USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=12 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 103:sc= 0.0207 USER MOD Single : A 11 SER OG : rot 32:sc= 0.116 USER MOD Single : A 12 TYR OH : rot -79:sc= 0.25 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= 1.1 K(o=1.1,f=-5!) USER MOD Single : A 43 HIS : no HD1:sc= -0.318 X(o=-0.32,f=-0.15) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 4:sc= 0.11 USER MOD Single : A 52 SER OG : rot 35:sc= 0.127 USER MOD Single : A 55 THR OG1 : rot 88:sc= 1.22 USER MOD Single : A 59 THR OG1 : rot -79:sc= 0.608 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 160:sc= 1.04 (180deg=-0.705) USER MOD Single : A 64 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 11 64.906 -7.734 -4.476 1.00 0.00 N ATOM 164 CA SER A 11 63.794 -6.831 -4.757 1.00 0.00 C ATOM 165 C SER A 11 64.216 -5.366 -4.633 1.00 0.00 C ATOM 166 O SER A 11 63.452 -4.462 -4.969 1.00 0.00 O ATOM 167 CB SER A 11 62.632 -7.123 -3.811 1.00 0.00 C ATOM 168 OG SER A 11 62.242 -8.485 -3.891 1.00 0.00 O ATOM 0 HA SER A 11 63.476 -7.001 -5.785 1.00 0.00 H new ATOM 0 HB2 SER A 11 62.922 -6.883 -2.788 1.00 0.00 H new ATOM 0 HB3 SER A 11 61.786 -6.483 -4.060 1.00 0.00 H new ATOM 0 HG SER A 11 63.024 -9.037 -4.100 1.00 0.00 H new ATOM 174 N TYR A 12 65.428 -5.136 -4.141 1.00 0.00 N ATOM 175 CA TYR A 12 65.959 -3.782 -4.045 1.00 0.00 C ATOM 176 C TYR A 12 66.840 -3.476 -5.250 1.00 0.00 C ATOM 177 O TYR A 12 67.947 -4.004 -5.368 1.00 0.00 O ATOM 178 CB TYR A 12 66.761 -3.598 -2.754 1.00 0.00 C ATOM 179 CG TYR A 12 65.930 -3.690 -1.494 1.00 0.00 C ATOM 180 CD1 TYR A 12 65.260 -2.580 -1.001 1.00 0.00 C ATOM 181 CD2 TYR A 12 65.820 -4.885 -0.797 1.00 0.00 C ATOM 182 CE1 TYR A 12 64.503 -2.659 0.151 1.00 0.00 C ATOM 183 CE2 TYR A 12 65.065 -4.974 0.357 1.00 0.00 C ATOM 184 CZ TYR A 12 64.409 -3.858 0.827 1.00 0.00 C ATOM 185 OH TYR A 12 63.653 -3.936 1.972 1.00 0.00 O ATOM 0 H TYR A 12 66.058 -5.864 -3.804 1.00 0.00 H new ATOM 0 HA TYR A 12 65.118 -3.089 -4.030 1.00 0.00 H new ATOM 0 HB2 TYR A 12 67.546 -4.354 -2.715 1.00 0.00 H new ATOM 0 HB3 TYR A 12 67.255 -2.627 -2.781 1.00 0.00 H new ATOM 0 HD1 TYR A 12 65.332 -1.639 -1.526 1.00 0.00 H new ATOM 0 HD2 TYR A 12 66.334 -5.761 -1.163 1.00 0.00 H new ATOM 0 HE1 TYR A 12 63.987 -1.786 0.521 1.00 0.00 H new ATOM 0 HE2 TYR A 12 64.990 -5.912 0.887 1.00 0.00 H new ATOM 0 HH TYR A 12 64.162 -3.570 2.725 1.00 0.00 H new ATOM 195 N PRO A 13 66.352 -2.636 -6.169 1.00 0.00 N ATOM 196 CA PRO A 13 67.090 -2.263 -7.376 1.00 0.00 C ATOM 197 C PRO A 13 68.281 -1.361 -7.067 1.00 0.00 C ATOM 198 O PRO A 13 68.258 -0.586 -6.108 1.00 0.00 O ATOM 199 CB PRO A 13 66.059 -1.504 -8.224 1.00 0.00 C ATOM 200 CG PRO A 13 64.740 -1.738 -7.564 1.00 0.00 C ATOM 201 CD PRO A 13 65.042 -1.984 -6.115 1.00 0.00 C ATOM 0 HA PRO A 13 67.506 -3.137 -7.876 1.00 0.00 H new ATOM 0 HB2 PRO A 13 66.293 -0.440 -8.265 1.00 0.00 H new ATOM 0 HB3 PRO A 13 66.053 -1.869 -9.251 1.00 0.00 H new ATOM 0 HG2 PRO A 13 64.084 -0.876 -7.685 1.00 0.00 H new ATOM 0 HG3 PRO A 13 64.228 -2.592 -8.007 1.00 0.00 H new ATOM 0 HD2 PRO A 13 65.074 -1.056 -5.544 1.00 0.00 H new ATOM 0 HD3 PRO A 13 64.291 -2.620 -5.647 1.00 0.00 H new ATOM 209 N VAL A 14 69.320 -1.472 -7.883 1.00 0.00 N ATOM 210 CA VAL A 14 70.501 -0.636 -7.733 1.00 0.00 C ATOM 211 C VAL A 14 70.152 0.818 -8.026 1.00 0.00 C ATOM 212 O VAL A 14 69.801 1.166 -9.156 1.00 0.00 O ATOM 213 CB VAL A 14 71.644 -1.095 -8.667 1.00 0.00 C ATOM 214 CG1 VAL A 14 72.855 -0.186 -8.524 1.00 0.00 C ATOM 215 CG2 VAL A 14 72.025 -2.537 -8.373 1.00 0.00 C ATOM 0 H VAL A 14 69.368 -2.135 -8.657 1.00 0.00 H new ATOM 0 HA VAL A 14 70.846 -0.731 -6.703 1.00 0.00 H new ATOM 0 HB VAL A 14 71.289 -1.033 -9.696 1.00 0.00 H new ATOM 0 HG11 VAL A 14 73.647 -0.528 -9.190 1.00 0.00 H new ATOM 0 HG12 VAL A 14 72.576 0.835 -8.785 1.00 0.00 H new ATOM 0 HG13 VAL A 14 73.211 -0.213 -7.494 1.00 0.00 H new ATOM 0 HG21 VAL A 14 72.831 -2.844 -9.040 1.00 0.00 H new ATOM 0 HG22 VAL A 14 72.358 -2.622 -7.338 1.00 0.00 H new ATOM 0 HG23 VAL A 14 71.160 -3.181 -8.530 1.00 0.00 H new ATOM 225 N GLY A 15 70.234 1.656 -7.006 1.00 0.00 N ATOM 226 CA GLY A 15 69.864 3.047 -7.160 1.00 0.00 C ATOM 227 C GLY A 15 68.715 3.432 -6.253 1.00 0.00 C ATOM 228 O GLY A 15 68.346 4.603 -6.165 1.00 0.00 O ATOM 0 H GLY A 15 70.551 1.398 -6.072 1.00 0.00 H new ATOM 0 HA2 GLY A 15 70.726 3.678 -6.941 1.00 0.00 H new ATOM 0 HA3 GLY A 15 69.586 3.236 -8.197 1.00 0.00 H new ATOM 232 N LEU A 16 68.143 2.448 -5.578 1.00 0.00 N ATOM 233 CA LEU A 16 67.042 2.703 -4.664 1.00 0.00 C ATOM 234 C LEU A 16 67.569 3.130 -3.303 1.00 0.00 C ATOM 235 O LEU A 16 68.415 2.453 -2.713 1.00 0.00 O ATOM 236 CB LEU A 16 66.164 1.458 -4.518 1.00 0.00 C ATOM 237 CG LEU A 16 64.963 1.613 -3.580 1.00 0.00 C ATOM 238 CD1 LEU A 16 63.997 2.658 -4.117 1.00 0.00 C ATOM 239 CD2 LEU A 16 64.256 0.279 -3.392 1.00 0.00 C ATOM 0 H LEU A 16 68.422 1.469 -5.645 1.00 0.00 H new ATOM 0 HA LEU A 16 66.437 3.511 -5.076 1.00 0.00 H new ATOM 0 HB2 LEU A 16 65.799 1.172 -5.505 1.00 0.00 H new ATOM 0 HB3 LEU A 16 66.783 0.637 -4.157 1.00 0.00 H new ATOM 0 HG LEU A 16 65.327 1.949 -2.609 1.00 0.00 H new ATOM 0 HD11 LEU A 16 63.150 2.754 -3.437 1.00 0.00 H new ATOM 0 HD12 LEU A 16 64.508 3.618 -4.199 1.00 0.00 H new ATOM 0 HD13 LEU A 16 63.640 2.352 -5.100 1.00 0.00 H new ATOM 0 HD21 LEU A 16 63.406 0.409 -2.723 1.00 0.00 H new ATOM 0 HD22 LEU A 16 63.905 -0.086 -4.357 1.00 0.00 H new ATOM 0 HD23 LEU A 16 64.950 -0.443 -2.961 1.00 0.00 H new ATOM 251 N ALA A 17 67.094 4.271 -2.833 1.00 0.00 N ATOM 252 CA ALA A 17 67.437 4.758 -1.507 1.00 0.00 C ATOM 253 C ALA A 17 66.622 4.039 -0.436 1.00 0.00 C ATOM 254 O ALA A 17 65.396 3.917 -0.543 1.00 0.00 O ATOM 255 CB ALA A 17 67.216 6.261 -1.423 1.00 0.00 C ATOM 0 H ALA A 17 66.465 4.882 -3.354 1.00 0.00 H new ATOM 0 HA ALA A 17 68.492 4.549 -1.328 1.00 0.00 H new ATOM 0 HB1 ALA A 17 67.477 6.612 -0.425 1.00 0.00 H new ATOM 0 HB2 ALA A 17 67.844 6.763 -2.159 1.00 0.00 H new ATOM 0 HB3 ALA A 17 66.169 6.487 -1.625 1.00 0.00 H new ATOM 261 N VAL A 18 67.314 3.558 0.584 1.00 0.00 N ATOM 262 CA VAL A 18 66.690 2.832 1.680 1.00 0.00 C ATOM 263 C VAL A 18 67.210 3.353 3.018 1.00 0.00 C ATOM 264 O VAL A 18 68.259 3.993 3.074 1.00 0.00 O ATOM 265 CB VAL A 18 66.969 1.310 1.588 1.00 0.00 C ATOM 266 CG1 VAL A 18 66.419 0.723 0.294 1.00 0.00 C ATOM 267 CG2 VAL A 18 68.460 1.024 1.704 1.00 0.00 C ATOM 0 H VAL A 18 68.325 3.660 0.676 1.00 0.00 H new ATOM 0 HA VAL A 18 65.614 2.993 1.608 1.00 0.00 H new ATOM 0 HB VAL A 18 66.456 0.832 2.423 1.00 0.00 H new ATOM 0 HG11 VAL A 18 66.631 -0.346 0.260 1.00 0.00 H new ATOM 0 HG12 VAL A 18 65.341 0.881 0.252 1.00 0.00 H new ATOM 0 HG13 VAL A 18 66.891 1.214 -0.557 1.00 0.00 H new ATOM 0 HG21 VAL A 18 68.631 -0.050 1.637 1.00 0.00 H new ATOM 0 HG22 VAL A 18 68.991 1.527 0.896 1.00 0.00 H new ATOM 0 HG23 VAL A 18 68.827 1.390 2.663 1.00 0.00 H new ATOM 277 N GLU A 19 66.475 3.095 4.088 1.00 0.00 N ATOM 278 CA GLU A 19 66.931 3.462 5.418 1.00 0.00 C ATOM 279 C GLU A 19 67.221 2.212 6.240 1.00 0.00 C ATOM 280 O GLU A 19 66.585 1.171 6.053 1.00 0.00 O ATOM 281 CB GLU A 19 65.902 4.347 6.133 1.00 0.00 C ATOM 282 CG GLU A 19 64.544 3.697 6.337 1.00 0.00 C ATOM 283 CD GLU A 19 63.622 4.551 7.183 1.00 0.00 C ATOM 284 OE1 GLU A 19 62.990 5.476 6.636 1.00 0.00 O ATOM 285 OE2 GLU A 19 63.535 4.307 8.406 1.00 0.00 O ATOM 0 H GLU A 19 65.565 2.635 4.062 1.00 0.00 H new ATOM 0 HA GLU A 19 67.851 4.037 5.313 1.00 0.00 H new ATOM 0 HB2 GLU A 19 66.302 4.635 7.105 1.00 0.00 H new ATOM 0 HB3 GLU A 19 65.769 5.264 5.559 1.00 0.00 H new ATOM 0 HG2 GLU A 19 64.080 3.516 5.367 1.00 0.00 H new ATOM 0 HG3 GLU A 19 64.676 2.726 6.814 1.00 0.00 H new ATOM 292 N ILE A 20 68.194 2.316 7.132 1.00 0.00 N ATOM 293 CA ILE A 20 68.568 1.202 7.993 1.00 0.00 C ATOM 294 C ILE A 20 67.628 1.136 9.192 1.00 0.00 C ATOM 295 O ILE A 20 67.337 2.158 9.817 1.00 0.00 O ATOM 296 CB ILE A 20 70.035 1.312 8.491 1.00 0.00 C ATOM 297 CG1 ILE A 20 71.029 1.258 7.320 1.00 0.00 C ATOM 298 CG2 ILE A 20 70.349 0.202 9.485 1.00 0.00 C ATOM 299 CD1 ILE A 20 71.159 2.552 6.547 1.00 0.00 C ATOM 0 H ILE A 20 68.742 3.164 7.280 1.00 0.00 H new ATOM 0 HA ILE A 20 68.486 0.291 7.400 1.00 0.00 H new ATOM 0 HB ILE A 20 70.141 2.277 8.988 1.00 0.00 H new ATOM 0 HG12 ILE A 20 72.010 0.980 7.705 1.00 0.00 H new ATOM 0 HG13 ILE A 20 70.720 0.469 6.634 1.00 0.00 H new ATOM 0 HG21 ILE A 20 71.381 0.297 9.822 1.00 0.00 H new ATOM 0 HG22 ILE A 20 69.679 0.280 10.341 1.00 0.00 H new ATOM 0 HG23 ILE A 20 70.212 -0.767 9.004 1.00 0.00 H new ATOM 0 HD11 ILE A 20 71.880 2.423 5.740 1.00 0.00 H new ATOM 0 HD12 ILE A 20 70.190 2.824 6.128 1.00 0.00 H new ATOM 0 HD13 ILE A 20 71.500 3.342 7.216 1.00 0.00 H new ATOM 499 N ARG A 34 69.858 5.650 9.406 1.00 0.00 N ATOM 500 CA ARG A 34 70.400 6.576 8.422 1.00 0.00 C ATOM 501 C ARG A 34 69.893 6.222 7.031 1.00 0.00 C ATOM 502 O ARG A 34 69.229 5.199 6.848 1.00 0.00 O ATOM 503 CB ARG A 34 71.932 6.582 8.438 1.00 0.00 C ATOM 504 CG ARG A 34 72.524 6.998 9.773 1.00 0.00 C ATOM 505 CD ARG A 34 73.972 7.438 9.630 1.00 0.00 C ATOM 506 NE ARG A 34 74.791 6.447 8.937 1.00 0.00 N ATOM 507 CZ ARG A 34 76.090 6.265 9.164 1.00 0.00 C ATOM 508 NH1 ARG A 34 76.718 6.969 10.096 1.00 0.00 N ATOM 509 NH2 ARG A 34 76.760 5.374 8.455 1.00 0.00 N ATOM 0 HA ARG A 34 70.059 7.577 8.685 1.00 0.00 H new ATOM 0 HB2 ARG A 34 72.294 5.586 8.184 1.00 0.00 H new ATOM 0 HB3 ARG A 34 72.293 7.259 7.663 1.00 0.00 H new ATOM 0 HG2 ARG A 34 71.935 7.813 10.195 1.00 0.00 H new ATOM 0 HG3 ARG A 34 72.464 6.165 10.474 1.00 0.00 H new ATOM 0 HD2 ARG A 34 74.010 8.381 9.085 1.00 0.00 H new ATOM 0 HD3 ARG A 34 74.391 7.624 10.619 1.00 0.00 H new ATOM 0 HE ARG A 34 74.340 5.859 8.236 1.00 0.00 H new ATOM 0 HH11 ARG A 34 76.205 7.658 10.647 1.00 0.00 H new ATOM 0 HH12 ARG A 34 77.714 6.822 10.262 1.00 0.00 H new ATOM 0 HH21 ARG A 34 76.282 4.829 7.737 1.00 0.00 H new ATOM 0 HH22 ARG A 34 77.755 5.231 8.625 1.00 0.00 H new ATOM 523 N LYS A 35 70.210 7.068 6.064 1.00 0.00 N ATOM 524 CA LYS A 35 69.769 6.871 4.696 