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 Set 1.1: A 1 MET N :NH3+ 165:sc= -0.982 (180deg=-1.28) USER MOD Set 1.2: A 6 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0698) USER MOD Single : A 1 MET CE :methyl 150:sc= -0.101 (180deg=-0.722) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -1.94 K(o=-1.9,f=-0.36) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.646 USER MOD Single : A 27 LYS NZ :NH3+ -155:sc= -0.0498 (180deg=-0.466) USER MOD Single : A 30 GLN : amide:sc= -2.63! K(o=-2.6!,f=-0.54) USER MOD Single : A 31 GLN : amide:sc= -0.0996 X(o=-0.1,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc=-0.00221 K(o=-0.0022,f=-1.8!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.112) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 7.037 -7.809 -5.702 1.00 0.00 N ATOM 2 CA MET A 1 7.649 -7.175 -6.907 1.00 0.00 C ATOM 3 C MET A 1 6.870 -7.589 -8.155 1.00 0.00 C ATOM 4 O MET A 1 7.165 -7.134 -9.262 1.00 0.00 O ATOM 5 CB MET A 1 9.114 -7.614 -7.031 1.00 0.00 C ATOM 6 CG MET A 1 9.230 -9.124 -6.791 1.00 0.00 C ATOM 7 SD MET A 1 9.683 -9.425 -5.062 1.00 0.00 S ATOM 8 CE MET A 1 8.513 -10.770 -4.744 1.00 0.00 C ATOM 0 H1 MET A 1 7.697 -7.742 -4.901 1.00 0.00 H new ATOM 0 H2 MET A 1 6.152 -7.318 -5.463 1.00 0.00 H new ATOM 0 H3 MET A 1 6.835 -8.810 -5.901 1.00 0.00 H new ATOM 0 HA MET A 1 7.610 -6.090 -6.807 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.495 -7.364 -8.021 1.00 0.00 H new ATOM 0 HB3 MET A 1 9.727 -7.074 -6.309 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.284 -9.614 -7.021 1.00 0.00 H new ATOM 0 HG3 MET A 1 9.981 -9.552 -7.455 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.929 -11.445 -3.996 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.574 -10.356 -4.377 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.331 -11.320 -5.667 1.00 0.00 H new ATOM 20 N ILE A 2 5.874 -8.452 -7.967 1.00 0.00 N ATOM 21 CA ILE A 2 5.055 -8.923 -9.079 1.00 0.00 C ATOM 22 C ILE A 2 4.132 -7.809 -9.574 1.00 0.00 C ATOM 23 O ILE A 2 3.842 -6.861 -8.845 1.00 0.00 O ATOM 24 CB ILE A 2 4.224 -10.133 -8.630 1.00 0.00 C ATOM 25 CG1 ILE A 2 3.658 -10.858 -9.860 1.00 0.00 C ATOM 26 CG2 ILE A 2 3.070 -9.667 -7.735 1.00 0.00 C ATOM 27 CD1 ILE A 2 2.862 -12.085 -9.412 1.00 0.00 C ATOM 0 H ILE A 2 5.616 -8.837 -7.059 1.00 0.00 H new ATOM 0 HA ILE A 2 5.710 -9.218 -9.899 1.00 0.00 H new ATOM 0 HB ILE A 2 4.862 -10.816 -8.069 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.017 -10.184 -10.429 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.470 -11.160 -10.522 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.483 -10.530 -7.419 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.472 -9.160 -6.857 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.433 -8.979 -8.291 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.461 -12.598 -10.286 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.516 -12.762 -8.862 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.041 -11.771 -8.768 1.00 0.00 H new ATOM 39 N SER A 3 3.674 -7.935 -10.816 1.00 0.00 N ATOM 40 CA SER A 3 2.782 -6.938 -11.404 1.00 0.00 C ATOM 41 C SER A 3 1.356 -7.479 -11.471 1.00 0.00 C ATOM 42 O SER A 3 0.584 -7.118 -12.363 1.00 0.00 O ATOM 43 CB SER A 3 3.267 -6.566 -12.809 1.00 0.00 C ATOM 44 OG SER A 3 3.192 -7.709 -13.652 1.00 0.00 O ATOM 0 H SER A 3 3.904 -8.714 -11.433 1.00 0.00 H new ATOM 0 HA SER A 3 2.790 -6.047 -10.777 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.656 -5.760 -13.215 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.292 -6.198 -12.766 1.00 0.00 H new ATOM 0 HG SER A 3 3.500 -7.473 -14.552 1.00 0.00 H new ATOM 50 N ASN A 4 1.017 -8.350 -10.523 1.00 0.00 N ATOM 51 CA ASN A 4 -0.315 -8.948 -10.478 1.00 0.00 C ATOM 52 C ASN A 4 -0.788 -9.098 -9.030 1.00 0.00 C ATOM 53 O ASN A 4 -1.722 -8.419 -8.603 1.00 0.00 O ATOM 54 CB ASN A 4 -0.289 -10.317 -11.173 1.00 0.00 C ATOM 55 CG ASN A 4 -1.537 -11.120 -10.819 1.00 0.00 C ATOM 56 OD1 ASN A 4 -2.538 -11.060 -11.533 1.00 0.00 O ATOM 57 ND2 ASN A 4 -1.535 -11.874 -9.756 1.00 0.00 N ATOM 0 H ASN A 4 1.643 -8.656 -9.779 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.014 -8.294 -11.000 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.231 -10.182 -12.253 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.602 -10.867 -10.872 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.364 -12.416 -9.514 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.704 -11.922 -9.166 1.00 0.00 H new ATOM 64 N ALA A 5 -0.140 -9.991 -8.283 1.00 0.00 N ATOM 65 CA ALA A 5 -0.508 -10.223 -6.886 1.00 0.00 C ATOM 66 C ALA A 5 -0.339 -8.949 -6.055 1.00 0.00 C ATOM 67 O ALA A 5 -0.937 -8.814 -4.985 1.00 0.00 O ATOM 68 CB ALA A 5 0.353 -11.343 -6.294 1.00 0.00 C ATOM 0 H ALA A 5 0.636 -10.562 -8.618 1.00 0.00 H new ATOM 0 HA ALA A 5 -1.557 -10.518 -6.857 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.071 -11.508 -5.254 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.197 -12.260 -6.862 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.404 -11.059 -6.344 1.00 0.00 H new ATOM 74 N LYS A 6 0.470 -8.017 -6.553 1.00 0.00 N ATOM 75 CA LYS A 6 0.701 -6.760 -5.846 1.00 0.00 C ATOM 76 C LYS A 6 -0.572 -5.918 -5.840 1.00 0.00 C ATOM 77 O LYS A 6 -0.839 -5.181 -4.889 1.00 0.00 O ATOM 78 CB LYS A 6 1.833 -5.977 -6.521 1.00 0.00 C ATOM 79 CG LYS A 6 3.159 -6.251 -5.801 1.00 0.00 C ATOM 80 CD LYS A 6 3.302 -5.308 -4.600 1.00 0.00 C ATOM 81 CE LYS A 6 4.660 -5.533 -3.929 1.00 0.00 C ATOM 82 NZ LYS A 6 4.640 -6.819 -3.179 1.00 0.00 N ATOM 0 H LYS A 6 0.973 -8.107 -7.436 1.00 0.00 H new ATOM 0 HA LYS A 6 0.984 -6.985 -4.818 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.912 -6.266 -7.569 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.612 -4.910 -6.500 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.195 -7.288 -5.467 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.993 -6.109 -6.488 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.213 -4.272 -4.926 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.498 -5.487 -3.886 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.450 -5.551 -4.680 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.883 -4.709 -3.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.494 -6.890 -2.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.796 -6.854 -2.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.616 -7.612 -3.851 1.00 0.00 H new ATOM 96 N ILE A 7 -1.356 -6.039 -6.909 1.00 0.00 N ATOM 97 CA ILE A 7 -2.606 -5.295 -7.030 1.00 0.00 C ATOM 98 C ILE A 7 -3.525 -5.594 -5.847 1.00 0.00 C ATOM 99 O ILE A 7 -3.835 -4.707 -5.052 1.00 0.00 O ATOM 100 CB ILE A 7 -3.315 -5.670 -8.337 1.00 0.00 C ATOM 101 CG1 ILE A 7 -2.412 -5.325 -9.528 1.00 0.00 C ATOM 102 CG2 ILE A 7 -4.631 -4.895 -8.454 1.00 0.00 C ATOM 103 CD1 ILE A 7 -2.844 -6.138 -10.752 1.00 0.00 C ATOM 0 H ILE A 7 -1.147 -6.645 -7.703 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.373 -4.230 -7.036 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.525 -6.740 -8.336 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.473 -4.259 -9.747 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.372 -5.541 -9.284 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.131 -5.165 -9.384 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -5.275 -5.143 -7.611 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.425 -3.825 -8.450 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.202 -5.892 -11.597 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.760 -7.202 -10.530 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.878 -5.900 -11.001 1.00 0.00 H new ATOM 115 N ALA A 8 -3.957 -6.850 -5.745 1.00 0.00 N ATOM 116 CA ALA A 8 -4.847 -7.268 -4.665 1.00 0.00 C ATOM 117 C ALA A 8 -4.239 -6.959 -3.300 1.00 0.00 C ATOM 118 O ALA A 8 -4.959 -6.652 -2.349 1.00 0.00 O ATOM 119 CB ALA A 8 -5.126 -8.768 -4.774 1.00 0.00 C ATOM 0 H ALA A 8 -3.705 -7.594 -6.396 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.780 -6.712 -4.760 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.790 -9.074 -3.966 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.598 -8.981 -5.733 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.188 -9.319 -4.701 1.00 0.00 H new ATOM 125 N ARG A 9 -2.913 -7.041 -3.206 1.00 0.00 N ATOM 126 CA ARG A 9 -2.229 -6.766 -1.947 1.00 0.00 C ATOM 127 C ARG A 9 -2.508 -5.336 -1.484 1.00 0.00 C ATOM 128 O ARG A 9 -3.299 -5.115 -0.566 1.00 0.00 O ATOM 129 CB ARG A 9 -0.717 -6.970 -2.111 1.00 0.00 C ATOM 130 CG ARG A 9 -0.348 -8.415 -1.763 1.00 0.00 C ATOM 131 CD ARG A 9 -0.258 -8.567 -0.241 1.00 0.00 C ATOM 132 NE ARG A 9 0.386 -9.831 0.107 1.00 0.00 N ATOM 133 CZ ARG A 9 0.347 -10.307 1.349 1.00 0.00 C ATOM 134 NH1 ARG A 9 -0.268 -9.640 2.288 1.00 0.00 N ATOM 135 NH2 ARG A 9 0.926 -11.442 1.630 1.00 0.00 N ATOM 0 H ARG A 9 -2.297 -7.293 -3.979 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.606 -7.459 -1.195 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.419 -6.746 -3.135 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.175 -6.281 -1.463 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.096 -9.099 -2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.604 -8.679 -2.222 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.306 -7.736 0.181 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.256 -8.528 0.194 1.00 0.00 H new ATOM 0 HE ARG A 9 0.875 -10.359 -0.616 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.720 -8.752 2.070 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.296 -10.007 3.239 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.408 -11.964 0.898 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.897 -11.808 2.582 1.00 0.00 H new ATOM 149 N ILE A 10 -1.851 -4.372 -2.128 1.00 0.00 N ATOM 150 CA ILE A 10 -2.026 -2.961 -1.783 1.00 0.00 C ATOM 151 C ILE A 10 -3.506 -2.571 -1.790 1.00 0.00 C ATOM 152 O ILE A 10 -3.957 -1.801 -0.941 1.00 0.00 O ATOM 153 CB ILE A 10 -1.255 -2.084 -2.777 1.00 0.00 C ATOM 154 CG1 ILE A 10 0.223 -2.497 -2.789 1.00 0.00 C ATOM 155 CG2 ILE A 10 -1.369 -0.614 -2.361 1.00 0.00 C ATOM 156 CD1 ILE A 10 0.933 -1.835 -3.973 1.00 0.00 C ATOM 0 H ILE A 10 -1.194 -4.541 -2.890 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.636 -2.805 -0.777 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.677 -2.214 -3.774 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.701 -2.202 -1.855 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.307 -3.581 -2.862 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.820 