USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 308 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 1 GLY N :NH3+ 133:sc= 0.0793 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.29 K(o=-0.29,f=-4!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -106:sc= -1.37 (180deg=-4.08!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.0458 K(o=0.046,f=-3.2!) USER MOD Single : A 19 LYS NZ :NH3+ -156:sc= -0.775 (180deg=-1.42!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 165:sc= -0.0835 (180deg=-0.302) USER MOD Single : A 27 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.118) USER MOD Single : A 29 MET CE :methyl 171:sc= 0 (180deg=-0.102) USER MOD Single : A 30 ASN : amide:sc= -0.169 X(o=-0.17,f=-0.014) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.334 X(o=-0.33,f=-0.52) USER MOD Single : A 36 THR OG1 : rot 180:sc=-0.00353 USER MOD Single : A 38 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0383) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.994 -9.634 4.349 1.00 0.00 N ATOM 2 CA GLY A 1 5.794 -8.419 3.545 1.00 0.00 C ATOM 3 C GLY A 1 4.742 -8.664 2.491 1.00 0.00 C ATOM 4 O GLY A 1 4.662 -9.785 2.013 1.00 0.00 O ATOM 0 H1 GLY A 1 7.012 -9.822 4.446 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.575 -9.499 5.291 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.536 -10.441 3.879 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.490 -7.593 4.188 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.732 -8.127 3.073 1.00 0.00 H new ATOM 10 N VAL A 2 3.947 -7.634 2.113 1.00 0.00 N ATOM 11 CA VAL A 2 2.939 -7.794 1.066 1.00 0.00 C ATOM 12 C VAL A 2 3.207 -6.693 0.066 1.00 0.00 C ATOM 13 O VAL A 2 2.616 -5.629 0.172 1.00 0.00 O ATOM 14 CB VAL A 2 1.514 -7.752 1.689 1.00 0.00 C ATOM 15 CG1 VAL A 2 0.422 -7.837 0.584 1.00 0.00 C ATOM 16 CG2 VAL A 2 1.355 -8.931 2.692 1.00 0.00 C ATOM 0 H VAL A 2 3.992 -6.699 2.519 1.00 0.00 H new ATOM 0 HA VAL A 2 2.994 -8.758 0.559 1.00 0.00 H new ATOM 0 HB VAL A 2 1.388 -6.805 2.215 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.565 -7.806 1.045 1.00 0.00 H new ATOM 0 HG12 VAL A 2 0.530 -6.995 -0.100 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.535 -8.770 0.032 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.357 -8.904 3.130 1.00 0.00 H new ATOM 0 HG22 VAL A 2 1.496 -9.876 2.168 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.101 -8.840 3.482 1.00 0.00 H new ATOM 26 N ILE A 3 4.121 -6.948 -0.903 1.00 0.00 N ATOM 27 CA ILE A 3 4.425 -5.956 -1.926 1.00 0.00 C ATOM 28 C ILE A 3 3.516 -6.251 -3.088 1.00 0.00 C ATOM 29 O ILE A 3 3.182 -7.410 -3.284 1.00 0.00 O ATOM 30 CB ILE A 3 5.927 -5.993 -2.345 1.00 0.00 C ATOM 31 CG1 ILE A 3 6.871 -5.585 -1.171 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.186 -5.059 -3.564 1.00 0.00 C ATOM 33 CD1 ILE A 3 6.916 -6.569 0.030 1.00 0.00 C ATOM 0 H ILE A 3 4.644 -7.820 -0.985 1.00 0.00 H new ATOM 0 HA ILE A 3 4.257 -4.948 -1.547 1.00 0.00 H new ATOM 0 HB ILE A 3 6.150 -7.023 -2.622 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.882 -5.473 -1.564 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.562 -4.606 -0.804 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.240 -5.102 -3.838 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.579 -5.386 -4.408 1.00 0.00 H new ATOM 0 HG23 ILE A 3 5.921 -4.035 -3.301 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.602 -6.188 0.787 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.919 -6.665 0.459 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.259 -7.545 -0.312 1.00 0.00 H new ATOM 45 N ILE A 4 3.114 -5.215 -3.867 1.00 0.00 N ATOM 46 CA ILE A 4 2.272 -5.440 -5.035 1.00 0.00 C ATOM 47 C ILE A 4 2.783 -4.532 -6.145 1.00 0.00 C ATOM 48 O ILE A 4 3.091 -3.383 -5.868 1.00 0.00 O ATOM 49 CB ILE A 4 0.748 -5.269 -4.737 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.391 -3.909 -4.062 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.172 -6.480 -3.939 1.00 0.00 C ATOM 52 CD1 ILE A 4 0.542 -3.865 -2.516 1.00 0.00 C ATOM 0 H ILE A 4 3.361 -4.240 -3.700 1.00 0.00 H new ATOM 0 HA ILE A 4 2.347 -6.480 -5.353 1.00 0.00 H new ATOM 0 HB ILE A 4 0.260 -5.251 -5.711 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.024 -3.133 -4.493 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -0.639 -3.658 -4.316 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.890 -6.321 -3.753 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.306 -7.394 -4.518 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.697 -6.572 -2.988 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.269 -2.875 -2.152 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.112 -4.611 -2.065 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.576 -4.078 -2.245 1.00 0.00 H new ATOM 64 N ASN A 5 2.910 -5.034 -7.396 1.00 0.00 N ATOM 65 CA ASN A 5 3.559 -4.262 -8.462 1.00 0.00 C ATOM 66 C ASN A 5 2.495 -3.627 -9.321 1.00 0.00 C ATOM 67 O ASN A 5 2.322 -4.047 -10.456 1.00 0.00 O ATOM 68 CB ASN A 5 4.517 -5.191 -9.265 1.00 0.00 C ATOM 69 CG ASN A 5 5.578 -5.807 -8.380 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.575 -5.581 -7.180 1.00 0.00 O ATOM 71 ND2 ASN A 5 6.508 -6.601 -8.954 1.00 0.00 N ATOM 0 H ASN A 5 2.576 -5.955 -7.681 1.00 0.00 H new ATOM 0 HA ASN A 5 4.170 -3.458 -8.051 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.939 -5.982 -9.743 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.995 -4.619 -10.061 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.235 -7.031 -8.382 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.483 -6.770 -9.960 1.00 0.00 H new ATOM 78 N VAL A 6 1.777 -2.611 -8.784 1.00 0.00 N ATOM 79 CA VAL A 6 0.715 -1.945 -9.543 1.00 0.00 C ATOM 80 C VAL A 6 1.122 -0.507 -9.782 1.00 0.00 C ATOM 81 O VAL A 6 1.765 0.057 -8.912 1.00 0.00 O ATOM 82 CB VAL A 6 -0.624 -2.037 -8.756 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.780 -1.313 -9.502 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.992 -3.527 -8.511 1.00 0.00 C ATOM 0 H VAL A 6 1.918 -2.246 -7.842 1.00 0.00 H new ATOM 0 HA VAL A 6 0.567 -2.431 -10.507 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.486 -1.535 -7.798 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.698 -1.399 -8.921 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.528 -0.260 -9.628 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.925 -1.771 -10.480 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.930 -3.584 -7.960 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.102 -4.037 -9.468 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.202 -4.007 -7.933 1.00 0.00 H new ATOM 94 N LYS A 7 0.767 0.107 -10.939 1.00 0.00 N ATOM 95 CA LYS A 7 1.161 1.493 -11.194 1.00 0.00 C ATOM 96 C LYS A 7 0.357 2.347 -10.228 1.00 0.00 C ATOM 97 O LYS A 7 -0.768 2.674 -10.571 1.00 0.00 O ATOM 98 CB LYS A 7 0.901 1.886 -12.678 1.00 0.00 C ATOM 99 CG LYS A 7 1.849 1.120 -13.643 1.00 0.00 C ATOM 100 CD LYS A 7 1.481 1.251 -15.150 1.00 0.00 C ATOM 101 CE LYS A 7 1.489 2.706 -15.705 1.00 0.00 C ATOM 102 NZ LYS A 7 0.169 3.369 -15.647 1.00 0.00 N ATOM 0 H LYS A 7 0.224 -0.331 -11.684 1.00 0.00 H new ATOM 0 HA LYS A 7 2.229 1.640 -11.036 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.136 1.670 -12.937 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.044 2.960 -12.802 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.866 1.484 -13.498 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.847 0.064 -13.372 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.181 0.652 -15.733 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.490 0.824 -15.305 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.209 3.298 -15.139 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.833 2.690 -16.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.247 4.332 -16.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.517 2.826 -16.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.153 3.416 -14.659 1.00 0.00 H new ATOM 116 N CYS A 8 0.889 2.708 -9.036 1.00 0.00 N ATOM 117 CA CYS A 8 0.086 3.468 -8.069 1.00 0.00 C ATOM 118 C CYS A 8 0.123 4.920 -8.430 1.00 0.00 C ATOM 119 O CYS A 8 1.002 5.296 -9.195 1.00 0.00 O ATOM 120 CB CYS A 8 0.585 3.381 -6.599 1.00 0.00 C ATOM 121 SG CYS A 8 2.045 4.423 -6.199 1.00 0.00 S ATOM 0 H CYS A 8 1.839 2.491 -8.734 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.909 3.026 -8.120 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.234 3.664 -5.938 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.830 2.342 -6.377 1.00 0.00 H new ATOM 126 N LYS A 9 -0.787 5.739 -7.844 1.00 0.00 N ATOM 127 CA LYS A 9 -0.666 7.186 -7.958 1.00 0.00 C ATOM 128 C LYS A 9 -0.622 7.813 -6.586 1.00 0.00 C ATOM 129 O LYS A 9 0.279 8.608 -6.349 1.00 0.00 O ATOM 130 CB LYS A 9 -1.836 7.750 -8.803 1.00 0.00 C ATOM 131 CG LYS A 9 -1.631 9.256 -9.132 1.00 0.00 C ATOM 132 CD LYS A 9 -2.852 9.919 -9.831 1.00 0.00 C ATOM 133 CE LYS A 9 -3.198 9.281 -11.204 1.00 0.00 C ATOM 134 NZ LYS A 9 -3.804 7.943 -11.048 1.00 0.00 N ATOM 0 H LYS A 9 -1.589 5.417 -7.303 1.00 0.00 H new ATOM 0 HA LYS A 9 0.266 7.432 -8.467 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.922 7.183 -9.730 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.773 7.620 -8.261 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.417 9.794 -8.208 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.756 9.362 -9.773 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.720 9.846 -9.176 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.648 10.980 -9.973 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.886 9.931 -11.744 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.293 9.203 -11.