USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 329 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 32 CYS SG : rot 168:sc= -0.386 USER MOD Set 1.2: A 35 CYS SG : rot -60:sc= -2.34! USER MOD Set 1.3: A 51 HIS : no HE2:sc= -3.37! X(o=-7.6!,f=-7.7) USER MOD Set 1.4: A 56 HIS : no HD1:sc= -1.54 K(o=-7.6,f=-6.3) USER MOD Single : A 9 LYS NZ :NH3+ 152:sc= -0.46 (180deg=-1.54!) USER MOD Single : A 12 LYS NZ :NH3+ -156:sc= -0.0901 (180deg=-0.52) USER MOD Single : A 13 TYR OH : rot -30:sc= -3.42! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -158:sc= -0.0582 (180deg=-0.417) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 THR OG1 : rot 63:sc= 0.169 USER MOD Single : A 46 SER OG : rot -91:sc= 0.133 USER MOD Single : A 47 ASN : amide:sc= -4.83! C(o=-4.8!,f=-2.5!) USER MOD Single : A 49 SER OG : rot 180:sc= -0.18 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.101 X(o=0.1,f=0) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -3.645 -2.071 0.612 1.00 0.00 N ATOM 78 CA LYS A 9 -3.041 -0.981 -0.145 1.00 0.00 C ATOM 79 C LYS A 9 -2.351 0.011 0.785 1.00 0.00 C ATOM 80 O LYS A 9 -1.382 0.667 0.402 1.00 0.00 O ATOM 81 CB LYS A 9 -4.103 -0.261 -0.979 1.00 0.00 C ATOM 82 CG LYS A 9 -4.729 -1.135 -2.053 1.00 0.00 C ATOM 83 CD LYS A 9 -3.968 -1.037 -3.364 1.00 0.00 C ATOM 84 CE LYS A 9 -2.850 -2.067 -3.438 1.00 0.00 C ATOM 85 NZ LYS A 9 -3.319 -3.424 -3.042 1.00 0.00 N ATOM 0 HA LYS A 9 -2.292 -1.408 -0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.888 0.104 -0.316 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.652 0.612 -1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.744 -2.172 -1.717 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.765 -0.835 -2.209 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.656 -1.184 -4.197 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.550 -0.036 -3.469 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.454 -2.101 -4.453 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.031 -1.761 -2.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.745 -4.144 -3.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.223 -3.538 -2.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.317 -3.539 -3.311 1.00 0.00 H new ATOM 99 N VAL A 10 -2.856 0.116 2.010 1.00 0.00 N ATOM 100 CA VAL A 10 -2.287 1.026 2.997 1.00 0.00 C ATOM 101 C VAL A 10 -0.774 0.862 3.088 1.00 0.00 C ATOM 102 O VAL A 10 -0.067 1.766 3.532 1.00 0.00 O ATOM 103 CB VAL A 10 -2.902 0.800 4.390 1.00 0.00 C ATOM 104 CG1 VAL A 10 -2.290 -0.426 5.052 1.00 0.00 C ATOM 105 CG2 VAL A 10 -2.717 2.034 5.261 1.00 0.00 C ATOM 0 H VAL A 10 -3.659 -0.418 2.343 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.520 2.038 2.666 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.971 0.624 4.271 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.737 -0.570 6.036 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.479 -1.305 4.436 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.215 -0.283 5.160 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.158 1.856 6.242 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.653 2.244 5.374 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.207 2.887 4.792 1.00 0.00 H new ATOM 115 N TRP A 11 -0.284 -0.298 2.665 1.00 0.00 N ATOM 116 CA TRP A 11 1.146 -0.582 2.699 1.00 0.00 C ATOM 117 C TRP A 11 1.810 -0.188 1.384 1.00 0.00 C ATOM 118 O TRP A 11 2.686 -0.893 0.883 1.00 0.00 O ATOM 119 CB TRP A 11 1.386 -2.065 2.981 1.00 0.00 C ATOM 120 CG TRP A 11 0.937 -2.491 4.346 1.00 0.00 C ATOM 121 CD1 TRP A 11 -0.316 -2.895 4.708 1.00 0.00 C ATOM 122 CD2 TRP A 11 1.738 -2.552 5.532 1.00 0.00 C ATOM 123 NE1 TRP A 11 -0.343 -3.203 6.047 1.00 0.00 N ATOM 124 CE2 TRP A 11 0.905 -3.002 6.575 1.00 0.00 C ATOM 125 CE3 TRP A 11 3.078 -2.272 5.813 1.00 0.00 C ATOM 126 CZ2 TRP A 11 1.370 -3.177 7.875 1.00 0.00 C ATOM 127 CZ3 TRP A 11 3.537 -2.445 7.105 1.00 0.00 C ATOM 128 CH2 TRP A 11 2.686 -2.895 8.123 1.00 0.00 C ATOM 0 H TRP A 11 -0.856 -1.057 2.295 1.00 0.00 H new ATOM 0 HA TRP A 11 1.590 0.009 3.500 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.862 -2.659 2.232 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.449 -2.281 2.872 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.162 -2.963 4.040 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.160 -3.529 6.564 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.743 -1.927 5.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.715 -3.523 8.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.570 -2.229 7.334 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.076 -3.022 9.122 1.00 0.00 H new ATOM 139 N LYS A 12 1.389 0.944 0.829 1.00 0.00 N ATOM 140 CA LYS A 12 1.944 1.433 -0.427 1.00 0.00 C ATOM 141 C LYS A 12 2.561 2.817 -0.247 1.00 0.00 C ATOM 142 O LYS A 12 3.509 3.180 -0.943 1.00 0.00 O ATOM 143 CB LYS A 12 0.857 1.484 -1.503 1.00 0.00 C ATOM 144 CG LYS A 12 0.700 0.182 -2.270 1.00 0.00 C ATOM 145 CD LYS A 12 1.814 -0.004 -3.287 1.00 0.00 C ATOM 146 CE LYS A 12 1.981 -1.467 -3.668 1.00 0.00 C ATOM 147 NZ LYS A 12 2.449 -2.290 -2.518 1.00 0.00 N ATOM 0 H LYS A 12 0.665 1.540 1.230 1.00 0.00 H new ATOM 0 HA LYS A 12 2.727 0.743 -0.742 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.094 1.737 -1.035 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.090 2.284 -2.206 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.700 -0.655 -1.572 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.264 0.172 -2.779 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.596 0.583 -4.179 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.750 0.376 -2.877 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.031 -1.858 -4.032 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.695 -1.550 -4.