0.008 -3.068 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.418 -0.318 -2.355 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.950 -0.485 -1.363 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.982 -2.130 -3.979 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.462 -2.152 -4.903 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.861 -0.751 -3.881 1.00 0.00 H new ATOM 168 N ASN A 11 -4.250 -3.102 -2.758 1.00 0.00 N ATOM 169 CA ASN A 11 -5.675 -2.799 -2.878 1.00 0.00 C ATOM 170 C ASN A 11 -6.429 -3.203 -1.612 1.00 0.00 C ATOM 171 O ASN A 11 -7.028 -2.360 -0.941 1.00 0.00 O ATOM 172 CB ASN A 11 -6.260 -3.532 -4.089 1.00 0.00 C ATOM 173 CG ASN A 11 -7.768 -3.323 -4.162 1.00 0.00 C ATOM 174 OD1 ASN A 11 -8.245 -2.192 -4.056 1.00 0.00 O ATOM 175 ND2 ASN A 11 -8.552 -4.351 -4.339 1.00 0.00 N ATOM 0 H ASN A 11 -3.892 -3.741 -3.468 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.788 -1.723 -3.014 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.792 -3.167 -5.003 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.037 -4.597 -4.019 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.562 -4.219 -4.390 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.155 -5.286 -4.426 1.00 0.00 H new ATOM 182 N GLU A 12 -6.400 -4.495 -1.294 1.00 0.00 N ATOM 183 CA GLU A 12 -7.090 -5.001 -0.108 1.00 0.00 C ATOM 184 C GLU A 12 -6.571 -4.314 1.153 1.00 0.00 C ATOM 185 O GLU A 12 -7.348 -3.971 2.044 1.00 0.00 O ATOM 186 CB GLU A 12 -6.889 -6.517 0.007 1.00 0.00 C ATOM 187 CG GLU A 12 -8.074 -7.140 0.754 1.00 0.00 C ATOM 188 CD GLU A 12 -7.906 -8.656 0.840 1.00 0.00 C ATOM 189 OE1 GLU A 12 -7.562 -9.255 -0.166 1.00 0.00 O ATOM 190 OE2 GLU A 12 -8.128 -9.198 1.910 1.00 0.00 O ATOM 0 H GLU A 12 -5.910 -5.207 -1.836 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.153 -4.784 -0.209 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.800 -6.958 -0.986 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.960 -6.731 0.536 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.144 -6.717 1.756 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.005 -6.899 0.240 1.00 0.00 H new ATOM 197 N LEU A 13 -5.256 -4.112 1.216 1.00 0.00 N ATOM 198 CA LEU A 13 -4.642 -3.459 2.371 1.00 0.00 C ATOM 199 C LEU A 13 -5.217 -2.057 2.554 1.00 0.00 C ATOM 200 O LEU A 13 -5.601 -1.671 3.658 1.00 0.00 O ATOM 201 CB LEU A 13 -3.123 -3.372 2.177 1.00 0.00 C ATOM 202 CG LEU A 13 -2.423 -3.263 3.539 1.00 0.00 C ATOM 203 CD1 LEU A 13 -0.918 -3.480 3.357 1.00 0.00 C ATOM 204 CD2 LEU A 13 -2.663 -1.873 4.138 1.00 0.00 C ATOM 0 H LEU A 13 -4.599 -4.389 0.486 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.858 -4.050 3.261 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.765 -4.254 1.645 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.876 -2.507 1.562 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.827 -4.021 4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.420 -3.403 4.323 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.741 -4.470 2.936 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.520 -2.722 2.682 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.164 -1.802 5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.263 -1.113 3.466 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.733 -1.714 4.270 1.00 0.00 H new ATOM 216 N ALA A 14 -5.276 -1.301 1.461 1.00 0.00 N ATOM 217 CA ALA A 14 -5.809 0.057 1.506 1.00 0.00 C ATOM 218 C ALA A 14 -7.227 0.060 2.072 1.00 0.00 C ATOM 219 O ALA A 14 -7.575 0.910 2.890 1.00 0.00 O ATOM 220 CB ALA A 14 -5.815 0.662 0.101 1.00 0.00 C ATOM 0 H ALA A 14 -4.963 -1.604 0.538 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.171 0.656 2.156 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.214 1.675 0.143 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.797 0.689 -0.288 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.438 0.054 -0.554 1.00 0.00 H new ATOM 226 N ALA A 15 -8.038 -0.899 1.626 1.00 0.00 N ATOM 227 CA ALA A 15 -9.421 -1.005 2.086 1.00 0.00 C ATOM 228 C ALA A 15 -9.482 -1.281 3.587 1.00 0.00 C ATOM 229 O ALA A 15 -10.390 -0.815 4.276 1.00 0.00 O ATOM 230 CB ALA A 15 -10.135 -2.127 1.330 1.00 0.00 C ATOM 0 H ALA A 15 -7.762 -1.611 0.949 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.918 -0.055 1.890 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.166 -2.201 1.677 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.127 -1.909 0.262 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.622 -3.072 1.511 1.00 0.00 H new ATOM 236 N LYS A 16 -8.511 -2.041 4.089 1.00 0.00 N ATOM 237 CA LYS A 16 -8.464 -2.368 5.511 1.00 0.00 C ATOM 238 C LYS A 16 -8.307 -1.096 6.333 1.00 0.00 C ATOM 239 O LYS A 16 -9.184 -0.739 7.114 1.00 0.00 O ATOM 240 CB LYS A 16 -7.300 -3.323 5.804 1.00 0.00 C ATOM 241 CG LYS A 16 -7.541 -4.661 5.098 1.00 0.00 C ATOM 242 CD LYS A 16 -8.287 -5.617 6.034 1.00 0.00 C ATOM 243 CE LYS A 16 -7.340 -6.122 7.128 1.00 0.00 C ATOM 244 NZ LYS A 16 -7.534 -7.588 7.313 1.00 0.00 N ATOM 0 H LYS A 16 -7.752 -2.439 3.536 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.398 -2.859 5.785 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.362 -2.884 5.463 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.207 -3.479 6.879 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.120 -4.503 4.188 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.590 -5.100 4.798 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.138 -5.107 6.485 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.683 -6.459 5.467 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.306 -5.913 6.854 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.535 -5.597 8.