1.00 0.00 C ATOM 525 C LYS A 35 70.923 6.395 3.828 1.00 0.00 C ATOM 526 O LYS A 35 72.031 6.933 3.898 1.00 0.00 O ATOM 527 CB LYS A 35 69.200 8.180 4.136 1.00 0.00 C ATOM 528 CG LYS A 35 68.803 8.107 2.671 1.00 0.00 C ATOM 529 CD LYS A 35 68.448 9.481 2.127 1.00 0.00 C ATOM 530 CE LYS A 35 68.222 9.445 0.623 1.00 0.00 C ATOM 531 NZ LYS A 35 67.990 10.801 0.060 1.00 0.00 N ATOM 0 H LYS A 35 70.776 7.904 6.205 1.00 0.00 H new ATOM 0 HA LYS A 35 68.990 6.109 4.688 1.00 0.00 H new ATOM 0 HB2 LYS A 35 68.328 8.466 4.724 1.00 0.00 H new ATOM 0 HB3 LYS A 35 69.941 8.969 4.262 1.00 0.00 H new ATOM 0 HG2 LYS A 35 69.623 7.684 2.090 1.00 0.00 H new ATOM 0 HG3 LYS A 35 67.951 7.436 2.556 1.00 0.00 H new ATOM 0 HD2 LYS A 35 67.549 9.848 2.622 1.00 0.00 H new ATOM 0 HD3 LYS A 35 69.249 10.183 2.359 1.00 0.00 H new ATOM 0 HE2 LYS A 35 69.088 8.995 0.137 1.00 0.00 H new ATOM 0 HE3 LYS A 35 67.365 8.809 0.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 67.841 10.730 -0.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 67.149 11.222 0.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 68.818 11.401 0.249 1.00 0.00 H new ATOM 545 N GLY A 36 70.657 5.388 3.018 1.00 0.00 N ATOM 546 CA GLY A 36 71.651 4.887 2.099 1.00 0.00 C ATOM 547 C GLY A 36 71.045 4.554 0.756 1.00 0.00 C ATOM 548 O GLY A 36 69.830 4.630 0.586 1.00 0.00 O ATOM 0 H GLY A 36 69.760 4.904 2.981 1.00 0.00 H new ATOM 0 HA2 GLY A 36 72.437 5.631 1.970 1.00 0.00 H new ATOM 0 HA3 GLY A 36 72.120 3.997 2.518 1.00 0.00 H new ATOM 552 N LYS A 37 71.880 4.197 -0.204 1.00 0.00 N ATOM 553 CA LYS A 37 71.394 3.813 -1.521 1.00 0.00 C ATOM 554 C LYS A 37 72.004 2.483 -1.954 1.00 0.00 C ATOM 555 O LYS A 37 73.204 2.261 -1.777 1.00 0.00 O ATOM 556 CB LYS A 37 71.728 4.895 -2.548 1.00 0.00 C ATOM 557 CG LYS A 37 71.042 4.686 -3.886 1.00 0.00 C ATOM 558 CD LYS A 37 71.615 5.582 -4.968 1.00 0.00 C ATOM 559 CE LYS A 37 71.507 7.054 -4.611 1.00 0.00 C ATOM 560 NZ LYS A 37 72.167 7.913 -5.629 1.00 0.00 N ATOM 0 H LYS A 37 72.894 4.164 -0.099 1.00 0.00 H new ATOM 0 HA LYS A 37 70.311 3.699 -1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 37 71.440 5.867 -2.148 1.00 0.00 H new ATOM 0 HB3 LYS A 37 72.807 4.920 -2.701 1.00 0.00 H new ATOM 0 HG2 LYS A 37 71.146 3.643 -4.187 1.00 0.00 H new ATOM 0 HG3 LYS A 37 69.975 4.883 -3.780 1.00 0.00 H new ATOM 0 HD2 LYS A 37 72.662 5.326 -5.133 1.00 0.00 H new ATOM 0 HD3 LYS A 37 71.090 5.398 -5.905 1.00 0.00 H new ATOM 0 HE2 LYS A 37 70.457 7.332 -4.525 1.00 0.00 H new ATOM 0 HE3 LYS A 37 71.963 7.227 -3.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 72.074 8.912 -5.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 73.175 7.664 -5.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 71.715 7.765 -6.554 1.00 0.00 H new ATOM 574 N ILE A 38 71.170 1.603 -2.502 1.00 0.00 N ATOM 575 CA ILE A 38 71.629 0.326 -3.043 1.00 0.00 C ATOM 576 C ILE A 38 72.591 0.569 -4.198 1.00 0.00 C ATOM 577 O ILE A 38 72.240 1.246 -5.164 1.00 0.00 O ATOM 578 CB ILE A 38 70.447 -0.531 -3.559 1.00 0.00 C ATOM 579 CG1 ILE A 38 69.390 -0.723 -2.467 1.00 0.00 C ATOM 580 CG2 ILE A 38 70.944 -1.882 -4.059 1.00 0.00 C ATOM 581 CD1 ILE A 38 69.902 -1.452 -1.247 1.00 0.00 C ATOM 0 H ILE A 38 70.164 1.753 -2.584 1.00 0.00 H new ATOM 0 HA ILE A 38 72.128 -0.211 -2.236 1.00 0.00 H new ATOM 0 HB ILE A 38 69.984 0.000 -4.391 1.00 0.00 H new ATOM 0 HG12 ILE A 38 69.012 0.253 -2.164 1.00 0.00 H new ATOM 0 HG13 ILE A 38 68.547 -1.276 -2.883 1.00 0.00 H new ATOM 0 HG21 ILE A 38 70.099 -2.470 -4.418 1.00 0.00 H new ATOM 0 HG22 ILE A 38 71.652 -1.730 -4.873 1.00 0.00 H new ATOM 0 HG23 ILE A 38 71.436 -2.413 -3.244 1.00 0.00 H new ATOM 0 HD11 ILE A 38 69.098 -1.550 -0.518 1.00 0.00 H new ATOM 0 HD12 ILE A 38 70.253 -2.443 -1.536 1.00 0.00 H new ATOM 0 HD13 ILE A 38 70.725 -0.890 -0.806 1.00 0.00 H new ATOM 593 N ILE A 39 73.800 0.030 -4.105 1.00 0.00 N ATOM 594 CA ILE A 39 74.791 0.251 -5.151 1.00 0.00 C ATOM 595 C ILE A 39 75.202 -1.045 -5.831 1.00 0.00 C ATOM 596 O ILE A 39 75.748 -1.021 -6.934 1.00 0.00 O ATOM 597 CB ILE A 39 76.050 0.980 -4.629 1.00 0.00 C ATOM 598 CG1 ILE A 39 76.557 0.342 -3.334 1.00 0.00 C ATOM 599 CG2 ILE A 39 75.752 2.457 -4.424 1.00 0.00 C ATOM 600 CD1 ILE A 39 77.878 0.903 -2.850 1.00 0.00 C ATOM 0 H ILE A 39 74.115 -0.554 -3.330 1.00 0.00 H new ATOM 0 HA ILE A 39 74.303 0.893 -5.884 1.00 0.00 H new ATOM 0 HB ILE A 39 76.838 0.884 -5.376 1.00 0.00 H new ATOM 0 HG12 ILE A 39 75.807 0.480 -2.555 1.00 0.00 H new ATOM 0 HG13 ILE A 39 76.664 -0.732 -3.487 1.00 0.00 H new ATOM 0 HG21 ILE A 39 76.646 2.961 -4.056 1.00 0.00 H new ATOM 0 HG22 ILE A 39 75.449 2.902 -5.372 1.00 0.00 H new ATOM 0 HG23 ILE A 39 74.948 2.568 -3.697 1.00 0.00 H new ATOM 0 HD11 ILE A 39 78.171 0.401 -1.928 1.00 0.00 H new ATOM 0 HD12 ILE A 39 78.642 0.741 -3.610 1.00 0.00 H new ATOM 0 HD13 ILE A 39 77.773 1.972 -2.663 1.00 0.00 H new ATOM 612 N GLU A 40 74.931 -2.176 -5.193 1.00 0.00 N ATOM 613 CA GLU A 40 75.273 -3.463 -5.777 1.00 0.00 C ATOM 614 C GLU A 40 74.493 -4.584 -5.103 1.00 0.00 C