USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 THR N :NH3+ 135:sc= 0.249 (180deg=0.00405) USER MOD Single : A 1 THR OG1 : rot -150:sc= 0.133 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.681 K(o=-0.68,f=-3.8!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -165:sc= -3.31! (180deg=-3.34!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= -0.102 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -15.560 -8.428 -14.535 1.00 0.00 N ATOM 2 CA THR A 1 -14.970 -8.196 -13.219 1.00 0.00 C ATOM 3 C THR A 1 -15.960 -8.512 -12.121 1.00 0.00 C ATOM 4 O THR A 1 -17.161 -8.462 -12.313 1.00 0.00 O ATOM 5 CB THR A 1 -14.469 -6.719 -13.091 1.00 0.00 C ATOM 6 OG1 THR A 1 -14.056 -6.208 -14.351 1.00 0.00 O ATOM 7 CG2 THR A 1 -13.242 -6.491 -12.176 1.00 0.00 C ATOM 0 H1 THR A 1 -15.333 -7.631 -15.163 1.00 0.00 H new ATOM 0 H2 THR A 1 -15.176 -9.306 -14.938 1.00 0.00 H new ATOM 0 H3 THR A 1 -16.592 -8.512 -14.443 1.00 0.00 H new ATOM 0 HA THR A 1 -14.115 -8.863 -13.111 1.00 0.00 H new ATOM 0 HB THR A 1 -15.338 -6.221 -12.661 1.00 0.00 H new ATOM 0 HG1 THR A 1 -13.348 -5.543 -14.218 1.00 0.00 H new ATOM 0 HG21 THR A 1 -12.988 -5.431 -12.166 1.00 0.00 H new ATOM 0 HG22 THR A 1 -13.478 -6.817 -11.163 1.00 0.00 H new ATOM 0 HG23 THR A 1 -12.395 -7.064 -12.554 1.00 0.00 H new ATOM 17 N PRO A 2 -15.452 -8.838 -10.948 1.00 0.00 N ATOM 18 CA PRO A 2 -16.239 -9.078 -9.658 1.00 0.00 C ATOM 19 C PRO A 2 -17.095 -7.908 -9.226 1.00 0.00 C ATOM 20 O PRO A 2 -17.556 -7.100 -10.050 1.00 0.00 O ATOM 21 CB PRO A 2 -15.214 -9.351 -8.562 1.00 0.00 C ATOM 22 CG PRO A 2 -14.019 -9.900 -9.359 1.00 0.00 C ATOM 23 CD PRO A 2 -14.019 -9.039 -10.628 1.00 0.00 C ATOM 0 HA PRO A 2 -16.924 -9.907 -9.836 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -14.955 -8.446 -8.013 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -15.582 -10.072 -7.832 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -13.086 -9.801 -8.805 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -14.141 -10.958 -9.590 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -13.514 -8.088 -10.461 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -13.497 -9.538 -11.445 1.00 0.00 H new ATOM 31 N ASP A 3 -17.310 -7.767 -7.932 1.00 0.00 N ATOM 32 CA ASP A 3 -17.964 -6.586 -7.373 1.00 0.00 C ATOM 33 C ASP A 3 -17.353 -5.292 -7.866 1.00 0.00 C ATOM 34 O ASP A 3 -17.928 -4.207 -7.669 1.00 0.00 O ATOM 35 CB ASP A 3 -17.959 -6.656 -5.822 1.00 0.00 C ATOM 36 CG ASP A 3 -18.829 -5.629 -5.084 1.00 0.00 C ATOM 37 OD1 ASP A 3 -19.987 -5.390 -5.396 1.00 0.00 O ATOM 38 OD2 ASP A 3 -18.165 -5.002 -4.067 1.00 0.00 O ATOM 0 H ASP A 3 -17.040 -8.462 -7.236 1.00 0.00 H new ATOM 0 HA ASP A 3 -18.996 -6.588 -7.724 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -18.284 -7.653 -5.525 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.931 -6.540 -5.479 1.00 0.00 H new ATOM 43 N VAL A 4 -16.178 -5.354 -8.460 1.00 0.00 N ATOM 44 CA VAL A 4 -15.549 -4.226 -9.146 1.00 0.00 C ATOM 45 C VAL A 4 -16.563 -3.266 -9.730 1.00 0.00 C ATOM 46 O VAL A 4 -17.190 -3.509 -10.769 1.00 0.00 O ATOM 47 CB VAL A 4 -14.581 -4.767 -10.274 1.00 0.00 C ATOM 48 CG1 VAL A 4 -14.611 -4.017 -11.635 1.00 0.00 C ATOM 49 CG2 VAL A 4 -13.090 -4.789 -9.856 1.00 0.00 C ATOM 0 H VAL A 4 -15.616 -6.205 -8.484 1.00 0.00 H new ATOM 0 HA VAL A 4 -14.977 -3.664 -8.408 1.00 0.00 H new ATOM 0 HB VAL A 4 -14.991 -5.768 -10.407 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -13.905 -4.483 -12.323 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -15.615 -4.068 -12.056 