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.892 -7.932 8.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.518 -7.775 7.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.328 -8.081 6.421 1.00 0.00 H new ATOM 258 N ALA A 17 -7.181 -0.417 6.134 1.00 0.00 N ATOM 259 CA ALA A 17 -6.903 0.827 6.844 1.00 0.00 C ATOM 260 C ALA A 17 -7.963 1.871 6.520 1.00 0.00 C ATOM 261 O ALA A 17 -8.160 2.819 7.279 1.00 0.00 O ATOM 262 CB ALA A 17 -5.518 1.351 6.454 1.00 0.00 C ATOM 0 H ALA A 17 -6.447 -0.707 5.488 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.923 0.630 7.916 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.317 2.280 6.988 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.762 0.611 6.716 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.488 1.536 5.380 1.00 0.00 H new ATOM 268 N LYS A 18 -8.654 1.689 5.395 1.00 0.00 N ATOM 269 CA LYS A 18 -9.701 2.630 5.010 1.00 0.00 C ATOM 270 C LYS A 18 -10.778 2.647 6.089 1.00 0.00 C ATOM 271 O LYS A 18 -10.918 3.623 6.827 1.00 0.00 O ATOM 272 CB LYS A 18 -10.313 2.230 3.660 1.00 0.00 C ATOM 273 CG LYS A 18 -11.206 3.362 3.141 1.00 0.00 C ATOM 274 CD LYS A 18 -11.896 2.921 1.844 1.00 0.00 C ATOM 275 CE LYS A 18 -10.876 2.882 0.702 1.00 0.00 C ATOM 276 NZ LYS A 18 -11.580 3.051 -0.600 1.00 0.00 N ATOM 0 H LYS A 18 -8.511 0.914 4.747 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.269 3.626 4.907 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.522 2.018 2.940 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.896 1.316 3.771 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.953 3.623 3.891 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.609 4.256 2.961 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.345 1.937 1.977 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.704 3.610 1.599 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.137 3.673 0.833 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.336 1.935 0.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.887 3.024 -1.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.269 2.282 -0.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.076 3.965 -0.610 1.00 0.00 H new ATOM 290 N ALA A 19 -11.518 1.545 6.189 1.00 0.00 N ATOM 291 CA ALA A 19 -12.565 1.424 7.199 1.00 0.00 C ATOM 292 C ALA A 19 -11.958 1.050 8.550 1.00 0.00 C ATOM 293 O ALA A 19 -12.645 1.049 9.573 1.00 0.00 O ATOM 294 CB ALA A 19 -13.572 0.350 6.778 1.00 0.00 C ATOM 0 H ALA A 19 -11.413 0.728 5.587 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.073 2.384 7.291 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.351 0.264 7.536 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -14.022 0.627 5.825 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -13.061 -0.607 6.673 1.00 0.00 H new ATOM 300 N GLY A 20 -10.665 0.725 8.537 1.00 0.00 N ATOM 301 CA GLY A 20 -9.958 0.335 9.754 1.00 0.00 C ATOM 302 C GLY A 20 -9.131 1.486 10.313 1.00 0.00 C ATOM 303 O GLY A 20 -8.390 1.309 11.280 1.00 0.00 O ATOM 0 H GLY A 20 -10.087 0.725 7.696 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.677 0.005 10.504 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -9.307 -0.513 9.542 1.00 0.00 H new ATOM 307 N VAL A 21 -9.260 2.660 9.698 1.00 0.00 N ATOM 308 CA VAL A 21 -8.521 3.840 10.140 1.00 0.00 C ATOM 309 C VAL A 21 -7.023 3.660 9.899 1.00 0.00 C ATOM 310 O VAL A 21 -6.330 3.011 10.684 1.00 0.00 O ATOM 311 CB VAL A 21 -8.777 4.104 11.631 1.00 0.00 C ATOM 312 CG1 VAL A 21 -8.622 5.599 11.924 1.00 0.00 C ATOM 313 CG2 VAL A 21 -10.198 3.658 11.994 1.00 0.00 C ATOM 0 H VAL A 21 -9.868 2.819 8.894 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.870 4.695 9.561 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.056 3.542 12.225 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.804 5.783 12.983 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.611 5.917 11.669 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.340 6.163 11.329 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.379 3.846 13.052 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.919 4.218 11.398 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -10.308 2.593 11.790 1.00 0.00 H new ATOM 323 N ILE A 22 -6.535 4.239 8.806 1.00 0.00 N ATOM 324 CA ILE A 22 -5.119 4.142 8.461 1.00 0.00 C ATOM 325 C ILE A 22 -4.253 4.699 9.590 1.00 0.00 C ATOM 326 O ILE A 22 -4.634 5.660 10.260 1.00 0.00 O ATOM 327 CB ILE A 22 -4.847 4.912 7.162 1.00 0.00 C ATOM 328 CG1 ILE A 22 -3.364 4.787 6.789 1.00 0.00 C ATOM 329 CG2 ILE A 22 -5.208 6.389 7.347 1.00 0.00 C ATOM 330 CD1 ILE A 22 -3.226 4.615 5.274 1.00 0.00 C ATOM 0 H ILE A 22 -7.096 4.778 8.146 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.865 3.092 8.316 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.458 4.492 6.363 