USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 511 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 Single : A 0 MET CE :methyl -159:sc= -0.0252 (180deg=-0.116) USER MOD Single : A 0 MET N :NH3+ -158:sc= 0.911 (180deg=0.123) USER MOD Single : A 2 LYS NZ :NH3+ 172:sc=-0.00143 (180deg=-0.0743) USER MOD Single : A 4 ASN : amide:sc= 0.0192 K(o=0.019,f=-6.4!) USER MOD Single : A 5 LYS NZ :NH3+ -174:sc= 0.784 (180deg=0.764) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= 0.87 (180deg=0.774) USER MOD Single : A 19 ASN : amide:sc= -0.393 K(o=-0.39,f=-1.2) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 178:sc= 0.819 (180deg=0.818) USER MOD Single : A 24 MET CE :methyl -138:sc= 0 (180deg=-1.21) USER MOD Single : A 26 MET CE :methyl -169:sc= 0 (180deg=-0.0856) USER MOD Single : A 27 MET CE :methyl -166:sc= -0.0192 (180deg=-0.29) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0.719 K(o=0.72,f=-3.5!) USER MOD Single : A 46 SER OG : rot -16:sc= 1.25 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= 0.0732 K(o=0.073,f=-4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.35 USER MOD Single : A 60 ASN : amide:sc= -8.66! C(o=-8.7!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -8.471 10.088 -0.498 1.00 0.00 N ATOM 2 CA MET A 0 -7.593 10.071 -1.653 1.00 0.00 C ATOM 3 C MET A 0 -7.730 8.758 -2.425 1.00 0.00 C ATOM 4 O MET A 0 -8.834 8.235 -2.577 1.00 0.00 O ATOM 5 CB MET A 0 -6.145 10.284 -1.214 1.00 0.00 C ATOM 6 CG MET A 0 -5.915 11.548 -0.397 1.00 0.00 C ATOM 7 SD MET A 0 -5.910 13.040 -1.410 1.00 0.00 S ATOM 8 CE MET A 0 -7.572 13.643 -1.132 1.00 0.00 C ATOM 0 H1 MET A 0 -8.650 11.072 -0.212 1.00 0.00 H new ATOM 0 H2 MET A 0 -9.372 9.629 -0.740 1.00 0.00 H new ATOM 0 H3 MET A 0 -8.021 9.576 0.287 1.00 0.00 H new ATOM 0 HA MET A 0 -7.884 10.884 -2.318 1.00 0.00 H new ATOM 0 HB2 MET A 0 -5.826 9.423 -0.626 1.00 0.00 H new ATOM 0 HB3 MET A 0 -5.511 10.318 -2.100 1.00 0.00 H new ATOM 0 HG2 MET A 0 -6.693 11.632 0.362 1.00 0.00 H new ATOM 0 HG3 MET A 0 -4.964 11.468 0.129 1.00 0.00 H new ATOM 0 HE1 MET A 0 -7.855 14.316 -1.941 1.00 0.00 H new ATOM 0 HE2 MET A 0 -8.264 12.801 -1.101 1.00 0.00 H new ATOM 0 HE3 MET A 0 -7.611 14.179 -0.184 1.00 0.00 H new ATOM 21 N LEU A 1 -6.594 8.260 -2.892 1.00 0.00 N ATOM 22 CA LEU A 1 -6.580 7.047 -3.690 1.00 0.00 C ATOM 23 C LEU A 1 -7.024 5.866 -2.825 1.00 0.00 C ATOM 24 O LEU A 1 -7.334 6.038 -1.647 1.00 0.00 O ATOM 25 CB LEU A 1 -5.184 6.804 -4.276 1.00 0.00 C ATOM 26 CG LEU A 1 -4.929 7.449 -5.645 1.00 0.00 C ATOM 27 CD1 LEU A 1 -4.485 8.894 -5.468 1.00 0.00 C ATOM 28 CD2 LEU A 1 -3.875 6.648 -6.396 1.00 0.00 C ATOM 0 H LEU A 1 -5.676 8.676 -2.732 1.00 0.00 H new ATOM 0 HA LEU A 1 -7.274 7.155 -4.523 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -4.441 7.179 -3.572 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.026 5.729 -4.364 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.851 7.446 -6.226 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -4.307 9.342 -6.445 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -5.264 9.453 -4.949 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.566 8.923 -4.882 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -3.694 7.106 -7.368 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -2.949 6.637 -5.822 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -4.226 5.626 -6.536 1.00 0.00 H new ATOM 40 N LYS A 2 -7.041 4.695 -3.441 1.00 0.00 N ATOM 41 CA LYS A 2 -7.473 3.491 -2.751 1.00 0.00 C ATOM 42 C LYS A 2 -6.331 2.472 -2.745 1.00 0.00 C ATOM 43 O LYS A 2 -5.643 2.302 -3.751 1.00 0.00 O ATOM 44 CB LYS A 2 -8.721 2.905 -3.411 1.00 0.00 C ATOM 45 CG LYS A 2 -9.770 3.936 -3.803 1.00 0.00 C ATOM 46 CD LYS A 2 -10.416 4.563 -2.577 1.00 0.00 C ATOM 47 CE LYS A 2 -11.305 5.737 -2.958 1.00 0.00 C ATOM 48 NZ LYS A 2 -12.401 5.329 -3.878 1.00 0.00 N ATOM 0 H LYS A 2 -6.762 4.553 -4.412 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.732 3.743 -1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.421 2.354 -4.302 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.174 2.186 -2.729 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.308 4.714 -4.411 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.536 3.463 -4.418 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.007 3.813 -2.051 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.642 4.900 -1.888 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.733 6.176 -2.056 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.701 6.510 -3.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.061 6.123 -4.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.999 5.061 -4.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.910 4.518 -3.473 1.00 0.00 H new ATOM 62 N CYS A 3 -6.166 1.823 -1.603 1.00 0.00 N ATOM 63 CA CYS A 3 -5.177 0.765 -1.480 1.00 0.00 C ATOM 64 C CYS A 3 -5.907 -0.536 -1.142 1.00 0.00 C ATOM 65 O CYS A 3 -6.966 -0.517 -0.517 1.00 0.00 O ATOM 66 CB CYS A 3 -4.108 1.109 -0.440 1.00 0.00 C ATOM 67 SG CYS A 3 -3.223 2.680 -0.737 1.00 0.00 S ATOM 0 H CYS A 3 -6.700 2.009 -0.754 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.645 0.647 -2.424 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.579 1.154 0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.379 0.299 -0.408 1.00 0.00 H new ATOM 73 N ASN A 4 -5.308 -1.640 -1.569 1.00 0.00 N ATOM 74 CA ASN A 4 -5.934 -2.941 -1.404 1.00 0.00 C ATOM 75 C ASN A 4 -5.717 -3.428 0.030 1.00 0.00 C ATOM 76 O ASN A 4 -4.707 -3.104 0.652 1.00 0.00 O ATOM 77 CB ASN A 4 -5.404 -3.954 -2.403 1.00 0.00 C ATOM 78 CG ASN A 4 -5.782 -3.652 -3.827 1.00 0.00 C ATOM 79 OD1 ASN A 4 -6.869 -3.133 -4.105 1.00 0.00 O ATOM 80 ND2 ASN A 4 -4.927 -4.051 -4.735 1.00 0.00 N ATOM 0 H ASN A 4 -4.397 -1.659 -2.028 1.00 0.00 H new ATOM 0 HA ASN A 4 -7.002 -2.836 -1.596 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.318 -3.994 -2.325 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -5.779 -4.943 -2.138 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.145 -3.939 -5.725 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.043 -4.474 -4.452 1.00 0.00 H new ATOM 87 N LYS A 5 -6.683 -4.195 0.513 1.00 0.00 N ATOM 88 CA LYS A 5 -6.606 -4.735 1.860 1.00 0.00 C ATOM 89 C LYS A 5 -7.051 -6.199 1.844 1.00 0.00 C ATOM 90 O LYS A 5 -6.222 -7.102 1.753 1.00 0.00 O ATOM 91 CB LYS A 5 -7.468 -3.919 2.825 1.00 0.00 C ATOM 92 CG LYS A 5 -7.048 -2.462 2.964 1.00 0.00 C ATOM 93 CD LYS A 5 -5.729 -2.335 3.712 1.00 0.00 C ATOM 94 CE LYS A 5 -5.279 -0.884 3.802 1.00 0.00 C ATOM 95 NZ LYS A 5 -4.252 -0.685 4.861 1.00 0.00 N ATOM 0 H LYS A 5 -7.523 -4.455 -0.004 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.575 -4.676 2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.504 -3.955 2.488 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.436 -4.389 3.808 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.952 -2.013 1.975 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.823 -1.907 3.492 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.837 -2.747 4.715 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.964 -2.924 3.206 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.874 -0.569 2.840 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.141 -0.249 4.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.047 0.330 4.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.609 -1.055 5.