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.111 7.215 -11.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.089 7.805 -10.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.639 7.866 -11.663 1.00 0.00 H new ATOM 148 N ILE A 10 -1.588 7.489 -5.681 1.00 0.00 N ATOM 149 CA ILE A 10 -1.646 8.115 -4.355 1.00 0.00 C ATOM 150 C ILE A 10 -1.513 7.095 -3.210 1.00 0.00 C ATOM 151 O ILE A 10 -2.156 6.051 -3.158 1.00 0.00 O ATOM 152 CB ILE A 10 -2.882 9.075 -4.227 1.00 0.00 C ATOM 153 CG1 ILE A 10 -4.187 8.420 -4.769 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.617 10.444 -4.945 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.504 9.071 -4.259 1.00 0.00 C ATOM 0 H ILE A 10 -2.324 6.804 -5.855 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.767 8.751 -4.251 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.024 9.266 -3.163 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.174 8.465 -5.858 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.189 7.365 -4.493 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.491 11.086 -4.838 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.752 10.930 -4.493 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.423 10.268 -6.003 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.358 8.549 -4.689 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.547 9.002 -3.172 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.531 10.119 -4.558 1.00 0.00 H new ATOM 167 N SER A 11 -0.630 7.416 -2.233 1.00 0.00 N ATOM 168 CA SER A 11 -0.421 6.522 -1.097 1.00 0.00 C ATOM 169 C SER A 11 -1.747 6.247 -0.440 1.00 0.00 C ATOM 170 O SER A 11 -1.916 5.136 0.034 1.00 0.00 O ATOM 171 CB SER A 11 0.548 7.088 -0.020 1.00 0.00 C ATOM 172 OG SER A 11 -0.011 8.222 0.665 1.00 0.00 O ATOM 0 H SER A 11 -0.070 8.268 -2.218 1.00 0.00 H new ATOM 0 HA SER A 11 0.036 5.617 -1.498 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.782 6.307 0.703 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.487 7.377 -0.493 1.00 0.00 H new ATOM 0 HG SER A 11 0.627 8.547 1.334 1.00 0.00 H new ATOM 178 N ARG A 12 -2.708 7.198 -0.399 1.00 0.00 N ATOM 179 CA ARG A 12 -3.997 6.888 0.221 1.00 0.00 C ATOM 180 C ARG A 12 -4.723 5.785 -0.526 1.00 0.00 C ATOM 181 O ARG A 12 -5.318 4.948 0.134 1.00 0.00 O ATOM 182 CB ARG A 12 -4.892 8.162 0.292 1.00 0.00 C ATOM 183 CG ARG A 12 -6.274 7.946 0.981 1.00 0.00 C ATOM 184 CD ARG A 12 -6.175 7.711 2.516 1.00 0.00 C ATOM 185 NE ARG A 12 -7.450 7.304 3.107 1.00 0.00 N ATOM 186 CZ ARG A 12 -7.630 7.129 4.395 1.00 0.00 C ATOM 187 NH1 ARG A 12 -6.707 7.314 5.308 1.00 0.00 N ATOM 188 NH2 ARG A 12 -8.825 6.738 4.750 1.00 0.00 N ATOM 0 H ARG A 12 -2.616 8.143 -0.772 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.797 6.537 1.233 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.351 8.941 0.829 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.059 8.530 -0.720 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.903 8.816 0.795 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.770 7.090 0.522 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.426 6.945 2.715 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.831 8.626 2.998 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.242 7.148 2.484 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.772 7.615 5.034 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.924 7.157 6.292 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.544 6.589 4.042 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.039 6.581 5.735 1.00 0.00 H new ATOM 202 N GLN A 13 -4.711 5.735 -1.880 1.00 0.00 N ATOM 203 CA GLN A 13 -5.493 4.706 -2.576 1.00 0.00 C ATOM 204 C GLN A 13 -4.904 3.329 -2.393 1.00 0.00 C ATOM 205 O GLN A 13 -5.675 2.391 -2.530 1.00 0.00 O ATOM 206 CB GLN A 13 -5.775 4.923 -4.093 1.00 0.00 C ATOM 207 CG GLN A 13 -4.593 4.487 -5.008 1.00 0.00 C ATOM 208 CD GLN A 13 -4.806 4.925 -6.436 1.00 0.00 C ATOM 209 OE1 GLN A 13 -4.091 5.801 -6.895 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.779 4.335 -7.162 1.00 0.00 N ATOM 0 H GLN A 13 -4.189 6.370 -2.484 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.461 