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.930 -3.141 -2.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.111 -1.734 -1.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.633 -2.570 -1.937 1.00 0.00 H new ATOM 161 N TYR A 13 2.017 3.584 0.691 1.00 0.00 N ATOM 162 CA TYR A 13 2.513 4.929 0.961 1.00 0.00 C ATOM 163 C TYR A 13 3.595 4.904 2.037 1.00 0.00 C ATOM 164 O TYR A 13 4.497 5.741 2.045 1.00 0.00 O ATOM 165 CB TYR A 13 1.365 5.841 1.398 1.00 0.00 C ATOM 166 CG TYR A 13 0.066 5.566 0.675 1.00 0.00 C ATOM 167 CD1 TYR A 13 -0.752 4.508 1.051 1.00 0.00 C ATOM 168 CD2 TYR A 13 -0.345 6.367 -0.384 1.00 0.00 C ATOM 169 CE1 TYR A 13 -1.939 4.253 0.393 1.00 0.00 C ATOM 170 CE2 TYR A 13 -1.532 6.121 -1.047 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.325 5.063 -0.655 1.00 0.00 C ATOM 172 OH TYR A 13 -3.508 4.814 -1.312 1.00 0.00 O ATOM 0 H TYR A 13 1.233 3.298 1.277 1.00 0.00 H new ATOM 0 HA TYR A 13 2.948 5.320 0.041 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.207 5.724 2.470 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.652 6.879 1.230 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.454 3.874 1.873 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.274 7.196 -0.694 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.561 3.424 0.697 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.837 6.754 -1.867 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.702 3.854 -1.283 1.00 0.00 H new ATOM 182 N PHE A 14 3.497 3.937 2.943 1.00 0.00 N ATOM 183 CA PHE A 14 4.466 3.801 4.024 1.00 0.00 C ATOM 184 C PHE A 14 5.382 2.604 3.787 1.00 0.00 C ATOM 185 O PHE A 14 5.218 1.866 2.816 1.00 0.00 O ATOM 186 CB PHE A 14 3.747 3.649 5.366 1.00 0.00 C ATOM 187 CG PHE A 14 2.808 4.781 5.674 1.00 0.00 C ATOM 188 CD1 PHE A 14 1.606 4.905 4.997 1.00 0.00 C ATOM 189 CD2 PHE A 14 3.128 5.720 6.641 1.00 0.00 C ATOM 190 CE1 PHE A 14 0.740 5.945 5.278 1.00 0.00 C ATOM 191 CE2 PHE A 14 2.266 6.762 6.927 1.00 0.00 C ATOM 192 CZ PHE A 14 1.071 6.875 6.244 1.00 0.00 C ATOM 0 H PHE A 14 2.756 3.236 2.950 1.00 0.00 H new ATOM 0 HA PHE A 14 5.076 4.704 4.046 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.188 2.713 5.366 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.489 3.577 6.161 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.342 4.181 4.241 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.062 5.637 7.178 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.194 6.030 4.743 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.527 7.487 7.684 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.397 7.689 6.465 1.00 0.00 H new ATOM 202 N GLY A 15 6.348 2.418 4.681 1.00 0.00 N ATOM 203 CA GLY A 15 7.276 1.310 4.552 1.00 0.00 C ATOM 204 C GLY A 15 6.788 0.060 5.256 1.00 0.00 C ATOM 205 O GLY A 15 5.710 0.054 5.851 1.00 0.00 O ATOM 0 H GLY A 15 6.505 3.015 5.493 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.431 1.091 3.496 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.243 1.600 4.963 1.00 0.00 H new ATOM 435 N ILE A 30 8.268 1.522 9.764 1.00 0.00 N ATOM 436 CA ILE A 30 7.294 2.190 8.910 1.00 0.00 C ATOM 437 C ILE A 30 7.546 3.693 8.859 1.00 0.00 C ATOM 438 O ILE A 30 7.729 4.338 9.892 1.00 0.00 O ATOM 439 CB ILE A 30 5.854 1.939 9.396 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.668 0.467 9.768 1.00 0.00 C ATOM 441 CG2 ILE A 30 4.855 2.351 8.325 1.00 0.00 C ATOM 442 CD1 ILE A 30 5.624 -0.458 8.572 1.00 0.00 C ATOM 0 HA ILE A 30 7.411 1.770 7.911 1.00 0.00 H new ATOM 0 HB ILE A 30 5.675 2.544 10.285 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.483 0.161 10.424 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.744 0.358 10.335 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.842 2.168 8.683 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.975 3.411 8.104 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.031 1.769 7.420 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.490 -1.485 8.911 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.792 -0.178 7.926 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.558 -0.378 8.016 1.00 0.00 H new ATOM 454 N TYR A 31 7.554 4.246 7.651 1.00 0.00 N ATOM 455 CA TYR A 31 7.784 5.673 7.465 1.00 0.00 C ATOM 456 C TYR A 31 7.056 6.186 6.227 1.00 0.00 C ATOM 457 O TYR A 31 6.878 5.457 5.250 1.00 0.00 O ATOM 458 CB TYR A 31 9.282 5.958 7.343 1.00 0.00 C ATOM 459 CG TYR A 31 9.821 5.778 5.942 1.00 0.00 C ATOM 460 CD1 TYR A 31 10.172 4.520 5.468 1.00 0.00 C ATOM 461 CD2 TYR A 31 9.978 6.866 5.092 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.665 