2 ASP A 57 79.983 6.489 7.004 1.00 0.00 O ATOM 0 H ASP A 57 79.121 6.614 4.310 1.00 0.00 H new ATOM 0 HA ASP A 57 81.331 4.768 4.104 1.00 0.00 H new ATOM 0 HB2 ASP A 57 78.727 4.738 5.686 1.00 0.00 H new ATOM 0 HB3 ASP A 57 79.975 3.516 5.829 1.00 0.00 H new ATOM 868 N ILE A 58 80.030 2.590 3.345 1.00 0.00 N ATOM 869 CA ILE A 58 79.408 1.495 2.620 1.00 0.00 C ATOM 870 C ILE A 58 79.190 0.326 3.570 1.00 0.00 C ATOM 871 O ILE A 58 80.139 -0.372 3.945 1.00 0.00 O ATOM 872 CB ILE A 58 80.254 1.035 1.409 1.00 0.00 C ATOM 873 CG1 ILE A 58 80.468 2.197 0.431 1.00 0.00 C ATOM 874 CG2 ILE A 58 79.579 -0.136 0.705 1.00 0.00 C ATOM 875 CD1 ILE A 58 81.303 1.838 -0.779 1.00 0.00 C ATOM 0 H ILE A 58 80.810 2.309 3.939 1.00 0.00 H new ATOM 0 HA ILE A 58 78.455 1.852 2.230 1.00 0.00 H new ATOM 0 HB ILE A 58 81.228 0.707 1.772 1.00 0.00 H new ATOM 0 HG12 ILE A 58 79.496 2.559 0.095 1.00 0.00 H new ATOM 0 HG13 ILE A 58 80.949 3.020 0.960 1.00 0.00 H new ATOM 0 HG21 ILE A 58 80.186 -0.448 -0.145 1.00 0.00 H new ATOM 0 HG22 ILE A 58 79.474 -0.968 1.402 1.00 0.00 H new ATOM 0 HG23 ILE A 58 78.593 0.170 0.354 1.00 0.00 H new ATOM 0 HD11 ILE A 58 81.408 2.713 -1.421 1.00 0.00 H new ATOM 0 HD12 ILE A 58 82.289 1.505 -0.455 1.00 0.00 H new ATOM 0 HD13 ILE A 58 80.814 1.037 -1.334 1.00 0.00 H new ATOM 887 N THR A 59 77.948 0.127 3.976 1.00 0.00 N ATOM 888 CA THR A 59 77.622 -0.892 4.953 1.00 0.00 C ATOM 889 C THR A 59 76.798 -2.005 4.307 1.00 0.00 C ATOM 890 O THR A 59 75.901 -1.744 3.502 1.00 0.00 O ATOM 891 CB THR A 59 76.847 -0.283 6.138 1.00 0.00 C ATOM 892 OG1 THR A 59 77.479 0.940 6.557 1.00 0.00 O ATOM 893 CG2 THR A 59 76.802 -1.249 7.314 1.00 0.00 C ATOM 0 H THR A 59 77.147 0.662 3.641 1.00 0.00 H new ATOM 0 HA THR A 59 78.554 -1.314 5.328 1.00 0.00 H new ATOM 0 HB THR A 59 75.828 -0.082 5.809 1.00 0.00 H new ATOM 0 HG1 THR A 59 77.170 1.678 5.992 1.00 0.00 H new ATOM 0 HG21 THR A 59 76.250 -0.795 8.137 1.00 0.00 H new ATOM 0 HG22 THR A 59 76.306 -2.171 7.009 1.00 0.00 H new ATOM 0 HG23 THR A 59 77.818 -1.474 7.639 1.00 0.00 H new ATOM 901 N TYR A 60 77.116 -3.244 4.647 1.00 0.00 N ATOM 902 CA TYR A 60 76.430 -4.389 4.069 1.00 0.00 C ATOM 903 C TYR A 60 75.219 -4.758 4.919 1.00 0.00 C ATOM 904 O TYR A 60 75.328 -4.871 6.140 1.00 0.00 O ATOM 905 CB TYR A 60 77.381 -5.584 3.971 1.00 0.00 C ATOM 906 CG TYR A 60 