4.800 -2.083 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.668 4.364 -4.373 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.991 5.977 -4.268 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.663 4.913 -4.631 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.484 3.403 -4.972 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.357 3.606 -6.743 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.937 4.618 -8.129 1.00 0.00 H new ATOM 219 N CYS A 14 -3.586 3.168 -2.107 1.00 0.00 N ATOM 220 CA CYS A 14 -3.116 1.834 -1.677 1.00 0.00 C ATOM 221 C CYS A 14 -3.270 1.592 -0.181 1.00 0.00 C ATOM 222 O CYS A 14 -3.209 0.448 0.252 1.00 0.00 O ATOM 223 CB CYS A 14 -1.635 1.574 -2.018 1.00 0.00 C ATOM 224 SG CYS A 14 -1.348 1.489 -3.803 1.00 0.00 S ATOM 0 H CYS A 14 -2.873 3.896 -2.162 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.758 1.152 -2.234 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.021 2.367 -1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.316 0.640 -1.556 1.00 0.00 H new ATOM 229 N LEU A 15 -3.455 2.647 0.644 1.00 0.00 N ATOM 230 CA LEU A 15 -3.637 2.467 2.078 1.00 0.00 C ATOM 231 C LEU A 15 -4.988 1.824 2.302 1.00 0.00 C ATOM 232 O LEU A 15 -5.045 0.933 3.134 1.00 0.00 O ATOM 233 CB LEU A 15 -3.463 3.833 2.804 1.00 0.00 C ATOM 234 CG LEU A 15 -3.786 3.837 4.321 1.00 0.00 C ATOM 235 CD1 LEU A 15 -3.020 2.741 5.111 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.442 5.224 4.936 1.00 0.00 C ATOM 0 H LEU A 15 -3.480 3.618 0.333 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.883 1.805 2.503 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.434 4.166 2.670 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.102 4.568 2.314 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.852 3.625 4.407 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.290 2.797 6.166 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.285 1.759 4.720 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.947 2.897 5.002 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.672 5.217 6.001 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.381 5.431 4.795 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.031 5.997 4.443 1.00 0.00 H new ATOM 248 N GLU A 16 -6.086 2.198 1.602 1.00 0.00 N ATOM 249 CA GLU A 16 -7.361 1.511 1.851 1.00 0.00 C ATOM 250 C GLU A 16 -7.248 -0.004 1.692 1.00 0.00 C ATOM 251 O GLU A 16 -7.529 -0.674 2.674 1.00 0.00 O ATOM 252 CB GLU A 16 -8.605 2.032 1.068 1.00 0.00 C ATOM 253 CG GLU A 16 -9.100 3.436 1.518 1.00 0.00 C ATOM 254 CD GLU A 16 -8.117 4.523 1.173 1.00 0.00 C ATOM 255 OE1 GLU A 16 -8.082 4.938 -0.016 1.00 0.00 O ATOM 256 OE2 GLU A 16 -7.375 4.971 2.088 1.00 0.00 O ATOM 0 H GLU A 16 -6.112 2.934 0.897 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.554 1.767 2.893 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.363 2.068 0.006 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.420 1.317 1.185 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.058 3.651 1.044 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.271 3.431 2.595 1.00 0.00 H new ATOM 263 N PRO A 17 -6.872 -0.643 0.556 1.00 0.00 N ATOM 264 CA PRO A 17 -6.879 -2.104 0.504 1.00 0.00 C ATOM 265 C PRO A 17 -5.870 -2.704 1.458 1.00 0.00 C ATOM 266 O PRO A 17 -6.148 -3.763 2.001 1.00 0.00 O ATOM 267 CB PRO A 17 -6.555 -2.342 -0.993 1.00 0.00 C ATOM 268 CG PRO A 17 -5.773 -1.082 -1.430 1.00 0.00 C ATOM 269 CD PRO A 17 -6.484 0.056 -0.659 1.00 0.00 C ATOM 0 HA PRO A 17 -7.808 -2.578 0.820 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.960 -3.245 -1.131 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.465 -2.467 -1.580 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.718 -1.150 -1.165 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.822 -0.931 -2.508 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.821 0.897 -0.458 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.343 0.450 -1.202 1.00 0.00 H new ATOM 277 N CYS A 18 -4.707 -2.059 1.704 1.00 0.00 N ATOM 278 CA CYS A 18 -3.781 -2.607 2.696 1.00 0.00 C ATOM 279 C CYS A 18 -4.479 -2.693 4.040 1.00 0.00 C ATOM 280 O CYS A 18 -4.241 -3.642 4.773 1.00 0.00 O ATOM 281 CB CYS A 18 -2.450 -1.799 2.711 1.00 0.00 C ATOM 282 SG CYS A 18 -1.597 -2.146 1.131 1.00 0.00 S ATOM 0 H CYS A 18 -4.405 -1.198 1.248 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.492 -3.624 2.431 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.647 -0.732 2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.829 -2.094 3.557 1.00 0.00 H new ATOM 287 N LYS A 19 -5.369 -1.744 4.412 1.00 