USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 357 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 MET CE :methyl -159:sc= -0.0178 (180deg=-0.379) USER MOD Single : A 1 MET N :NH3+ -161:sc= -0.0301 (180deg=-0.497) USER MOD Single : A 3 SER OG : rot 46:sc= 0.59 USER MOD Single : A 4 ASN : amide:sc= -2.59 K(o=-2.6,f=-2!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 16 LYS NZ :NH3+ -165:sc=-0.00822 (180deg=-0.23) USER MOD Single : A 18 LYS NZ :NH3+ 167:sc=-0.00122 (180deg=-0.191) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -3.12 K(o=-3.1,f=-4.2!) USER MOD Single : A 31 GLN : amide:sc= -0.0541 K(o=-0.054,f=-2.1!) USER MOD Single : A 32 LYS NZ :NH3+ -158:sc= -0.242 (180deg=-1) USER MOD Single : A 35 GLN : amide:sc= -0.158 K(o=-0.16,f=-2.3) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.205 -4.091 -14.866 1.00 0.00 N ATOM 2 CA MET A 1 2.847 -5.335 -15.376 1.00 0.00 C ATOM 3 C MET A 1 2.118 -6.548 -14.797 1.00 0.00 C ATOM 4 O MET A 1 0.942 -6.771 -15.091 1.00 0.00 O ATOM 5 CB MET A 1 4.328 -5.347 -14.970 1.00 0.00 C ATOM 6 CG MET A 1 4.992 -4.032 -15.391 1.00 0.00 C ATOM 7 SD MET A 1 4.624 -3.692 -17.130 1.00 0.00 S ATOM 8 CE MET A 1 5.684 -4.972 -17.845 1.00 0.00 C ATOM 0 H1 MET A 1 2.463 -3.291 -15.479 1.00 0.00 H new ATOM 0 H2 MET A 1 1.172 -4.208 -14.866 1.00 0.00 H new ATOM 0 H3 MET A 1 2.532 -3.904 -13.897 1.00 0.00 H new ATOM 0 HA MET A 1 2.784 -5.372 -16.464 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.418 -5.482 -13.892 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.837 -6.189 -15.440 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.631 -3.215 -14.766 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.070 -4.094 -15.243 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.908 -4.721 -18.882 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.613 -5.034 -17.278 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.171 -5.933 -17.807 1.00 0.00 H new ATOM 20 N ILE A 2 2.817 -7.329 -13.974 1.00 0.00 N ATOM 21 CA ILE A 2 2.218 -8.513 -13.365 1.00 0.00 C ATOM 22 C ILE A 2 1.167 -8.110 -12.333 1.00 0.00 C ATOM 23 O ILE A 2 1.177 -6.986 -11.829 1.00 0.00 O ATOM 24 CB ILE A 2 3.308 -9.363 -12.700 1.00 0.00 C ATOM 25 CG1 ILE A 2 2.735 -10.740 -12.336 1.00 0.00 C ATOM 26 CG2 ILE A 2 3.808 -8.667 -11.429 1.00 0.00 C ATOM 27 CD1 ILE A 2 3.876 -11.706 -12.002 1.00 0.00 C ATOM 0 H ILE A 2 3.790 -7.164 -13.716 1.00 0.00 H new ATOM 0 HA ILE A 2 1.731 -9.099 -14.144 1.00 0.00 H new ATOM 0 HB ILE A 2 4.139 -9.485 -13.394 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.062 -10.650 -11.484 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.147 -11.131 -13.167 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.582 -9.276 -10.961 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.220 -7.691 -11.687 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.978 -8.539 -10.734 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.463 -12.681 -11.744 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.532 -11.806 -12.866 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.445 -11.318 -11.157 1.00 0.00 H new ATOM 39 N SER A 3 0.265 -9.036 -12.022 1.00 0.00 N ATOM 40 CA SER A 3 -0.788 -8.770 -11.049 1.00 0.00 C ATOM 41 C SER A 3 -1.281 -10.073 -10.429 1.00 0.00 C ATOM 42 O SER A 3 -1.949 -10.872 -11.088 1.00 0.00 O ATOM 43 CB SER A 3 -1.955 -8.044 -11.720 1.00 0.00 C ATOM 44 OG SER A 3 -2.382 -8.790 -12.855 1.00 0.00 O ATOM 0 H SER A 3 0.242 -9.972 -12.427 1.00 0.00 H new ATOM 0 HA SER A 3 -0.378 -8.137 -10.262 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.779 -7.927 -11.016 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.650 -7.042 -12.022 1.00 0.00 H new ATOM 0 HG SER A 3 -2.454 -9.738 -12.615 1.00 0.00 H new ATOM 50 N ASN A 4 -0.946 -10.275 -9.158 1.00 0.00 N ATOM 51 CA ASN A 4 -1.355 -11.479 -8.443 1.00 0.00 C ATOM 52 C ASN A 4 -1.472 -11.186 -6.947 1.00 0.00 C ATOM 53 O ASN A 4 -1.723 -10.048 -6.550 1.00 0.00 O ATOM 54 CB ASN A 4 -0.350 -12.613 -8.690 1.00 0.00 C ATOM 55 CG ASN A 4 0.974 -12.318 -7.989 1.00 0.00 C ATOM 56 OD1 ASN A 4 1.381 -13.058 -7.095 1.00 0.00 O ATOM 57 ND2 ASN A 4 1.671 -11.275 -8.346 1.00 0.00 N ATOM 0 H ASN A 4 -0.393 -9.622 -8.603 1.00 0.00 H new ATOM 0 HA ASN A 4 -2.330 -11.795 -8.815 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.759 -13.555 -8.325 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.183 -12.732 -9.761 1.00 0.00 H new ATOM 0 HD21 ASN A 4 2.557 -11.071 -7.883 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.330 -10.664 -9.088 1.00 0.00 H new ATOM 64 N ALA A 5 -1.292 -12.221 -6.125 1.00 0.00 N ATOM 65 CA ALA A 5 -1.379 -12.071 -4.672 1.00 0.00 C ATOM 66 C ALA A 5 -0.599 -10.848 -4.194 1.00 0.00 C ATOM 67 O ALA A 5 -0.868 -10.308 -3.120 1.00 0.00 O ATOM 68 CB ALA A 5 -0.830 -13.328 -3.990 1.00 0.00 C ATOM 0 H ALA A 5 -1.086 -13.169 -6.439 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.427 -11.933 -4.407 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.896 -13.213 -2.908 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.414 -14.195 -4.299 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.212 -13.472 -4.277 1.00 0.00 H new ATOM 74 N LYS A 6 0.367 -10.416 -5.001 1.00 0.00 N ATOM 75 CA LYS A 6 1.182 -9.258 -4.655 1.00 0.00 C ATOM 76 C LYS A 6 0.355 -7.974 -4.704 1.00 0.00 C ATOM 77 O LYS A 6 0.025 -7.400 -3.664 1.00 0.00 O ATOM 78 CB LYS A 6 2.356 -9.143 -5.631 1.00 0.00 C ATOM 79 CG LYS A 6 3.198 -10.422 -5.582 1.00 0.00 C ATOM 80 CD LYS A 6 4.513 -10.200 -6.335 1.00 0.00 C ATOM 81 CE LYS A 6 5.562 -11.202 -5.848 1.00 0.00 C ATOM 82 NZ LYS A 6 6.733 -11.187 -6.772 1.00 0.00 N ATOM 0 H LYS A 6 0.603 -10.849 -5.894 1.00 0.00 H new ATOM 0 HA LYS A 6 1.555 -9.393 -3.640 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.985 -8.979 -6.643 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.972 -8.281 -5.374 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.402 -10.696 -4.547 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.647 -11.250 -6.028 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.354 -10.318 -7.407 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.867 -9.182 -6.175 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.880 -10.948 -4.837 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.132 -12.203 -5.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.446 -11.868 -6.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.423 -11.449 -7.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.148 -10.234 -6.791 1.00 0.00 H new ATOM 96 N ILE A 7 0.027 -7.528 -5.914 1.00 0.00 N ATOM 97 CA ILE A 7 -0.756 -6.305 -6.084 1.00 0.00 C ATOM 98 C ILE A 7 -2.073 -6.401 -5.316 1.00 0.00 C ATOM 99 O ILE A 7 -2.522 -5.423 -4.721 1.00 0.00 O ATOM 100 CB ILE A 7 -1.028 -6.060 -7.577 1.00 0.00 C ATOM 101 CG1 ILE A 7 0.201 -5.411 -8.236 1.00 0.00 C ATOM 102 CG2 ILE A 7 -2.228 -5.122 -7.742 1.00 0.00 C ATOM 103 CD1 ILE A 7 1.465 -6.216 -7.916 1.00 0.00 C ATOM 0 H ILE A 7 0.288 -7.990 -6.785 1.00 0.00 H new ATOM 0 HA ILE A 7 -0.185 -5.466 -5.685 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.239 -7.018 -8.053 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.058 -5.359 -9.315 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.314 -4.387 -7.880 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.415 -4.953 -8.803 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.109 -5.574 -7.286 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.016 -4.170 -7.255 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.326 -5.744 -8.389 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.615 -6.245 -6.837 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.355 -7.232 -8.294 1.00 0.00 H new ATOM 115 N ALA A 8 -2.682 -7.586 -5.333 1.00 0.00 N ATOM 116 CA ALA A 8 -3.947 -7.799 -4.634 1.00 0.00 C ATOM 117 C ALA A 8 -3.809 -7.442 -3.156 1.00 0.00 C ATOM 118 O ALA A 8 -4.666 -6.765 -2.590 1.00 0.00 O ATOM 119 CB ALA A 8 -4.378 -9.263 -4.772 1.00 0.00 C ATOM 0 H ALA A 8 -2.323 -8.407 -5.820 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.703 -7.154 -5.082 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.322 -9.415 -4.249 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.504 -9.507 -5.827 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.615 -9.909 -4.339 1.00 0.00 H new ATOM 125 N ARG A 9 -2.720 -7.899 -2.546 1.00 0.00 N ATOM 126 CA ARG A 9 -2.463 -7.624 -1.137 1.00 0.00 C ATOM 127 C ARG A 9 -2.358 -6.119 -0.893 1.00 0.00 C ATOM 128 O ARG A 9 -3.220 -5.524 -0.244 1.00 0.00 O ATOM 129 CB ARG A 9 -1.160 -8.308 -0.704 1.00 0.00 C ATOM 130 CG ARG A 9 -0.928 -8.093 0.796 1.00 0.00 C ATOM 131 CD ARG A 9 -1.954 -8.894 1.605 1.00 0.00 C ATOM 132 NE ARG A 9 -2.109 -10.234 1.048 1.00 0.00 N ATOM 133 CZ ARG A 9 -3.184 -10.974 1.310 1.00 0.00 C ATOM 134 NH1 ARG A 9 -4.129 -10.508 2.079 1.00 0.00 N ATOM 135 NH2 ARG A 9 -3.293 -12.168 0.796 1.00 0.00 N ATOM 0 H ARG A 9 -2.002 -8.461 -3.005 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.294 -8.016 -0.550 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.209 -9.375 -0.923 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.322 -7.904 -1.272 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.082 -8.404 1.064 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.010 -7.033 1.037 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.634 -8.961 2.645 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.914 -8.378 1.599 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.378 -10.612 0.445 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.045 -9.574 2.481 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.952 -11.077 2.278 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.555 -12.533 0.194 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.116 -12.736 0.996 1.00 0.00 H new ATOM 149 N ILE A 10 -1.288 -5.517 -1.408 1.00 0.00 N ATOM 150 CA ILE A 10 -1.059 -4.083 -1.234 1.00 0.00 C ATOM 151 C ILE A 10 -2.277 -3.268 -1.685 1.00 0.00 C ATOM 152 O ILE A 10 -2.604 -2.251 -1.074 1.00 0.00 O ATOM 153 CB ILE A 10 0.203 -3.649 -2.002 1.00 0.00 C ATOM 154 CG1 ILE A 10 -0.133 -3.368 -3.471 1.00 0.00 C ATOM 155 CG2 ILE A 10 1.249 -4.766 -1.930 1.00 0.00 C ATOM 156 CD1 ILE A 10 1.154 -3.104 -4.259 1.00 0.00 C ATOM 0 H ILE A 10 -0.568 -5.997 -1.947 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.906 -3.888 -0.172 1.00 0.00 H new ATOM 0 HB ILE A 10 0.595 -2.739 -1.548 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.665 -4.217 -3.900 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.797 -2.507 -3.543 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.144 -4.462 -2.473 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.505 -4.959 -0.888 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.844 -5.673 -2.378 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.908 -2.905 -5.302 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.669 -2.241 -3.837 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.803 -3.978 -4.200 1.00 0.00 H new ATOM 168 N ASN A 11 -2.947 -3.722 -2.746 1.00 0.00 N ATOM 169 CA ASN A 11 -4.130 -3.020 -3.252 1.00 0.00 C ATOM 170 C ASN A 11 -5.226 -2.995 -2.191 1.00 0.00 C ATOM 171 O ASN A 11 -5.639 -1.927 -1.736 1.00 0.00 O ATOM 172 CB ASN A 11 -4.660 -3.709 -4.516 1.00 0.00 C ATOM 173 CG ASN A 11 -6.017 -3.127 -4.908 1.00 0.00 C ATOM 174 OD1 ASN A 11 -6.177 -1.908 -4.976 1.00 0.00 O ATOM 175 ND2 ASN A 11 -7.008 -3.933 -5.174 1.00 0.00 N ATOM 0 H ASN A 11 -2.695 -4.562 -3.267 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.842 -1.997 -3.495 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.951 -3.579 -5.334 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.753 -4.781 -4.342 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.917 -3.554 -5.439 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.874 -4.943 -5.117 1.00 0.00 H new ATOM 182 N GLU A 12 -5.692 -4.183 -1.808 1.00 0.00 N ATOM 183 CA GLU A 12 -6.745 -4.302 -0.803 1.00 0.00 C ATOM 184 C GLU A 12 -6.322 -3.621 0.495 1.00 0.00 C ATOM 185 O GLU A 12 -7.082 -2.842 1.066 1.00 0.00 O ATOM 186 CB GLU A 12 -7.045 -5.784 -0.538 1.00 0.00 C ATOM 187 CG GLU A 12 -8.536 -5.978 -0.229 1.00 0.00 C ATOM 188 CD GLU A 12 -8.913 -5.259 1.067 1.00 0.00 C ATOM 189 OE1 GLU A 12 -8.152 -5.349 2.018 1.00 0.00 O ATOM 190 OE2 GLU A 12 -9.960 -4.633 1.091 1.00 0.00 O ATOM 0 H GLU A 12 -5.358 -5.073 -2.177 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.644 -3.812 -1.178 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.766 -6.380 -1.407 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.444 -6.140 0.299 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.137 -5.594 -1.053 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.760 -7.041 -0.140 1.00 0.00 H new ATOM 197 N LEU A 13 -5.104 -3.916 0.951 1.00 0.00 N ATOM 198 CA LEU A 13 -4.595 -3.317 2.182 1.00 0.00 C ATOM 199 C LEU A 13 -4.622 -1.795 2.076 1.00 0.00 C ATOM 200 O LEU A 13 -5.155 -1.114 2.951 1.00 0.00 O ATOM 201 CB LEU A 13 -3.157 -3.790 2.447 1.00 0.00 C ATOM 202 CG LEU A 13 -2.898 -3.887 3.958 1.00 0.00 C ATOM 203 CD1 LEU A 13 -1.417 -4.195 4.201 1.00 0.00 C ATOM 204 CD2 LEU A 13 -3.254 -2.559 4.636 1.00 0.00 C ATOM 0 H LEU A 13 -4.459 -4.559 0.491 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.232 -3.630 3.009 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.995 -4.761 1.980 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.449 -3.096 1.994 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.516 -4.682 4.376 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.231 -4.264 5.273 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.160 -5.142 3.726 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.805 -3.398 3.777 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.068 -2.636 5.707 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.641 -1.761 4.217 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.307 -2.335 4.466 1.00 0.00 H new ATOM 216 N ALA A 14 -4.048 -1.267 0.999 1.00 0.00 N ATOM 217 CA ALA A 14 -4.014 0.178 0.792 1.00 0.00 C ATOM 218 C ALA A 14 -5.420 0.769 0.857 1.00 0.00 C ATOM 219 O ALA A 14 -5.686 1.669 1.652 1.00 0.00 O ATOM 220 CB ALA A 14 -3.383 0.501 -0.564 1.00 0.00 C ATOM 0 H ALA A 14 -3.603 -1.813 0.261 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.412 0.621 1.586 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.363 1.581 -0.708 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.365 0.112 -0.594 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.971 0.040 -1.358 1.00 0.00 H new ATOM 226 N ALA A 15 -6.314 0.252 0.017 1.00 0.00 N ATOM 227 CA ALA A 15 -7.692 0.733 -0.018 1.00 0.00 C ATOM 228 C ALA A 15 -8.381 0.504 1.326 1.00 0.00 C ATOM 229 O ALA A 15 -9.114 1.363 1.816 1.00 0.00 O ATOM 230 CB ALA A 15 -8.462 0.008 -1.122 1.00 0.00 C ATOM 0 H ALA A 15 -6.110 -0.496 -0.645 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.680 1.804 -0.222 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -9.490 0.369 -1.146 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.987 0.201 -2.084 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.458 -1.064 -0.924 1.00 0.00 H new ATOM 236 N LYS A 16 -8.134 -0.661 1.917 1.00 0.00 N ATOM 237 CA LYS A 16 -8.725 -1.007 3.206 1.00 0.00 C ATOM 238 C LYS A 16 -8.222 -0.065 4.290 1.00 0.00 C ATOM 239 O LYS A 16 -9.001 0.649 4.916 1.00 0.00 O ATOM 240 CB LYS A 16 -8.378 -2.450 3.579 1.00 0.00 C ATOM 241 CG LYS A 16 -8.806 -2.727 5.025 1.00 0.00 C ATOM 242 CD LYS A 16 -8.850 -4.238 5.273 1.00 0.00 C ATOM 243 CE LYS A 16 -9.348 -4.515 6.694 1.00 0.00 C ATOM 244 NZ LYS A 16 -8.336 -4.039 7.681 1.00 0.00 N ATOM 0 H LYS A 16 -7.529 -1.382 1.524 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.807 -0.909 3.124 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.880 -3.141 2.902 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.307 -2.617 3.468 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.108 -2.256 5.717 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.786 -2.290 5.214 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.508 -4.716 4.547 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.858 -4.668 5.135 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.299 -4.010 6.861 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.526 -5.582 6.