4.351 4.189 1.00 0.00 C ATOM 463 CE2 TYR A 31 10.469 6.706 3.811 1.00 0.00 C ATOM 464 CZ TYR A 31 10.812 5.447 3.364 1.00 0.00 C ATOM 465 OH TYR A 31 11.301 5.283 2.088 1.00 0.00 O ATOM 0 H TYR A 31 7.404 3.727 6.786 1.00 0.00 H new ATOM 0 HA TYR A 31 7.391 6.195 8.338 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.477 6.980 7.670 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.825 5.298 8.020 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.057 3.660 6.111 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.712 7.853 5.439 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.934 3.366 3.837 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.584 7.562 3.163 1.00 0.00 H new ATOM 0 HH TYR A 31 11.341 6.153 1.639 1.00 0.00 H new ATOM 475 N CYS A 32 6.636 7.446 6.274 1.00 0.00 N ATOM 476 CA CYS A 32 5.927 8.059 5.158 1.00 0.00 C ATOM 477 C CYS A 32 6.905 8.705 4.181 1.00 0.00 C ATOM 478 O CYS A 32 7.348 9.835 4.386 1.00 0.00 O ATOM 479 CB CYS A 32 4.934 9.105 5.669 1.00 0.00 C ATOM 480 SG CYS A 32 3.733 9.663 4.419 1.00 0.00 S ATOM 0 H CYS A 32 6.775 8.063 7.074 1.00 0.00 H new ATOM 0 HA CYS A 32 5.381 7.275 4.633 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.392 8.691 6.519 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.489 9.969 6.035 1.00 0.00 H new ATOM 0 HG CYS A 32 2.784 10.337 4.999 1.00 0.00 H new ATOM 485 N ARG A 33 7.237 7.980 3.118 1.00 0.00 N ATOM 486 CA ARG A 33 8.163 8.481 2.110 1.00 0.00 C ATOM 487 C ARG A 33 7.594 9.714 1.414 1.00 0.00 C ATOM 488 O ARG A 33 8.339 10.550 0.902 1.00 0.00 O ATOM 489 CB ARG A 33 8.465 7.393 1.077 1.00 0.00 C ATOM 490 CG ARG A 33 7.233 6.897 0.338 1.00 0.00 C ATOM 491 CD ARG A 33 7.588 6.367 -1.043 1.00 0.00 C ATOM 492 NE ARG A 33 7.872 7.445 -1.986 1.00 0.00 N ATOM 493 CZ ARG A 33 7.765 7.315 -3.304 1.00 0.00 C ATOM 494 NH1 ARG A 33 7.381 6.161 -3.831 1.00 0.00 N ATOM 495 NH2 ARG A 33 8.041 8.342 -4.097 1.00 0.00 N ATOM 0 H ARG A 33 6.878 7.043 2.933 1.00 0.00 H new ATOM 0 HA ARG A 33 9.089 8.763 2.612 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.182 7.780 0.353 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.942 6.550 1.578 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.751 6.110 0.918 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.512 7.709 0.243 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.457 5.713 -0.968 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.765 5.762 -1.422 1.00 0.00 H new ATOM 0 HE ARG A 33 8.169 8.347 -1.613 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.167 5.370 -3.224 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.300 6.064 -4.843 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.336 9.232 -3.695 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.959 8.242 -5.109 1.00 0.00 H new ATOM 509 N ILE A 34 6.269 9.819 1.398 1.00 0.00 N ATOM 510 CA ILE A 34 5.601 10.950 0.766 1.00 0.00 C ATOM 511 C ILE A 34 6.125 12.274 1.311 1.00 0.00 C ATOM 512 O ILE A 34 6.593 13.127 0.556 1.00 0.00 O ATOM 513 CB ILE A 34 4.076 10.890 0.973 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.505 9.613 0.354 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.411 12.120 0.373 1.00 0.00 C ATOM 516 CD1 ILE A 34 2.097 9.298 0.808 1.00 0.00 C ATOM 0 H ILE A 34 5.638 9.135 1.815 1.00 0.00 H new ATOM 0 HA ILE A 34 5.818 10.888 -0.300 1.00 0.00 H new ATOM 0 HB ILE A 34 3.870 10.876 2.043 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.515 9.709 -0.732 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.155 8.775 0.605 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.333 12.063 0.527 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.800 13.016 0.857 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.623 12.163 -0.695 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.757 8.380 0.329 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.084 9.169 1.890 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.434 10.118 0.532 1.00 0.00 H new ATOM 528 N CYS A 35 6.046 12.438 2.627 1.00 0.00 N ATOM 529 CA CYS A 35 6.514 13.657 3.276 1.00 0.00 C ATOM 530 C CYS A 35 7.759 13.384 4.114 1.00 0.00 C ATOM 531 O CYS A 35 8.049 14.107 5.067 1.00 0.00 O ATOM 532 CB CYS A 35 5.411 14.246 4.157 1.00 0.00 C ATOM 533 SG CYS A 35 5.013 13.239 5.622 1.00 0.00 S ATOM 0 H CYS A 35 5.662 11.741 3.266 1.00 0.00 H new ATOM 0 HA CYS A 35 6.772 14.377 2.499 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.714 15.240 4.484 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.509 14.369 3.558 1.00 0.00 H new ATOM 0 HG CYS A 35 4.612 12.062 5.243 1.00 0.00 H new ATOM 538 N MET A 36 8.492 12.336 3.751 1.00 0.00 N ATOM 539 CA MET A 36 9.707 11.969 4.469 1.00 0.00 C ATOM 540 C MET A 36 9.495 12.057 5.977 1.00 0.00 C ATOM 541 O MET A 36 10.332 12.595 6.701 1.00 0.00 O ATOM 542 CB MET A 36 10.866 12.876 4.051 1.00 0.00 C ATOM 543 CG MET A 36 12.206 12.458 4.636 1.00 0.00 C ATOM 544 SD MET A 36 13.596 12.924 3.587 1.00 0.00 S ATOM 545 CE MET A 36 13.382 11.790 2.217 1.00 0.00 C ATOM 0 H MET A 36 8.266 11.727 2.965 1.00 0.00 H new ATOM 0 HA MET A 36 9.952 10.938 4.214 