0.00 N ATOM 288 CA LYS A 19 -6.134 -1.891 5.651 1.00 0.00 C ATOM 289 C LYS A 19 -7.144 -3.012 5.522 1.00 0.00 C ATOM 290 O LYS A 19 -7.256 -3.772 6.471 1.00 0.00 O ATOM 291 CB LYS A 19 -6.876 -0.588 6.078 1.00 0.00 C ATOM 292 CG LYS A 19 -5.957 0.362 6.894 1.00 0.00 C ATOM 293 CD LYS A 19 -6.663 1.712 7.205 1.00 0.00 C ATOM 294 CE LYS A 19 -6.050 2.450 8.427 1.00 0.00 C ATOM 295 NZ LYS A 19 -4.597 2.670 8.286 1.00 0.00 N ATOM 0 H LYS A 19 -5.565 -0.895 3.882 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.403 -2.122 6.426 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.238 -0.069 5.190 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.751 -0.847 6.674 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.669 -0.122 7.827 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.040 0.550 6.336 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.602 2.358 6.329 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.721 1.528 7.392 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.549 3.411 8.554 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.240 1.870 9.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.169 2.776 9.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.168 1.856 7.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.429 3.533 7.730 1.00 0.00 H new ATOM 309 N LYS A 20 -7.899 -3.139 4.401 1.00 0.00 N ATOM 310 CA LYS A 20 -8.977 -4.133 4.375 1.00 0.00 C ATOM 311 C LYS A 20 -8.434 -5.477 4.800 1.00 0.00 C ATOM 312 O LYS A 20 -9.066 -6.154 5.597 1.00 0.00 O ATOM 313 CB LYS A 20 -9.795 -4.253 3.045 1.00 0.00 C ATOM 314 CG LYS A 20 -9.315 -5.358 2.053 1.00 0.00 C ATOM 315 CD LYS A 20 -10.287 -5.585 0.854 1.00 0.00 C ATOM 316 CE LYS A 20 -10.165 -4.542 -0.289 1.00 0.00 C ATOM 317 NZ LYS A 20 -9.015 -4.859 -1.162 1.00 0.00 N ATOM 0 H LYS A 20 -7.784 -2.591 3.548 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.715 -3.761 5.085 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -10.838 -4.445 3.297 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.763 -3.292 2.532 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.332 -5.086 1.667 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.196 -6.296 2.596 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.107 -6.578 0.442 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.311 -5.576 1.228 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.083 -4.530 -0.877 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.044 -3.544 0.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.949 -4.151 -1.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.140 -4.847 -0.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.146 -5.802 -1.580 1.00 0.00 H new ATOM 331 N ALA A 21 -7.254 -5.872 4.271 1.00 0.00 N ATOM 332 CA ALA A 21 -6.692 -7.168 4.640 1.00 0.00 C ATOM 333 C ALA A 21 -6.271 -7.140 6.094 1.00 0.00 C ATOM 334 O ALA A 21 -6.684 -8.019 6.834 1.00 0.00 O ATOM 335 CB ALA A 21 -5.499 -7.536 3.723 1.00 0.00 C ATOM 0 H ALA A 21 -6.698 -5.327 3.612 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.454 -7.936 4.507 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.098 -8.506 4.019 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.837 -7.583 2.688 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.721 -6.778 3.816 1.00 0.00 H new ATOM 341 N GLY A 22 -5.461 -6.138 6.516 1.00 0.00 N ATOM 342 CA GLY A 22 -5.056 -6.024 7.921 1.00 0.00 C ATOM 343 C GLY A 22 -3.580 -5.714 8.046 1.00 0.00 C ATOM 344 O GLY A 22 -2.843 -6.503 8.621 1.00 0.00 O ATOM 0 H GLY A 22 -5.085 -5.412 5.906 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.637 -5.239 8.406 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.279 -6.955 8.442 1.00 0.00 H new ATOM 348 N MET A 23 -3.141 -4.556 7.498 1.00 0.00 N ATOM 349 CA MET A 23 -1.724 -4.202 7.497 1.00 0.00 C ATOM 350 C MET A 23 -1.423 -3.182 8.559 1.00 0.00 C ATOM 351 O MET A 23 -2.291 -2.383 8.872 1.00 0.00 O ATOM 352 CB MET A 23 -1.276 -3.635 6.122 1.00 0.00 C ATOM 353 CG MET A 23 -1.073 -4.742 5.051 1.00 0.00 C ATOM 354 SD MET A 23 -2.343 -6.041 5.095 1.00 0.00 S ATOM 355 CE MET A 23 -1.963 -6.826 3.500 1.00 0.00 C ATOM 0 H MET A 23 -3.750 -3.866 7.058 1.00 0.00 H new ATOM 0 HA MET A 23 -1.172 -5.120 7.701 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.022 -2.925 5.767 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.345 -3.083 6.248 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.069 -4.283 4.062 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.094 -5.198 5.194 1.00 0.00 H new ATOM 0 HE1 MET A 23 -2.446 -7.802 3.451 1.00 0.00 H new ATOM 0 HE2 