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.544 -4.445 8.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.387 -4.338 7.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.370 -3.001 7.740 1.00 0.00 H new ATOM 258 N ALA A 17 -6.907 -0.070 4.502 1.00 0.00 N ATOM 259 CA ALA A 17 -6.300 0.790 5.509 1.00 0.00 C ATOM 260 C ALA A 17 -6.646 2.246 5.232 1.00 0.00 C ATOM 261 O ALA A 17 -6.507 3.101 6.104 1.00 0.00 O ATOM 262 CB ALA A 17 -4.779 0.603 5.509 1.00 0.00 C ATOM 0 H ALA A 17 -6.247 -0.657 3.992 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.691 0.516 6.489 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.333 1.250 6.265 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.540 -0.436 5.734 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.380 0.863 4.528 1.00 0.00 H new ATOM 268 N LYS A 18 -7.111 2.521 4.012 1.00 0.00 N ATOM 269 CA LYS A 18 -7.484 3.884 3.643 1.00 0.00 C ATOM 270 C LYS A 18 -8.905 4.187 4.113 1.00 0.00 C ATOM 271 O LYS A 18 -9.110 5.007 5.009 1.00 0.00 O ATOM 272 CB LYS A 18 -7.388 4.069 2.125 1.00 0.00 C ATOM 273 CG LYS A 18 -7.913 5.454 1.741 1.00 0.00 C ATOM 274 CD LYS A 18 -7.475 5.794 0.314 1.00 0.00 C ATOM 275 CE LYS A 18 -8.102 7.127 -0.105 1.00 0.00 C ATOM 276 NZ LYS A 18 -7.496 8.234 0.689 1.00 0.00 N ATOM 0 H LYS A 18 -7.236 1.828 3.274 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.794 4.575 4.127 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.353 3.958 1.800 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.966 3.297 1.617 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.000 5.474 1.813 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.534 6.203 2.436 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.388 5.858 0.261 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.782 5.004 -0.371 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.941 7.298 -1.169 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.180 7.100 0.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.751 9.147 0.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.852 8.196 1.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.461 8.132 0.694 1.00 0.00 H new ATOM 290 N ALA A 19 -9.882 3.514 3.508 1.00 0.00 N ATOM 291 CA ALA A 19 -11.279 3.713 3.879 1.00 0.00 C ATOM 292 C ALA A 19 -11.581 3.042 5.218 1.00 0.00 C ATOM 293 O ALA A 19 -12.703 3.120 5.725 1.00 0.00 O ATOM 294 CB ALA A 19 -12.192 3.133 2.794 1.00 0.00 C ATOM 0 H ALA A 19 -9.733 2.832 2.765 1.00 0.00 H new ATOM 0 HA ALA A 19 -11.463 4.783 3.976 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.234 3.284 3.076 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.996 3.635 1.847 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.997 2.066 2.686 1.00 0.00 H new ATOM 300 N GLY A 20 -10.572 2.380 5.785 1.00 0.00 N ATOM 301 CA GLY A 20 -10.733 1.695 7.064 1.00 0.00 C ATOM 302 C GLY A 20 -10.141 2.513 8.208 1.00 0.00 C ATOM 303 O GLY A 20 -10.873 3.143 8.972 1.00 0.00 O ATOM 0 H GLY A 20 -9.639 2.305 5.379 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.791 1.515 7.252 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -10.247 0.720 7.021 1.00 0.00 H new ATOM 307 N VAL A 21 -8.810 2.502 8.312 1.00 0.00 N ATOM 308 CA VAL A 21 -8.113 3.245 9.365 1.00 0.00 C ATOM 309 C VAL A 21 -6.645 3.443 8.996 1.00 0.00 C ATOM 310 O VAL A 21 -5.799 2.601 9.300 1.00 0.00 O ATOM 311 CB VAL A 21 -8.198 2.496 10.706 1.00 0.00 C ATOM 312 CG1 VAL A 21 -9.565 2.730 11.352 1.00 0.00 C ATOM 313 CG2 VAL A 21 -7.993 0.994 10.480 1.00 0.00 C ATOM 0 H VAL A 21 -8.194 1.988 7.682 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.597 4.217 9.465 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.418 2.873 11.367 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -9.615 2.196 12.301 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.706 3.796 11.528 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.349 2.365 10.688 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.055 0.471 11.434 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.766 0.618 9.809 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.013 0.823 10.035 1.00 0.00 H new ATOM 323 N ILE A 22 -6.348 4.561 8.344 1.00 0.00 N ATOM 324 CA ILE A 22 -4.976 4.855 7.947 1.00 0.00 C ATOM 325 C ILE A 22 -4.207 5.463 9.121 1.00 0.00 C ATOM 326 O ILE A 22 -4.671 6.411 9.755 1.00 0.00 O ATOM 327 CB ILE A 22 -4.977 5.816 6.749 1.00 0.00 C ATOM 328 CG1 ILE A 22 -3.556 5.942 6.182 1.00 0.00 C ATOM 329 CG2 ILE A 22 -5.480 7.196 7.186 1.00 0.00 C ATOM 330 CD1 ILE A 22 -3.302 4.820 5.172 1.00 0.00 C ATOM 0 H ILE A 22 -7.030 5.272 8.081 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.481 3.929 7.654 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.639 5.421 