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.939 12.881 2.963 1.00 0.00 H new ATOM 0 HB3 MET A 36 10.647 13.898 4.360 1.00 0.00 H new ATOM 0 HG2 MET A 36 12.328 12.915 5.618 1.00 0.00 H new ATOM 0 HG3 MET A 36 12.213 11.378 4.783 1.00 0.00 H new ATOM 0 HE1 MET A 36 14.330 11.668 1.694 1.00 0.00 H new ATOM 0 HE2 MET A 36 13.049 10.823 2.594 1.00 0.00 H new ATOM 0 HE3 MET A 36 12.636 12.188 1.528 1.00 0.00 H new ATOM 555 N ALA A 37 8.371 11.525 6.444 1.00 0.00 N ATOM 556 CA ALA A 37 8.050 11.542 7.866 1.00 0.00 C ATOM 557 C ALA A 37 8.251 10.165 8.491 1.00 0.00 C ATOM 558 O ALA A 37 8.625 9.213 7.807 1.00 0.00 O ATOM 559 CB ALA A 37 6.620 12.016 8.080 1.00 0.00 C ATOM 0 H ALA A 37 7.667 11.076 5.858 1.00 0.00 H new ATOM 0 HA ALA A 37 8.729 12.239 8.357 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.395 12.023 9.146 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.506 13.023 7.678 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.933 11.342 7.569 1.00 0.00 H new ATOM 565 N GLN A 38 8.002 10.070 9.793 1.00 0.00 N ATOM 566 CA GLN A 38 8.158 8.809 10.509 1.00 0.00 C ATOM 567 C GLN A 38 6.863 8.419 11.214 1.00 0.00 C ATOM 568 O GLN A 38 6.237 9.242 11.883 1.00 0.00 O ATOM 569 CB GLN A 38 9.295 8.914 11.528 1.00 0.00 C ATOM 570 CG GLN A 38 9.307 7.784 12.544 1.00 0.00 C ATOM 571 CD GLN A 38 10.482 7.870 13.499 1.00 0.00 C ATOM 572 OE1 GLN A 38 11.392 7.042 13.457 1.00 0.00 O ATOM 573 NE2 GLN A 38 10.468 8.875 14.366 1.00 0.00 N ATOM 0 H GLN A 38 7.692 10.850 10.373 1.00 0.00 H new ATOM 0 HA GLN A 38 8.401 8.035 9.781 1.00 0.00 H new ATOM 0 HB2 GLN A 38 10.247 8.925 10.998 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.213 9.865 12.055 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.378 7.803 13.114 1.00 0.00 H new ATOM 0 HG3 GLN A 38 9.339 6.829 12.019 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.693 9.538 14.365 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.232 8.984 15.033 1.00 0.00 H new ATOM 582 N ILE A 39 6.466 7.161 11.058 1.00 0.00 N ATOM 583 CA ILE A 39 5.245 6.663 11.680 1.00 0.00 C ATOM 584 C ILE A 39 5.498 5.350 12.413 1.00 0.00 C ATOM 585 O ILE A 39 5.889 4.354 11.807 1.00 0.00 O ATOM 586 CB ILE A 39 4.130 6.450 10.639 1.00 0.00 C ATOM 587 CG1 ILE A 39 3.718 7.787 10.020 1.00 0.00 C ATOM 588 CG2 ILE A 39 2.932 5.765 11.280 1.00 0.00 C ATOM 589 CD1 ILE A 39 4.587 8.208 8.856 1.00 0.00 C ATOM 0 H ILE A 39 6.972 6.468 10.506 1.00 0.00 H new ATOM 0 HA ILE A 39 4.923 7.420 12.395 1.00 0.00 H new ATOM 0 HB ILE A 39 4.511 5.806 9.846 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.683 7.719 9.684 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.754 8.560 10.788 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.152 5.621 10.532 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.236 4.797 11.678 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.548 6.386 12.090 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.237 9.164 8.467 1.00 0.00 H new ATOM 0 HD12 ILE A 39 5.619 8.309 9.191 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.532 7.455 8.070 1.00 0.00 H new ATOM 601 N ALA A 40 5.270 5.357 13.723 1.00 0.00 N ATOM 602 CA ALA A 40 5.470 4.166 14.539 1.00 0.00 C ATOM 603 C ALA A 40 4.264 3.236 14.456 1.00 0.00 C ATOM 604 O ALA A 40 3.139 3.633 14.762 1.00 0.00 O ATOM 605 CB ALA A 40 5.739 4.557 15.985 1.00 0.00 C ATOM 0 H ALA A 40 4.947 6.174 14.241 1.00 0.00 H new ATOM 0 HA ALA A 40 6.337 3.630 14.152 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.887 3.658 16.584 1.00 0.00 H new ATOM 0 HB2 ALA A 40 6.634 5.177 16.034 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.889 5.117 16.375 1.00 0.00 H new ATOM 611 N TYR A 41 4.506 1.998 14.041 1.00 0.00 N ATOM 612 CA TYR A 41 3.440 1.012 13.915 1.00 0.00 C ATOM 613 C TYR A 41 2.910 0.603 15.287 1.00 0.00 C ATOM 614 O TYR A 41 3.662 0.131 16.139 1.00 0.00 O ATOM 615 CB TYR A 41 3.943 -0.221 13.162 1.00 0.00 C ATOM 616 CG TYR A 41 2.840 -1.167 12.744 1.00 0.00 C ATOM 617 CD1 TYR A 41 1.811 -0.741 11.913 1.00 0.00 C ATOM 618 CD2 TYR A 41 2.825 -2.486 13.180 1.00 0.00 C ATOM 619 CE1 TYR A 41 0.800 -1.601 11.529 1.00 0.00 C ATOM 620 CE2 TYR A 41 1.820 -3.353 12.800 1.00 0.00 C ATOM 621 CZ TYR A 41 0.810 -2.906 11.974 1.00 0.00 C ATOM 622 OH TYR A 41 -0.195 -3.767 11.594 1.00 0.00 O ATOM 0 H TYR A 41 5.431 1.653 13.786 1.00 0.00 H new ATOM 0 HA TYR A 41 2.625 1.466 13.352 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.488 0.103 12.275 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.651 -0.758 13.793 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.801 0.280 11.561 1.00 0.00 H new ATOM 0 HD2 TYR A 41 3.614 -2.839 13.828 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.007 -1.253 10.884 1.00 0.00 H new ATOM 0 HE2 TYR A 41 1.825 -4.376 13.148 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.039 -4.648 11.993 1.00 0.00 H new ATOM 632 N SER A 42 1.610 0.789 15.491 1.00 0.00 N ATOM 633 CA SER A 42 0.979 0.443 16.760 1.00 0.00 C ATOM 634 C SER A 42 -0.444 -0.060 16.539 1.00 0.00 C ATOM 635 O SER A 42 -1.342 0.710 16.204 1.00 0.00 O ATOM 636 CB SER A 42 0.964 1.655 17.693 1.00 0.00 C ATOM 637 OG SER A 42 0.528 1.294 18.992 