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.821 5.674 7.115 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.920 3.935 7.303 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.013 6.930 6.421 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.264 6.476 7.602 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.605 6.813 8.149 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.172 4.527 5.012 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.754 3.715 4.960 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.654 5.481 4.769 1.00 0.00 H new ATOM 342 N THR A 23 -3.092 4.082 9.795 1.00 0.00 N ATOM 343 CA THR A 23 -2.177 4.513 10.849 1.00 0.00 C ATOM 344 C THR A 23 -0.934 5.162 10.246 1.00 0.00 C ATOM 345 O THR A 23 -0.579 4.894 9.098 1.00 0.00 O ATOM 346 CB THR A 23 -1.763 3.308 11.703 1.00 0.00 C ATOM 347 OG1 THR A 23 -0.737 2.585 11.036 1.00 0.00 O ATOM 348 CG2 THR A 23 -2.970 2.391 11.930 1.00 0.00 C ATOM 0 H THR A 23 -2.763 3.286 9.248 1.00 0.00 H new ATOM 0 HA THR A 23 -2.688 5.245 11.474 1.00 0.00 H new ATOM 0 HB THR A 23 -1.395 3.661 12.666 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.471 1.816 11.582 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.669 1.537 12.537 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.755 2.944 12.445 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.345 2.039 10.969 1.00 0.00 H new ATOM 356 N GLU A 24 -0.275 6.011 11.034 1.00 0.00 N ATOM 357 CA GLU A 24 0.937 6.688 10.576 1.00 0.00 C ATOM 358 C GLU A 24 1.937 5.671 10.033 1.00 0.00 C ATOM 359 O GLU A 24 2.472 5.834 8.936 1.00 0.00 O ATOM 360 CB GLU A 24 1.573 7.466 11.732 1.00 0.00 C ATOM 361 CG GLU A 24 0.667 8.635 12.128 1.00 0.00 C ATOM 362 CD GLU A 24 1.244 9.365 13.339 1.00 0.00 C ATOM 363 OE1 GLU A 24 1.557 8.702 14.314 1.00 0.00 O ATOM 364 OE2 GLU A 24 1.363 10.576 13.274 1.00 0.00 O ATOM 0 H GLU A 24 -0.558 6.245 11.986 1.00 0.00 H new ATOM 0 HA GLU A 24 0.667 7.382 9.780 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.726 6.806 12.586 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.554 7.838 11.437 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.567 9.326 11.291 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.333 8.267 12.359 1.00 0.00 H new ATOM 371 N GLU A 25 2.174 4.617 10.813 1.00 0.00 N ATOM 372 CA GLU A 25 3.103 3.564 10.413 1.00 0.00 C ATOM 373 C GLU A 25 2.639 2.909 9.116 1.00 0.00 C ATOM 374 O GLU A 25 3.445 2.627 8.228 1.00 0.00 O ATOM 375 CB GLU A 25 3.202 2.503 11.514 1.00 0.00 C ATOM 376 CG GLU A 25 3.605 3.159 12.840 1.00 0.00 C ATOM 377 CD GLU A 25 4.966 3.836 12.701 1.00 0.00 C ATOM 378 OE1 GLU A 25 5.965 3.142 12.806 1.00 0.00 O ATOM 379 OE2 GLU A 25 4.991 5.037 12.492 1.00 0.00 O ATOM 0 H GLU A 25 1.736 4.471 11.723 1.00 0.00 H new ATOM 0 HA GLU A 25 4.084 4.013 10.254 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.245 1.994 11.627 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.935 1.746 11.236 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.854 3.892 13.134 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.643 2.408 13.629 1.00 0.00 H new ATOM 386 N GLU A 26 1.333 2.670 9.017 1.00 0.00 N ATOM 387 CA GLU A 26 0.761 2.048 7.827 1.00 0.00 C ATOM 388 C GLU A 26 0.957 2.950 6.611 1.00 0.00 C ATOM 389 O GLU A 26 1.374 2.488 5.551 1.00 0.00 O ATOM 390 CB GLU A 26 -0.735 1.786 8.043 1.00 0.00 C ATOM 391 CG GLU A 26 -1.319 1.056 6.828 1.00 0.00 C ATOM 392 CD GLU A 26 -0.608 -0.279 6.619 1.00 0.00 C ATOM 393 OE1 GLU A 26 -0.896 -1.205 7.360 1.00 0.00 O ATOM 394 OE2 GLU A 26 0.215 -0.356 5.720 1.00 0.00 O ATOM 0 H GLU A 26 0.654 2.897 9.744 1.00 0.00 H new ATOM 0 HA GLU A 26 1.270 1.101 7.648 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.882 1.188 8.942 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.259 2.729 8.198 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.386 0.888 6.974 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.213 1.676 5.937 1.00 0.00 H new ATOM 401 N LYS A 27 0.655 4.237 6.777 1.00 0.00 N ATOM 402 CA LYS A 27 0.803 5.198 5.688 1.00 0.00 C ATOM 403 C LYS A 27 2.206 5.120 5.093 1.00 0.00 C ATOM 404 O LYS A 27 2.371 5.058 3.874 1.00 0.00 O ATOM 405 CB LYS A 27 0.539 6.615 6.208 1.00 0.00 C ATOM 406 CG LYS A 27 0.462 7.594 5.030 1.00 0.00 C ATOM 407 CD LYS A 27 0.294 9.025 5.559 1.00 0.00 C ATOM 408 CE LYS A 27 -1.193 9.341 5.733 1.00 0.00 C ATOM 409 NZ LYS A 27 -1.835 9.477 4.395 1.00 0.00 N ATOM 0 H LYS A 27 0.309 4.635 7.650 1.00 0.00 H new ATOM 0 HA LYS A 27 0.080 4.957 4.909 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.393 6.637 6.773 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.333 6.915 6.891 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.366 7.523 4.425 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.376 7.334 4.383 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.812 9.134 6.512 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.748 9.734 4.867 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.679 8.549 6.302 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.315 10.263 6.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.679 10.080 4.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.162 9.909 3.