ATOM 615 O GLU A 40 74.012 -4.432 -3.977 1.00 0.00 O ATOM 616 CB GLU A 40 76.782 -3.719 -5.663 1.00 0.00 C ATOM 617 CG GLU A 40 77.261 -4.934 -6.441 1.00 0.00 C ATOM 618 CD GLU A 40 76.829 -4.902 -7.893 1.00 0.00 C ATOM 619 OE1 GLU A 40 77.551 -4.308 -8.719 1.00 0.00 O ATOM 620 OE2 GLU A 40 75.760 -5.470 -8.213 1.00 0.00 O ATOM 0 H GLU A 40 74.480 -2.228 -4.280 1.00 0.00 H new ATOM 0 HA GLU A 40 75.002 -3.443 -6.833 1.00 0.00 H new ATOM 0 HB2 GLU A 40 77.318 -2.838 -6.017 1.00 0.00 H new ATOM 0 HB3 GLU A 40 77.040 -3.848 -4.612 1.00 0.00 H new ATOM 0 HG2 GLU A 40 78.348 -4.988 -6.390 1.00 0.00 H new ATOM 0 HG3 GLU A 40 76.875 -5.838 -5.970 1.00 0.00 H new ATOM 627 N HIS A 41 74.355 -5.698 -5.808 1.00 0.00 N ATOM 628 CA HIS A 41 73.717 -6.884 -5.263 1.00 0.00 C ATOM 629 C HIS A 41 74.774 -7.893 -4.856 1.00 0.00 C ATOM 630 O HIS A 41 75.672 -8.210 -5.635 1.00 0.00 O ATOM 631 CB HIS A 41 72.771 -7.520 -6.285 1.00 0.00 C ATOM 632 CG HIS A 41 71.581 -6.680 -6.618 1.00 0.00 C ATOM 633 ND1 HIS A 41 71.149 -6.462 -7.909 1.00 0.00 N ATOM 634 CD2 HIS A 41 70.712 -6.024 -5.818 1.00 0.00 C ATOM 635 CE1 HIS A 41 70.066 -5.711 -7.886 1.00 0.00 C ATOM 636 NE2 HIS A 41 69.780 -5.433 -6.631 1.00 0.00 N ATOM 0 H HIS A 41 74.681 -5.803 -6.769 1.00 0.00 H new ATOM 0 HA HIS A 41 73.134 -6.587 -4.391 1.00 0.00 H new ATOM 0 HB2 HIS A 41 73.326 -7.724 -7.201 1.00 0.00 H new ATOM 0 HB3 HIS A 41 72.428 -8.480 -5.899 1.00 0.00 H new ATOM 0 HD2 HIS A 41 70.745 -5.975 -4.740 1.00 0.00 H new ATOM 0 HE1 HIS A 41 69.508 -5.380 -8.749 1.00 0.00 H new ATOM 0 HE2 HIS A 41 68.992 -4.869 -6.315 1.00 0.00 H new ATOM 645 N LEU A 42 74.672 -8.388 -3.641 1.00 0.00 N ATOM 646 CA LEU A 42 75.610 -9.376 -3.145 1.00 0.00 C ATOM 647 C LEU A 42 74.964 -10.747 -3.162 1.00 0.00 C ATOM 648 O LEU A 42 73.743 -10.858 -3.196 1.00 0.00 O ATOM 649 CB LEU A 42 76.054 -9.034 -1.720 1.00 0.00 C ATOM 650 CG LEU A 42 76.839 -7.732 -1.570 1.00 0.00 C ATOM 651 CD1 LEU A 42 77.130 -7.461 -0.102 1.00 0.00 C ATOM 652 CD2 LEU A 42 78.133 -7.799 -2.367 1.00 0.00 C ATOM 0 H LEU A 42 73.946 -8.122 -2.975 1.00 0.00 H new ATOM 0 HA LEU A 42 76.487 -9.376 -3.792 1.00 0.00 H new ATOM 0 HB2 LEU A 42 75.169 -8.979 -1.086 1.00 0.00 H new ATOM 0 HB3 LEU A 42 76.667 -9.853 -1.343 1.00 0.00 H new ATOM 0 HG LEU A 42 76.236 -6.913 -1.962 1.00 0.00 H new ATOM 0 HD11 LEU A 42 77.690 -6.531 -0.008 1.00 0.00 H new ATOM 0 HD12 LEU A 42 76.191 -7.377 0.445 1.00 0.00 H new ATOM 0 HD13 LEU A 42 77.718 -8.281 0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 42 78.681 -6.864 -2.250 1.00 0.00 H new ATOM 0 HD22 LEU A 42 78.743 -8.625 -2.002 1.00 0.00 H new ATOM 0 HD23 LEU A 42 77.903 -7.956 -3.421 1.00 0.00 H new ATOM 664 N HIS A 43 75.778 -11.784 -3.163 1.00 0.00 N ATOM 665 CA HIS A 43 75.267 -13.136 -3.038 1.00 0.00 C ATOM 666 C HIS A 43 75.853 -13.786 -1.791 1.00 0.00 C ATOM 667 O HIS A 43 76.836 -14.523 -1.848 1.00 0.00 O ATOM 668 CB HIS A 43 75.529 -13.972 -4.309 1.00 0.00 C ATOM 669 CG HIS A 43 76.957 -14.012 -4.780 1.00 0.00 C ATOM 670 ND1 HIS A 43 77.515 -13.041 -5.587 1.00 0.00 N ATOM 671 CD2 HIS A 43 77.932 -14.931 -4.579 1.00 0.00 C ATOM 672 CE1 HIS A 43 78.766 -13.362 -5.860 1.00 0.00 C ATOM 673 NE2 HIS A 43 79.044 -14.503 -5.262 1.00 0.00 N ATOM 0 H HIS A 43 76.792 -11.718 -3.249 1.00 0.00 H new ATOM 0 HA HIS A 43 74.183 -13.093 -2.929 1.00 0.00 H new ATOM 0 HB2 HIS A 43 75.198 -14.994 -4.124 1.00 0.00 H new ATOM 0 HB3 HIS A 43 74.911 -13.577 -5.115 1.00 0.00 H new ATOM 0 HD2 HIS A 43 77.850 -15.833 -3.991 1.00 0.00 H new ATOM 0 HE1 HIS A 43 79.447 -12.787 -6.470 1.00 0.00 H new ATOM 0 HE2 HIS A 43 79.940 -14.989 -5.300 1.00 0.00 H new ATOM 682 N SER A 44 75.255 -13.468 -0.657 1.00 0.00 N ATOM 683 CA SER A 44 75.747 -13.932 0.622 1.00 0.00 C ATOM 684 C SER A 44 74.579 -14.286 1.533 1.00 0.00 C ATOM 685 O SER A 44 73.501 -13.703 1.437 1.00 0.00 O ATOM 686 CB SER A 44 76.642 -12.862 1.263 1.00 0.00 C ATOM 687 OG SER A 44 77.098 -13.262 2.545 1.00 0.00 O ATOM 0 H SER A 44 74.420 -12.885 -0.599 1.00 0.00 H new ATOM 0 HA SER A 44 76.346 -14.830 0.471 1.00 0.00 H new ATOM 0 HB2 SER A 44 77.498 -12.667 0.616 1.00 0.00 H new ATOM 0 HB3 SER A 44 76.088 -11.927 1.349 1.00 0.00 H new ATOM 0 HG SER A 44 77.666 -12.559 2.924 1.00 0.00 H new ATOM 693 N ALA A 45 74.806 -15.238 2.422 1.00 0.00 N ATOM 694 CA ALA A 45 73.756 -15.737 3.294 1.00 0.00 C ATOM 695 C ALA A 45 73.461 -14.733 4.394 1.00 0.00 C ATOM 696 O ALA A 45 72.354 -14.682 4.933 1.00 0.00 O ATOM 697 CB ALA A 45 74.159 -17.077 3.893 1.00 0.00 C ATOM 0 H ALA A 45 75.713 -15.683 2.559 1.00 0.00 H new ATOM 0 HA ALA A 45 72.851 -15.879 2.703 1.00 0.00 H new ATOM 0 HB1 ALA A 45 73.363 -17.439 4.544 1.00 0.00 H new ATOM 0 HB2 ALA A 45 74.329 -17.797 3.093 1.00 0.00 H new ATOM 0 HB3 ALA A 45 75.074 -16.956 4.472 1.00 0.00 H new ATOM 703 N THR A 46 74.457 -13.927 4.716 1.00 0.00 N ATOM 704 CA THR A 46 74.310 -12.933 5.760 1.00 0.00 C ATOM 705 C THR A 46 73.839 -11.600 5.191 1.00 0.00 C ATOM 706 O THR A 46 72.947 -10.962 5.749 1.00 0.00 O ATOM 707 CB THR A 46 75.626 -12.737 6.538 1.00 0.00 C ATOM 708 OG1 THR A 46 76.734 -12.685 5.628 1.00 0.00 O ATOM 709 CG2 THR A 46 75.839 -13.862 7.536 1.00 0.00 C ATOM 0 H THR A 46 75.374 -13.942 4.270 1.00 0.00 H new ATOM 0 HA THR A 46 73.552 -13.303 6.451 1.00 0.00 H new ATOM 0 HB THR A 46 75.560 -11.796 7.084 1.00 0.00 H new ATOM 0 HG1 THR A 46 77.024 -11.755 5.518 1.00 0.00 H new ATOM 0 HG21 THR A 46 76.774 -13.701 8.072 1.00 0.00 H new ATOM 0 HG22 THR A 46 75.012 -13.880 8.246 1.00 0.00 H new ATOM 0 HG23 THR A 46 75.884 -14.814 7.007 1.00 0.00 H new ATOM 717 N TYR A 47 74.421 -11.192 4.067 1.00 0.00 N ATOM 718 CA TYR A 47 74.125 -9.881 3.487 1.00 0.00 C ATOM 719 C TYR A 47 74.034 -9.975 1.967 1.00 0.00 C ATOM 720 O TYR A 47 75.002 -10.350 1.313 1.00 0.00 O ATOM 721 CB TYR A 47 75.215 -8.868 3.873 1.00 0.00 C ATOM 722 CG TYR A 47 75.491 -8.777 5.364 1.00 0.00 C ATOM 723 CD1 TYR A 47 74.491 -8.402 6.255 1.00 0.00 C ATOM 724 CD2 TYR A 47 76.750 -9.067 5.880 1.00 0.00 C ATOM 725 CE1 TYR A 47 74.735 -8.317 7.612 1.00 0.00 C ATOM 726 CE2 TYR A 47 77.003 -8.983 7.237 1.00 0.00 C ATOM 727 CZ TYR A 47 75.992 -8.608 8.098 1.00 0.00 C ATOM 728 OH TYR A 47 76.240 -8.523 9.451 1.00 0.00 O ATOM 0 H TYR A 47 75.097 -11.745 3.540 1.00 0.00 H new ATOM 0 HA TYR A 47 73.166 -9.545 3.880 1.00 0.00 H new ATOM 0 HB2 TYR A 47 76.139 -9.135 3.361 1.00 0.00 H new ATOM 0 HB3 TYR A 47 74.923 -7.883 3.510 1.00 0.00 H new ATOM 0 HD1 TYR A 47 73.505 -8.173 5.879 1.00 0.00 H new ATOM 0 HD2 TYR A 47 77.543 -9.363 5.209 1.00 0.00 H new ATOM 0 HE1 TYR A 47 73.946 -8.024 8.288 1.00 0.00 H new ATOM 0 HE2 TYR A 47 77.987 -9.210 7.621 1.00 0.00 H new ATOM 0 HH TYR A 47 77.174 -8.761 9.628 1.00 0.00 H new ATOM 738 N ASP A 48 72.878 -9.629 1.399 1.00 0.00 N ATOM 739 CA ASP A 48 72.689 -9.752 -0.050 1.00 0.00 C ATOM 740 C ASP A 48 72.691 -8.393 -0.741 1.00 0.00 C ATOM 741 O ASP A 48 72.441 -8.304 -1.945 1.00 0.00 O ATOM 742 CB ASP A 48 71.383 -10.486 -0.379 1.00 0.00 C ATOM 743 CG ASP A 48 71.577 -11.970 -0.651 1.00 0.00 C ATOM 744 OD1 ASP A 48 72.702 -12.379 -1.004 1.00 0.00 O ATOM 745 OD2 ASP A 48 70.592 -12.736 -0.517 1.00 0.00 O ATOM 0 H ASP A 48 72.071 -9.268 1.907 1.00 0.00 H new ATOM 0 HA ASP A 48 73.532 -10.333 -0.424 1.00 0.00 H new ATOM 0 HB2 ASP A 48 70.687 -10.364 0.451 1.00 0.00 H new ATOM 0 HB3 ASP A 48 70.923 -10.021 -1.251 1.00 0.00 H new ATOM 750 N TYR A 49 72.973 -7.328 -0.001 1.00 0.00 N ATOM 751 CA TYR A 49 72.935 -5.992 -0.582 1.00 0.00 C ATOM 752 C TYR A 49 74.125 -5.153 -0.152 1.00 0.00 C ATOM 753 O TYR A 49 74.620 -5.274 0.969 1.00 0.00 O ATOM 754 CB TYR A 49 71.639 -5.272 -0.202 1.00 0.00 C ATOM 755 CG TYR A 49 70.395 -5.940 -0.735 1.00 0.00 C ATOM 756 CD1 TYR A 49 69.977 -5.726 -2.043 1.00 0.00 C ATOM 757 CD2 TYR A 49 69.639 -6.783 0.066 1.00 0.00 C ATOM 758 CE1 TYR A 49 68.839 -6.333 -2.532 1.00 0.00 C ATOM 759 CE2 TYR A 49 68.504 -7.394 -0.419 1.00 0.00 C ATOM 760 CZ TYR A 49 68.106 -7.167 -1.717 1.00 0.00 C ATOM 761 OH TYR A 49 66.968 -7.772 -2.198 1.00 0.00 O ATOM 0 H TYR A 49 73.227 -7.361 0.986 1.00 0.00 H new ATOM 0 HA TYR A 49 72.978 -6.116 -1.664 1.00 0.00 H new ATOM 0 HB2 TYR A 49 71.572 -5.213 0.884 1.00 0.00 H new ATOM 0 HB3 TYR A 49 71.679 -4.249 -0.575 1.00 0.00 H new ATOM 0 HD1 TYR A 49 70.551 -5.075 -2.686 1.00 0.00 H new ATOM 0 HD2 TYR A 49 69.945 -6.963 1.086 1.00 0.00 H new ATOM 0 HE1 TYR A 49 68.524 -6.155 -3.550 1.00 0.00 H new ATOM 0 HE2 TYR A 49 67.928 -8.049 0.217 1.00 0.00 H new ATOM 0 HH TYR A 49 66.859 -7.555 -3.147 1.00 0.00 H new ATOM 771 N ALA A 50 74.578 -4.306 -1.062 1.00 0.00 N ATOM 772 CA ALA A 50 75.629 -3.360 -0.775 1.00 0.00 C ATOM 773 C ALA A 50 75.055 -1.961 -0.876 1.00 0.00 C ATOM 774 O ALA A 50 74.653 -1.523 -1.955 1.00 0.00 O ATOM 775 CB ALA A 50 76.795 -3.542 -1.736 1.00 0.00 C ATOM 0 H ALA A 50 74.224 -4.260 -2.017 1.00 0.00 H new ATOM 0 HA ALA A 50 76.012 -3.526 0.232 1.00 0.00 H new ATOM 0 HB1 ALA A 50 77.576 -2.819 -1.502 1.00 0.00 H new ATOM 0 HB2 ALA A 50 77.194 -4.552 -1.637 1.00 0.00 H new ATOM 0 HB3 ALA A 50 76.451 -3.386 -2.759 1.00 0.00 H new ATOM 781 N VAL A 51 74.966 -1.290 0.253 1.00 0.00 N ATOM 782 CA VAL A 51 74.377 0.031 0.314 1.00 0.00 C ATOM 783 C VAL A 51 75.459 1.069 0.583 1.00 0.00 C ATOM 784 O VAL A 51 76.515 0.747 1.118 1.00 0.00 O ATOM 785 CB VAL A 51 73.297 0.088 1.423 1.00 0.00 C ATOM 786 CG1 VAL A 51 72.524 1.393 1.395 1.00 0.00 C ATOM 787 CG2 VAL A 51 72.347 -1.092 1.300 1.00 0.00 C ATOM 0 H VAL A 51 75.298 -1.643 1.151 1.00 0.00 H new ATOM 0 HA VAL A 51 73.904 0.250 -0.643 1.00 0.00 H new ATOM 0 HB VAL A 51 73.812 0.033 2.382 1.00 0.00 H new ATOM 0 HG11 VAL A 51 71.777 1.391 2.189 1.00 0.00 H new ATOM 0 HG12 VAL A 51 73.211 2.226 1.545 1.00 0.00 H new ATOM 0 HG13 VAL A 51 72.028 1.501 0.431 1.00 0.00 H new ATOM 0 HG21 VAL A 51 71.594 -1.037 2.087 1.00 0.00 H new ATOM 0 HG22 VAL A 51 71.857 -1.065 0.327 1.00 0.00 H new ATOM 0 HG23 VAL A 51 72.907 -2.022 1.398 1.00 0.00 H new ATOM 797 N SER A 52 75.217 2.295 0.169 1.00 0.00 N ATOM 798 CA SER A 52 76.112 3.395 0.478 1.00 0.00 C ATOM 799 C SER A 52 