5.979 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.431 6.912 5.701 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.826 5.890 6.990 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.478 7.872 6.331 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.494 7.107 7.575 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.826 7.592 7.963 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.292 4.913 4.772 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.409 3.854 5.666 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.023 4.893 4.358 1.00 0.00 H new ATOM 342 N THR A 23 -3.037 4.897 9.409 1.00 0.00 N ATOM 343 CA THR A 23 -2.213 5.380 10.514 1.00 0.00 C ATOM 344 C THR A 23 -0.753 5.483 10.091 1.00 0.00 C ATOM 345 O THR A 23 -0.312 4.791 9.171 1.00 0.00 O ATOM 346 CB THR A 23 -2.339 4.435 11.716 1.00 0.00 C ATOM 347 OG1 THR A 23 -3.700 4.053 11.875 1.00 0.00 O ATOM 348 CG2 THR A 23 -1.855 5.144 12.985 1.00 0.00 C ATOM 0 H THR A 23 -2.641 4.109 8.897 1.00 0.00 H new ATOM 0 HA THR A 23 -2.565 6.372 10.797 1.00 0.00 H new ATOM 0 HB THR A 23 -1.728 3.549 11.545 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.783 3.448 12.642 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.946 4.469 13.836 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.812 5.436 12.863 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.462 6.032 13.160 1.00 0.00 H new ATOM 356 N GLU A 24 -0.014 6.359 10.770 1.00 0.00 N ATOM 357 CA GLU A 24 1.401 6.572 10.470 1.00 0.00 C ATOM 358 C GLU A 24 2.140 5.244 10.300 1.00 0.00 C ATOM 359 O GLU A 24 2.996 5.107 9.426 1.00 0.00 O ATOM 360 CB GLU A 24 2.053 7.381 11.598 1.00 0.00 C ATOM 361 CG GLU A 24 2.310 6.471 12.807 1.00 0.00 C ATOM 362 CD GLU A 24 2.672 7.306 14.031 1.00 0.00 C ATOM 363 OE1 GLU A 24 3.725 7.922 14.015 1.00 0.00 O ATOM 364 OE2 GLU A 24 1.892 7.314 14.969 1.00 0.00 O ATOM 0 H GLU A 24 -0.372 6.934 11.533 1.00 0.00 H new ATOM 0 HA GLU A 24 1.468 7.122 9.532 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.991 7.815 11.252 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.405 8.209 11.885 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.423 5.873 13.016 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.118 5.775 12.581 1.00 0.00 H new ATOM 371 N GLU A 25 1.808 4.278 11.152 1.00 0.00 N ATOM 372 CA GLU A 25 2.444 2.965 11.104 1.00 0.00 C ATOM 373 C GLU A 25 2.228 2.312 9.743 1.00 0.00 C ATOM 374 O GLU A 25 3.188 1.943 9.062 1.00 0.00 O ATOM 375 CB GLU A 25 1.871 2.080 12.212 1.00 0.00 C ATOM 376 CG GLU A 25 1.908 2.847 13.539 1.00 0.00 C ATOM 377 CD GLU A 25 1.631 1.904 14.705 1.00 0.00 C ATOM 378 OE1 GLU A 25 2.499 1.103 15.014 1.00 0.00 O ATOM 379 OE2 GLU A 25 0.557 1.997 15.275 1.00 0.00 O ATOM 0 H GLU A 25 1.104 4.379 11.883 1.00 0.00 H new ATOM 0 HA GLU A 25 3.517 3.086 11.256 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.847 1.793 11.972 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.449 1.159 12.294 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.883 3.318 13.667 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.167 3.646 13.525 1.00 0.00 H new ATOM 386 N GLU A 26 0.966 2.181 9.345 1.00 0.00 N ATOM 387 CA GLU A 26 0.646 1.582 8.056 1.00 0.00 C ATOM 388 C GLU A 26 1.191 2.453 6.929 1.00 0.00 C ATOM 389 O GLU A 26 1.689 1.945 5.924 1.00 0.00 O ATOM 390 CB GLU A 26 -0.869 1.427 7.897 1.00 0.00 C ATOM 391 CG GLU A 26 -1.480 0.886 9.193 1.00 0.00 C ATOM 392 CD GLU A 26 -2.768 0.129 8.882 1.00 0.00 C ATOM 393 OE1 GLU A 26 -3.806 0.767 8.815 1.00 0.00 O ATOM 394 OE2 GLU A 26 -2.698 -1.078 8.710 1.00 0.00 O ATOM 0 H GLU A 26 0.157 2.478 9.891 1.00 0.00 H new ATOM 0 HA GLU A 26 1.108 0.596 8.009 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.317 2.389 7.648 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.089 0.750 7.072 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.771 0.225 9.692 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.687 1.708 9.879 1.00 0.00 H new ATOM 401 N LYS A 27 1.098 3.771 7.112 1.00 0.00 N ATOM 402 CA LYS A 27 1.589 4.715 6.112 1.00 0.00 C ATOM 403 C LYS A 27 3.039 4.402 5.761 1.00 0.00 C ATOM 404 O LYS A 27 3.411 4.378 4.587 1.00 0.00 O ATOM 405 CB LYS A 27 1.482 6.150 6.647 1.00 0.00 C ATOM 406 CG LYS A 27 1.693 7.147 5.502 1.00 0.00 C ATOM 407 CD LYS A 27 0.358 7.428 4.802 1.00 0.00 C ATOM 408 CE LYS A 27 -0.335 8.622 5.467 1.00 0.00 C ATOM 409 NZ LYS A 27 0.122 9.884 4.820 1.00 0.00 N ATOM 0 H LYS A 27 0.689 4.205 7.939 1.00 0.00 H new ATOM 0 HA LYS A 27 0.979 4.622 5.213 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.504 6.306 7.102 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.226 6.314 7.426 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.113 8.075 5.889 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.411 6.746 4.787 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.527 7.636 3.746 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.283 6.548 4.855 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.417 8.525 5.376 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.105 8.643 6.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.348 10.695 5.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.152 9.976 4.