1.00 0.00 O ATOM 0 H SER A 42 0.973 1.177 14.795 1.00 0.00 H new ATOM 0 HA SER A 42 1.561 -0.355 17.222 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.963 2.087 17.749 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.306 2.423 17.286 1.00 0.00 H new ATOM 0 HG SER A 42 0.529 2.086 19.569 1.00 0.00 H new ATOM 643 N GLY A 43 -0.641 -1.362 16.729 1.00 0.00 N ATOM 644 CA GLY A 43 -1.956 -1.947 16.546 1.00 0.00 C ATOM 645 C GLY A 43 -2.135 -2.552 15.168 1.00 0.00 C ATOM 646 O GLY A 43 -1.247 -3.240 14.665 1.00 0.00 O ATOM 0 H GLY A 43 0.087 -2.021 17.006 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -2.116 -2.717 17.301 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.716 -1.182 16.705 1.00 0.00 H new ATOM 650 N ASN A 44 -3.287 -2.296 14.556 1.00 0.00 N ATOM 651 CA ASN A 44 -3.580 -2.823 13.228 1.00 0.00 C ATOM 652 C ASN A 44 -3.697 -1.693 12.209 1.00 0.00 C ATOM 653 O ASN A 44 -4.777 -1.139 12.001 1.00 0.00 O ATOM 654 CB ASN A 44 -4.875 -3.638 13.254 1.00 0.00 C ATOM 655 CG ASN A 44 -4.707 -4.967 13.965 1.00 0.00 C ATOM 656 OD1 ASN A 44 -5.196 -5.153 15.080 1.00 0.00 O ATOM 657 ND2 ASN A 44 -4.013 -5.898 13.322 1.00 0.00 N ATOM 0 H ASN A 44 -4.032 -1.727 14.958 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.756 -3.472 12.932 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -5.655 -3.060 13.749 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -5.210 -3.815 12.232 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -3.867 -6.812 13.751 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -3.626 -5.699 12.399 1.00 0.00 H new ATOM 664 N THR A 45 -2.578 -1.357 11.575 1.00 0.00 N ATOM 665 CA THR A 45 -2.554 -0.294 10.578 1.00 0.00 C ATOM 666 C THR A 45 -3.516 0.829 10.949 1.00 0.00 C ATOM 667 O THR A 45 -4.273 1.314 10.109 1.00 0.00 O ATOM 668 CB THR A 45 -2.920 -0.827 9.180 1.00 0.00 C ATOM 669 OG1 THR A 45 -4.282 -1.269 9.165 1.00 0.00 O ATOM 670 CG2 THR A 45 -2.004 -1.974 8.781 1.00 0.00 C ATOM 0 H THR A 45 -1.676 -1.806 11.734 1.00 0.00 H new ATOM 0 HA THR A 45 -1.536 0.095 10.555 1.00 0.00 H new ATOM 0 HB THR A 45 -2.794 -0.017 8.462 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.875 -0.508 9.337 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.282 -2.334 7.790 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.971 -1.626 8.764 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.102 -2.785 9.502 1.00 0.00 H new ATOM 678 N SER A 46 -3.479 1.240 12.213 1.00 0.00 N ATOM 679 CA SER A 46 -4.350 2.305 12.696 1.00 0.00 C ATOM 680 C SER A 46 -3.689 3.669 12.521 1.00 0.00 C ATOM 681 O SER A 46 -4.354 4.658 12.217 1.00 0.00 O ATOM 682 CB SER A 46 -4.698 2.080 14.169 1.00 0.00 C ATOM 683 OG SER A 46 -3.540 2.151 14.983 1.00 0.00 O ATOM 0 H SER A 46 -2.855 0.852 12.921 1.00 0.00 H new ATOM 0 HA SER A 46 -5.267 2.286 12.106 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.421 2.828 14.494 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.172 1.106 14.289 1.00 0.00 H new ATOM 0 HG SER A 46 -3.147 1.257 15.072 1.00 0.00 H new ATOM 689 N ASN A 47 -2.375 3.712 12.715 1.00 0.00 N ATOM 690 CA ASN A 47 -1.623 4.954 12.579 1.00 0.00 C ATOM 691 C ASN A 47 -1.298 5.236 11.115 1.00 0.00 C ATOM 692 O ASN A 47 -1.181 6.391 10.705 1.00 0.00 O ATOM 693 CB ASN A 47 -0.330 4.883 13.395 1.00 0.00 C ATOM 694 CG ASN A 47 0.269 6.253 13.648 1.00 0.00 C ATOM 695 OD1 ASN A 47 0.416 6.676 14.795 1.00 0.00 O ATOM 696 ND2 ASN A 47 0.618 6.953 12.575 1.00 0.00 N ATOM 0 H ASN A 47 -1.809 2.902 12.967 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.241 5.767 12.959 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -0.532 4.396 14.349 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.396 4.264 12.868 1.00 0.00 H new ATOM 0 HD21 ASN A 47 1.026 7.881 12.682 1.00 0.00 H new ATOM 0 HD22 ASN A 47 0.478 6.562 11.643 1.00 0.00 H new ATOM 703 N LEU A 48 -1.155 4.173 10.331 1.00 0.00 N ATOM 704 CA LEU A 48 -0.845 4.305 8.912 1.00 0.00 C ATOM 705 C LEU A 48 -1.786 5.299 8.239 1.00 0.00 C ATOM 706 O LEU A 48 -1.375 6.393 7.853 1.00 0.00 O ATOM 707 CB LEU A 48 -0.942 2.944 8.220 1.00 0.00 C ATOM 708 CG LEU A 48 0.328 2.092 8.233 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.444 2.785 7.466 1.00 0.00 C ATOM 710 CD2 LEU A 48 0.760 1.802 9.662 1.00 0.00 C ATOM 0 H LEU A 48 -1.249 3.210 10.654 1.00 0.00 H new ATOM 0 HA LEU A 48 0.174 4.680 8.821 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.742 2.375 8.693 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.236 3.106 7.183 1.00 0.00 H new ATOM 0 HG LEU A 48 0.112 1.144 7.741 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.340 2.164 7.486 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.133 2.940 6.433 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.660 3.748 7.929 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.665 1.195 9.652 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.958 2.740 10.180 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.033 1.263 10.180 1.00 0.00 H new ATOM 722 N SER A 49 -3.050 4.911 8.104 1.00 0.00 N ATOM 723 CA SER A 49 -4.049 5.768 7.477 1.00 0.00 C ATOM 724 C SER A 49 -4.187 7.086 8.233 1.00 0.00 C