75.380 4.447 1.299 1.00 0.00 C ATOM 800 O SER A 52 74.400 5.033 0.838 1.00 0.00 O ATOM 801 CB SER A 52 76.655 4.008 -0.815 1.00 0.00 C ATOM 802 OG SER A 52 75.609 4.246 -1.747 1.00 0.00 O ATOM 0 H SER A 52 74.403 2.558 -0.386 1.00 0.00 H new ATOM 0 HA SER A 52 76.951 3.018 1.063 1.00 0.00 H new ATOM 0 HB2 SER A 52 77.166 4.944 -0.591 1.00 0.00 H new ATOM 0 HB3 SER A 52 77.394 3.339 -1.256 1.00 0.00 H new ATOM 0 HG SER A 52 74.797 4.511 -1.267 1.00 0.00 H new ATOM 808 N ASP A 53 75.847 4.660 2.522 1.00 0.00 N ATOM 809 CA ASP A 53 75.273 5.671 3.405 1.00 0.00 C ATOM 810 C ASP A 53 75.472 7.055 2.805 1.00 0.00 C ATOM 811 O ASP A 53 76.467 7.298 2.119 1.00 0.00 O ATOM 812 CB ASP A 53 75.946 5.633 4.783 1.00 0.00 C ATOM 813 CG ASP A 53 75.670 4.372 5.578 1.00 0.00 C ATOM 814 OD1 ASP A 53 76.186 3.293 5.206 1.00 0.00 O ATOM 815 OD2 ASP A 53 74.975 4.462 6.614 1.00 0.00 O ATOM 0 H ASP A 53 76.627 4.143 2.929 1.00 0.00 H new ATOM 0 HA ASP A 53 74.210 5.459 3.516 1.00 0.00 H new ATOM 0 HB2 ASP A 53 77.023 5.737 4.651 1.00 0.00 H new ATOM 0 HB3 ASP A 53 75.611 6.494 5.362 1.00 0.00 H new ATOM 820 N GLU A 54 74.545 7.970 3.074 1.00 0.00 N ATOM 821 CA GLU A 54 74.681 9.345 2.598 1.00 0.00 C ATOM 822 C GLU A 54 75.896 10.016 3.242 1.00 0.00 C ATOM 823 O GLU A 54 76.402 11.023 2.751 1.00 0.00 O ATOM 824 CB GLU A 54 73.413 10.152 2.893 1.00 0.00 C ATOM 825 CG GLU A 54 73.099 10.280 4.373 1.00 0.00 C ATOM 826 CD GLU A 54 71.978 11.258 4.645 1.00 0.00 C ATOM 827 OE1 GLU A 54 72.245 12.477 4.677 1.00 0.00 O ATOM 828 OE2 GLU A 54 70.831 10.818 4.846 1.00 0.00 O ATOM 0 H GLU A 54 73.699 7.788 3.614 1.00 0.00 H new ATOM 0 HA GLU A 54 74.827 9.317 1.518 1.00 0.00 H new ATOM 0 HB2 GLU A 54 73.521 11.149 2.466 1.00 0.00 H new ATOM 0 HB3 GLU A 54 72.568 9.680 2.391 1.00 0.00 H new ATOM 0 HG2 GLU A 54 72.827 9.302 4.769 1.00 0.00 H new ATOM 0 HG3 GLU A 54 73.995 10.602 4.905 1.00 0.00 H new ATOM 835 N THR A 55 76.368 9.431 4.335 1.00 0.00 N ATOM 836 CA THR A 55 77.518 9.946 5.054 1.00 0.00 C ATOM 837 C THR A 55 78.828 9.513 4.390 1.00 0.00 C ATOM 838 O THR A 55 79.897 10.041 4.704 1.00 0.00 O ATOM 839 CB THR A 55 77.495 9.466 6.515 1.00 0.00 C ATOM 840 OG1 THR A 55 77.196 8.066 6.553 1.00 0.00 O ATOM 841 CG2 THR A 55 76.458 10.230 7.325 1.00 0.00 C ATOM 0 H THR A 55 75.964 8.589 4.744 1.00 0.00 H new ATOM 0 HA THR A 55 77.463 11.034 5.030 1.00 0.00 H new ATOM 0 HB THR A 55 78.476 9.649 6.953 1.00 0.00 H new ATOM 0 HG1 THR A 55 78.027 7.552 6.478 1.00 0.00 H new ATOM 0 HG21 THR A 55 76.463 9.871 8.354 1.00 0.00 H new ATOM 0 HG22 THR A 55 76.697 11.293 7.311 1.00 0.00 H new ATOM 0 HG23 THR A 55 75.470 10.074 6.891 1.00 0.00 H new ATOM 849 N GLY A 56 78.739 8.561 3.467 1.00 0.00 N ATOM 850 CA GLY A 56 79.923 8.085 2.778 1.00 0.00 C ATOM 851 C GLY A 56 80.361 6.719 3.262 1.00 0.00 C ATOM 852 O GLY A 56 81.378 6.186 2.813 1.00 0.00 O ATOM 0 H GLY A 56 77.868 8.111 3.184 1.00 0.00 H new ATOM 0 HA2 GLY A 56 79.724 8.042 1.707 1.00 0.00 H new ATOM 0 HA3 GLY A 56 80.736 8.797 2.923 1.00 0.00 H new ATOM 856 N ASP A 57 79.600 6.153 4.187 1.00 0.00 N ATOM 857 CA ASP A 57 79.893 4.823 4.706 1.00 0.00 C ATOM 858 C ASP A 57 79.292 3.764 3.792 1.00 0.00 C ATOM 859 O ASP A 57 78.531 4.083 2.880 1.00 0.00 O ATOM 860 CB ASP A 57 79.333 4.651 6.122 1.00 0.00 C ATOM 861 CG ASP A 57 79.884 5.660 7.107 1.00 0.00 C ATOM 862 OD1 ASP A 57 79.389 6.804 7.127 1.00 0.00 O ATOM 863 OD2 ASP A 57 80.791 5.306 7.888 1.00 0.00 O ATOM 0 H ASP A 57 78.775 6.593 4.594 1.00 0.00 H new ATOM 0 HA ASP A 57 80.976 4.705 4.742 1.00 0.00 H new ATOM 0 HB2 ASP A 57 78.247 4.740 6.090 1.00 0.00 H new ATOM 0 HB3 ASP A 57 79.560 3.645 6.476 1.00 0.00 H new ATOM 868 N ILE A 58 79.629 2.509 4.034 1.00 0.00 N ATOM 869 CA ILE A 58 79.087 1.416 3.251 1.00 0.00 C ATOM 870 C ILE A 58 78.282 0.472 4.138 1.00 0.00 C ATOM 871 O ILE A 58 78.763 -0.005 5.169 1.00 0.00 O ATOM 872 CB ILE A 58 80.192 0.628 2.516 1.00 0.00 C ATOM 873 CG1 ILE A 58 81.063 1.581 1.689 1.00 0.00 C ATOM 874 CG2 ILE A 58 79.572 -0.439 1.621 1.00 0.00 C ATOM 875 CD1 ILE A 58 82.193 0.894 0.955 1.00 0.00 C ATOM 0 H ILE A 58 80.277 2.223 4.768 1.00 0.00 H new ATOM 0 HA ILE A 58 78.432 1.854 2.498 1.00 0.00 H new ATOM 0 HB ILE A 58 80.823 0.136 3.256 1.00 0.00 H new ATOM 0 HG12 ILE A 58 80.433 2.098 0.965 1.00 0.00 H new ATOM 0 HG13 ILE A 58 81.480 2.342 2.349 1.00 0.00 H new ATOM 0 HG21 ILE A 58 80.362 -0.988 1.108 1.00 0.00 H new ATOM 0 HG22 ILE A 58 78.987 -1.129 2.229 1.00 0.00 H new ATOM 0 HG23 ILE A 58 78.923 0.036 0.885 1.00 0.00 H new ATOM 0 HD11 ILE A 58 82.764 1.633 0.393 1.00 0.00 H new ATOM 0 HD12 ILE A 58 82.847 0.400 1.674 1.00 0.00 H new ATOM 0 HD13 ILE A 58 81.784 0.153 0.269 1.00 0.00 H new ATOM 887 N THR A 59 77.053 0.229 3.725 1.00 0.00 N ATOM 888 CA THR A 59 76.123 -0.597 4.456 1.00 0.00 C ATOM 889 C THR A 59 75.938 -1.954 3.768 1.00 0.00 C ATOM 890 O THR A 59 75.113 -2.097 2.867 1.00 0.00 O ATOM 891 CB THR A 59 74.767 0.133 4.524 1.00 0.00 C ATOM 892 OG1 THR A 59 74.860 1.369 3.797 1.00 0.00 O ATOM 893 CG2 THR A 59 74.364 0.428 