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.119 9.863 3.809 1.00 0.00 H new ATOM 423 N ALA A 28 3.846 4.144 6.788 1.00 0.00 N ATOM 424 CA ALA A 28 5.251 3.814 6.582 1.00 0.00 C ATOM 425 C ALA A 28 5.368 2.552 5.735 1.00 0.00 C ATOM 426 O ALA A 28 6.085 2.525 4.737 1.00 0.00 O ATOM 427 CB ALA A 28 5.940 3.593 7.933 1.00 0.00 C ATOM 0 H ALA A 28 3.552 4.157 7.765 1.00 0.00 H new ATOM 0 HA ALA A 28 5.736 4.641 6.064 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.989 3.347 7.770 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.869 4.502 8.531 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.453 2.773 8.460 1.00 0.00 H new ATOM 433 N GLU A 29 4.650 1.510 6.145 1.00 0.00 N ATOM 434 CA GLU A 29 4.665 0.242 5.422 1.00 0.00 C ATOM 435 C GLU A 29 4.225 0.438 3.969 1.00 0.00 C ATOM 436 O GLU A 29 5.015 0.268 3.039 1.00 0.00 O ATOM 437 CB GLU A 29 3.726 -0.753 6.116 1.00 0.00 C ATOM 438 CG GLU A 29 4.054 -2.183 5.678 1.00 0.00 C ATOM 439 CD GLU A 29 3.548 -2.427 4.261 1.00 0.00 C ATOM 440 OE1 GLU A 29 2.343 -2.518 4.088 1.00 0.00 O ATOM 441 OE2 GLU A 29 4.373 -2.518 3.369 1.00 0.00 O ATOM 0 H GLU A 29 4.052 1.518 6.971 1.00 0.00 H new ATOM 0 HA GLU A 29 5.683 -0.148 5.424 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.826 -0.664 7.198 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.690 -0.518 5.871 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.131 -2.347 5.721 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.596 -2.896 6.364 1.00 0.00 H new ATOM 448 N GLN A 30 2.951 0.783 3.794 1.00 0.00 N ATOM 449 CA GLN A 30 2.375 0.992 2.464 1.00 0.00 C ATOM 450 C GLN A 30 3.229 1.931 1.606 1.00 0.00 C ATOM 451 O GLN A 30 3.119 1.925 0.381 1.00 0.00 O ATOM 452 CB GLN A 30 0.959 1.570 2.600 1.00 0.00 C ATOM 453 CG GLN A 30 0.164 0.760 3.636 1.00 0.00 C ATOM 454 CD GLN A 30 -1.150 0.264 3.037 1.00 0.00 C ATOM 455 OE1 GLN A 30 -2.225 0.626 3.515 1.00 0.00 O ATOM 456 NE2 GLN A 30 -1.126 -0.556 2.022 1.00 0.00 N ATOM 0 H GLN A 30 2.293 0.925 4.561 1.00 0.00 H new ATOM 0 HA GLN A 30 2.342 0.024 1.964 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.011 2.615 2.904 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.451 1.543 1.636 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.758 -0.088 3.976 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.039 1.378 4.511 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.234 -0.854 1.628 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.000 -0.899 1.623 1.00 0.00 H new ATOM 465 N GLN A 31 4.069 2.744 2.250 1.00 0.00 N ATOM 466 CA GLN A 31 4.919 3.690 1.521 1.00 0.00 C ATOM 467 C GLN A 31 5.788 2.976 0.486 1.00 0.00 C ATOM 468 O GLN A 31 5.885 3.417 -0.661 1.00 0.00 O ATOM 469 CB GLN A 31 5.821 4.455 2.495 1.00 0.00 C ATOM 470 CG GLN A 31 6.502 5.612 1.754 1.00 0.00 C ATOM 471 CD GLN A 31 7.035 6.648 2.742 1.00 0.00 C ATOM 472 OE1 GLN A 31 6.703 6.611 3.928 1.00 0.00 O ATOM 473 NE2 GLN A 31 7.847 7.577 2.319 1.00 0.00 N ATOM 0 H GLN A 31 4.179 2.768 3.264 1.00 0.00 H new ATOM 0 HA GLN A 31 4.262 4.388 1.002 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.233 4.838 3.329 1.00 0.00 H new ATOM 0 HB3 GLN A 31 6.571 3.786 2.916 1.00 0.00 H new ATOM 0 HG2 GLN A 31 7.321 5.228 1.145 1.00 0.00 H new ATOM 0 HG3 GLN A 31 5.792 6.083 1.074 1.00 0.00 H new ATOM 0 HE21 GLN A 31 8.121 7.606 1.337 1.00 0.00 H new ATOM 0 HE22 GLN A 31 8.208 8.274 2.970 1.00 0.00 H new ATOM 482 N LYS A 32 6.425 1.882 0.901 1.00 0.00 N ATOM 483 CA LYS A 32 7.296 1.116 0.009 1.00 0.00 C ATOM 484 C LYS A 32 6.520 0.605 -1.201 1.00 0.00 C ATOM 485 O LYS A 32 6.749 1.042 -2.329 1.00 0.00 O ATOM 486 CB LYS A 32 7.898 -0.073 0.768 1.00 0.00 C ATOM 487 CG LYS A 32 9.187 0.356 1.477 1.00 0.00 C ATOM 488 CD LYS A 32 8.891 1.513 2.438 1.00 0.00 C ATOM 489 CE LYS A 32 10.155 1.856 3.232 1.00 0.00 C ATOM 490 NZ LYS A 32 10.724 0.620 3.846 1.00 0.00 N ATOM 0 H LYS A 32 6.355 1.506 1.847 1.00 0.00 H new ATOM 0 HA LYS A 32 8.093 1.773 -0.340 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.181 -0.451 1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.108 -0.888 0.076 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.608 -0.486 2.026 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.932 0.663 0.743 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.552 2.386 1.880 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.085 1.237 3.118 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.892 2.318 2.576 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.920 2.583 4.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.325 0.879 4.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.950 0.006 4.