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.113 8.537 4.046 1.00 0.00 H new ATOM 423 N ALA A 28 3.212 5.114 5.965 1.00 0.00 N ATOM 424 CA ALA A 28 4.600 5.034 5.522 1.00 0.00 C ATOM 425 C ALA A 28 4.838 3.732 4.762 1.00 0.00 C ATOM 426 O ALA A 28 5.560 3.708 3.763 1.00 0.00 O ATOM 427 CB ALA A 28 5.539 5.104 6.730 1.00 0.00 C ATOM 0 H ALA A 28 3.092 5.163 6.977 1.00 0.00 H new ATOM 0 HA ALA A 28 4.803 5.874 4.858 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.573 5.044 6.391 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.384 6.045 7.257 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.329 4.273 7.403 1.00 0.00 H new ATOM 433 N GLU A 29 4.219 2.656 5.238 1.00 0.00 N ATOM 434 CA GLU A 29 4.355 1.352 4.597 1.00 0.00 C ATOM 435 C GLU A 29 3.917 1.432 3.136 1.00 0.00 C ATOM 436 O GLU A 29 4.698 1.148 2.226 1.00 0.00 O ATOM 437 CB GLU A 29 3.502 0.319 5.339 1.00 0.00 C ATOM 438 CG GLU A 29 3.928 -1.095 4.935 1.00 0.00 C ATOM 439 CD GLU A 29 2.756 -2.058 5.109 1.00 0.00 C ATOM 440 OE1 GLU A 29 2.521 -2.479 6.229 1.00 0.00 O ATOM 441 OE2 GLU A 29 2.109 -2.359 4.119 1.00 0.00 O ATOM 0 H GLU A 29 3.620 2.661 6.063 1.00 0.00 H new ATOM 0 HA GLU A 29 5.401 1.049 4.634 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.613 0.448 6.416 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.448 0.471 5.107 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.265 -1.101 3.898 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.771 -1.419 5.546 1.00 0.00 H new ATOM 448 N GLN A 30 2.660 1.822 2.925 1.00 0.00 N ATOM 449 CA GLN A 30 2.108 1.944 1.576 1.00 0.00 C ATOM 450 C GLN A 30 3.029 2.774 0.681 1.00 0.00 C ATOM 451 O GLN A 30 3.154 2.504 -0.514 1.00 0.00 O ATOM 452 CB GLN A 30 0.722 2.599 1.628 1.00 0.00 C ATOM 453 CG GLN A 30 -0.045 2.102 2.860 1.00 0.00 C ATOM 454 CD GLN A 30 -1.546 2.116 2.589 1.00 0.00 C ATOM 455 OE1 GLN A 30 -2.149 3.183 2.480 1.00 0.00 O ATOM 456 NE2 GLN A 30 -2.190 0.987 2.478 1.00 0.00 N ATOM 0 H GLN A 30 2.005 2.059 3.670 1.00 0.00 H new ATOM 0 HA GLN A 30 2.022 0.942 1.157 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.824 3.684 1.666 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.164 2.362 0.722 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.276 1.092 3.114 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.183 2.734 3.718 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.689 0.103 2.569 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.194 0.988 2.301 1.00 0.00 H new ATOM 465 N GLN A 31 3.665 3.787 1.268 1.00 0.00 N ATOM 466 CA GLN A 31 4.568 4.660 0.521 1.00 0.00 C ATOM 467 C GLN A 31 5.688 3.855 -0.134 1.00 0.00 C ATOM 468 O GLN A 31 5.938 3.987 -1.332 1.00 0.00 O ATOM 469 CB GLN A 31 5.174 5.707 1.459 1.00 0.00 C ATOM 470 CG GLN A 31 5.846 6.811 0.638 1.00 0.00 C ATOM 471 CD GLN A 31 6.587 7.771 1.564 1.00 0.00 C ATOM 472 OE1 GLN A 31 6.361 8.981 1.516 1.00 0.00 O ATOM 473 NE2 GLN A 31 7.464 7.302 2.409 1.00 0.00 N ATOM 0 H GLN A 31 3.572 4.023 2.256 1.00 0.00 H new ATOM 0 HA GLN A 31 3.993 5.156 -0.261 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.397 6.134 2.093 1.00 0.00 H new ATOM 0 HB3 GLN A 31 5.903 5.238 2.120 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.542 6.372 -0.077 1.00 0.00 H new ATOM 0 HG3 GLN A 31 5.097 7.354 0.061 1.00 0.00 H new ATOM 0 HE21 GLN A 31 7.650 6.300 2.447 1.00 0.00 H new ATOM 0 HE22 GLN A 31 7.964 7.938 3.031 1.00 0.00 H new ATOM 482 N LYS A 32 6.359 3.025 0.662 1.00 0.00 N ATOM 483 CA LYS A 32 7.455 2.206 0.151 1.00 0.00 C ATOM 484 C LYS A 32 6.965 1.301 -0.977 1.00 0.00 C ATOM 485 O LYS A 32 7.553 1.270 -2.059 1.00 0.00 O ATOM 486 CB LYS A 32 8.042 1.354 1.281 1.00 0.00 C ATOM 487 CG LYS A 32 9.203 0.510 0.741 1.00 0.00 C ATOM 488 CD LYS A 32 10.015 -0.057 1.908 1.00 0.00 C ATOM 489 CE LYS A 32 11.061 -1.041 1.375 1.00 0.00 C ATOM 490 NZ LYS A 32 12.059 -1.333 2.442 1.00 0.00 N ATOM 0 H LYS A 32 6.165 2.902 1.656 1.00 0.00 H new ATOM 0 HA LYS A 32 8.228 2.867 -0.241 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.391 1.996 2.090 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.272 0.706 1.699 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.819 -0.302 0.124 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.842 1.120 0.103 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.505 0.752 2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.354 -0.560 2.614 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.577 -1.963 1.053 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.559 -0.620 0.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.769 -2.001 2.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.529 -0.451 2.