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.382 -1.191 4.600 1.00 0.00 H new ATOM 109 N LEU A 6 -8.361 -6.388 1.934 1.00 0.00 N ATOM 110 CA LEU A 6 -8.925 -7.726 1.927 1.00 0.00 C ATOM 111 C LEU A 6 -9.150 -8.172 0.481 1.00 0.00 C ATOM 112 O LEU A 6 -9.615 -7.391 -0.349 1.00 0.00 O ATOM 113 CB LEU A 6 -10.235 -7.763 2.724 1.00 0.00 C ATOM 114 CG LEU A 6 -10.904 -9.140 2.817 1.00 0.00 C ATOM 115 CD1 LEU A 6 -10.031 -10.093 3.621 1.00 0.00 C ATOM 116 CD2 LEU A 6 -12.277 -8.997 3.457 1.00 0.00 C ATOM 0 H LEU A 6 -9.046 -5.636 2.012 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.229 -8.415 2.405 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.037 -7.404 3.734 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.938 -7.065 2.269 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.025 -9.552 1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.516 -11.068 3.681 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.062 -10.199 3.133 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.889 -9.696 4.626 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.752 -9.976 3.523 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -12.170 -8.578 4.457 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -12.894 -8.335 2.850 1.00 0.00 H new ATOM 128 N VAL A 7 -8.812 -9.428 0.223 1.00 0.00 N ATOM 129 CA VAL A 7 -9.028 -10.005 -1.092 1.00 0.00 C ATOM 130 C VAL A 7 -10.530 -10.103 -1.362 1.00 0.00 C ATOM 131 O VAL A 7 -11.327 -10.205 -0.430 1.00 0.00 O ATOM 132 CB VAL A 7 -8.386 -11.399 -1.222 1.00 0.00 C ATOM 133 CG1 VAL A 7 -6.878 -11.309 -1.032 1.00 0.00 C ATOM 134 CG2 VAL A 7 -8.992 -12.361 -0.212 1.00 0.00 C ATOM 0 H VAL A 7 -8.390 -10.061 0.903 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.554 -9.354 -1.826 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.587 -11.779 -2.224 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.439 -12.302 -1.127 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.454 -10.651 -1.791 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.659 -10.909 -0.042 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.527 -13.341 -0.318 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -8.820 -11.985 0.797 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.064 -12.447 -0.390 1.00 0.00 H new ATOM 144 N PRO A 8 -10.882 -10.068 -2.676 1.00 0.00 N ATOM 145 CA PRO A 8 -9.875 -9.975 -3.719 1.00 0.00 C ATOM 146 C PRO A 8 -9.464 -8.520 -3.954 1.00 0.00 C ATOM 147 O PRO A 8 -8.280 -8.225 -4.115 1.00 0.00 O ATOM 148 CB PRO A 8 -10.551 -10.593 -4.946 1.00 0.00 C ATOM 149 CG PRO A 8 -11.994 -10.250 -4.788 1.00 0.00 C ATOM 150 CD PRO A 8 -12.243 -10.251 -3.303 1.00 0.00 C ATOM 0 HA PRO A 8 -8.949 -10.492 -3.466 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.145 -10.184 -5.871 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.401 -11.672 -4.981 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.217 -9.276 -5.223 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.629 -10.978 -5.294 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.920 -9.447 -3.016 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.703 -11.185 -2.981 1.00 0.00 H new ATOM 158 N ILE A 9 -10.464 -7.651 -3.968 1.00 0.00 N ATOM 159 CA ILE A 9 -10.276 -6.300 -4.472 1.00 0.00 C ATOM 160 C ILE A 9 -10.493 -5.301 -3.336 1.00 0.00 C ATOM 161 O ILE A 9 -10.096 -4.141 -3.442 1.00 0.00 O ATOM 162 CB ILE A 9 -11.170 -6.055 -5.688 1.00 0.00 C ATOM 163 CG1 ILE A 9 -10.881 -7.069 -6.797 1.00 0.00 C ATOM 164 CG2 ILE A 9 -11.039 -4.613 -6.183 1.00 0.00 C ATOM 165 CD1 ILE A 9 -9.424 -6.981 -7.255 1.00 0.00 C ATOM 0 H ILE A 9 -11.407 -7.856 -3.638 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.254 -6.162 -4.824 1.00 0.00 H new ATOM 0 HB ILE A 9 -12.206 -6.199 -5.383 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.093 -8.076 -6.438 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -11.543 -6.886 -7.643 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -11.685 -4.465 -7.048 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -11.334 -3.927 -5.389 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.004 -4.418 -6.465 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.246 -7.712 -8.043 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.222 -5.980 -7.636 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.765 -7.188 -6.412 1.00 0.00 H new ATOM 177 N ALA A 10 -11.121 -5.787 -2.275 1.00 0.00 N ATOM 178 CA ALA A 10 -11.547 -4.915 -1.194 1.00 0.00 C ATOM 179 C ALA A 10 -10.438 -3.906 -0.891 1.00 0.00 C ATOM 180 O ALA A 10 -9.267 -4.271 -0.798 1.00 0.00 O ATOM 181 CB ALA A 10 -11.914 -5.760 0.028 1.00 0.00 C ATOM 0 H ALA A 10 -11.345 -6.773 -2.141 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.435 -4.353 -1.482 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -12.234 -5.106 0.840 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.725 -6.441 -0.231 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -11.045 -6.336 0.347 1.00 0.00 H new ATOM 187 N TYR A 11 -10.846 -2.653 -0.746 1.00 0.00 N ATOM 188 CA TYR A 11 -9.893 -1.564 -0.626 1.00 0.00 C ATOM 189 C TYR A 11 -10.326 -0.571 0.455 1.00 0.00 C ATOM 190 O TYR A 11 -11.495 -0.532 0.834 1.00 0.00 O ATOM 191 CB TYR A 11 -9.730 -0.850 -1.969 1.00 0.00 C ATOM 192 CG TYR A 11 -11.027 -0.326 -2.546 1.00 0.00 C ATOM 193 CD1 TYR A 11 -11.487 0.943 -2.228 1.00 0.00 C ATOM 194 CD2 TYR A 11 -11.786 -1.103 -3.408 1.00 0.00 C ATOM 195 CE1 TYR A 11 -12.672 1.426 -2.752 1.00 0.00 C ATOM 196 CE2 TYR A 11 -12.971 -0.632 -3.938 1.00 0.00 C ATOM 197 CZ TYR A 11 -13.411 0.634 -3.607 1.00 0.00 C ATOM 198 OH TYR A 11 -14.590 1.110 -4.133 1.00 0.00 O ATOM 0 H TYR A 11 -11.825 -2.369 -0.709 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.932 -1.986 -0.333 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -9.036 -0.018 -1.845 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -9.278 -1.539 -2.683 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -10.910 1.565 -1.560 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -11.444 -2.094 -3.669 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -13.017 2.416 -2.494 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.550 -1.250 -4.608 1.00 0.00 H new ATOM 0 HH TYR A 11 -14.986 0.429 -4.716 1.00 0.00 H new ATOM 208 N LYS A 12 -9.359 0.207 0.922 1.00 0.00 N ATOM 209 CA LYS A 12 -9.640 1.247 1.896 1.00 0.00 C ATOM 210 C LYS A 12 -9.165 2.594 1.349 1.00 0.00 C ATOM 211 O LYS A 12 -8.268 2.646 0.509 1.00 0.00 O ATOM 212 CB LYS A 12 -8.966 0.936 3.233 1.00 0.00 C ATOM 213 CG LYS A 12 -9.658 -0.147 4.049 1.00 0.00 C ATOM 214 CD LYS A 12 -8.983 -0.339 5.399 1.00 0.00 C ATOM 215 CE LYS A 12 -9.711 -1.375 6.242 1.00 0.00 C ATOM 216 NZ LYS A 12 -9.110 -1.516 7.595 1.00 0.00 N ATOM 0 H LYS A 12 -8.380 0.137 0.643 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.715 1.291 2.071 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.937 0.630 3.045 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.924 1.850 3.826 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.704 0.120 4.198 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.644 -1.086 3.496 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.949 -0.651 5.249 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.955 0.611 5.932 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.759 -1.092 6.339 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.687 -2.338 5.