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -14.334 -2.974 -11.482 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -12.487 -5.172 -10.679 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -12.767 -3.778 -9.608 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -12.966 -5.433 -8.985 1.00 0.00 H new ATOM 59 N SER A 5 -16.720 -2.131 -9.075 1.00 0.00 N ATOM 60 CA SER A 5 -17.768 -1.154 -9.358 1.00 0.00 C ATOM 61 C SER A 5 -18.011 -0.290 -8.134 1.00 0.00 C ATOM 62 O SER A 5 -18.060 0.945 -8.188 1.00 0.00 O ATOM 63 CB SER A 5 -19.083 -1.818 -9.837 1.00 0.00 C ATOM 64 OG SER A 5 -19.568 -1.268 -11.067 1.00 0.00 O ATOM 0 H SER A 5 -16.108 -1.850 -8.309 1.00 0.00 H new ATOM 0 HA SER A 5 -17.422 -0.526 -10.179 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.919 -2.888 -9.963 1.00 0.00 H new ATOM 0 HB3 SER A 5 -19.845 -1.701 -9.067 1.00 0.00 H new ATOM 0 HG SER A 5 -20.397 -1.723 -11.324 1.00 0.00 H new ATOM 70 N SER A 6 -18.142 -0.946 -6.995 1.00 0.00 N ATOM 71 CA SER A 6 -18.214 -0.274 -5.701 1.00 0.00 C ATOM 72 C SER A 6 -17.587 -1.132 -4.623 1.00 0.00 C ATOM 73 O SER A 6 -18.104 -1.275 -3.508 1.00 0.00 O ATOM 74 CB SER A 6 -19.674 0.107 -5.351 1.00 0.00 C ATOM 75 OG SER A 6 -19.764 1.003 -4.238 1.00 0.00 O ATOM 0 H SER A 6 -18.202 -1.963 -6.936 1.00 0.00 H new ATOM 0 HA SER A 6 -17.645 0.654 -5.762 1.00 0.00 H new ATOM 0 HB2 SER A 6 -20.142 0.568 -6.221 1.00 0.00 H new ATOM 0 HB3 SER A 6 -20.237 -0.799 -5.128 1.00 0.00 H new ATOM 0 HG SER A 6 -20.705 1.212 -4.061 1.00 0.00 H new ATOM 81 N ALA A 7 -16.463 -1.740 -4.956 1.00 0.00 N ATOM 82 CA ALA A 7 -15.820 -2.726 -4.087 1.00 0.00 C ATOM 83 C ALA A 7 -14.818 -2.079 -3.157 1.00 0.00 C ATOM 84 O ALA A 7 -14.538 -2.566 -2.054 1.00 0.00 O ATOM 85 CB ALA A 7 -15.186 -3.797 -4.991 1.00 0.00 C ATOM 0 H ALA A 7 -15.967 -1.570 -5.831 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.554 -3.195 -3.432 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -14.696 -4.550 -4.374 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -15.961 -4.270 -5.594 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -14.450 -3.331 -5.647 1.00 0.00 H new ATOM 91 N LEU A 8 -14.281 -0.951 -3.581 1.00 0.00 N ATOM 92 CA LEU A 8 -13.434 -0.122 -2.730 1.00 0.00 C ATOM 93 C LEU A 8 -14.233 0.500 -1.607 1.00 0.00 C ATOM 94 O LEU A 8 -13.706 0.803 -0.527 1.00 0.00 O ATOM 95 CB LEU A 8 -12.722 0.976 -3.571 1.00 0.00 C ATOM 96 CG LEU A 8 -11.370 1.533 -3.047 1.00 0.00 C ATOM 97 CD1 LEU A 8 -10.621 2.250 -4.179 1.00 0.00 C ATOM 98 CD2 LEU A 8 -11.544 2.487 -1.854 1.00 0.00 C ATOM 0 H LEU A 8 -14.416 -0.580 -4.522 1.00 0.00 H new ATOM 0 HA LEU A 8 -12.673 -0.763 -2.285 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -12.553 0.574 -4.570 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -13.410 1.815 -3.677 1.00 0.00 H new ATOM 0 HG LEU A 8 -10.790 0.679 -2.697 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.675 2.637 -3.801 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -10.428 1.547 -4.990 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -11.228 3.076 -4.551 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.567 2.846 -1.529 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -12.161 3.335 -2.153 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -12.028 1.958 -1.033 1.00 0.00 H new ATOM 110 N ASP A 9 -15.510 0.731 -1.849 1.00 0.00 N ATOM 111 CA ASP A 9 -16.382 1.362 -0.860 1.00 0.00 C ATOM 112 C ASP A 9 -16.333 0.630 0.460 1.00 0.00 C ATOM 113 O ASP A 9 -16.301 1.239 1.540 1.00 0.00 O ATOM 114 CB ASP A 9 -17.831 1.467 -1.406 1.00 0.00 C ATOM 115 CG ASP A 