ATOM 725 O SER A 49 -4.061 8.164 7.652 1.00 0.00 O ATOM 726 CB SER A 49 -5.402 5.054 7.423 1.00 0.00 C ATOM 727 OG SER A 49 -5.871 4.751 8.725 1.00 0.00 O ATOM 0 H SER A 49 -3.406 4.009 8.420 1.00 0.00 H new ATOM 0 HA SER A 49 -3.719 5.985 6.461 1.00 0.00 H new ATOM 0 HB2 SER A 49 -6.128 5.683 6.909 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.309 4.135 6.844 1.00 0.00 H new ATOM 0 HG SER A 49 -6.737 4.297 8.663 1.00 0.00 H new ATOM 733 N TYR A 50 -4.446 6.991 9.532 1.00 0.00 N ATOM 734 CA TYR A 50 -4.604 8.175 10.369 1.00 0.00 C ATOM 735 C TYR A 50 -3.603 9.257 9.975 1.00 0.00 C ATOM 736 O TYR A 50 -3.953 10.433 9.867 1.00 0.00 O ATOM 737 CB TYR A 50 -4.424 7.810 11.843 1.00 0.00 C ATOM 738 CG TYR A 50 -5.125 8.757 12.791 1.00 0.00 C ATOM 739 CD1 TYR A 50 -4.718 10.080 12.911 1.00 0.00 C ATOM 740 CD2 TYR A 50 -6.195 8.328 13.567 1.00 0.00 C ATOM 741 CE1 TYR A 50 -5.355 10.948 13.776 1.00 0.00 C ATOM 742 CE2 TYR A 50 -6.839 9.190 14.433 1.00 0.00 C ATOM 743 CZ TYR A 50 -6.416 10.499 14.534 1.00 0.00 C ATOM 744 OH TYR A 50 -7.054 11.360 15.397 1.00 0.00 O ATOM 0 H TYR A 50 -4.551 6.106 10.029 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.611 8.565 10.219 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.800 6.800 12.007 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.360 7.796 12.078 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.889 10.436 12.317 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.529 7.304 13.492 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.024 11.973 13.858 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -7.670 8.841 15.028 1.00 0.00 H new ATOM 0 HH TYR A 50 -7.780 10.886 15.854 1.00 0.00 H new ATOM 754 N HIS A 51 -2.356 8.851 9.761 1.00 0.00 N ATOM 755 CA HIS A 51 -1.303 9.785 9.377 1.00 0.00 C ATOM 756 C HIS A 51 -1.713 10.590 8.148 1.00 0.00 C ATOM 757 O HIS A 51 -1.541 11.809 8.106 1.00 0.00 O ATOM 758 CB HIS A 51 -0.002 9.033 9.098 1.00 0.00 C ATOM 759 CG HIS A 51 1.035 9.865 8.409 1.00 0.00 C ATOM 760 ND1 HIS A 51 2.151 10.360 9.051 1.00 0.00 N ATOM 761 CD2 HIS A 51 1.122 10.288 7.126 1.00 0.00 C ATOM 762 CE1 HIS A 51 2.879 11.053 8.193 1.00 0.00 C ATOM 763 NE2 HIS A 51 2.277 11.024 7.018 1.00 0.00 N ATOM 0 H HIS A 51 -2.050 7.882 9.847 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.144 10.475 10.205 1.00 0.00 H new ATOM 0 HB2 HIS A 51 0.405 8.667 10.040 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -0.221 8.159 8.484 1.00 0.00 H new ATOM 0 HD1 HIS A 51 2.379 10.214 10.034 1.00 0.00 H new ATOM 0 HD2 HIS A 51 0.415 10.085 6.335 1.00 0.00 H new ATOM 0 HE1 HIS A 51 3.808 11.557 8.415 1.00 0.00 H new ATOM 771 N LEU A 52 -2.253 9.902 7.149 1.00 0.00 N ATOM 772 CA LEU A 52 -2.687 10.553 5.917 1.00 0.00 C ATOM 773 C LEU A 52 -3.955 11.368 6.150 1.00 0.00 C ATOM 774 O LEU A 52 -4.035 12.533 5.762 1.00 0.00 O ATOM 775 CB LEU A 52 -2.930 9.510 4.825 1.00 0.00 C ATOM 776 CG LEU A 52 -1.775 8.548 4.546 1.00 0.00 C ATOM 777 CD1 LEU A 52 -2.303 7.203 4.073 1.00 0.00 C ATOM 778 CD2 LEU A 52 -0.823 9.141 3.517 1.00 0.00 C ATOM 0 H LEU A 52 -2.401 8.893 7.167 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.896 11.230 5.594 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -3.807 8.923 5.100 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.173 10.032 3.900 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.225 8.393 5.474 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.467 6.531 3.879 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.943 6.772 4.843 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.878 7.340 3.157 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.007 8.442 3.331 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.361 9.326 2.587 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.418 10.080 3.895 1.00 0.00 H new ATOM 790 N GLU A 53 -4.943 10.747 6.787 1.00 0.00 N ATOM 791 CA GLU A 53 -6.207 11.416 7.072 1.00 0.00 C ATOM 792 C GLU A 53 -5.972 12.733 7.806 1.00 0.00 C ATOM 793 O GLU A 53 -6.842 13.603 7.839 1.00 0.00 O ATOM 794 CB GLU A 53 -7.113 10.509 7.907 1.00 0.00 C ATOM 795 CG GLU A 53 -8.425 11.162 8.309 1.00 0.00 C ATOM 796 CD GLU A 53 -9.255 10.287 9.228 1.00 0.00 C ATOM 797 OE1 GLU A 53 -8.711 9.817 10.249 1.00 0.00 O ATOM 798 OE2 GLU A 53 -10.447 10.073 8.926 1.00 0.00 O ATOM 0 H GLU A 53 -4.892 9.783 7.115 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.697 11.631 6.122 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.327 9.603 7.341 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.578 10.204 8.806 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.217 12.110 8.806 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.002 11.391 7.413 1.00 0.00 H new ATOM 805 N LYS A 54 -4.789 12.872 8.395 1.00 0.00 N ATOM 806 CA LYS A 54 -4.436 14.082 9.128 1.00 0.00 C ATOM 807 C LYS A 54 -3.468 14.943 8.324 1.00 0.00 C ATOM 808 O LYS A 54 -3.567 16.170 8.322 1.00 0.00 O ATOM 809 CB LYS A 54 -3.814 13.721 10.479 1.00 0.00 C ATOM 810 CG LYS A 54 -2.985 14.840 11.085 1.00 0.00 C ATOM 811 CD LYS A 54 -3.861 15.977 11.584 1.00 0.00 C ATOM 812 CE LYS A 54 -4.280 15.765 13.031 1.00 0.00 C ATOM 813 NZ LYS A 54 -5.140 16.874 13.528 1.00 0.00 N ATOM 0 H LYS A 54 -4.058 12.161 8.379 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.348 14.654 9.296 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -4.608 13.451 11.175 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -3.185 12.840 10.356 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -2.391 14.448 11.911 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.285 15.219 10.341 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.321 16.920 11.495 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.748 16.057 10.955 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.818 14.821 13.119 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.392 15.685 13.