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.636 -2.232 8.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.117 -1.811 7.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.156 -0.604 8.092 1.00 0.00 H new ATOM 230 N THR A 13 -9.788 3.653 1.847 1.00 0.00 N ATOM 231 CA THR A 13 -9.566 4.979 1.299 1.00 0.00 C ATOM 232 C THR A 13 -8.359 5.638 1.970 1.00 0.00 C ATOM 233 O THR A 13 -8.299 5.732 3.194 1.00 0.00 O ATOM 234 CB THR A 13 -10.803 5.880 1.473 1.00 0.00 C ATOM 235 OG1 THR A 13 -11.924 5.290 0.802 1.00 0.00 O ATOM 236 CG2 THR A 13 -10.543 7.263 0.898 1.00 0.00 C ATOM 0 H THR A 13 -10.447 3.618 2.625 1.00 0.00 H new ATOM 0 HA THR A 13 -9.374 4.862 0.232 1.00 0.00 H new ATOM 0 HB THR A 13 -11.016 5.976 2.538 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.711 5.863 0.915 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.429 7.885 1.031 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.699 7.719 1.415 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.315 7.178 -0.165 1.00 0.00 H new ATOM 244 N CYS A 14 -7.426 6.076 1.136 1.00 0.00 N ATOM 245 CA CYS A 14 -6.212 6.701 1.633 1.00 0.00 C ATOM 246 C CYS A 14 -6.580 8.059 2.233 1.00 0.00 C ATOM 247 O CYS A 14 -7.454 8.751 1.719 1.00 0.00 O ATOM 248 CB CYS A 14 -5.151 6.830 0.538 1.00 0.00 C ATOM 249 SG CYS A 14 -4.493 5.240 -0.085 1.00 0.00 S ATOM 0 H CYS A 14 -7.487 6.010 0.120 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.768 6.072 2.405 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.578 7.383 -0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.322 7.424 0.923 1.00 0.00 H new ATOM 255 N PRO A 15 -5.873 8.407 3.343 1.00 0.00 N ATOM 256 CA PRO A 15 -6.101 9.680 4.004 1.00 0.00 C ATOM 257 C PRO A 15 -5.454 10.827 3.224 1.00 0.00 C ATOM 258 O PRO A 15 -4.495 10.614 2.481 1.00 0.00 O ATOM 259 CB PRO A 15 -5.477 9.495 5.390 1.00 0.00 C ATOM 260 CG PRO A 15 -4.352 8.541 5.168 1.00 0.00 C ATOM 261 CD PRO A 15 -4.835 7.601 4.095 1.00 0.00 C ATOM 0 HA PRO A 15 -7.156 9.945 4.068 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.120 10.442 5.794 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.201 9.097 6.101 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.448 9.064 4.855 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.107 8.001 6.083 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.021 7.289 3.441 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.265 6.695 4.522 1.00 0.00 H new ATOM 269 N GLU A 16 -6.002 12.016 3.419 1.00 0.00 N ATOM 270 CA GLU A 16 -5.436 13.210 2.812 1.00 0.00 C ATOM 271 C GLU A 16 -3.970 13.363 3.211 1.00 0.00 C ATOM 272 O GLU A 16 -3.614 13.172 4.373 1.00 0.00 O ATOM 273 CB GLU A 16 -6.233 14.451 3.217 1.00 0.00 C ATOM 274 CG GLU A 16 -5.736 15.750 2.596 1.00 0.00 C ATOM 275 CD GLU A 16 -6.599 16.913 2.996 1.00 0.00 C ATOM 276 OE1 GLU A 16 -7.544 16.706 3.717 1.00 0.00 O ATOM 277 OE2 GLU A 16 -6.250 18.024 2.674 1.00 0.00 O ATOM 0 H GLU A 16 -6.832 12.180 3.989 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.493 13.106 1.728 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.276 14.305 2.937 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.205 14.548 4.302 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.708 15.934 2.907 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.729 15.657 1.510 1.00 0.00 H new ATOM 285 N GLY A 17 -3.151 13.709 2.225 1.00 0.00 N ATOM 286 CA GLY A 17 -1.721 13.824 2.445 1.00 0.00 C ATOM 287 C GLY A 17 -0.984 12.589 1.920 1.00 0.00 C ATOM 288 O GLY A 17 0.189 12.671 1.555 1.00 0.00 O ATOM 0 H GLY A 17 -3.453 13.913 1.272 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.343 14.717 1.946 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.522 13.945 3.510 1.00 0.00 H new ATOM 292 N LYS A 18 -1.703 11.478 1.897 1.00 0.00 N ATOM 293 CA LYS A 18 -1.181 10.262 1.295 1.00 0.00 C ATOM 294 C LYS A 18 -1.758 10.107 -0.113 1.00 0.00 C ATOM 295 O LYS A 18 -2.833 10.629 -0.409 1.00 0.00 O ATOM 296 CB LYS A 18 -1.514 9.042 2.156 1.00 0.00 C ATOM 297 CG LYS A 18 -0.869 9.052 3.536 1.00 0.00 C ATOM 298 CD LYS A 18 -1.073 7.723 4.250 1.00 0.00 C ATOM 299 CE LYS A 18 -0.155 7.598 5.457 1.00 0.00 C ATOM 300 NZ LYS A 18 -0.213 6.238 6.062 1.00 0.00 N ATOM 0 H LYS A 18 -2.642 11.393 2.285 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.095 10.333 1.231 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.596 8.980 2.274 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.199 8.142 1.627 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.197 9.256 3.440 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.295 9.858 4.134 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.111 7.635 4.569 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.882 6.903 3.558 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.870 7.819 5.158 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.436 8.340 6.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.564 6.128 6.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.123 6.114 6.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.121 5.521 5.314 1.00 0.00 H new ATOM 314 N ASN A 19 -1.021 9.386 -0.947 1.00 0.00 N ATOM 315 CA ASN A 19 -1.308 9.359 -2.369 1.00 0.00 C ATOM 316 C ASN A 19 -0.905 7.999 -2.941 1.00 0.00 C ATOM 317 O ASN A 19 -1.569 7.478 -3.838 1.00 0.00 O ATOM 318 CB ASN A 19 -0.608 10.486 -3.106 1.00 0.00 C ATOM 319 CG ASN A 19 -0.889 10.509 -4.584 1.00 0.00 C ATOM 320 OD1 ASN A 19 -2.028 10.714 -5.015 1.00 0.00 O ATOM 321 ND2 ASN A 19 0.128 10.220 -5.356 1.00 0.00 N ATOM 0 H ASN A 19 -0.225 8.816 -0.663 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.379 9.508 -2.509 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.915 11.438 -2.672 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.467 10.397 -2.951 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.000 10.155 -6.366 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.049 10.060 -4.948 1.00 0.00 H new ATOM 328 N LEU A 20 0.177 7.461 -2.399 1.00 0.00 N ATOM 329 CA LEU A 20 0.755 6.240 -2.935 1.00 0.00 C ATOM 330 C LEU A 20 0.176 5.039 -2.189 1.00 0.00 C ATOM 331 O LEU A 20 -0.246 5.160 -1.040 1.00 0.00 O ATOM 332 CB LEU A 20 2.284 6.273 -2.824 1.00 0.00 C ATOM 333 CG LEU A 20 2.954 7.532 -3.389 1.00 0.00 C ATOM 334 CD1 LEU A 20 4.467 7.417 -3.271 1.00 0.00 C ATOM 335 CD2 LEU A 20 2.540 7.719 -4.841 1.00 0.00 C ATOM 0 H LEU A 20 0.669 7.848 -1.594 1.00 0.00 H new ATOM 0 HA LEU A 20 0.504 6.154 -3.992 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.558 6.176 -1.773 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.688 5.403 -3.341 1.00 0.00 H new ATOM 0 HG LEU A 20 2.633 8.402 -2.817 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.933 8.316 -3.675 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.743 7.305 -2.222 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.811 6.547 -3.831 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.016 8.614 -5.243 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.850 6.851 -5.422 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.457 7.827 -4.900 1.00 0.00 H new ATOM 347 N CYS A 21 0.174 3.902 -2.872 1.00 0.00 N ATOM 348 CA CYS A 21 -0.197 2.649 -2.239 1.00 0.00 C ATOM 349 C CYS A 21 1.033 1.737 -2.222 1.00 0.00 C ATOM 350 O CYS A 21 1.697 1.564 -3.243 1.00 0.00 O ATOM 351 CB CYS A 21 -1.386 1.989 -2.942 1.00 0.00 C ATOM 352 SG CYS A 21 -2.981 2.863 -2.735 