9 -18.905 1.957 -0.424 1.00 0.00 C ATOM 116 OD1 ASP A 9 -18.494 3.026 0.322 1.00 0.00 O ATOM 117 OD2 ASP A 9 -20.014 1.450 -0.343 1.00 0.00 O ATOM 0 H ASP A 9 -15.974 0.492 -2.725 1.00 0.00 H new ATOM 0 HA ASP A 9 -16.019 2.373 -0.676 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -17.823 2.139 -2.264 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -18.128 0.485 -1.773 1.00 0.00 H new ATOM 122 N LYS A 10 -16.351 -0.688 0.402 1.00 0.00 N ATOM 123 CA LYS A 10 -16.267 -1.514 1.604 1.00 0.00 C ATOM 124 C LYS A 10 -14.981 -1.249 2.350 1.00 0.00 C ATOM 125 O LYS A 10 -14.953 -1.142 3.584 1.00 0.00 O ATOM 126 CB LYS A 10 -16.387 -3.013 1.216 1.00 0.00 C ATOM 127 CG LYS A 10 -17.504 -3.760 1.986 1.00 0.00 C ATOM 128 CD LYS A 10 -18.608 -4.354 1.106 1.00 0.00 C ATOM 129 CE LYS A 10 -17.975 -5.285 0.063 1.00 0.00 C ATOM 130 NZ LYS A 10 -18.801 -6.498 -0.075 1.00 0.00 N ATOM 0 H LYS A 10 -16.423 -1.217 -0.467 1.00 0.00 H new ATOM 0 HA LYS A 10 -17.091 -1.256 2.269 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.580 -3.089 0.146 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -15.434 -3.507 1.404 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -17.050 -4.564 2.566 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -17.958 -3.070 2.697 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -19.321 -4.906 1.719 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -19.163 -3.557 0.611 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -17.896 -4.774 -0.897 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.963 -5.553 0.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -18.374 -7.130 -0.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -18.854 -6.988 0.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -19.759 -6.233 -0.382 1.00 0.00 H new ATOM 144 N LEU A 11 -13.888 -1.148 1.617 1.00 0.00 N ATOM 145 CA LEU A 11 -12.560 -1.055 2.221 1.00 0.00 C ATOM 146 C LEU A 11 -11.966 0.332 2.132 1.00 0.00 C ATOM 147 O LEU A 11 -10.727 0.491 2.170 1.00 0.00 O ATOM 148 CB LEU A 11 -11.603 -2.094 1.569 1.00 0.00 C ATOM 149 CG LEU A 11 -12.220 -3.407 1.017 1.00 0.00 C ATOM 150 CD1 LEU A 11 -11.120 -4.300 0.428 1.00 0.00 C ATOM 151 CD2 LEU A 11 -13.006 -4.188 2.083 1.00 0.00 C ATOM 0 H LEU A 11 -13.888 -1.128 0.597 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.679 -1.277 3.282 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -11.082 -1.600 0.749 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -10.850 -2.364 2.309 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.927 -3.121 0.238 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.564 -5.218 0.044 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.618 -3.772 -0.383 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.395 -4.545 1.205 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -13.415 -5.096 1.641 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.341 -4.452 2.905 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.821 -3.570 2.460 1.00 0.00 H new ATOM 163 N LYS A 12 -12.797 1.345 1.986 1.00 0.00 N ATOM 164 CA LYS A 12 -12.316 2.730 2.112 1.00 0.00 C ATOM 165 C LYS A 12 -11.837 2.952 3.528 1.00 0.00 C ATOM 166 O LYS A 12 -12.341 2.291 4.468 1.00 0.00 O ATOM 167 CB LYS A 12 -13.433 3.733 1.722 1.00 0.00 C ATOM 168 CG LYS A 12 -13.202 4.392 0.336 1.00 0.00 C ATOM 169 CD LYS A 12 -13.520 5.890 0.282 1.00 0.00 C ATOM 170 CE LYS A 12 -15.028 6.090 0.482 1.00 0.00 C ATOM 171 NZ LYS A 12 -15.634 6.556 -0.778 1.00 0.00 N ATOM 0 H LYS A 12 -13.792 1.252 1.784 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.484 