5.955 1.00 0.00 C ATOM 0 H THR A 59 76.671 0.608 2.858 1.00 0.00 H new ATOM 0 HA THR A 59 76.514 -0.774 5.458 1.00 0.00 H new ATOM 0 HB THR A 59 74.010 -0.516 4.084 1.00 0.00 H new ATOM 0 HG1 THR A 59 75.312 2.040 4.350 1.00 0.00 H new ATOM 0 HG21 THR A 59 73.403 0.943 5.964 1.00 0.00 H new ATOM 0 HG22 THR A 59 74.280 -0.507 6.509 1.00 0.00 H new ATOM 0 HG23 THR A 59 75.119 1.060 6.423 1.00 0.00 H new ATOM 901 N TYR A 60 76.725 -2.946 4.163 1.00 0.00 N ATOM 902 CA TYR A 60 76.540 -4.303 3.651 1.00 0.00 C ATOM 903 C TYR A 60 75.532 -5.039 4.529 1.00 0.00 C ATOM 904 O TYR A 60 75.879 -5.493 5.618 1.00 0.00 O ATOM 905 CB TYR A 60 77.851 -5.101 3.644 1.00 0.00 C ATOM 906 CG TYR A 60 78.965 -4.523 2.795 1.00 0.00 C ATOM 907 CD1 TYR A 60 78.923 -4.596 1.410 1.00 0.00 C ATOM 908 CD2 TYR A 60 80.075 -3.933 3.386 1.00 0.00 C ATOM 909 CE1 TYR A 60 79.953 -4.093 0.636 1.00 0.00 C ATOM 910 CE2 TYR A 60 81.112 -3.435 2.621 1.00 0.00 C ATOM 911 CZ TYR A 60 81.046 -3.516 1.246 1.00 0.00 C ATOM 912 OH TYR A 60 82.084 -3.027 0.481 1.00 0.00 O ATOM 0 H TYR A 60 77.491 -2.842 4.829 1.00 0.00 H new ATOM 0 HA TYR A 60 76.183 -4.220 2.624 1.00 0.00 H new ATOM 0 HB2 TYR A 60 78.208 -5.188 4.670 1.00 0.00 H new ATOM 0 HB3 TYR A 60 77.639 -6.111 3.294 1.00 0.00 H new ATOM 0 HD1 TYR A 60 78.072 -5.053 0.928 1.00 0.00 H new ATOM 0 HD2 TYR A 60 80.128 -3.862 4.462 1.00 0.00 H new ATOM 0 HE1 TYR A 60 79.901 -4.152 -0.441 1.00 0.00 H new ATOM 0 HE2 TYR A 60 81.970 -2.984 3.098 1.00 0.00 H new ATOM 0 HH TYR A 60 82.774 -2.653 1.067 1.00 0.00 H new ATOM 922 N PHE A 61 74.290 -5.143 4.073 1.00 0.00 N ATOM 923 CA PHE A 61 73.229 -5.747 4.876 1.00 0.00 C ATOM 924 C PHE A 61 72.300 -6.564 4.000 1.00 0.00 C ATOM 925 O PHE A 61 72.547 -6.717 2.804 1.00 0.00 O ATOM 926 CB PHE A 61 72.437 -4.676 5.633 1.00 0.00 C ATOM 927 CG PHE A 61 73.222 -4.028 6.739 1.00 0.00 C ATOM 928 CD1 PHE A 61 74.031 -2.941 6.478 1.00 0.00 C ATOM 929 CD2 PHE A 61 73.158 -4.516 8.035 1.00 0.00 C ATOM 930 CE1 PHE A 61 74.769 -2.349 7.480 1.00 0.00 C ATOM 931 CE2 PHE A 61 73.892 -3.925 9.047 1.00 0.00 C ATOM 932 CZ PHE A 61 74.700 -2.838 8.769 1.00 0.00 C ATOM 0 H PHE A 61 73.991 -4.818 3.153 1.00 0.00 H new ATOM 0 HA PHE A 61 73.695 -6.408 5.607 1.00 0.00 H new ATOM 0 HB2 PHE A 61 72.112 -3.909 4.930 1.00 0.00 H new ATOM 0 HB3 PHE A 61 71.537 -5.127 6.051 1.00 0.00 H new ATOM 0 HD1 PHE A 61 74.087 -2.548 5.473 1.00 0.00 H new ATOM 0 HD2 PHE A 61 72.529 -5.366 8.256 1.00 0.00 H new ATOM 0 HE1 PHE A 61 75.401 -1.502 7.257 1.00 0.00 H new ATOM 0 HE2 PHE A 61 73.834 -4.312 10.054 1.00 0.00 H new ATOM 0 HZ PHE A 61 75.275 -2.374 9.557 1.00 0.00 H new ATOM 942 N LYS A 62 71.247 -7.102 4.590 1.00 0.00 N ATOM 943 CA LYS A 62 70.293 -7.896 3.842 1.00 0.00 C ATOM 944 C LYS A 62 68.937 -7.206 3.790 1.00 0.00 C ATOM 945 O LYS A 62 68.765 -6.112 4.329 1.00 0.00 O ATOM 946 CB LYS A 62 70.147 -9.292 4.452 1.00 0.00 C ATOM 947 CG LYS A 62 70.508 -10.396 3.479 1.00 0.00 C ATOM 948 CD LYS A 62 70.164 -11.772 4.014 1.00 0.00 C ATOM 949 CE LYS A 62 70.320 -12.825 2.930 1.00 0.00 C ATOM 950 NZ LYS A 62 69.383 -12.594 1.795 1.00 0.00 N ATOM 0 H LYS A 62 71.033 -7.003 5.582 1.00 0.00 H new ATOM 0 HA LYS A 62 70.672 -7.999 2.825 1.00 0.00 H new ATOM 0 HB2 LYS A 62 70.784 -9.367 5.333 1.00 0.00 H new ATOM 0 HB3 LYS A 62 69.120 -9.431 4.788 1.00 0.00 H new ATOM 0 HG2 LYS A 62 69.983 -10.233 2.538 1.00 0.00 H new ATOM 0 HG3 LYS A 62 71.575 -10.350 3.261 1.00 0.00 H new ATOM 0 HD2 LYS A 62 70.812 -12.012 4.857 1.00 0.00 H new ATOM 0 HD3 LYS A 62 69.140 -11.777 4.388 1.00 0.00 H new ATOM 0 HE2 LYS A 62 71.346 -12.818 2.562 1.00 0.00 H new ATOM 0 HE3 LYS A 62 70.140 -13.813 3.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 69.729 -13.095 0.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 68.439 -12.950 2.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 69.326 -11.575 1.594 1.00 0.00 H new ATOM 964 N GLU A 63 67.988 -7.861 3.130 1.00 0.00 N ATOM 965 CA GLU A 63 66.617 -7.347 2.984 1.00 0.00 C ATOM 966 C GLU A 63 66.030 -6.907 4.327 1.00 0.00 C ATOM 967 O GLU A 63 65.303 -5.918 4.404 1.00 0.00 O ATOM 968 CB GLU A 63 65.674 -8.412 2.392 1.00 0.00 C ATOM 969 CG GLU A 63 66.224 -9.192 1.207 1.00 0.00 C ATOM 970 CD GLU A 63 67.214 -10.257 1.626 1.00 0.00 C ATOM 971 OE1 GLU A 63 66.788 -11.292 2.176 1.00 0.00 O ATOM 972 OE2 GLU A 63 68.424 -10.049 1.439 1.00 0.00 O ATOM 0 H GLU A 63 68.140 -8.763 2.679 1.00 0.00 H new ATOM 0 HA GLU A 63 66.690 -6.492 2.311 1.00 0.00 H new ATOM 0 HB2 GLU A 63 65.413 -9.119 3.180 1.00 0.00 H new ATOM 0 HB3 GLU A 63 64.750 -7.923 2.084 1.00 0.00 H new ATOM 0 HG2 GLU A 63 65.399 -9.658 0.668 1.00 0.00 H new ATOM 0 HG3 GLU A 63 66.707 -8.503 0.515 1.00 0.00 H new ATOM 979 N HIS A 64 66.363 -7.647 5.377 1.00 0.00 N ATOM 980 CA HIS A 64 65.706 -7.506 6.671 1.00 0.00 C ATOM 981 C HIS A 64 66.140 -6.238 7.415 1.00 0.00 C ATOM 982 O HIS A 64 65.389 -5.714 8.238 1.00 0.00 O ATOM 983 CB HIS A 64 65.990 -8.750 7.522 1.00 0.00 C ATOM 984 CG HIS A 64 65.249 -8.782 8.824 1.00 0.00 C ATOM 985 ND1 HIS A 