1.00 0.00 S ATOM 0 H CYS A 21 0.424 3.824 -3.858 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.523 2.838 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.165 1.913 -4.007 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.494 0.972 -2.566 1.00 0.00 H new ATOM 358 N TYR A 22 1.299 1.178 -1.051 1.00 0.00 N ATOM 359 CA TYR A 22 2.472 0.338 -0.872 1.00 0.00 C ATOM 360 C TYR A 22 2.074 -1.070 -0.427 1.00 0.00 C ATOM 361 O TYR A 22 0.978 -1.277 0.092 1.00 0.00 O ATOM 362 CB TYR A 22 3.425 0.967 0.146 1.00 0.00 C ATOM 363 CG TYR A 22 2.942 0.878 1.576 1.00 0.00 C ATOM 364 CD1 TYR A 22 3.230 -0.232 2.358 1.00 0.00 C ATOM 365 CD2 TYR A 22 2.200 1.904 2.142 1.00 0.00 C ATOM 366 CE1 TYR A 22 2.790 -0.320 3.664 1.00 0.00 C ATOM 367 CE2 TYR A 22 1.756 1.828 3.448 1.00 0.00 C ATOM 368 CZ TYR A 22 2.053 0.713 4.206 1.00 0.00 C ATOM 369 OH TYR A 22 1.614 0.633 5.508 1.00 0.00 O ATOM 0 H TYR A 22 0.723 1.290 -0.217 1.00 0.00 H new ATOM 0 HA TYR A 22 2.983 0.259 -1.831 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.396 0.478 0.070 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.575 2.015 -0.112 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.809 -1.041 1.938 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.965 2.777 1.552 1.00 0.00 H new ATOM 0 HE1 TYR A 22 3.021 -1.192 4.258 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.180 2.636 3.874 1.00 0.00 H new ATOM 0 HH TYR A 22 1.111 1.443 5.734 1.00 0.00 H new ATOM 379 N LYS A 23 2.988 -2.005 -0.647 1.00 0.00 N ATOM 380 CA LYS A 23 2.841 -3.340 -0.093 1.00 0.00 C ATOM 381 C LYS A 23 4.153 -3.757 0.576 1.00 0.00 C ATOM 382 O LYS A 23 5.230 -3.337 0.154 1.00 0.00 O ATOM 383 CB LYS A 23 2.445 -4.340 -1.181 1.00 0.00 C ATOM 384 CG LYS A 23 3.449 -4.461 -2.320 1.00 0.00 C ATOM 385 CD LYS A 23 3.006 -5.499 -3.340 1.00 0.00 C ATOM 386 CE LYS A 23 1.539 -5.327 -3.706 1.00 0.00 C ATOM 387 NZ LYS A 23 1.113 -6.286 -4.761 1.00 0.00 N ATOM 0 H LYS A 23 3.833 -1.864 -1.201 1.00 0.00 H new ATOM 0 HA LYS A 23 2.046 -3.332 0.652 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.312 -5.321 -0.725 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.480 -4.046 -1.593 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.565 -3.494 -2.809 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.425 -4.735 -1.920 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.619 -5.414 -4.237 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.167 -6.499 -2.937 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.924 -5.469 -2.817 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.369 -4.308 -4.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.100 -6.159 -4.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.658 -6.112 -5.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.283 -7.259 -4.435 1.00 0.00 H new ATOM 401 N MET A 24 4.019 -4.577 1.607 1.00 0.00 N ATOM 402 CA MET A 24 5.177 -5.025 2.363 1.00 0.00 C ATOM 403 C MET A 24 5.395 -6.530 2.190 1.00 0.00 C ATOM 404 O MET A 24 4.447 -7.308 2.264 1.00 0.00 O ATOM 405 CB MET A 24 5.008 -4.675 3.840 1.00 0.00 C ATOM 406 CG MET A 24 4.933 -3.182 4.129 1.00 0.00 C ATOM 407 SD MET A 24 4.924 -2.816 5.895 1.00 0.00 S ATOM 408 CE MET A 24 3.272 -3.343 6.340 1.00 0.00 C ATOM 0 H MET A 24 3.126 -4.943 1.937 1.00 0.00 H new ATOM 0 HA MET A 24 6.058 -4.511 1.978 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.100 -5.151 4.212 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.842 -5.099 4.399 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.782 -2.682 3.663 1.00 0.00 H new ATOM 0 HG3 MET A 24 4.032 -2.772 3.672 1.00 0.00 H new ATOM 0 HE1 MET A 24 2.830 -2.618 7.023 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.659 -3.416 5.442 1.00 0.00 H new ATOM 0 HE3 MET A 24 3.320 -4.317 6.827 1.00 0.00 H new ATOM 418 N PHE A 25 6.649 -6.892 1.967 1.00 0.00 N ATOM 419 CA PHE A 25 7.032 -8.293 1.942 1.00 0.00 C ATOM 420 C PHE A 25 7.902 -8.648 3.149 1.00 0.00 C ATOM 421 O PHE A 25 8.351 -7.762 3.874 1.00 0.00 O ATOM 422 CB PHE A 25 7.841 -8.514 0.661 1.00 0.00 C ATOM 423 CG PHE A 25 7.063 -8.226 -0.623 1.00 0.00 C ATOM 424 CD1 PHE A 25 6.472 -9.247 -1.303 1.00 0.00 C ATOM 425 CD2 PHE A 25 6.962 -6.953 -1.089 1.00 0.00 C ATOM 426 CE1 PHE A 25 5.750 -8.981 -2.496 1.00 0.00 C ATOM 427 CE2 PHE A 25 6.239 -6.687 -2.282 1.00 0.00 C ATOM 428 CZ PHE A 25 5.648 -7.707 -2.959 1.00 0.00 C ATOM 0 H PHE A 25 7.414 -6.238 1.802 1.00 0.00 H new ATOM 0 HA PHE A 25 6.142 -8.921 1.974 1.00 0.00 H new ATOM 0 HB2 PHE A 25 8.726 -7.878 0.688 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.191 -9.546 0.638 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.553 -10.259 -0.935 1.00 0.00 H new ATOM 0 HD2 PHE A 25 7.432 -6.143 -0.551 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.282 -9.791 -3.036 1.00 0.00 H new ATOM 0 HE2 PHE A 25 6.159 -5.675 -2.651 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.097 -7.505 -3.866 1.00 0.00 H new ATOM 438 N MET A 26 8.111 -9.944 3.327 1.00 0.00 N ATOM 439 CA MET A 26 9.158 -10.417 4.216 1.00 0.00 C ATOM 440 C MET A 26 10.222 -11.199 3.440 1.00 0.00 C ATOM 441 O MET A 26 9.901 -11.938 2.512 1.00 0.00 O ATOM 442 CB MET A 26 8.558 -11.284 5.321 1.00 0.00 C ATOM 443 CG MET A 26 7.592 -10.551 6.241 1.00 0.00 C ATOM 444 SD MET A 26 6.890 -11.624 7.509 1.00 0.00 S ATOM 445 CE MET A 26 5.826 -10.474 8.375 1.00 0.00 C ATOM 0 H MET A 26 7.573 -10.681 2.871 1.00 0.00 H new ATOM 0 HA MET A 26 9.640 -9.551 4.670 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.037 -12.125 4.864 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.368 -11.699 5.921 1.00 0.00 H new ATOM 0 HG2 MET A 26 8.112 -9.721 6.720 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.785 -10.122 5.647 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.473 -10.930 9.300 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.384 -9.567 8.608 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.972 -10.223 7.745 1.00 0.00 H new ATOM 455 N MET A 27 11.468 -11.006 3.851 1.00 0.00 N ATOM 456 CA MET A 27 12.593 -11.564 3.118 1.00 0.00 C ATOM 457 C MET A 27 12.347 -13.035 2.776 1.00 0.00 C ATOM 458 O MET A 27 12.834 -13.531 1.761 1.00 0.00 O ATOM 459 CB MET A 27 13.877 -11.413 3.932 1.00 0.00 C ATOM 460 CG MET A 27 14.438 -9.999 3.964 1.00 0.00 C ATOM 461 SD MET A 27 14.834 -9.370 2.321 1.00 0.00 S ATOM 462 CE MET A 27 16.212 -10.424 1.878 1.00 0.00 C ATOM 0 H MET A 27 11.723 -10.471 4.681 1.00 0.00 H new ATOM 0 HA MET A 27 12.701 -11.014 2.183 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.685 -11.738 4.955 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.634 -12.082 3.522 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.714 -9.336 4.438 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.336 -9.983 4.581 1.00 0.00 H new ATOM 0 HE1 MET A 27 16.725 -10.007 1.011 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.907 -10.486 2.716 1.00 0.00 H new ATOM 0 HE3 MET A 27 15.844 -11.421 1.637 1.00 0.00 H new ATOM 472 N SER A 28 11.589 -13.693 3.643 1.00 0.00 N ATOM 473 CA SER A 28 11.115 -15.035 3.352 1.00 0.00 C ATOM 474 C SER A 28 10.224 -15.018 2.108 1.00 0.00 C ATOM 475 O SER A 28 10.650 -15.428 1.029 1.00 0.00 O ATOM 476 CB SER A 28 10.365 -15.597 4.544 1.00 0.00 C ATOM 477 OG SER A 28 9.881 -16.890 4.299 1.00 0.00 O ATOM 0 H SER A 28 11.292 -13.322 4.545 1.00 0.00 H new ATOM 0 HA SER A 28 11.972 -15.679 3.154 