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.294 0.112 3.140 1.00 0.00 H new ATOM 504 N LEU A 33 5.610 -0.329 -0.951 1.00 0.00 N ATOM 505 CA LEU A 33 4.798 -0.911 -2.018 1.00 0.00 C ATOM 506 C LEU A 33 4.164 0.186 -2.865 1.00 0.00 C ATOM 507 O LEU A 33 4.090 0.071 -4.089 1.00 0.00 O ATOM 508 CB LEU A 33 3.690 -1.811 -1.441 1.00 0.00 C ATOM 509 CG LEU A 33 3.827 -1.944 0.085 1.00 0.00 C ATOM 510 CD1 LEU A 33 2.618 -2.705 0.635 1.00 0.00 C ATOM 511 CD2 LEU A 33 5.115 -2.708 0.431 1.00 0.00 C ATOM 0 H LEU A 33 5.415 -0.700 -0.021 1.00 0.00 H new ATOM 0 HA LEU A 33 5.456 -1.516 -2.641 1.00 0.00 H new ATOM 0 HB2 LEU A 33 2.713 -1.394 -1.687 1.00 0.00 H new ATOM 0 HB3 LEU A 33 3.741 -2.798 -1.902 1.00 0.00 H new ATOM 0 HG LEU A 33 3.872 -0.951 0.531 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.710 -2.802 1.717 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.705 -2.159 0.396 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.576 -3.697 0.184 1.00 0.00 H new ATOM 0 HD21 LEU A 33 5.205 -2.798 1.514 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.079 -3.702 -0.014 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.976 -2.166 0.039 1.00 0.00 H new ATOM 523 N ARG A 34 3.716 1.252 -2.205 1.00 0.00 N ATOM 524 CA ARG A 34 3.097 2.370 -2.909 1.00 0.00 C ATOM 525 C ARG A 34 4.095 2.995 -3.874 1.00 0.00 C ATOM 526 O ARG A 34 3.772 3.262 -5.031 1.00 0.00 O ATOM 527 CB ARG A 34 2.623 3.428 -1.909 1.00 0.00 C ATOM 528 CG ARG A 34 2.221 4.705 -2.656 1.00 0.00 C ATOM 529 CD ARG A 34 1.255 5.530 -1.796 1.00 0.00 C ATOM 530 NE ARG A 34 1.790 5.711 -0.447 1.00 0.00 N ATOM 531 CZ ARG A 34 2.775 6.572 -0.199 1.00 0.00 C ATOM 532 NH1 ARG A 34 3.301 7.265 -1.173 1.00 0.00 N ATOM 533 NH2 ARG A 34 3.217 6.717 1.021 1.00 0.00 N ATOM 0 H ARG A 34 3.770 1.364 -1.193 1.00 0.00 H new ATOM 0 HA ARG A 34 2.239 1.997 -3.468 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.776 3.048 -1.338 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.416 3.648 -1.195 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.108 5.294 -2.890 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.749 4.449 -3.605 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.087 6.502 -2.260 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.288 5.030 -1.745 1.00 0.00 H new ATOM 0 HE ARG A 34 1.400 5.165 0.321 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.957 7.147 -2.126 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.055 7.924 -0.981 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.808 6.172 1.780 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.971 7.375 1.215 1.00 0.00 H new ATOM 547 N GLN A 35 5.313 3.219 -3.387 1.00 0.00 N ATOM 548 CA GLN A 35 6.356 3.813 -4.215 1.00 0.00 C ATOM 549 C GLN A 35 6.612 2.950 -5.447 1.00 0.00 C ATOM 550 O GLN A 35 6.985 3.462 -6.501 1.00 0.00 O ATOM 551 CB GLN A 35 7.651 3.963 -3.413 1.00 0.00 C ATOM 552 CG GLN A 35 8.515 5.068 -4.035 1.00 0.00 C ATOM 553 CD GLN A 35 8.027 6.446 -3.588 1.00 0.00 C ATOM 554 OE1 GLN A 35 6.913 6.582 -3.083 1.00 0.00 O ATOM 555 NE2 GLN A 35 8.801 7.487 -3.752 1.00 0.00 N ATOM 0 H GLN A 35 5.599 3.000 -2.433 1.00 0.00 H new ATOM 0 HA GLN A 35 6.020 4.799 -4.535 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.422 4.207 -2.375 1.00 0.00 H new ATOM 0 HB3 GLN A 35 8.198 3.020 -3.406 1.00 0.00 H new ATOM 0 HG2 GLN A 35 9.556 4.932 -3.742 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.478 4.998 -5.122 1.00 0.00 H new ATOM 0 HE21 GLN A 35 9.724 7.375 -4.170 1.00 0.00 H new ATOM 0 HE22 GLN A 35 8.481 8.411 -3.461 1.00 0.00 H new ATOM 564 N GLU A 36 6.400 1.642 -5.308 1.00 0.00 N ATOM 565 CA GLU A 36 6.603 0.724 -6.424 1.00 0.00 C ATOM 566 C GLU A 36 5.615 1.043 -7.544 1.00 0.00 C ATOM 567 O GLU A 36 6.015 1.337 -8.672 1.00 0.00 O ATOM 568 CB GLU A 36 6.404 -0.727 -5.958 1.00 0.00 C ATOM 569 CG GLU A 36 7.365 -1.661 -6.708 1.00 0.00 C ATOM 570 CD GLU A 36 6.925 -1.818 -8.161 1.00 0.00 C ATOM 571 OE1 GLU A 36 7.315 -0.995 -8.970 1.00 0.00 O ATOM 572 OE2 GLU A 36 6.205 -2.763 -8.443 1.00 0.00 O ATOM 0 H GLU A 36 6.091 1.199 -4.443 1.00 0.00 H new ATOM 0 HA GLU A 36 7.621 0.842 -6.796 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.579 -0.799 -4.885 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.374 -1.035 -6.135 1.00 0.00 H new ATOM 0 HG2 GLU A 36 8.378 -1.260 -6.669 1.00 0.00 H new ATOM 0 HG3 GLU A 36 7.390 -2.636 -6.221 1.00 0.00 H new ATOM 579 N TYR A 37 4.323 0.984 -7.220 1.00 0.00 N ATOM 580 CA TYR A 37 3.277 1.268 -8.200 1.00 0.00 C ATOM 581 C TYR A 37 3.521 2.608 -8.896 1.00 0.00 C ATOM 582 O TYR A 37 3.561 2.676 -10.124 1.00 0.00 O ATOM 583 CB TYR A 37 1.903 1.284 -7.520 1.00 0.00 C ATOM 584 CG TYR A 37 0.837 1.001 -8.550 1.00 0.00 C ATOM 585 CD1 TYR A 37 0.439 2.007 -9.439 1.00 0.00 C ATOM 586 CD2 TYR A 37 0.254 -0.270 -8.626 1.00 0.00 C ATOM 587 CE1 TYR A 37 -0.543 1.745 -10.399 1.00 0.00 C ATOM 588 CE2 TYR A 37 -0.730 -0.531 -9.588 1.00 0.00 C ATOM 589 CZ TYR A 37 -1.127 0.475 -10.476 1.00 0.00 C ATOM 590 OH TYR A 37 -2.095 0.217 -11.425 1.00 0.00 O ATOM 0 H TYR A 37 3.978 0.743 -6.291 1.00 0.00 H new ATOM 0 HA TYR A 37 3.301 0.479 -8.952 1.00 0.00 H new ATOM 0 HB2 TYR A 37 1.867 0.537 -6.727 1.00 0.00 H new ATOM 0 HB3 TYR A 37 1.726 2.253 -7.053 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.891 2.986 -9.383 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.563 -1.048 -7.944 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.851 2.523 -11.082 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.183 -1.510 -9.644 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.394 -0.712 -11.342 1.00 0.00 H new ATOM 600 N LEU A 38 3.677 3.669 -8.104 1.00 0.00 N ATOM 601 CA LEU A 38 3.911 5.005 -8.656 1.00 0.00 C ATOM 602 C LEU A 38 5.152 5.025 -9.545 1.00 0.00 C ATOM 603 O LEU A 38 5.080 5.431 -10.706 1.00 0.00 O ATOM 604 CB LEU A 38 4.076 6.032 -7.531 1.00 0.00 C ATOM 605 CG LEU A 38 