MET A 23 -2.330 -6.198 2.689 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.884 -6.950 3.403 1.00 0.00 H new ATOM 365 N ARG A 24 -0.181 -3.195 9.100 1.00 0.00 N ATOM 366 CA ARG A 24 0.216 -2.142 10.021 1.00 0.00 C ATOM 367 C ARG A 24 0.479 -0.901 9.205 1.00 0.00 C ATOM 368 O ARG A 24 0.120 0.160 9.693 1.00 0.00 O ATOM 369 CB ARG A 24 1.489 -2.506 10.833 1.00 0.00 C ATOM 370 CG ARG A 24 1.929 -1.392 11.824 1.00 0.00 C ATOM 371 CD ARG A 24 0.970 -1.175 13.027 1.00 0.00 C ATOM 372 NE ARG A 24 1.458 -0.045 13.822 1.00 0.00 N ATOM 373 CZ ARG A 24 1.253 1.215 13.510 1.00 0.00 C ATOM 374 NH1 ARG A 24 0.601 1.640 12.453 1.00 0.00 N ATOM 375 NH2 ARG A 24 1.756 2.083 14.348 1.00 0.00 N ATOM 0 H ARG A 24 0.530 -3.903 8.914 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.585 -1.991 10.745 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.305 -3.425 11.389 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.306 -2.710 10.141 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.920 -1.636 12.207 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.021 -0.454 11.277 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.042 -0.978 12.672 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.923 -2.075 13.640 1.00 0.00 H new ATOM 0 HE ARG A 24 1.989 -0.249 14.669 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.205 0.969 11.794 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.490 2.641 12.290 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.264 1.761 15.172 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.641 3.082 14.178 1.00 0.00 H new ATOM 389 N PHE A 25 1.094 -0.997 7.994 1.00 0.00 N ATOM 390 CA PHE A 25 1.422 0.233 7.258 1.00 0.00 C ATOM 391 C PHE A 25 1.082 0.155 5.785 1.00 0.00 C ATOM 392 O PHE A 25 1.073 -0.941 5.247 1.00 0.00 O ATOM 393 CB PHE A 25 2.922 0.611 7.401 1.00 0.00 C ATOM 394 CG PHE A 25 3.330 0.858 8.864 1.00 0.00 C ATOM 395 CD1 PHE A 25 2.835 1.971 9.546 1.00 0.00 C ATOM 396 CD2 PHE A 25 4.212 -0.008 9.528 1.00 0.00 C ATOM 397 CE1 PHE A 25 3.227 2.230 10.868 1.00 0.00 C ATOM 398 CE2 PHE A 25 4.582 0.230 10.853 1.00 0.00 C ATOM 399 CZ PHE A 25 4.092 1.357 11.525 1.00 0.00 C ATOM 0 H PHE A 25 1.357 -1.869 7.535 1.00 0.00 H new ATOM 0 HA PHE A 25 0.802 1.005 7.714 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.536 -0.188 6.986 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.125 1.507 6.814 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.144 2.638 9.052 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.609 -0.868 9.009 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.858 3.108 11.377 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.246 -0.455 11.360 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.383 1.548 12.547 1.00 0.00 H new ATOM 409 N GLY A 26 0.815 1.327 5.148 1.00 0.00 N ATOM 410 CA GLY A 26 0.481 1.390 3.727 1.00 0.00 C ATOM 411 C GLY A 26 1.304 2.488 3.096 1.00 0.00 C ATOM 412 O GLY A 26 1.000 3.637 3.377 1.00 0.00 O ATOM 0 H GLY A 26 0.829 2.235 5.612 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.689 0.435 3.245 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.583 1.589 3.595 1.00 0.00 H new ATOM 416 N LYS A 27 2.345 2.173 2.284 1.00 0.00 N ATOM 417 CA LYS A 27 3.245 3.216 1.774 1.00 0.00 C ATOM 418 C LYS A 27 3.399 3.003 0.285 1.00 0.00 C ATOM 419 O LYS A 27 3.650 1.855 -0.042 1.00 0.00 O ATOM 420 CB LYS A 27 4.579 3.000 2.545 1.00 0.00 C ATOM 421 CG LYS A 27 5.697 4.039 2.265 1.00 0.00 C ATOM 422 CD LYS A 27 5.317 5.480 2.704 1.00 0.00 C ATOM 423 CE LYS A 27 6.570 6.394 2.790 1.00 0.00 C ATOM 424 NZ LYS A 27 7.324 6.376 1.521 1.00 0.00 N ATOM 0 H LYS A 27 2.571 1.226 1.979 1.00 0.00 H new ATOM 0 HA LYS A 27 2.888 4.235 1.920 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.364 3.005 3.614 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.961 2.009 2.301 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.605 3.735 2.786 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.925 4.039 1.199 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.605 5.902 1.995 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.821 5.448 3.674 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.265 7.415 3.022 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.213 6.060 3.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.043 7.127 1.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.789 5.453 1.