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.025 -15.615 5.411 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.532 -14.939 4.791 1.00 0.00 H new ATOM 0 HG SER A 28 9.406 -17.217 5.091 1.00 0.00 H new ATOM 483 N ASP A 29 9.004 -14.539 2.300 1.00 0.00 N ATOM 484 CA ASP A 29 8.014 -14.565 1.237 1.00 0.00 C ATOM 485 C ASP A 29 8.123 -13.281 0.412 1.00 0.00 C ATOM 486 O ASP A 29 7.389 -12.323 0.650 1.00 0.00 O ATOM 487 CB ASP A 29 6.603 -14.723 1.810 1.00 0.00 C ATOM 488 CG ASP A 29 5.518 -14.923 0.761 1.00 0.00 C ATOM 489 OD1 ASP A 29 5.846 -14.998 -0.400 1.00 0.00 O ATOM 490 OD2 ASP A 29 4.393 -15.156 1.136 1.00 0.00 O ATOM 0 H ASP A 29 8.678 -14.131 3.176 1.00 0.00 H new ATOM 0 HA ASP A 29 8.206 -15.423 0.592 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.594 -15.574 2.492 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.362 -13.839 2.400 1.00 0.00 H new ATOM 496 N LEU A 30 9.043 -13.304 -0.542 1.00 0.00 N ATOM 497 CA LEU A 30 9.185 -12.198 -1.471 1.00 0.00 C ATOM 498 C LEU A 30 8.088 -12.287 -2.535 1.00 0.00 C ATOM 499 O LEU A 30 7.778 -11.297 -3.195 1.00 0.00 O ATOM 500 CB LEU A 30 10.578 -12.209 -2.114 1.00 0.00 C ATOM 501 CG LEU A 30 11.651 -11.410 -1.362 1.00 0.00 C ATOM 502 CD1 LEU A 30 11.116 -10.966 -0.007 1.00 0.00 C ATOM 503 CD2 LEU A 30 12.897 -12.266 -1.196 1.00 0.00 C ATOM 0 H LEU A 30 9.697 -14.072 -0.691 1.00 0.00 H new ATOM 0 HA LEU A 30 9.079 -11.257 -0.932 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.912 -13.243 -2.201 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.496 -11.814 -3.127 1.00 0.00 H new ATOM 0 HG LEU A 30 11.911 -10.519 -1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.884 -10.400 0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.237 -10.338 -0.151 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.844 -11.842 0.581 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.659 -11.699 -0.662 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.649 -13.164 -0.630 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.277 -12.550 -2.177 1.00 0.00 H new ATOM 515 N THR A 31 7.535 -13.484 -2.668 1.00 0.00 N ATOM 516 CA THR A 31 6.592 -13.755 -3.741 1.00 0.00 C ATOM 517 C THR A 31 5.264 -13.047 -3.477 1.00 0.00 C ATOM 518 O THR A 31 4.690 -12.440 -4.380 1.00 0.00 O ATOM 519 CB THR A 31 6.343 -15.266 -3.909 1.00 0.00 C ATOM 520 OG1 THR A 31 7.578 -15.924 -4.222 1.00 0.00 O ATOM 521 CG2 THR A 31 5.339 -15.521 -5.023 1.00 0.00 C ATOM 0 H THR A 31 7.721 -14.276 -2.052 1.00 0.00 H new ATOM 0 HA THR A 31 7.032 -13.374 -4.663 1.00 0.00 H new ATOM 0 HB THR A 31 5.940 -15.659 -2.975 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.419 -16.885 -4.327 1.00 0.00 H new ATOM 0 HG21 THR A 31 5.176 -16.594 -5.127 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.395 -15.032 -4.781 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.726 -15.120 -5.960 1.00 0.00 H new ATOM 529 N ILE A 32 4.811 -13.149 -2.235 1.00 0.00 N ATOM 530 CA ILE A 32 3.509 -12.622 -1.869 1.00 0.00 C ATOM 531 C ILE A 32 3.663 -11.661 -0.688 1.00 0.00 C ATOM 532 O ILE A 32 4.241 -12.020 0.337 1.00 0.00 O ATOM 533 CB ILE A 32 2.519 -13.744 -1.503 1.00 0.00 C ATOM 534 CG1 ILE A 32 2.236 -14.626 -2.721 1.00 0.00 C ATOM 535 CG2 ILE A 32 1.227 -13.156 -0.956 1.00 0.00 C ATOM 536 CD1 ILE A 32 1.560 -13.896 -3.860 1.00 0.00 C ATOM 0 H ILE A 32 5.323 -13.589 -1.471 1.00 0.00 H new ATOM 0 HA ILE A 32 3.104 -12.094 -2.732 1.00 0.00 H new ATOM 0 HB ILE A 32 2.970 -14.364 -0.728 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.175 -15.047 -3.079 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.608 -15.462 -2.414 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.539 -13.962 -0.703 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.444 -12.570 -0.063 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.772 -12.514 -1.710 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.392 -14.587 -4.686 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.604 -13.498 -3.520 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.196 -13.077 -4.195 1.00 0.00 H new ATOM 548 N PRO A 33 3.127 -10.426 -0.877 1.00 0.00 N ATOM 549 CA PRO A 33 3.172 -9.422 0.173 1.00 0.00 C ATOM 550 C PRO A 33 2.220 -9.780 1.316 1.00 0.00 C ATOM 551 O PRO A 33 1.296 -10.572 1.135 1.00 0.00 O ATOM 552 CB PRO A 33 2.768 -8.125 -0.535 1.00 0.00 C ATOM 553 CG PRO A 33 1.889 -8.571 -1.653 1.00 0.00 C ATOM 554 CD PRO A 33 2.462 -9.885 -2.111 1.00 0.00 C ATOM 0 HA PRO A 33 4.153 -9.338 0.641 1.00 0.00 H new ATOM 0 HB2 PRO A 33 2.241 -7.451 0.140 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.640 -7.586 -0.906 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.858 -8.687 -1.320 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.882 -7.841 -2.463 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.685 -10.557 -2.475 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.174 -9.750 -2.925 1.00 0.00 H new ATOM 562 N VAL A 34 2.479 -9.182 2.469 1.00 0.00 N ATOM 563 CA VAL A 34 1.855 -9.631 3.702 1.00 0.00 C ATOM 564 C VAL A 34 0.855 -8.575 4.177 1.00 0.00 C ATOM 565 O VAL A 34 -0.169 -8.908 4.773 1.00 0.00 O ATOM 566 CB VAL A 34 2.895 -9.896 4.807 1.00 0.00 C ATOM 567 CG1 VAL A 34 3.930 -10.906 4.333 1.00 0.00 C ATOM 568 CG2 VAL A 34 3.571 -8.600 5.226 1.00 0.00 C ATOM 0 H VAL A 34 3.113 -8.390 2.576 1.00 0.00 H new ATOM 0 HA VAL A 34 1.342 -10.571 3.498 1.00 0.00 H new ATOM 0 HB VAL A 34 2.378 -10.311 5.673 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.657 -11.081 5.126 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.435 -11.844 4.081 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.441 -10.517 3.452 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.302 -8.807 6.007 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.074 -8.158 4.366 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.822 -7.905 5.605 1.00 0.00 H new ATOM 578 N LYS A 35 1.184 -7.323 3.894 1.00 0.00 N ATOM 579 CA LYS A 35 0.322 -6.219 4.276 1.00 0.00 C ATOM 580 C LYS A 35 0.482 -5.081 3.265 1.00 0.00 C ATOM 581 O LYS A 35 1.549 -4.911 2.680 1.00 0.00 O ATOM 582 CB LYS A 35 0.648 -5.738 5.691 1.00 0.00 C ATOM 583 CG LYS A 35 0.042 -6.588 6.800 1.00 0.00 C ATOM 584 CD LYS A 35 0.015 -5.835 8.122 1.00 0.00 C ATOM 585 CE LYS A 35 -1.132 -4.837 8.168 1.00 0.00 C ATOM 586 NZ LYS A 35 -1.301 -4.245 9.524 1.00 0.00 N ATOM 0 H LYS A 35 2.036 -7.049 3.405 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.714 -6.557 4.274 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.731 -5.719 5.815 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.297 -4.712 5.803 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.971 -6.880 6.525 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.619 -7.506 6.914 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.084 -6.544 8.944 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.961 -5.312 8.264 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.950 -4.042 7.445 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.056 -5.333 7.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.093 -3.571 9.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.500 -5.001 10.