78.766 -5.228 3.473 1.00 0.00 C ATOM 907 CD1 TYR A 60 78.970 -4.784 2.170 1.00 0.00 C ATOM 908 CD2 TYR A 60 79.872 -5.330 4.310 1.00 0.00 C ATOM 909 CE1 TYR A 60 80.235 -4.453 1.720 1.00 0.00 C ATOM 910 CE2 TYR A 60 81.136 -5.001 3.865 1.00 0.00 C ATOM 911 CZ TYR A 60 81.313 -4.564 2.571 1.00 0.00 C ATOM 912 OH TYR A 60 82.574 -4.236 2.131 1.00 0.00 O ATOM 0 H TYR A 60 77.844 -3.483 5.320 1.00 0.00 H new ATOM 0 HA TYR A 60 76.094 -4.124 3.067 1.00 0.00 H new ATOM 0 HB2 TYR A 60 77.467 -6.048 4.953 1.00 0.00 H new ATOM 0 HB3 TYR A 60 76.946 -6.328 3.304 1.00 0.00 H new ATOM 0 HD1 TYR A 60 78.127 -4.697 1.500 1.00 0.00 H new ATOM 0 HD2 TYR A 60 79.739 -5.673 5.326 1.00 0.00 H new ATOM 0 HE1 TYR A 60 80.377 -4.109 0.706 1.00 0.00 H new ATOM 0 HE2 TYR A 60 81.983 -5.086 4.529 1.00 0.00 H new ATOM 0 HH TYR A 60 83.219 -4.370 2.857 1.00 0.00 H new ATOM 922 N PHE A 61 74.077 -4.943 4.274 1.00 0.00 N ATOM 923 CA PHE A 61 72.846 -5.285 4.972 1.00 0.00 C ATOM 924 C PHE A 61 72.130 -6.430 4.273 1.00 0.00 C ATOM 925 O PHE A 61 72.618 -6.970 3.278 1.00 0.00 O ATOM 926 CB PHE A 61 71.912 -4.075 5.063 1.00 0.00 C ATOM 927 CG PHE A 61 72.364 -3.030 6.043 1.00 0.00 C ATOM 928 CD1 PHE A 61 72.199 -3.224 7.407 1.00 0.00 C ATOM 929 CD2 PHE A 61 72.940 -1.850 5.603 1.00 0.00 C ATOM 930 CE1 PHE A 61 72.604 -2.261 8.312 1.00 0.00 C ATOM 931 CE2 PHE A 61 73.348 -0.885 6.505 1.00 0.00 C ATOM 932 CZ PHE A 61 73.178 -1.090 7.860 1.00 0.00 C ATOM 0 H PHE A 61 73.977 -4.861 3.262 1.00 0.00 H new ATOM 0 HA PHE A 61 73.116 -5.597 5.981 1.00 0.00 H new ATOM 0 HB2 PHE A 61 71.825 -3.620 4.076 1.00 0.00 H new ATOM 0 HB3 PHE A 61 70.916 -4.417 5.345 1.00 0.00 H new ATOM 0 HD1 PHE A 61 71.749 -4.138 7.766 1.00 0.00 H new ATOM 0 HD2 PHE A 61 73.072 -1.682 4.544 1.00 0.00 H new ATOM 0 HE1 PHE A 61 72.472 -2.425 9.371 1.00 0.00 H new ATOM 0 HE2 PHE A 61 73.800 0.029 6.150 1.00 0.00 H new ATOM 0 HZ PHE A 61 73.494 -0.335 8.565 1.00 0.00 H new ATOM 942 N LYS A 62 70.969 -6.790 4.791 1.00 0.00 N ATOM 943 CA LYS A 62 70.191 -7.879 4.234 1.00 0.00 C ATOM 944 C LYS A 62 68.801 -7.368 3.846 1.00 0.00 C ATOM 945 O LYS A 62 68.426 -6.252 4.215 1.00 0.00 O ATOM 946 CB LYS A 62 70.110 -9.022 5.248 1.00 0.00 C ATOM 947 CG LYS A 62 69.915 -10.384 4.617 1.00 0.00 C ATOM 948 CD LYS A 62 70.044 -11.499 5.637 1.00 0.00 C ATOM 949 CE LYS A 62 70.106 -12.859 4.962 1.00 0.00 C ATOM 950 NZ LYS A 62 71.224 -12.937 3.986 1.00 0.00 N ATOM 0 H LYS A 62 70.543 -6.340 5.601 1.00 0.00 H new ATOM 0 HA LYS A 62 70.672 -8.262 3.334 1.00 0.00 H new ATOM 0 HB2 LYS A 62 71.024 -9.034 5.842 1.00 0.00 H new ATOM 0 HB3 LYS A 62 69.286 -8.829 5.935 1.00 0.00 H new ATOM 0 HG2 LYS A 62 68.932 -10.431 4.149 1.00 0.00 H new ATOM 0 HG3 LYS A 62 70.651 -10.527 3.826 1.00 0.00 H new ATOM 0 HD2 LYS A 62 70.942 -11.346 6.235 1.00 0.00 H new ATOM 0 HD3 LYS A 62 69.196 -11.469 6.322 1.00 0.00 H new ATOM 0 HE2 LYS A 62 70.228 -13.635 5.718 1.00 0.00 H new ATOM 0 HE3 LYS A 62 69.163 -13.056 4.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 71.589 -13.910 3.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 70.881 -12.663 3.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 71.986 -12.292 4.278 1.00 0.00 H new ATOM 964 N GLU A 63 68.048 -8.177 3.101 1.00 0.00 N ATOM 965 CA GLU A 63 66.751 -7.758 2.552 1.00 0.00 C ATOM 966 C GLU A 63 65.791 -7.199 3.605 1.00 0.00 C ATOM 967 O GLU A 63 65.036 -6.267 3.330 1.00 0.00 O ATOM 968 CB GLU A 63 66.074 -8.919 1.814 1.00 0.00 C ATOM 969 CG GLU A 63 65.874 -10.154 2.676 1.00 0.00 C ATOM 970 CD GLU A 63 64.981 -11.190 2.028 1.00 0.00 C ATOM 971 OE1 GLU A 63 65.406 -11.826 1.042 1.00 0.00 O ATOM 972 OE2 GLU A 63 63.847 -11.377 2.500 1.00 0.00 O ATOM 0 H GLU A 63 68.313 -9.132 2.861 1.00 0.00 H new ATOM 0 HA GLU A 63 66.974 -6.948 1.858 1.00 0.00 H new ATOM 0 HB2 GLU A 63 65.105 -8.586 1.441 1.00 0.00 H new ATOM 0 HB3 GLU A 63 66.675 -9.186 0.945 1.00 0.00 H new ATOM 0 HG2 GLU A 63 66.844 -10.602 2.890 1.00 0.00 H new ATOM 0 HG3 GLU A 63 65.442 -9.857 3.632 1.00 0.00 H new ATOM 979 N HIS A 64 65.824 -7.745 4.806 1.00 0.00 N ATOM 980 CA HIS A 64 64.849 -7.362 5.825 1.00 0.00 C ATOM 981 C HIS A 64 65.430 -6.360 6.821 1.00 0.00 C ATOM 982 O HIS A 64 64.804 -6.038 7.832 1.00 0.00 O ATOM 983 CB HIS A 64 64.270 -8.595 6.541 1.00 0.00 C ATOM 984 CG HIS A 64 65.277 -9.532 7.148 1.00 0.00 C ATOM 985 ND1 HIS A 64 65.433 -9.690 8.507 1.00 0.00 N ATOM 986 CD2 HIS A 64 66.143 -10.404 6.573 1.00 0.00 C ATOM 987 CE1 HIS A 64 66.348 -10.612 8.741 1.00 0.00 C ATOM 988 NE2 HIS A 64 66.794 -11.066 7.584 1.00 0.00 N ATOM 0 H HIS A 64 66.503 -8.446 5.103 1.00 0.00 H new ATOM 0 HA HIS A 64 64.027 -6.863 5.311 1.00 0.00 H new ATOM 0 HB2 HIS A 64 63.599 -8.252 7.329 1.00 0.00 H new ATOM 0 HB3 HIS A 64 63.665 -9.155 5.828 1.00 0.00 H new ATOM 0 HD1 HIS A 64 64.921 -9.174 9.222 1.00 0.00 H new ATOM 0 HD2 HIS A 64 66.293 -10.550 5.514 1.00 0.00 H new ATOM 0 HE1 HIS A 64 66.677 -10.940 9.716 1.00 0.00 H new ATOM 997 N GLU A 65 66.610 -5.847 6.509 1.00 0.00 N ATOM 998 CA GLU A 65 67.256 -4.839 7.342 1.00 0.00 C ATOM 999 C GLU A 65 67.087 -3.454 6.728 1.00 0.00 C ATOM 1000 O GLU A 65 67.361 -2.438 7.367 1.00 0.00 O ATOM 1001 CB GLU A 65 68.748 -5.149 7.500 1.00 0.00 C ATOM 1002 CG GLU A 65 69.073 -6.189 8.569 1.00 0.00 C ATOM 1003 CD GLU A 65 68.271 -7.469 8.441 1.00 0.00 C ATOM 1004 OE1 GLU A 65 68.228 -8.051 7.337 1.00 0.00 O ATOM 1005 OE2 GLU A 65 67.662 -7.887 9.449 1.00 0.00 O ATOM 0 H GLU A 65 67.144 -6.112 5.681 1.00 0.00 H new ATOM 0 HA GLU A 65 66.782 -4.856 8.324 1.00 0.00 H new ATOM 0 HB2 GLU A 65 69.136 -5.498 6.543 1.00 0.00 H new ATOM 0 HB3 GLU A 65 69.274 -4.225 7.740 1.00 0.00 H new ATOM 0 HG2 GLU A 65 70.135 -6.430 8.517 1.00 0.00 H new ATOM 0 HG3 GLU A 65 68.892 -5.755 9.552 1.00 0.00 H new ATOM 1012 N LEU A 66 66.624 -3.420 5.486 1.00 0.00 N ATOM 1013 CA LEU A 66 66.523 -2.173 4.744 1.00 0.00 C ATOM 1014 C LEU A 66 65.077 -1.823 4.435 1.00 0.00 C ATOM 1015 O LEU A 66 64.249 -2.705 4.190 1.00 0.00 O ATOM 1016 CB LEU A 66 67.316 -2.273 3.443 1.00 0.00 C ATOM 1017 CG LEU A 66 68.818 -2.486 3.617 1.00 0.00 C ATOM 1018 CD1 LEU A 66 69.482 -2.712 2.269 1.00 0.00 C ATOM 1019 CD2 LEU A 66 69.439 -1.294 4.329 1.00 0.00 C ATOM 0 H LEU A 66 66.312 -4.244 4.971 1.00 0.00 H new ATOM 0 HA LEU A 66 66.938 -1.381 5.368 1.00 0.00 H new ATOM 0 HB2 LEU A 66 66.914 -3.096 2.852 1.00 0.00 H new ATOM 0 HB3 LEU A 66 67.158 -1.361 2.868 1.00 0.00 H new ATOM 0 HG LEU A 66 68.977 -3.374 4.228 1.00 0.00 H new ATOM 0 HD11 LEU A 66 70.552 -2.862 2.411 1.00 0.00 H new ATOM 0 HD12 LEU A 66 69.052 -3.594 1.795 1.00 0.00 H new ATOM 0 HD13 LEU A 66 69.319 -1.842 1.633 1.00 0.00 H new ATOM 0 HD21 LEU A 66 70.510 -1.458 4.447 1.00 0.00 H new ATOM 0 HD22 LEU A 66 69.273 -0.392 3.741 1.00 0.00 H new ATOM 0 HD23 LEU A 66 68.980 -1.177 5.311 1.00 0.00 H new ATOM 1031 N THR A 67 64.780 -0.534 4.452 1.00 0.00 N ATOM 1032 CA THR A 67 63.460 -0.045 4.103 1.00 0.00 C ATOM 1033 C THR A 67 63.583 1.145 3.155 1.00 0.00 C ATOM 1034 O THR A 67 64.219 2.138 3.489 1.00 0.00 O ATOM 