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.577 -1.752 3.263 1.00 0.00 H new ATOM 504 N LEU A 33 5.885 0.568 -0.713 1.00 0.00 N ATOM 505 CA LEU A 33 5.317 -0.335 -1.711 1.00 0.00 C ATOM 506 C LEU A 33 4.981 0.423 -2.993 1.00 0.00 C ATOM 507 O LEU A 33 5.195 -0.078 -4.098 1.00 0.00 O ATOM 508 CB LEU A 33 4.050 -0.997 -1.158 1.00 0.00 C ATOM 509 CG LEU A 33 4.375 -1.746 0.140 1.00 0.00 C ATOM 510 CD1 LEU A 33 3.079 -2.265 0.770 1.00 0.00 C ATOM 511 CD2 LEU A 33 5.303 -2.929 -0.165 1.00 0.00 C ATOM 0 H LEU A 33 5.389 0.581 0.178 1.00 0.00 H new ATOM 0 HA LEU A 33 6.056 -1.102 -1.941 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.287 -0.242 -0.971 1.00 0.00 H new ATOM 0 HB3 LEU A 33 3.640 -1.689 -1.894 1.00 0.00 H new ATOM 0 HG LEU A 33 4.871 -1.066 0.833 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.311 -2.797 1.693 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.420 -1.425 0.991 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.583 -2.942 0.075 1.00 0.00 H new ATOM 0 HD21 LEU A 33 5.532 -3.459 0.759 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.810 -3.608 -0.860 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.227 -2.561 -0.611 1.00 0.00 H new ATOM 523 N ARG A 34 4.450 1.633 -2.833 1.00 0.00 N ATOM 524 CA ARG A 34 4.079 2.464 -3.976 1.00 0.00 C ATOM 525 C ARG A 34 5.319 2.982 -4.700 1.00 0.00 C ATOM 526 O ARG A 34 5.315 3.132 -5.923 1.00 0.00 O ATOM 527 CB ARG A 34 3.237 3.651 -3.503 1.00 0.00 C ATOM 528 CG ARG A 34 1.775 3.220 -3.341 1.00 0.00 C ATOM 529 CD ARG A 34 1.027 4.247 -2.487 1.00 0.00 C ATOM 530 NE ARG A 34 1.416 5.603 -2.863 1.00 0.00 N ATOM 531 CZ ARG A 34 0.831 6.670 -2.325 1.00 0.00 C ATOM 532 NH1 ARG A 34 -0.125 6.521 -1.447 1.00 0.00 N ATOM 533 NH2 ARG A 34 1.210 7.866 -2.675 1.00 0.00 N ATOM 0 H ARG A 34 4.267 2.059 -1.925 1.00 0.00 H new ATOM 0 HA ARG A 34 3.501 1.852 -4.668 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.622 4.027 -2.555 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.307 4.468 -4.222 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.301 3.131 -4.319 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.725 2.237 -2.872 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.048 4.122 -2.615 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.244 4.079 -1.432 1.00 0.00 H new ATOM 0 HE ARG A 34 2.154 5.736 -3.555 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.424 5.585 -1.173 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.572 7.340 -1.036 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.955 7.984 -3.361 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.762 8.684 -2.263 1.00 0.00 H new ATOM 547 N GLN A 35 6.373 3.259 -3.937 1.00 0.00 N ATOM 548 CA GLN A 35 7.615 3.768 -4.513 1.00 0.00 C ATOM 549 C GLN A 35 8.187 2.777 -5.522 1.00 0.00 C ATOM 550 O GLN A 35 8.524 3.149 -6.647 1.00 0.00 O ATOM 551 CB GLN A 35 8.636 4.026 -3.400 1.00 0.00 C ATOM 552 CG GLN A 35 9.677 5.045 -3.878 1.00 0.00 C ATOM 553 CD GLN A 35 9.226 6.461 -3.524 1.00 0.00 C ATOM 554 OE1 GLN A 35 8.110 6.860 -3.854 1.00 0.00 O ATOM 555 NE2 GLN A 35 10.036 7.249 -2.871 1.00 0.00 N ATOM 0 H GLN A 35 6.393 3.141 -2.924 1.00 0.00 H new ATOM 0 HA GLN A 35 7.400 4.703 -5.031 1.00 0.00 H new ATOM 0 HB2 GLN A 35 8.131 4.399 -2.509 1.00 0.00 H new ATOM 0 HB3 GLN A 35 9.127 3.094 -3.121 1.00 0.00 H new ATOM 0 HG2 GLN A 35 10.641 4.836 -3.415 1.00 0.00 H new ATOM 0 HG3 GLN A 35 9.815 4.958 -4.956 1.00 0.00 H new ATOM 0 HE21 GLN A 35 10.961 6.917 -2.598 1.00 0.00 H new ATOM 0 HE22 GLN A 35 9.744 8.197 -2.634 1.00 0.00 H new ATOM 564 N GLU A 36 8.289 1.514 -5.115 1.00 0.00 N ATOM 565 CA GLU A 36 8.817 0.476 -5.995 1.00 0.00 C ATOM 566 C GLU A 36 7.896 0.280 -7.196 1.00 0.00 C ATOM 567 O GLU A 36 8.358 0.164 -8.332 1.00 0.00 O ATOM 568 CB GLU A 36 8.947 -0.841 -5.222 1.00 0.00 C ATOM 569 CG GLU A 36 9.787 -1.836 -6.029 1.00 0.00 C ATOM 570 CD GLU A 36 9.823 -3.188 -5.318 1.00 0.00 C ATOM 571 OE1 GLU A 36 8.812 -3.872 -5.336 1.00 0.00 O ATOM 572 OE2 GLU A 36 10.860 -3.518 -4.769 1.00 0.00 O ATOM 0 H GLU A 36 8.015 1.187 -4.189 1.00 0.00 H new ATOM 0 HA GLU A 36 9.799 0.785 -6.352 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.412 -0.660 -4.253 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.959 -1.258 -5.028 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.367 -1.952 -7.028 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.800 -1.453 -6.152 1.00 0.00 H new ATOM 579 N TYR A 37 6.592 0.250 -6.933 1.00 0.00 N ATOM 580 CA TYR A 37 5.602 0.072 -7.992 1.00 0.00 C ATOM 581 C TYR A 37 5.792 1.115 -9.091 1.00 0.00 C ATOM 582 O TYR A 37 5.850 0.779 -10.274 1.00 0.00 O ATOM 583 CB TYR A 37 4.188 0.191 -7.411 1.00 0.00 C ATOM 584 CG TYR A 37 3.174 -0.192 -8.464 1.00 0.00 C ATOM 585 CD1 TYR A 37 2.670 0.781 -9.338 1.00 0.00 C ATOM 586 CD2 TYR A 37 2.738 -1.518 -8.567 1.00 0.00 C ATOM 587 CE1 TYR A 37 1.732 0.426 -10.314 1.00 0.00 C ATOM 588 CE2 TYR A 37 1.799 -1.872 -9.544 1.00 0.00 C ATOM 589 CZ TYR A 37 1.296 -0.900 -10.417 1.00 0.00 C ATOM 590 OH TYR A 37 0.371 -1.251 -11.379 1.00 0.00 O ATOM 0 H TYR A 37 6.197 0.346 -5.998 1.00 0.00 H new ATOM 0 HA TYR A 37 5.737 -0.920 -8.424 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.086 -0.457 -6.540 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.008 1.211 -7.072 1.00 0.00 H new ATOM 0 HD1 TYR A 37 3.005 1.804 -9.258 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.126 -2.268 -7.893 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.344 1.176 -10.988 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.463 -2.895 -9.624 1.00 0.00 H new ATOM 0 HH TYR A 37 0.179 -2.210 -11.313 1.00 0.00 H new ATOM 600 N LEU A 38 5.883 2.380 -8.687 1.00 0.00 N ATOM 601 CA LEU A 38 6.061 3.472 -9.639 1.00 0.00 C ATOM 602 C LEU A 38 7.322 3.258 -10.471 1.00 0.00 C ATOM 603 O LEU A 38 7.316 3.459 -11.686 1.00 0.00 O ATOM 604 CB LEU