64 64.009 -9.369 8.969 1.00 0.00 N ATOM 986 CD2 HIS A 64 65.579 -8.302 10.043 1.00 0.00 C ATOM 987 CE1 HIS A 64 63.611 -9.243 10.220 1.00 0.00 C ATOM 988 NE2 HIS A 64 64.545 -8.598 10.893 1.00 0.00 N ATOM 0 H HIS A 64 67.093 -8.359 5.357 1.00 0.00 H new ATOM 0 HA HIS A 64 64.635 -7.412 6.493 1.00 0.00 H new ATOM 0 HB2 HIS A 64 65.730 -9.638 6.946 1.00 0.00 H new ATOM 0 HB3 HIS A 64 67.060 -8.803 7.724 1.00 0.00 H new ATOM 0 HD2 HIS A 64 66.489 -7.781 10.300 1.00 0.00 H new ATOM 0 HE1 HIS A 64 62.678 -9.606 10.625 1.00 0.00 H new ATOM 0 HE2 HIS A 64 64.504 -8.359 11.884 1.00 0.00 H new ATOM 997 N GLU A 65 67.337 -5.745 7.139 1.00 0.00 N ATOM 998 CA GLU A 65 67.852 -4.586 7.864 1.00 0.00 C ATOM 999 C GLU A 65 67.542 -3.293 7.119 1.00 0.00 C ATOM 1000 O GLU A 65 67.775 -2.193 7.632 1.00 0.00 O ATOM 1001 CB GLU A 65 69.365 -4.694 8.081 1.00 0.00 C ATOM 1002 CG GLU A 65 69.806 -5.870 8.946 1.00 0.00 C ATOM 1003 CD GLU A 65 69.645 -7.214 8.263 1.00 0.00 C ATOM 1004 OE1 GLU A 65 70.257 -7.421 7.195 1.00 0.00 O ATOM 1005 OE2 GLU A 65 68.907 -8.074 8.796 1.00 0.00 O ATOM 0 H GLU A 65 67.966 -6.120 6.429 1.00 0.00 H new ATOM 0 HA GLU A 65 67.356 -4.568 8.834 1.00 0.00 H new ATOM 0 HB2 GLU A 65 69.852 -4.773 7.109 1.00 0.00 H new ATOM 0 HB3 GLU A 65 69.719 -3.771 8.540 1.00 0.00 H new ATOM 0 HG2 GLU A 65 70.851 -5.735 9.224 1.00 0.00 H new ATOM 0 HG3 GLU A 65 69.228 -5.869 9.870 1.00 0.00 H new ATOM 1012 N LEU A 66 67.007 -3.424 5.917 1.00 0.00 N ATOM 1013 CA LEU A 66 66.794 -2.272 5.056 1.00 0.00 C ATOM 1014 C LEU A 66 65.311 -2.055 4.773 1.00 0.00 C ATOM 1015 O LEU A 66 64.536 -3.005 4.698 1.00 0.00 O ATOM 1016 CB LEU A 66 67.551 -2.461 3.741 1.00 0.00 C ATOM 1017 CG LEU A 66 69.056 -2.695 3.884 1.00 0.00 C ATOM 1018 CD1 LEU A 66 69.661 -3.049 2.538 1.00 0.00 C ATOM 1019 CD2 LEU A 66 69.740 -1.467 4.466 1.00 0.00 C ATOM 0 H LEU A 66 66.713 -4.314 5.515 1.00 0.00 H new ATOM 0 HA LEU A 66 67.171 -1.390 5.573 1.00 0.00 H new ATOM 0 HB2 LEU A 66 67.117 -3.307 3.209 1.00 0.00 H new ATOM 0 HB3 LEU A 66 67.394 -1.579 3.120 1.00 0.00 H new ATOM 0 HG LEU A 66 69.211 -3.528 4.569 1.00 0.00 H new ATOM 0 HD11 LEU A 66 70.732 -3.213 2.653 1.00 0.00 H new ATOM 0 HD12 LEU A 66 69.194 -3.957 2.156 1.00 0.00 H new ATOM 0 HD13 LEU A 66 69.492 -2.232 1.837 1.00 0.00 H new ATOM 0 HD21 LEU A 66 70.809 -1.656 4.559 1.00 0.00 H new ATOM 0 HD22 LEU A 66 69.578 -0.614 3.807 1.00 0.00 H new ATOM 0 HD23 LEU A 66 69.323 -1.250 5.450 1.00 0.00 H new ATOM 1031 N THR A 67 64.925 -0.798 4.637 1.00 0.00 N ATOM 1032 CA THR A 67 63.561 -0.447 4.269 1.00 0.00 C ATOM 1033 C THR A 67 63.567 0.675 3.236 1.00 0.00 C ATOM 1034 O THR A 67 64.154 1.730 3.464 1.00 0.00 O ATOM 1035 CB THR A 67 62.743 -0.017 5.502 1.00 0.00 C ATOM 1036 OG1 THR A 67 62.674 -1.104 6.431 1.00 0.00 O ATOM 1037 CG2 THR A 67 61.335 0.410 5.114 1.00 0.00 C ATOM 0 H THR A 67 65.541 0.003 4.777 1.00 0.00 H new ATOM 0 HA THR A 67 63.092 -1.332 3.839 1.00 0.00 H new ATOM 0 HB THR A 67 63.242 0.837 5.960 1.00 0.00 H new ATOM 0 HG1 THR A 67 62.155 -0.831 7.216 1.00 0.00 H new ATOM 0 HG21 THR A 67 60.786 0.707 6.007 1.00 0.00 H new ATOM 0 HG22 THR A 67 61.387 1.252 4.424 1.00 0.00 H new ATOM 0 HG23 THR A 67 60.822 -0.423 4.633 1.00 0.00 H new ATOM 1045 N PRO A 68 62.929 0.456 2.080 1.00 0.00 N ATOM 1046 CA PRO A 68 62.901 1.450 1.009 1.00 0.00 C ATOM 1047 C PRO A 68 62.041 2.655 1.363 1.00 0.00 C ATOM 1048 O PRO A 68 61.094 2.551 2.144 1.00 0.00 O ATOM 1049 CB PRO A 68 62.303 0.684 -0.174 1.00 0.00 C ATOM 1050 CG PRO A 68 61.495 -0.407 0.441 1.00 0.00 C ATOM 1051 CD PRO A 68 62.181 -0.767 1.731 1.00 0.00 C ATOM 0 HA PRO A 68 63.890 1.861 0.806 1.00 0.00 H new ATOM 0 HB2 PRO A 68 61.683 1.334 -0.792 1.00 0.00 H new ATOM 0 HB3 PRO A 68 63.084 0.281 -0.819 1.00 0.00 H new ATOM 0 HG2 PRO A 68 60.472 -0.077 0.624 1.00 0.00 H new ATOM 0 HG3 PRO A 68 61.438 -1.270 -0.223 1.00 0.00 H new ATOM 0 HD2 PRO A 68 61.463 -1.032 2.507 1.00 0.00 H new ATOM 0 HD3 PRO A 68 62.846 -1.622 1.606 1.00 0.00 H new ATOM 1059 N LEU A 69 62.377 3.801 0.785 1.00 0.00 N ATOM 1060 CA LEU A 69 61.638 5.032 1.032 1.00 0.00 C ATOM 1061 C LEU A 69 60.358 5.069 0.197 1.00 0.00 C ATOM 1062 O LEU A 69 60.094 6.032 -0.525 1.00 0.00 O ATOM 1063 CB LEU A 69 62.520 6.246 0.719 1.00 0.00 C ATOM 1064 CG LEU A 69 63.812 6.343 1.540 1.00 0.00 C ATOM 1065 CD1 LEU A 69 64.612 7.573 1.135 1.00 0.00 C ATOM 1066 CD2 LEU A 69 63.500 6.372 3.032 1.00 0.00 C ATOM 0 H LEU A 69 63.160 3.903 0.139 1.00 0.00 H new ATOM 0 HA LEU A 69 61.357 5.065 2.085 1.00 0.00 H new ATOM 0 HB2 LEU A 69 62.782 6.222 -0.339 1.00 0.00 H new ATOM 0 HB3 LEU A 69 61.936 7.151 0.882 1.00 0.00 H new ATOM 0 HG LEU A 69 64.416 5.459 1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 69 65.525 7.625 1.728 1.00 0.00 H new ATOM 0 HD12 LEU A 69 64.869 7.508 0.078 1.00 0.00 H new ATOM 0 HD13 LEU A 69 64.015 8.469 1.309 1.00 0.00 H new ATOM 0 HD21 LEU A 69 64.430 6.441 3.597 1.00 0.00 H new ATOM 0 HD22 LEU A 69 62.874 7.236 3.256 1.00 0.00 H new ATOM 0 HD23 LEU A 69 62.973 5.460 3.311 1.00 0.00 H new