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.428 -3.750 9.798 1.00 0.00 H new ATOM 600 N ARG A 36 -0.597 -4.331 3.091 1.00 0.00 N ATOM 601 CA ARG A 36 -0.557 -3.143 2.254 1.00 0.00 C ATOM 602 C ARG A 36 -1.269 -1.981 2.948 1.00 0.00 C ATOM 603 O ARG A 36 -1.926 -2.171 3.970 1.00 0.00 O ATOM 604 CB ARG A 36 -1.220 -3.403 0.900 1.00 0.00 C ATOM 605 CG ARG A 36 -0.621 -4.636 0.223 1.00 0.00 C ATOM 606 CD ARG A 36 -1.350 -5.909 0.655 1.00 0.00 C ATOM 607 NE ARG A 36 -2.668 -5.990 -0.016 1.00 0.00 N ATOM 608 CZ ARG A 36 -3.564 -6.979 0.190 1.00 0.00 C ATOM 609 NH1 ARG A 36 -4.709 -6.952 -0.464 1.00 0.00 N ATOM 610 NH2 ARG A 36 -3.291 -7.981 1.052 1.00 0.00 N ATOM 0 H ARG A 36 -1.504 -4.523 3.515 1.00 0.00 H new ATOM 0 HA ARG A 36 0.490 -2.886 2.091 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.292 -3.544 1.037 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.093 -2.533 0.256 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.684 -4.527 -0.860 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.437 -4.715 0.475 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.751 -6.784 0.404 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.483 -5.913 1.737 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.914 -5.252 -0.675 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.907 -6.192 -1.114 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.396 -7.692 -0.320 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.403 -7.995 1.553 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.973 -8.724 1.202 1.00 0.00 H new ATOM 624 N GLY A 37 -1.110 -0.801 2.366 1.00 0.00 N ATOM 625 CA GLY A 37 -1.729 0.395 2.915 1.00 0.00 C ATOM 626 C GLY A 37 -1.357 1.631 2.096 1.00 0.00 C ATOM 627 O GLY A 37 -0.796 1.513 1.007 1.00 0.00 O ATOM 0 H GLY A 37 -0.562 -0.647 1.520 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.812 0.275 2.927 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.412 0.531 3.949 1.00 0.00 H new ATOM 631 N CYS A 38 -1.685 2.789 2.648 1.00 0.00 N ATOM 632 CA CYS A 38 -1.426 4.046 1.966 1.00 0.00 C ATOM 633 C CYS A 38 -0.197 4.694 2.605 1.00 0.00 C ATOM 634 O CYS A 38 0.099 4.456 3.776 1.00 0.00 O ATOM 635 CB CYS A 38 -2.689 4.862 2.238 1.00 0.00 C ATOM 636 SG CYS A 38 -4.210 4.133 1.584 1.00 0.00 S ATOM 0 H CYS A 38 -2.129 2.884 3.562 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.225 3.953 0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.797 4.992 3.315 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.564 5.856 1.808 1.00 0.00 H new ATOM 642 N ILE A 39 0.489 5.499 1.808 1.00 0.00 N ATOM 643 CA ILE A 39 1.529 6.365 2.336 1.00 0.00 C ATOM 644 C ILE A 39 1.769 7.521 1.361 1.00 0.00 C ATOM 645 O ILE A 39 1.373 7.448 0.198 1.00 0.00 O ATOM 646 CB ILE A 39 2.846 5.604 2.574 1.00 0.00 C ATOM 647 CG1 ILE A 39 3.792 6.430 3.449 1.00 0.00 C ATOM 648 CG2 ILE A 39 3.508 5.258 1.249 1.00 0.00 C ATOM 649 CD1 ILE A 39 4.834 5.607 4.170 1.00 0.00 C ATOM 0 H ILE A 39 0.345 5.570 0.801 1.00 0.00 H new ATOM 0 HA ILE A 39 1.191 6.747 3.299 1.00 0.00 H new ATOM 0 HB ILE A 39 2.618 4.675 3.097 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.295 7.170 2.826 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.204 6.979 4.184 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.438 4.720 1.436 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.838 4.631 0.660 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.723 6.174 0.700 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.466 6.263 4.769 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.341 4.885 4.821 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.448 5.078 3.441 1.00 0.00 H new ATOM 661 N ASP A 40 2.413 8.560 1.870 1.00 0.00 N ATOM 662 CA ASP A 40 2.711 9.727 1.058 1.00 0.00 C ATOM 663 C ASP A 40 4.073 9.542 0.387 1.00 0.00 C ATOM 664 O ASP A 40 4.208 9.749 -0.819 1.00 0.00 O ATOM 665 CB ASP A 40 2.695 11.001 1.908 1.00 0.00 C ATOM 666 CG ASP A 40 3.564 10.936 3.156 1.00 0.00 C ATOM 667 OD1 ASP A 40 4.025 9.866 3.481 1.00 0.00 O ATOM 668 OD2 ASP A 40 3.889 11.972 3.685 1.00 0.00 O ATOM 0 H ASP A 40 2.737 8.618 2.835 1.00 0.00 H new ATOM 0 HA ASP A 40 1.944 9.832 0.291 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.026 11.838 1.293 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.668 11.211 2.206 1.00 0.00 H new ATOM 674 N VAL A 41 5.049 9.154 1.195 1.00 0.00 N ATOM 675 CA VAL A 41 6.401 8.965 0.698 1.00 0.00 C ATOM 676 C VAL A 41 6.780 7.487 0.808 1.00 0.00 C ATOM 677 O VAL A 41 6.619 6.879 1.866 1.00 0.00 O ATOM 678 CB VAL A 41 7.422 9.821 1.472 1.00 0.00 C ATOM 679 CG1 VAL A 41 8.825 9.596 0.932 1.00 0.00 C ATOM 680 CG2 VAL A 41 7.051 11.295 1.391 1.00 0.00 C ATOM 0 H VAL A 41 4.930 8.965 2.190 1.00 0.00 H new ATOM 0 HA VAL A 41 6.424 9.284 -0.344 1.00 0.00 H new ATOM 0 HB VAL A 41 7.403 9.517 2.518 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.532 10.209 1.491 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.092 8.545 1.039 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.858 9.873 -0.122 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.783 11.885 1.943 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.042 11.611 0.348 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.062 11.446 1.824 1.00 0.00 H new ATOM 690 N CYS A 42 7.273 6.952 -0.298 1.00 0.00 N ATOM 691 CA CYS A 42 7.542 5.526 -0.383 1.00 0.00 C ATOM 692 C CYS A 42 8.732 5.207 0.524 1.00 0.00 C ATOM 693 O CYS A 42 9.810 5.777 0.365 1.00 0.00 O ATOM 694 CB CYS A 42 7.790 5.084 -1.827 1.00 0.00 C ATOM 695 SG CYS A 42 7.986 3.279 -2.053 1.00 0.00 S ATOM 0 H CYS A 42 7.493 7.479 -1.143 1.00 0.00 H new ATOM 0 HA CYS A 42 6.669 4.967 -0.045 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.959 5.425 -2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.687 5.582 -2.196 1.00 0.00 H new ATOM 701 N PRO A 43 8.491 4.271 1.480 1.00 0.00 N ATOM 702 CA PRO A 43 9.518 3.896 2.438 1.00 0.00 C ATOM 703 C PRO A 43 10.593 3.030 1.780 1.00 0.00 C ATOM 704 O PRO A 43 10.281 2.160 0.967 1.00 0.00 O ATOM 705 CB PRO A 43 8.750 3.142 3.528 1.00 0.00 C ATOM 706 CG PRO A 43 7.560 2.584 2.826 1.00 0.00 C ATOM 707 CD PRO A 43 7.204 3.600 1.774 1.00 0.00 C ATOM 0 HA PRO A 43 10.058 4.752 2.842 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.358 2.352 3.968 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.456 3.808 4.340 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.786 1.617 2.377 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.732 2.429 3.518 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.788 3.126 0.885 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.458 4.307 2.137 1.00 0.00 H new ATOM 715 N LYS A 44 11.835 3.296 2.154 1.00 0.00 N ATOM 716 CA LYS A 44 12.958 2.553 1.607 1.00 0.00 C ATOM 717 C LYS A 44 12.926 1.120 2.143 1.00 0.00 C ATOM 718 O LYS A 44 12.308 0.852 3.173 1.00 0.00 O ATOM 719 CB LYS A 44 14.282 3.234 1.956 1.00 0.00 C ATOM 720 CG LYS A 44 14.479 4.598 1.307 1.00 0.00 C ATOM 721 CD LYS A 44 15.809 5.216 1.712 1.00 0.00 C ATOM 722 CE LYS A 44 16.035 6.549 1.015 1.00 0.00 C ATOM 723 NZ LYS A 44 17.329 7.171 1.408 1.00 0.00 N ATOM 0 H LYS A 44 12.089 4.016 2.830 1.00 0.00 H new ATOM 0 HA LYS A 44 12.876 2.530 0.520 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.344 3.348 3.038 1.00 0.00 H new ATOM 0 HB3 LYS A 44 15.102 2.581 1.657 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.438 4.496 0.223 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.664 5.262 1.596 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.831 5.360 2.792 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.621 4.532 1.465 1.00 0.00 H new ATOM 0 HE2 LYS A 44 16.017 6.401 -0.065 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.218 7.228 1.