1035 CB THR A 67 62.673 0.357 5.367 1.00 0.00 C ATOM 1036 OG1 THR A 67 62.498 -0.791 6.209 1.00 0.00 O ATOM 1037 CG2 THR A 67 61.313 0.930 5.008 1.00 0.00 C ATOM 0 H THR A 67 65.444 0.197 4.707 1.00 0.00 H new ATOM 0 HA THR A 67 62.913 -0.845 3.603 1.00 0.00 H new ATOM 0 HB THR A 67 63.242 1.124 5.893 1.00 0.00 H new ATOM 0 HG1 THR A 67 61.999 -0.534 7.013 1.00 0.00 H new ATOM 0 HG21 THR A 67 60.782 1.204 5.919 1.00 0.00 H new ATOM 0 HG22 THR A 67 61.444 1.814 4.384 1.00 0.00 H new ATOM 0 HG23 THR A 67 60.736 0.183 4.462 1.00 0.00 H new ATOM 1045 N PRO A 68 63.002 1.047 1.946 1.00 0.00 N ATOM 1046 CA PRO A 68 63.071 2.116 0.942 1.00 0.00 C ATOM 1047 C PRO A 68 62.489 3.432 1.450 1.00 0.00 C ATOM 1048 O PRO A 68 61.563 3.442 2.269 1.00 0.00 O ATOM 1049 CB PRO A 68 62.238 1.580 -0.229 1.00 0.00 C ATOM 1050 CG PRO A 68 61.419 0.473 0.343 1.00 0.00 C ATOM 1051 CD PRO A 68 62.237 -0.111 1.457 1.00 0.00 C ATOM 0 HA PRO A 68 64.102 2.344 0.673 1.00 0.00 H new ATOM 0 HB2 PRO A 68 61.604 2.360 -0.650 1.00 0.00 H new ATOM 0 HB3 PRO A 68 62.878 1.220 -1.034 1.00 0.00 H new ATOM 0 HG2 PRO A 68 60.464 0.845 0.713 1.00 0.00 H new ATOM 0 HG3 PRO A 68 61.196 -0.279 -0.414 1.00 0.00 H new ATOM 0 HD2 PRO A 68 61.609 -0.539 2.238 1.00 0.00 H new ATOM 0 HD3 PRO A 68 62.892 -0.907 1.103 1.00 0.00 H new ATOM 1059 N LEU A 69 63.038 4.541 0.970 1.00 0.00 N ATOM 1060 CA LEU A 69 62.568 5.856 1.375 1.00 0.00 C ATOM 1061 C LEU A 69 61.143 6.090 0.887 1.00 0.00 C ATOM 1062 O LEU A 69 60.727 5.553 -0.142 1.00 0.00 O ATOM 1063 CB LEU A 69 63.515 6.945 0.870 1.00 0.00 C ATOM 1064 CG LEU A 69 64.907 6.910 1.505 1.00 0.00 C ATOM 1065 CD1 LEU A 69 65.789 8.006 0.935 1.00 0.00 C ATOM 1066 CD2 LEU A 69 64.803 7.042 3.019 1.00 0.00 C ATOM 0 H LEU A 69 63.808 4.554 0.301 1.00 0.00 H new ATOM 0 HA LEU A 69 62.559 5.901 2.464 1.00 0.00 H new ATOM 0 HB2 LEU A 69 63.618 6.848 -0.211 1.00 0.00 H new ATOM 0 HB3 LEU A 69 63.065 7.919 1.061 1.00 0.00 H new ATOM 0 HG LEU A 69 65.365 5.949 1.270 1.00 0.00 H new ATOM 0 HD11 LEU A 69 66.773 7.961 1.402 1.00 0.00 H new ATOM 0 HD12 LEU A 69 65.891 7.868 -0.141 1.00 0.00 H new ATOM 0 HD13 LEU A 69 65.337 8.978 1.135 1.00 0.00 H new ATOM 0 HD21 LEU A 69 65.801 7.015 3.456 1.00 0.00 H new ATOM 0 HD22 LEU A 69 64.322 7.988 3.270 1.00 0.00 H new ATOM 0 HD23 LEU A 69 64.211 6.218 3.416 1.00 0.00 H new