A 38 6.157 4.808 -8.889 1.00 0.00 C ATOM 605 CG LEU A 38 4.809 5.542 -8.935 1.00 0.00 C ATOM 606 CD1 LEU A 38 4.551 6.063 -10.354 1.00 0.00 C ATOM 607 CD2 LEU A 38 3.680 4.587 -8.527 1.00 0.00 C ATOM 0 H LEU A 38 5.837 2.673 -7.711 1.00 0.00 H new ATOM 0 HA LEU A 38 5.200 3.492 -10.307 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.448 4.632 -7.853 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.933 5.429 -9.336 1.00 0.00 H new ATOM 0 HG LEU A 38 4.838 6.382 -8.240 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.594 6.583 -10.382 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.346 6.752 -10.639 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.529 5.225 -11.051 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.727 5.115 -8.562 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.652 3.742 -9.214 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.858 4.225 -7.514 1.00 0.00 H new ATOM 619 N LYS A 39 8.398 2.848 -9.808 1.00 0.00 N ATOM 620 CA LYS A 39 9.664 2.605 -10.492 1.00 0.00 C ATOM 621 C LYS A 39 9.531 1.436 -11.467 1.00 0.00 C ATOM 622 O LYS A 39 10.210 1.389 -12.492 1.00 0.00 O ATOM 623 CB LYS A 39 10.760 2.300 -9.466 1.00 0.00 C ATOM 624 CG LYS A 39 12.120 2.234 -10.166 1.00 0.00 C ATOM 625 CD LYS A 39 13.236 2.352 -9.126 1.00 0.00 C ATOM 626 CE LYS A 39 14.595 2.194 -9.811 1.00 0.00 C ATOM 627 NZ LYS A 39 14.823 0.758 -10.137 1.00 0.00 N ATOM 0 H LYS A 39 8.420 2.677 -8.803 1.00 0.00 H new ATOM 0 HA LYS A 39 9.932 3.500 -11.053 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.774 3.071 -8.695 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.551 1.354 -8.967 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.215 1.295 -10.712 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.204 3.038 -10.898 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.180 3.319 -8.626 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.114 1.588 -8.358 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.628 2.794 -10.720 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.388 2.560 -9.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.820 0.615 -10.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.593 0.173 -9.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.215 0.482 -10.935 1.00 0.00 H new ATOM 641 N GLY A 40 8.649 0.497 -11.134 1.00 0.00 N ATOM 642 CA GLY A 40 8.426 -0.672 -11.981 1.00 0.00 C ATOM 643 C GLY A 40 7.346 -0.401 -13.024 1.00 0.00 C ATOM 644 O GLY A 40 7.005 -1.278 -13.817 1.00 0.00 O ATOM 0 H GLY A 40 8.080 0.522 -10.288 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.356 -0.946 -12.480 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.134 -1.521 -11.363 1.00 0.00 H new ATOM 648 N PHE A 41 6.805 0.816 -13.012 1.00 0.00 N ATOM 649 CA PHE A 41 5.758 1.192 -13.957 1.00 0.00 C ATOM 650 C PHE A 41 6.296 1.225 -15.389 1.00 0.00 C ATOM 651 O PHE A 41 6.036 0.314 -16.175 1.00 0.00 O ATOM 652 CB PHE A 41 5.177 2.560 -13.582 1.00 0.00 C ATOM 653 CG PHE A 41 3.847 2.751 -14.276 1.00 0.00 C ATOM 654 CD1 PHE A 41 2.696 2.134 -13.768 1.00 0.00 C ATOM 655 CD2 PHE A 41 3.763 3.546 -15.427 1.00 0.00 C ATOM 656 CE1 PHE A 41 1.465 2.309 -14.410 1.00 0.00 C ATOM 657 CE2 PHE A 41 2.530 3.720 -16.069 1.00 0.00 C ATOM 658 CZ PHE A 41 1.382 3.101 -15.561 1.00 0.00 C ATOM 0 H PHE A 41 7.073 1.554 -12.361 1.00 0.00 H new ATOM 0 HA PHE A 41 4.969 0.441 -13.907 1.00 0.00 H new ATOM 0 HB2 PHE A 41 5.049 2.629 -12.502 1.00 0.00 H new ATOM 0 HB3 PHE A 41 5.867 3.352 -13.872 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.759 1.523 -12.880 1.00 0.00 H new ATOM 0 HD2 PHE A 41 4.648 4.024 -15.819 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.579 1.833 -14.017 1.00 0.00 H new ATOM 0 HE2 PHE A 41 2.465 4.332 -16.956 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.432 3.235 -16.057 1.00 0.00 H new ATOM 668 N ARG A 42 7.031 2.288 -15.723 1.00 0.00 N ATOM 669 CA ARG A 42 7.589 2.444 -17.066 1.00 0.00 C ATOM 670 C ARG A 42 8.605 1.340 -17.381 1.00 0.00 C ATOM 671 O ARG A 42 8.235 0.173 -17.527 1.00 0.00 O ATOM 672 CB ARG A 42 8.248 3.823 -17.192 1.00 0.00 C ATOM 673 CG ARG A 42 8.540 4.127 -18.666 1.00 0.00 C ATOM 674 CD ARG A 42 9.859 4.897 -18.784 1.00 0.00 C ATOM 675 NE ARG A 42 9.838 6.074 -17.920 1.00 0.00 N ATOM 676 CZ ARG A 42 10.942 6.778 -17.680 1.00 0.00 C ATOM 677 NH1 ARG A 42 12.079 6.419 -18.212 1.00 0.00 N ATOM 678 NH2 ARG A 42 10.888 7.830 -16.908 1.00 0.00 N ATOM 0 H ARG A 42 7.253 3.051 -15.083 1.00 0.00 H new ATOM 0 HA ARG A 42 6.776 2.361 -17.787 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.593 4.589 -16.776 1.00 0.00 H new ATOM 0 HB3 ARG A 42 9.173 3.848 -16.616 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.598 3.199 -19.234 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.727 4.713 -19.094 1.00 0.00 H new ATOM 0 HD2 ARG A 42 10.692 4.250 -18.508 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.020 5.200 -19.819 1.00 0.00 H new ATOM 0 HE ARG A 42 8.959 6.363 -17.491 1.00 0.00 H new ATOM 0 HH11 ARG A 42 12.123 5.597 -18.814 1.00 0.00 H new ATOM 0 HH12 ARG A 42 12.923 6.961 -18.026 1.00 0.00 H new ATOM 0 HH21 ARG A 42 10.001 8.111 -16.490 1.00 0.00 H new ATOM 0 HH22 ARG A 42 11.733 8.371 -16.723 1.00 0.00 H new TER 692 ARG A 42