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -5.404 16.692 14.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.618 17.772 13.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -6.000 16.934 12.946 1.00 0.00 H new ATOM 827 N ASN A 55 -2.531 14.293 7.641 1.00 0.00 N ATOM 828 CA ASN A 55 -1.545 14.999 6.832 1.00 0.00 C ATOM 829 C ASN A 55 -1.993 15.079 5.376 1.00 0.00 C ATOM 830 O ASN A 55 -2.167 16.168 4.827 1.00 0.00 O ATOM 831 CB ASN A 55 -0.186 14.302 6.922 1.00 0.00 C ATOM 832 CG ASN A 55 0.552 14.638 8.204 1.00 0.00 C ATOM 833 OD1 ASN A 55 1.552 15.356 8.188 1.00 0.00 O ATOM 834 ND2 ASN A 55 0.060 14.118 9.323 1.00 0.00 N ATOM 0 H ASN A 55 -2.434 13.278 7.632 1.00 0.00 H new ATOM 0 HA ASN A 55 -1.452 16.013 7.221 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.329 13.223 6.860 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.425 14.592 6.067 1.00 0.00 H new ATOM 0 HD21 ASN A 55 0.514 14.309 10.216 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -0.771 13.528 9.289 1.00 0.00 H new ATOM 841 N HIS A 56 -2.177 13.918 4.755 1.00 0.00 N ATOM 842 CA HIS A 56 -2.605 13.856 3.362 1.00 0.00 C ATOM 843 C HIS A 56 -4.068 13.432 3.262 1.00 0.00 C ATOM 844 O HIS A 56 -4.390 12.248 3.155 1.00 0.00 O ATOM 845 CB HIS A 56 -1.725 12.882 2.578 1.00 0.00 C ATOM 846 CG HIS A 56 -0.261 13.053 2.843 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.545 13.891 2.102 1.00 0.00 N ATOM 848 CD2 HIS A 56 0.543 12.488 3.774 1.00 0.00 C ATOM 849 CE1 HIS A 56 1.781 13.834 2.565 1.00 0.00 C ATOM 850 NE2 HIS A 56 1.806 12.989 3.581 1.00 0.00 N ATOM 0 H HIS A 56 -2.037 13.008 5.194 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.503 14.852 2.932 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -2.015 11.861 2.828 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -1.911 13.014 1.512 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.246 11.775 4.529 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.627 14.384 2.179 1.00 0.00 H new ATOM 0 HE2 HIS A 56 2.630 12.748 4.132 1.00 0.00 H new ATOM 858 N PRO A 57 -4.975 14.419 3.298 1.00 0.00 N ATOM 859 CA PRO A 57 -6.417 14.172 3.213 1.00 0.00 C ATOM 860 C PRO A 57 -6.844 13.698 1.827 1.00 0.00 C ATOM 861 O PRO A 57 -7.886 13.063 1.673 1.00 0.00 O ATOM 862 CB PRO A 57 -7.030 15.540 3.522 1.00 0.00 C ATOM 863 CG PRO A 57 -5.977 16.522 3.138 1.00 0.00 C ATOM 864 CD PRO A 57 -4.662 15.852 3.424 1.00 0.00 C ATOM 0 HA PRO A 57 -6.736 13.383 3.894 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.947 15.700 2.955 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.288 15.629 4.577 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.058 16.789 2.084 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.077 17.445 3.709 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.892 16.159 2.716 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -4.294 16.097 4.421 1.00 0.00 H new ATOM 872 N GLU A 58 -6.031 14.012 0.823 1.00 0.00 N ATOM 873 CA GLU A 58 -6.326 13.618 -0.549 1.00 0.00 C ATOM 874 C GLU A 58 -5.963 12.155 -0.785 1.00 0.00 C ATOM 875 O GLU A 58 -6.734 11.402 -1.379 1.00 0.00 O ATOM 876 CB GLU A 58 -5.565 14.508 -1.534 1.00 0.00 C ATOM 877 CG GLU A 58 -4.070 14.570 -1.269 1.00 0.00 C ATOM 878 CD GLU A 58 -3.332 15.419 -2.285 1.00 0.00 C ATOM 879 OE1 GLU A 58 -3.186 14.971 -3.441 1.00 0.00 O ATOM 880 OE2 GLU A 58 -2.900 16.534 -1.924 1.00 0.00 O ATOM 0 H GLU A 58 -5.164 14.538 0.934 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.397 13.740 -0.712 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.731 14.140 -2.546 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.975 15.517 -1.491 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.898 14.973 -0.271 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.661 13.560 -1.280 1.00 0.00 H new ATOM 887 N GLU A 59 -4.784 11.760 -0.314 1.00 0.00 N ATOM 888 CA GLU A 59 -4.318 10.388 -0.475 1.00 0.00 C ATOM 889 C GLU A 59 -5.222 9.415 0.277 1.00 0.00 C ATOM 890 O GLU A 59 -5.727 8.450 -0.297 1.00 0.00 O ATOM 891 CB GLU A 59 -2.878 10.252 0.024 1.00 0.00 C ATOM 892 CG GLU A 59 -1.835 10.564 -1.036 1.00 0.00 C ATOM 893 CD GLU A 59 -1.984 11.960 -1.609 1.00 0.00 C ATOM 894 OE1 GLU A 59 -1.558 12.925 -0.941 1.00 0.00 O ATOM 895 OE2 GLU A 59 -2.526 12.087 -2.727 1.00 0.00 O ATOM 0 H GLU A 59 -4.135 12.371 0.182 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.351 10.143 -1.537 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.732 