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 17.444 8.077 0.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 17.337 7.336 2.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 18.111 6.535 1.153 1.00 0.00 H new ATOM 737 N ASN A 45 13.600 0.237 1.421 1.00 0.00 N ATOM 738 CA ASN A 45 13.560 -1.177 1.745 1.00 0.00 C ATOM 739 C ASN A 45 14.396 -1.432 3.002 1.00 0.00 C ATOM 740 O ASN A 45 15.435 -0.805 3.200 1.00 0.00 O ATOM 741 CB ASN A 45 14.045 -2.034 0.590 1.00 0.00 C ATOM 742 CG ASN A 45 13.147 -1.988 -0.615 1.00 0.00 C ATOM 743 OD1 ASN A 45 11.947 -1.712 -0.511 1.00 0.00 O ATOM 744 ND2 ASN A 45 13.703 -2.338 -1.747 1.00 0.00 N ATOM 0 H ASN A 45 14.176 0.474 0.613 1.00 0.00 H new ATOM 0 HA ASN A 45 12.524 -1.459 1.934 1.00 0.00 H new ATOM 0 HB2 ASN A 45 15.044 -1.707 0.301 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.133 -3.067 0.927 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.140 -2.393 -2.596 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.699 -2.556 -1.780 1.00 0.00 H new ATOM 751 N SER A 46 13.906 -2.352 3.822 1.00 0.00 N ATOM 752 CA SER A 46 14.610 -2.722 5.036 1.00 0.00 C ATOM 753 C SER A 46 15.194 -4.131 4.895 1.00 0.00 C ATOM 754 O SER A 46 14.977 -4.796 3.885 1.00 0.00 O ATOM 755 CB SER A 46 13.679 -2.641 6.230 1.00 0.00 C ATOM 756 OG SER A 46 12.667 -3.609 6.175 1.00 0.00 O ATOM 0 H SER A 46 13.030 -2.851 3.668 1.00 0.00 H new ATOM 0 HA SER A 46 15.431 -2.023 5.197 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.254 -2.770 7.147 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.229 -1.649 6.272 1.00 0.00 H new ATOM 0 HG SER A 46 12.611 -3.972 5.267 1.00 0.00 H new ATOM 762 N LEU A 47 15.922 -4.541 5.925 1.00 0.00 N ATOM 763 CA LEU A 47 16.605 -5.821 5.891 1.00 0.00 C ATOM 764 C LEU A 47 15.591 -6.943 6.118 1.00 0.00 C ATOM 765 O LEU A 47 15.803 -8.074 5.682 1.00 0.00 O ATOM 766 CB LEU A 47 17.718 -5.867 6.946 1.00 0.00 C ATOM 767 CG LEU A 47 18.856 -4.858 6.738 1.00 0.00 C ATOM 768 CD1 LEU A 47 19.826 -4.917 7.911 1.00 0.00 C ATOM 769 CD2 LEU A 47 19.570 -5.159 5.429 1.00 0.00 C ATOM 0 H LEU A 47 16.052 -4.009 6.786 1.00 0.00 H new ATOM 0 HA LEU A 47 17.069 -5.956 4.914 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.275 -5.694 7.927 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.142 -6.871 6.961 1.00 0.00 H new ATOM 0 HG LEU A 47 18.445 -3.850 6.687 1.00 0.00 H new ATOM 0 HD11 LEU A 47 20.630 -4.198 7.755 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.297 -4.675 8.833 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.246 -5.920 7.986 1.00 0.00 H new ATOM 0 HD21 LEU A 47 20.378 -4.442 5.282 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.982 -6.168 5.463 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.863 -5.083 4.603 1.00 0.00 H new ATOM 781 N LEU A 48 14.508 -6.591 6.798 1.00 0.00 N ATOM 782 CA LEU A 48 13.538 -7.585 7.225 1.00 0.00 C ATOM 783 C LEU A 48 12.389 -7.637 6.216 1.00 0.00 C ATOM 784 O LEU A 48 11.998 -8.715 5.770 1.00 0.00 O ATOM 785 CB LEU A 48 13.021 -7.263 8.632 1.00 0.00 C ATOM 786 CG LEU A 48 14.084 -7.269 9.736 1.00 0.00 C ATOM 787 CD1 LEU A 48 13.461 -6.861 11.065 1.00 0.00 C ATOM 788 CD2 LEU A 48 14.706 -8.654 9.835 1.00 0.00 C ATOM 0 H LEU A 48 14.282 -5.632 7.063 1.00 0.00 H new ATOM 0 HA LEU A 48 14.016 -8.564 7.266 1.00 0.00 H new ATOM 0 HB2 LEU A 48 12.547 -6.282 8.612 1.00 0.00 H new ATOM 0 HB3 LEU A 48 12.247 -7.985 8.891 1.00 0.00 H new ATOM 0 HG LEU A 48 14.866 -6.550 9.491 1.00 0.00 H new ATOM 0 HD11 LEU A 48 14.225 -6.869 11.842 1.00 0.00 H new ATOM 0 HD12 LEU A 48 13.042 -5.859 10.978 1.00 0.00 H new ATOM 0 HD13 LEU A 48 12.670 -7.564 11.327 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.462 -8.658 10.620 1.00 0.00 H new ATOM 0 HD22 LEU A 48 13.932 -9.384 10.072 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.170 -8.913 8.883 1.00 0.00 H new ATOM 800 N VAL A 49 11.881 -6.460 5.886 1.00 0.00 N ATOM 801 CA VAL A 49 10.717 -6.362 5.021 1.00 0.00 C ATOM 802 C VAL A 49 11.049 -5.467 3.826 1.00 0.00 C ATOM 803 O VAL A 49 11.827 -4.522 3.951 1.00 0.00 O ATOM 804 CB VAL A 49 9.493 -5.801 5.768 1.00 0.00 C ATOM 805 CG1 VAL A 49 9.050 -6.761 6.861 1.00 0.00 C ATOM 806 CG2 VAL A 49 9.807 -4.434 6.356 1.00 0.00 C ATOM 0 H VAL A 49 12.254 -5.565 6.202 1.00 0.00 H new ATOM 0 HA VAL A 49 10.463 -7.366 4.681 1.00 0.00 H new ATOM 0 HB VAL A 49 8.676 -5.690 5.055 1.00 0.00 H new ATOM 0 HG11 VAL A 49 8.184 -6.348 7.379 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.784 -7.720 6.417 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.864 -6.903 7.572 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.930 -4.053 6.880 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.639 -4.521 7.055 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.077 -3.747 5.555 1.00 0.00 H new ATOM 816 N LYS A 50 10.442 -5.794 2.694 1.00 0.00 N ATOM 817 CA LYS A 50 10.652 -5.021 1.482 1.00 0.00 C ATOM 818 C LYS A 50 9.414 -4.163 1.209 1.00 0.00 C ATOM 819 O LYS A 50 8.291 -4.585 1.481 1.00 0.00 O ATOM 820 CB LYS A 50 10.949 -5.939 0.295 1.00 0.00 C ATOM 821 CG LYS A 50 11.140 -5.212 -1.030 1.00 0.00 C ATOM 822 CD LYS A 50 11.389 -6.191 -2.167 1.00 0.00 C ATOM 823 CE LYS A 50 11.545 -5.469 -3.497 1.00 0.00 C ATOM 824 NZ LYS A 50 11.727 -6.417 -4.628 1.00 0.00 N ATOM 0 H LYS A 50 9.805 -6.584 2.591 1.00 0.00 H new ATOM 0 HA LYS A 50 11.516 -4.370 1.619 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.849 -6.515 0.513 1.00 0.00 H new ATOM 0 HB3 LYS A 50 10.132 -6.652 0.190 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.256 -4.614 -1.250 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.980 -4.522 -0.951 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.288 -6.772 -1.959 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.561 -6.897 -2.229 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.665 -4.852 -3.680 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.401 -4.797 -3.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.829 -5.884 -5.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.581 -6.989 -4.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.898 -7.042 -4.694 1.00 0.00 H new ATOM 838 N TYR A 51 9.663 -2.977 0.674 1.00 0.00 N ATOM 839 CA TYR A 51 8.586 -2.039 0.405 1.00 0.00 C ATOM 840 C TYR A 51 8.458 -1.767 -1.097 1.00 0.00 C ATOM 841 O TYR A 51 9.432 -1.399 -1.749 1.00 0.00 O ATOM 842 CB TYR A 51 8.818 -0.730 1.164 1.00 0.00 C ATOM 843 CG TYR A 51 8.780 -0.879 2.669 1.00 0.00 C ATOM 844 CD1 TYR A 51 9.939 -1.128 3.389 1.00 0.00 C ATOM 845 CD2 TYR A 51 7.585 -0.768 3.363 1.00 0.00 C ATOM 846 CE1 TYR A 51 9.909 -1.264 4.764 1.00 0.00 C ATOM 847 CE2 TYR A 51 7.544 -0.901 4.738 1.00 0.00 C ATOM 848 CZ TYR A 51 8.708 -1.150 5.435 1.00 0.00 C ATOM 849 OH TYR A 51 8.674 -1.284 6.803 1.00 0.00 O ATOM 0 H TYR A 51 10.593 -2.644 0.420 1.00 0.00 H new ATOM 0 HA TYR A 51 7.653 -2.485 0.750 1.00 0.00 H new ATOM 0 HB2 TYR A 51 9.785 -0.320 0.874 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.061 -0.007 0.861 1.00 0.00 H new ATOM 0 HD1 TYR A 51 10.880 -1.217 2.867 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.671 -0.574 2.820 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.820 -1.458 5.310 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.605 -0.810 5.264 