2.891 5.950 -6.563 1.00 0.00 C ATOM 606 CD1 LEU A 38 3.007 7.070 -5.527 1.00 0.00 C ATOM 607 CD2 LEU A 38 1.574 6.101 -7.337 1.00 0.00 C ATOM 0 H LEU A 38 3.646 3.631 -7.085 1.00 0.00 H new ATOM 0 HA LEU A 38 3.042 5.266 -9.260 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.007 5.848 -6.994 1.00 0.00 H new ATOM 0 HB3 LEU A 38 4.143 7.035 -7.951 1.00 0.00 H new ATOM 0 HG LEU A 38 2.901 4.983 -6.061 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.166 7.015 -4.836 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.939 6.958 -4.973 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.999 8.036 -6.033 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.735 6.042 -6.643 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.558 7.066 -7.844 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.492 5.303 -8.074 1.00 0.00 H new ATOM 619 N LYS A 39 6.288 4.586 -9.005 1.00 0.00 N ATOM 620 CA LYS A 39 7.525 4.567 -9.783 1.00 0.00 C ATOM 621 C LYS A 39 7.389 3.604 -10.962 1.00 0.00 C ATOM 622 O LYS A 39 8.215 3.601 -11.875 1.00 0.00 O ATOM 623 CB LYS A 39 8.705 4.149 -8.898 1.00 0.00 C ATOM 624 CG LYS A 39 10.020 4.598 -9.547 1.00 0.00 C ATOM 625 CD LYS A 39 11.205 4.163 -8.677 1.00 0.00 C ATOM 626 CE LYS A 39 11.691 2.778 -9.118 1.00 0.00 C ATOM 627 NZ LYS A 39 12.226 2.039 -7.939 1.00 0.00 N ATOM 0 H LYS A 39 6.378 4.244 -8.048 1.00 0.00 H new ATOM 0 HA LYS A 39 7.712 5.571 -10.165 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.606 4.594 -7.908 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.706 3.067 -8.762 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.111 4.165 -10.543 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.025 5.681 -9.668 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.015 4.887 -8.762 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.908 4.138 -7.628 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.870 2.220 -9.569 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.465 2.878 -9.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.556 1.099 -8.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.020 2.570 -7.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.476 1.932 -7.227 1.00 0.00 H new ATOM 641 N GLY A 40 6.331 2.798 -10.932 1.00 0.00 N ATOM 642 CA GLY A 40 6.072 1.837 -11.998 1.00 0.00 C ATOM 643 C GLY A 40 5.126 2.426 -13.039 1.00 0.00 C ATOM 644 O GLY A 40 4.943 1.854 -14.114 1.00 0.00 O ATOM 0 H GLY A 40 5.640 2.792 -10.181 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.011 1.552 -12.473 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.639 0.929 -11.578 1.00 0.00 H new ATOM 648 N PHE A 41 4.530 3.574 -12.715 1.00 0.00 N ATOM 649 CA PHE A 41 3.606 4.232 -13.633 1.00 0.00 C ATOM 650 C PHE A 41 4.312 4.554 -14.947 1.00 0.00 C ATOM 651 O PHE A 41 5.524 4.772 -14.971 1.00 0.00 O ATOM 652 CB PHE A 41 3.073 5.524 -13.003 1.00 0.00 C ATOM 653 CG PHE A 41 1.693 5.825 -13.544 1.00 0.00 C ATOM 654 CD1 PHE A 41 0.563 5.284 -12.918 1.00 0.00 C ATOM 655 CD2 PHE A 41 1.544 6.644 -14.671 1.00 0.00 C ATOM 656 CE1 PHE A 41 -0.717 5.561 -13.419 1.00 0.00 C ATOM 657 CE2 PHE A 41 0.265 6.920 -15.172 1.00 0.00 C ATOM 658 CZ PHE A 41 -0.865 6.379 -14.545 1.00 0.00 C ATOM 0 H PHE A 41 4.670 4.063 -11.831 1.00 0.00 H new ATOM 0 HA PHE A 41 2.772 3.560 -13.833 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.034 5.422 -11.918 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.748 6.352 -13.221 1.00 0.00 H new ATOM 0 HD1 PHE A 41 0.678 4.653 -12.049 1.00 0.00 H new ATOM 0 HD2 PHE A 41 2.415 7.062 -15.153 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -1.588 5.143 -12.936 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.150 7.550 -16.042 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.851 6.593 -14.931 1.00 0.00 H new ATOM 668 N ARG A 42 3.551 4.574 -16.035 1.00 0.00 N ATOM 669 CA ARG A 42 4.119 4.861 -17.348 1.00 0.00 C ATOM 670 C ARG A 42 4.627 6.304 -17.417 1.00 0.00 C ATOM 671 O ARG A 42 5.602 6.655 -16.752 1.00 0.00 O ATOM 672 CB ARG A 42 3.062 4.618 -18.430 1.00 0.00 C ATOM 673 CG ARG A 42 2.849 3.111 -18.608 1.00 0.00 C ATOM 674 CD ARG A 42 3.618 2.624 -19.838 1.00 0.00 C ATOM 675 NE ARG A 42 4.950 3.227 -19.874 1.00 0.00 N ATOM 676 CZ ARG A 42 6.006 2.624 -19.331 1.00 0.00 C ATOM 677 NH1 ARG A 42 5.872 1.472 -18.730 1.00 0.00 N ATOM 678 NH2 ARG A 42 7.179 3.194 -19.388 1.00 0.00 N ATOM 0 H ARG A 42 2.547 4.396 -16.036 1.00 0.00 H new ATOM 0 HA ARG A 42 4.966 4.196 -17.516 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.124 5.098 -18.151 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.381 5.065 -19.372 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.189 2.578 -17.720 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.787 2.895 -18.722 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.703 1.538 -19.816 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.070 2.882 -20.744 1.00 0.00 H new ATOM 0 HE ARG A 42 5.073 4.133 -20.327 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.955 1.029 -18.675 1.00 0.00 H new ATOM 0 HH12 ARG A 42 6.685 1.015 -18.316 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.285 4.099 -19.847 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.990 2.735 -18.973 1.00 0.00 H new TER 692 ARG A 42