10.920 0.873 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.722 9.236 0.387 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.840 10.457 -0.604 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -1.912 9.834 -1.842 1.00 0.00 H new ATOM 902 N PHE A 60 -5.421 9.676 1.565 1.00 0.00 N ATOM 903 CA PHE A 60 -6.262 8.824 2.397 1.00 0.00 C ATOM 904 C PHE A 60 -7.522 8.405 1.646 1.00 0.00 C ATOM 905 O PHE A 60 -7.996 7.276 1.787 1.00 0.00 O ATOM 906 CB PHE A 60 -6.642 9.551 3.688 1.00 0.00 C ATOM 907 CG PHE A 60 -7.596 8.778 4.553 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.300 7.483 4.948 1.00 0.00 C ATOM 909 CD2 PHE A 60 -8.788 9.346 4.971 1.00 0.00 C ATOM 910 CE1 PHE A 60 -8.177 6.769 5.743 1.00 0.00 C ATOM 911 CE2 PHE A 60 -9.669 8.637 5.767 1.00 0.00 C ATOM 912 CZ PHE A 60 -9.363 7.347 6.154 1.00 0.00 C ATOM 0 H PHE A 60 -5.011 10.471 2.055 1.00 0.00 H new ATOM 0 HA PHE A 60 -5.694 7.928 2.647 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -5.736 9.761 4.257 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -7.090 10.512 3.436 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.374 7.027 4.631 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.032 10.355 4.672 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -7.935 5.760 6.043 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -10.595 9.092 6.086 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.049 6.791 6.776 1.00 0.00 H new ATOM 922 N CYS A 61 -8.061 9.321 0.849 1.00 0.00 N ATOM 923 CA CYS A 61 -9.268 9.048 0.076 1.00 0.00 C ATOM 924 C CYS A 61 -9.038 7.902 -0.904 1.00 0.00 C ATOM 925 O CYS A 61 -9.643 6.838 -0.781 1.00 0.00 O ATOM 926 CB CYS A 61 -9.709 10.302 -0.680 1.00 0.00 C ATOM 927 SG CYS A 61 -11.228 10.091 -1.637 1.00 0.00 S ATOM 0 H CYS A 61 -7.682 10.259 0.721 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.056 8.756 0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -9.852 11.112 0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -8.908 10.608 -1.353 1.00 0.00 H new ATOM 0 HG CYS A 61 -11.520 11.206 -2.238 1.00 0.00 H new ATOM 933 N GLU A 62 -8.163 8.130 -1.878 1.00 0.00 N ATOM 934 CA GLU A 62 -7.856 7.117 -2.881 1.00 0.00 C ATOM 935 C GLU A 62 -7.711 5.741 -2.238 1.00 0.00 C ATOM 936 O GLU A 62 -8.103 4.728 -2.818 1.00 0.00 O ATOM 937 CB GLU A 62 -6.571 7.480 -3.628 1.00 0.00 C ATOM 938 CG GLU A 62 -5.308 6.993 -2.940 1.00 0.00 C ATOM 939 CD GLU A 62 -4.874 5.621 -3.419 1.00 0.00 C ATOM 940 OE1 GLU A 62 -5.700 4.687 -3.367 1.00 0.00 O ATOM 941 OE2 GLU A 62 -3.709 5.483 -3.846 1.00 0.00 O ATOM 0 H GLU A 62 -7.654 9.007 -1.994 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.683 7.083 -3.590 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -6.613 7.058 -4.632 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -6.519 8.563 -3.739 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -4.504 7.707 -3.118 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -5.474 6.962 -1.863 1.00 0.00 H new ATOM 948 N PHE A 63 -7.145 5.713 -1.036 1.00 0.00 N ATOM 949 CA PHE A 63 -6.946 4.461 -0.314 1.00 0.00 C ATOM 950 C PHE A 63 -8.262 3.958 0.274 1.00 0.00 C ATOM 951 O PHE A 63 -8.558 2.764 0.231 1.00 0.00 O ATOM 952 CB PHE A 63 -5.916 4.650 0.801 1.00 0.00 C ATOM 953 CG PHE A 63 -6.112 3.717 1.963 1.00 0.00 C ATOM 954 CD1 PHE A 63 -5.639 2.416 1.910 1.00 0.00 C ATOM 955 CD2 PHE A 63 -6.767 4.143 3.106 1.00 0.00 C ATOM 956 CE1 PHE A 63 -5.819 1.556 2.977 1.00 0.00 C ATOM 957 CE2 PHE A 63 -6.950 3.287 4.177 1.00 0.00 C ATOM 958 CZ PHE A 63 -6.474 1.992 4.112 1.00 0.00 C ATOM 0 H PHE A 63 -6.816 6.542 -0.541 1.00 0.00 H new ATOM 0 HA PHE A 63 -6.575 3.718 -1.020 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -4.917 4.502 0.391 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -5.964 5.678 1.159 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -5.124 2.070 1.026 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -7.139 5.155 3.162 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -5.448 0.543 2.923 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -7.464 3.631 5.062 1.00 0.00 H new ATOM 0 HZ PHE A 63 -6.614 1.322 4.947 1.00 0.00 H new ATOM 968 N VAL A 64 -9.047 4.878 0.825 1.00 0.00 N ATOM 969 CA VAL A 64 -10.331 4.529 1.421 1.00 0.00 C ATOM 970 C VAL A 64 -11.440 4.523 0.374 1.00 0.00 C ATOM 971 O VAL A 64 -12.243 5.453 0.299 1.00 0.00 O ATOM 972 CB VAL A 64 -10.711 5.508 2.549 1.00 0.00 C ATOM 973 CG1 VAL A 64 -12.071 5.152 3.129 1.00 0.00 C ATOM 974 CG2 VAL A 64 -9.644 5.510 3.633 1.00 0.00 C ATOM 0 H VAL A 64 -8.816 5.871 0.871 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.224 3.528 1.839 1.00 0.00 H new ATOM 0 HB VAL A 64 -10.773 6.512 2.130 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -12.323 5.854 3.924 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -12.826 5.206 2.345 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -12.040 4.141 3.534 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -9.928 6.207 4.422 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -9.548 4.508 4.051 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -8.690 5.817 3.204 1.00 0.00 H new