1.00 0.00 H new ATOM 0 HH TYR A 51 7.753 -1.175 7.120 1.00 0.00 H new ATOM 859 N VAL A 52 7.247 -1.962 -1.598 1.00 0.00 N ATOM 860 CA VAL A 52 6.939 -1.592 -2.969 1.00 0.00 C ATOM 861 C VAL A 52 5.719 -0.667 -2.982 1.00 0.00 C ATOM 862 O VAL A 52 4.688 -0.985 -2.391 1.00 0.00 O ATOM 863 CB VAL A 52 6.664 -2.827 -3.848 1.00 0.00 C ATOM 864 CG1 VAL A 52 6.387 -2.407 -5.284 1.00 0.00 C ATOM 865 CG2 VAL A 52 7.838 -3.792 -3.793 1.00 0.00 C ATOM 0 H VAL A 52 6.469 -2.371 -1.080 1.00 0.00 H new ATOM 0 HA VAL A 52 7.806 -1.078 -3.383 1.00 0.00 H new ATOM 0 HB VAL A 52 5.781 -3.336 -3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 52 6.195 -3.292 -5.891 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.516 -1.753 -5.310 1.00 0.00 H new ATOM 0 HG13 VAL A 52 7.252 -1.875 -5.681 1.00 0.00 H new ATOM 0 HG21 VAL A 52 7.626 -4.658 -4.420 1.00 0.00 H new ATOM 0 HG22 VAL A 52 8.737 -3.293 -4.155 1.00 0.00 H new ATOM 0 HG23 VAL A 52 7.994 -4.117 -2.764 1.00 0.00 H new ATOM 875 N CYS A 53 5.876 0.457 -3.665 1.00 0.00 N ATOM 876 CA CYS A 53 4.814 1.447 -3.731 1.00 0.00 C ATOM 877 C CYS A 53 4.403 1.613 -5.197 1.00 0.00 C ATOM 878 O CYS A 53 5.147 1.232 -6.100 1.00 0.00 O ATOM 879 CB CYS A 53 5.239 2.775 -3.103 1.00 0.00 C ATOM 880 SG CYS A 53 6.151 2.622 -1.524 1.00 0.00 S ATOM 0 H CYS A 53 6.722 0.704 -4.178 1.00 0.00 H new ATOM 0 HA CYS A 53 3.957 1.105 -3.151 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.863 3.314 -3.816 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.349 3.382 -2.935 1.00 0.00 H new ATOM 886 N CYS A 54 3.221 2.180 -5.385 1.00 0.00 N ATOM 887 CA CYS A 54 2.753 2.507 -6.723 1.00 0.00 C ATOM 888 C CYS A 54 1.666 3.576 -6.604 1.00 0.00 C ATOM 889 O CYS A 54 0.932 3.614 -5.617 1.00 0.00 O ATOM 890 CB CYS A 54 2.254 1.265 -7.463 1.00 0.00 C ATOM 891 SG CYS A 54 1.226 0.133 -6.459 1.00 0.00 S ATOM 0 H CYS A 54 2.573 2.422 -4.635 1.00 0.00 H new ATOM 0 HA CYS A 54 3.580 2.897 -7.317 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.676 1.584 -8.331 1.00 0.00 H new ATOM 0 HB3 CYS A 54 3.115 0.713 -7.839 1.00 0.00 H new ATOM 897 N ASN A 55 1.596 4.418 -7.623 1.00 0.00 N ATOM 898 CA ASN A 55 0.924 5.699 -7.490 1.00 0.00 C ATOM 899 C ASN A 55 -0.436 5.632 -8.186 1.00 0.00 C ATOM 900 O ASN A 55 -0.912 6.630 -8.727 1.00 0.00 O ATOM 901 CB ASN A 55 1.761 6.838 -8.046 1.00 0.00 C ATOM 902 CG ASN A 55 2.062 6.706 -9.513 1.00 0.00 C ATOM 903 OD1 ASN A 55 1.811 5.663 -10.128 1.00 0.00 O ATOM 904 ND2 ASN A 55 2.670 7.728 -10.059 1.00 0.00 N ATOM 0 H ASN A 55 1.994 4.239 -8.545 1.00 0.00 H new ATOM 0 HA ASN A 55 0.780 5.903 -6.429 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.238 7.779 -7.875 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.700 6.890 -7.495 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.960 7.686 -11.036 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.854 8.566 -9.508 1.00 0.00 H new ATOM 911 N THR A 56 -1.024 4.448 -8.154 1.00 0.00 N ATOM 912 CA THR A 56 -2.343 4.249 -8.731 1.00 0.00 C ATOM 913 C THR A 56 -3.225 3.437 -7.780 1.00 0.00 C ATOM 914 O THR A 56 -2.746 2.919 -6.774 1.00 0.00 O ATOM 915 CB THR A 56 -2.265 3.534 -10.092 1.00 0.00 C ATOM 916 OG1 THR A 56 -1.595 2.276 -9.937 1.00 0.00 O ATOM 917 CG2 THR A 56 -1.507 4.386 -11.099 1.00 0.00 C ATOM 0 H THR A 56 -0.612 3.614 -7.737 1.00 0.00 H new ATOM 0 HA THR A 56 -2.782 5.235 -8.885 1.00 0.00 H new ATOM 0 HB THR A 56 -3.279 3.371 -10.458 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.548 1.822 -10.804 1.00 0.00 H new ATOM 0 HG21 THR A 56 -1.462 3.865 -12.055 1.00 0.00 H new ATOM 0 HG22 THR A 56 -2.020 5.339 -11.229 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.495 4.566 -10.735 1.00 0.00 H new ATOM 925 N ASP A 57 -4.500 3.354 -8.135 1.00 0.00 N ATOM 926 CA ASP A 57 -5.493 2.801 -7.229 1.00 0.00 C ATOM 927 C ASP A 57 -5.395 1.274 -7.243 1.00 0.00 C ATOM 928 O ASP A 57 -5.249 0.668 -8.304 1.00 0.00 O ATOM 929 CB ASP A 57 -6.902 3.256 -7.619 1.00 0.00 C ATOM 930 CG ASP A 57 -7.188 4.726 -7.341 1.00 0.00 C ATOM 931 OD1 ASP A 57 -6.979 5.152 -6.230 1.00 0.00 O ATOM 932 OD2 ASP A 57 -7.460 5.443 -8.273 1.00 0.00 O ATOM 0 H ASP A 57 -4.867 3.660 -9.036 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.296 3.165 -6.221 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.052 3.064 -8.681 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.629 2.649 -7.080 1.00 0.00 H new ATOM 938 N ARG A 58 -5.479 0.697 -6.053 1.00 0.00 N ATOM 939 CA ARG A 58 -5.563 -0.748 -5.927 1.00 0.00 C ATOM 940 C ARG A 58 -4.432 -1.417 -6.708 1.00 0.00 C ATOM 941 O ARG A 58 -4.583 -2.538 -7.191 1.00 0.00 O ATOM 942 CB ARG A 58 -6.907 -1.267 -6.442 1.00 0.00 C ATOM 943 CG ARG A 58 -8.071 -0.628 -5.683 1.00 0.00 C ATOM 944 CD ARG A 58 -9.362 -0.695 -6.500 1.00 0.00 C ATOM 945 NE ARG A 58 -10.155 0.538 -6.295 1.00 0.00 N ATOM 946 CZ ARG A 58 -11.356 0.768 -6.869 1.00 0.00 C ATOM 947 NH1 ARG A 58 -11.977 1.905 -6.617 1.00 0.00 N ATOM 948 NH2 ARG A 58 -11.911 -0.149 -7.687 1.00 0.00 N ATOM 0 H ARG A 58 -5.491 1.204 -5.168 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.472 -0.994 -4.869 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -7.000 -1.051 -7.506 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.948 -2.351 -6.332 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -8.213 -1.139 -4.731 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.834 0.411 -5.455 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.127 -0.815 -7.558 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -9.946 -1.566 -6.203 1.00 0.00 H new ATOM 0 HE ARG A 58 -9.771 1.258 -5.683 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -11.549 2.593 -5.997 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -12.885 2.095 -7.042 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.424 -1.025 -7.877 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -12.818 0.033 -8.116 1.00 0.00 H new ATOM 962 N CYS A 59 -3.322 -0.698 -6.812 1.00 0.00 N ATOM 963 CA CYS A 59 -2.215 -1.145 -7.642 1.00 0.00 C ATOM 964 C CYS A 59 -1.385 -2.148 -6.837 1.00 0.00 C ATOM 965 O CYS A 59 -0.724 -3.012 -7.410 1.00 0.00 O ATOM 966 CB CYS A 59 -1.431 0.140 -7.905 1.00 0.00 C ATOM 967 SG CYS A 59 -0.658 0.860 -6.437 1.00 0.00 S ATOM 0 H CYS A 59 -3.166 0.190 -6.335 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.509 -1.639 -8.568 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.657 -0.067 -8.644 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.103 0.877 -8.345 1.00 0.00 H new ATOM 973 N ASN A 60 -1.449 -2.000 -5.522 1.00 0.00 N ATOM 974 CA ASN A 60 -0.752 -2.912 -4.631 1.00 0.00 C ATOM 975 C ASN A 60 -1.702 -4.037 -4.218 1.00 0.00 C ATOM 976 O ASN A 60 -1.498 -5.195 -4.586 1.00 0.00 O ATOM 977 CB ASN A 60 -0.287 -2.196 -3.364 1.00 0.00 C ATOM 978 CG ASN A 60 -1.480 -1.690 -2.549 1.00 0.00 C ATOM 979 OD1 ASN A 60 -2.630 -1.906 -2.889 1.00 0.00 O ATOM 980 ND2 ASN A 60 -1.141 -1.008 -1.459 1.00 0.00 N ATOM 981 OXT ASN A 60 -2.653 -3.796 -3.528 1.00 0.00 O ATOM 0 H ASN A 60 -1.973 -1.262 -5.052 1.00 0.00 H new ATOM 0 HA ASN A 60 0.116 -3.305 -5.161 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.310 -2.876 -2.757 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.357 -1.358 -3.631 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -1.865 -0.629 -0.849 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.157 -0.864 -1.233 1.00 0.00 H new TER 988 ASN A 60