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.671 6.535 0.727 1.00 0.00 H new ATOM 438 N CYS A 28 3.259 4.015 -0.619 1.00 0.00 N ATOM 439 CA CYS A 28 3.548 3.799 -2.043 1.00 0.00 C ATOM 440 C CYS A 28 4.805 4.568 -2.359 1.00 0.00 C ATOM 441 O CYS A 28 4.947 5.662 -1.839 1.00 0.00 O ATOM 442 CB CYS A 28 2.495 4.213 -3.117 1.00 0.00 C ATOM 443 SG CYS A 28 2.994 3.425 -4.705 1.00 0.00 S ATOM 0 H CYS A 28 2.955 4.960 -0.383 1.00 0.00 H new ATOM 0 HA CYS A 28 3.592 2.713 -2.127 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.497 3.887 -2.823 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.458 5.297 -3.221 1.00 0.00 H new ATOM 448 N MET A 29 5.686 4.008 -3.220 1.00 0.00 N ATOM 449 CA MET A 29 6.831 4.750 -3.717 1.00 0.00 C ATOM 450 C MET A 29 6.558 4.907 -5.193 1.00 0.00 C ATOM 451 O MET A 29 6.155 3.914 -5.777 1.00 0.00 O ATOM 452 CB MET A 29 8.130 3.945 -3.490 1.00 0.00 C ATOM 453 CG MET A 29 8.374 3.692 -1.980 1.00 0.00 C ATOM 454 SD MET A 29 9.916 2.747 -1.730 1.00 0.00 S ATOM 455 CE MET A 29 11.199 3.977 -2.139 1.00 0.00 C ATOM 0 H MET A 29 5.614 3.054 -3.573 1.00 0.00 H new ATOM 0 HA MET A 29 6.964 5.707 -3.213 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.068 2.992 -4.016 1.00 0.00 H new ATOM 0 HB3 MET A 29 8.976 4.487 -3.912 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.434 4.643 -1.451 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.532 3.144 -1.556 1.00 0.00 H new ATOM 0 HE1 MET A 29 12.180 3.581 -1.875 1.00 0.00 H new ATOM 0 HE2 MET A 29 11.170 4.191 -3.207 1.00 0.00 H new ATOM 0 HE3 MET A 29 11.015 4.894 -1.580 1.00 0.00 H new ATOM 465 N ASN A 30 6.750 6.118 -5.770 1.00 0.00 N ATOM 466 CA ASN A 30 6.298 6.386 -7.133 1.00 0.00 C ATOM 467 C ASN A 30 6.561 5.201 -8.035 1.00 0.00 C ATOM 468 O ASN A 30 7.659 5.092 -8.557 1.00 0.00 O ATOM 469 CB ASN A 30 6.970 7.673 -7.681 1.00 0.00 C ATOM 470 CG ASN A 30 6.475 7.973 -9.077 1.00 0.00 C ATOM 471 OD1 ASN A 30 5.561 8.771 -9.219 1.00 0.00 O ATOM 472 ND2 ASN A 30 7.050 7.345 -10.126 1.00 0.00 N ATOM 0 H ASN A 30 7.209 6.905 -5.311 1.00 0.00 H new ATOM 0 HA ASN A 30 5.220 6.548 -7.114 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.751 8.514 -7.022 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.053 7.549 -7.691 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.723 7.531 -11.074 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.811 6.684 -9.970 1.00 0.00 H new ATOM 479 N GLY A 31 5.565 4.300 -8.214 1.00 0.00 N ATOM 480 CA GLY A 31 5.775 3.112 -9.031 1.00 0.00 C ATOM 481 C GLY A 31 4.960 1.967 -8.479 1.00 0.00 C ATOM 482 O GLY A 31 3.985 1.595 -9.114 1.00 0.00 O ATOM 0 H GLY A 31 4.633 4.382 -7.808 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.487 3.312 -10.063 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.832 2.847 -9.041 1.00 0.00 H new ATOM 486 N LYS A 32 5.336 1.415 -7.299 1.00 0.00 N ATOM 487 CA LYS A 32 4.698 0.194 -6.795 1.00 0.00 C ATOM 488 C LYS A 32 4.244 0.390 -5.371 1.00 0.00 C ATOM 489 O LYS A 32 4.819 1.253 -4.727 1.00 0.00 O ATOM 490 CB LYS A 32 5.732 -0.960 -6.846 1.00 0.00 C ATOM 491 CG LYS A 32 6.222 -1.202 -8.300 1.00 0.00 C ATOM 492 CD LYS A 32 7.269 -2.347 -8.356 1.00 0.00 C ATOM 493 CE LYS A 32 7.766 -2.589 -9.805 1.00 0.00 C ATOM 494 NZ LYS A 32 8.766 -3.675 -9.858 1.00 0.00 N ATOM 0 H LYS A 32 6.065 1.794 -6.695 1.00 0.00 H new ATOM 0 HA LYS A 32 3.830 -0.042 -7.411 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.582 -0.721 -6.207 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.284 -1.872 -6.452 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.373 -1.451 -8.936 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.660 -0.286 -8.696 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.116 -2.099 -7.716 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.829 -3.264 -7.963 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.920 -2.840 -10.444 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.202 -1.671 -10.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.078 -3.812 -10.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.584 -3.423 -9.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.341 -4.556 -9.504 1.00 0.00 H new ATOM 508 N CYS A 33 3.244 -0.388 -4.875 1.00 0.00 N ATOM 509 CA CYS A 33 2.772 -0.211 -3.500 1.00 0.00 C ATOM 510 C CYS A 33 3.424 -1.232 -2.593 1.00 0.00 C ATOM 511 O CYS A 33 3.514 -2.388 -2.977 1.00 0.00 O ATOM 512 CB CYS A 33 1.223 -0.147 -3.366 1.00 0.00 C ATOM 513 SG CYS A 33 0.678 1.511 -3.893 1.00 0.00 S ATOM 0 H CYS A 33 2.768 -1.121 -5.401 1.00 0.00 H new ATOM 0 HA CYS A 33 3.089 0.777 -3.168 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.755 -0.915 -3.982 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.922 -0.337 -2.336 1.00 0.00 H new ATOM 518 N HIS A 34 3.898 -0.796 -1.398 1.00 0.00 N ATOM 519 CA HIS A 34 4.626 -1.656 -0.471 1.00 0.00 C ATOM 520 C HIS A 34 3.918 -1.554 0.861 1.00 0.00 C ATOM 521 O HIS A 34 4.027 -0.509 1.487 1.00 0.00 O ATOM 522 CB HIS A 34 6.095 -1.161 -0.338 1.00 0.00 C ATOM 523 CG HIS A 34 6.888 -1.562 -1.557 1.00 0.00 C ATOM 524 ND1 HIS A 34 7.881 -2.423 -1.536 1.00 0.00 N ATOM 525 CD2 HIS A 34 6.693 -1.117 -2.814 1.00 0.00 C ATOM 526 CE1 HIS A 34 8.335 -2.594 -2.737 1.00 0.00 C ATOM 527 NE2 HIS A 34 7.695 -1.861 -3.529 1.00 0.00 N ATOM 0 H HIS A 34 3.779 0.161 -1.064 1.00 0.00 H new ATOM 0 HA HIS A 34 4.650 -2.688 -0.821 1.00 0.00 H new ATOM 0 HB2 HIS A 34 6.113 -0.077 -0.223 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.550 -1.584 0.557 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.978 -0.397 -3.184 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.138 -3.262 -3.013 1.00 0.00 H new ATOM 0 HE2 HIS A 34 7.861 -1.801 -4.534 1.00 0.00 H new ATOM 535 N CYS A 35 3.196 -2.613 1.302 1.00 0.00 N ATOM 536 CA CYS A 35 2.563 -2.588 2.621 1.00 0.00 C ATOM 537 C CYS A 35 3.203 -3.623 3.512 1.00 0.00 C ATOM 538 O CYS A 35 3.875 -4.490 2.974 1.00 0.00 O ATOM 539 CB CYS A 35 1.040 -2.828 2.467 1.00 0.00 C ATOM 540 SG CYS A 35 0.313 -1.517 1.428 1.00 0.00 S ATOM 0 H CYS A 35 3.046 -3.470 0.770 1.00 0.00 H new ATOM 0 HA CYS A 35 2.706 -1.613 3.087 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.860 -3.804 2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.562 -2.836 3.447 1.00 0.00 H new ATOM 545 N THR A 36 3.014 -3.536 4.857 1.00 0.00 N ATOM 546 CA THR A 36 3.606 -4.521 5.770 1.00 0.00 C ATOM 547 C THR A 36 2.504 -5.059 6.659 1.00 0.00 C ATOM 548 O THR A 36 1.733 -4.220 7.112 1.00 0.00 O ATOM 549 CB THR A 36 4.747 -3.936 6.651 1.00 0.00 C ATOM 550 OG1 THR A 36 4.223 -3.234 7.786 1.00 0.00 O ATOM 551 CG2 THR A 36 5.691 -3.024 5.825 1.00 0.00 C ATOM 0 H THR A 36 2.467 -2.806 5.314 1.00 0.00 H new ATOM 0 HA THR A 36 4.058 -5.308 5.166 1.00 0.00 H new ATOM 0 HB THR A 36 5.335 -4.777 7.019 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.963 -2.879 8.321 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.476 -2.632 6.472 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.140 -3.602 5.017 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.121 -2.196 5.405 1.00 0.00 H new ATOM 559 N PRO A 37 2.398 -6.395 6.918 1.00 0.00 N ATOM 560 CA PRO A 37 1.247 -6.927 7.631 1.00 0.00 C ATOM 561 C PRO A 37 1.299 -6.541 9.088 1.00 0.00 C ATOM 562 O PRO A 37 2.373 -6.168 9.534 1.00 0.00 O ATOM 563 CB PRO A 37 1.457 -8.451 7.450 1.00 0.00 C ATOM 564 CG PRO A 37 2.992 -8.585 7.361 1.00 0.00 C ATOM 565 CD PRO A 37 3.399 -7.369 6.496 1.00 0.00 C ATOM 0 HA PRO A 37 0.284 -6.564 7.271 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.051 -9.016 8.289 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.967 -8.821 6.549 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.457 -8.553 8.346 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.289 -9.526 6.899 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.416 -7.035 6.703 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.345 -7.583 5.429 1.00 0.00 H new ATOM 573 N LYS A 38 0.171 -6.632 9.835 1.00 0.00 N ATOM 574 CA LYS A 38 0.223 -6.384 11.276 1.00 0.00 C ATOM 575 C LYS A 38 0.295 -7.724 11.960 1.00 0.00 C ATOM 576 O LYS A 38 1.280 -8.059 12.598 1.00 0.00 O ATOM 577 CB LYS A 38 -1.021 -5.600 11.776 1.00 0.00 C ATOM 578 CG LYS A 38 -0.853 -5.161 13.259 1.00 0.00 C ATOM 579 CD LYS A 38 -2.035 -4.303 13.793 1.00 0.00 C ATOM 580 CE LYS A 38 -3.383 -5.064 13.937 1.00 0.00 C ATOM 581 NZ LYS A 38 -3.286 -6.170 14.914 1.00 0.00 N ATOM 582 OXT LYS A 38 -0.736 -8.560 11.867 1.00 0.00 O ATOM 0 H LYS A 38 -0.751 -6.868 9.469 1.00 0.00 H new ATOM 0 HA LYS A 38 1.095 -5.771 11.507 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.176 -4.722 11.150 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.910 -6.223 11.677 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.749 -6.049 13.882 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.072 -4.592 13.358 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.759 -3.895 14.765 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.182 -3.456 13.123 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -4.162 -4.369 14.251 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -3.682 -5.461 12.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -4.224 -6.600 15.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -2.623 -6.889 14.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.943 -5.801 15.824 1.00 0.00 H new TER 596 LYS A 38