2.898 1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.392 3.215 1.716 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.496 4.512 2.482 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.162 4.244 0.047 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.815 3.877 -0.404 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.964 6.421 1.055 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.209 6.306 -0.676 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.491 5.155 0.796 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.207 6.817 1.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -16.656 6.692 -0.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.199 7.458 -1.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.475 5.848 -1.523 1.00 0.00 H new ATOM 185 N GLU A 13 -10.934 3.879 3.768 1.00 0.00 N ATOM 186 CA GLU A 13 -10.213 3.998 5.033 1.00 0.00 C ATOM 187 C GLU A 13 -9.147 2.928 5.131 1.00 0.00 C ATOM 188 O GLU A 13 -7.942 3.206 5.008 1.00 0.00 O ATOM 189 CB GLU A 13 -11.209 3.923 6.227 1.00 0.00 C ATOM 190 CG GLU A 13 -12.294 5.046 6.321 1.00 0.00 C ATOM 191 CD GLU A 13 -12.642 5.607 7.702 1.00 0.00 C ATOM 192 OE1 GLU A 13 -11.857 5.599 8.641 1.00 0.00 O ATOM 193 OE2 GLU A 13 -13.902 6.116 7.786 1.00 0.00 O ATOM 0 H GLU A 13 -10.671 4.587 3.082 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.716 4.967 5.073 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -11.720 2.961 6.181 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.631 3.933 7.151 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.966 5.878 5.698 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -13.212 4.659 5.879 1.00 0.00 H new ATOM 200 N PHE A 14 -9.546 1.687 5.327 1.00 0.00 N ATOM 201 CA PHE A 14 -8.645 0.534 5.312 1.00 0.00 C ATOM 202 C PHE A 14 -7.655 0.488 4.166 1.00 0.00 C ATOM 203 O PHE A 14 -6.661 -0.280 4.257 1.00 0.00 O ATOM 204 CB PHE A 14 -9.483 -0.788 5.280 1.00 0.00 C ATOM 205 CG PHE A 14 -8.683 -2.092 5.132 1.00 0.00 C ATOM 206 CD1 PHE A 14 -8.268 -2.539 3.875 1.00 0.00 C ATOM 207 CD2 PHE A 14 -8.421 -2.875 6.263 1.00 0.00 C ATOM 208 CE1 PHE A 14 -7.551 -3.728 3.758 1.00 0.00 C ATOM 209 CE2 PHE A 14 -7.702 -4.059 6.145 1.00 0.00 C ATOM 210 CZ PHE A 14 -7.269 -4.487 4.893 1.00 0.00 C ATOM 0 H PHE A 14 -10.519 1.439 5.505 1.00 0.00 H new ATOM 0 HA PHE A 14 -8.054 0.637 6.222 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -10.067 -0.846 6.198 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -10.192 -0.725 4.455 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.503 -1.962 2.993 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -8.779 -2.558 7.231 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -7.214 -4.062 2.788 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.480 -4.646 7.024 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.714 -5.409 4.801 1.00 0.00 H new ATOM 220 N GLY A 15 -7.813 1.253 3.108 1.00 0.00 N ATOM 221 CA GLY A 15 -6.840 1.295 2.015 1.00 0.00 C ATOM 222 C GLY A 15 -5.871 2.438 2.205 1.00 0.00 C ATOM 223 O GLY A 15 -4.681 2.358 1.874 1.00 0.00 O ATOM 0 H GLY A 15 -8.616 1.867 2.972 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.294 0.353 1.971 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.360 1.407 1.063 1.00 0.00 H new ATOM 227 N ASN A 16 -6.377 3.545 2.718 1.00 0.00 N ATOM 228 CA ASN A 16 -5.547 4.680 3.115 1.00 0.00 C ATOM 229 C ASN A 16 -4.420 4.249 4.022 1.00 0.00 C ATOM 230 O ASN A 16 -3.314 4.805 4.002 1.00 0.00 O ATOM 231 CB ASN A 16 -6.448 5.744 3.819 1.00 0.00 C ATOM 232 CG ASN A 16 -5.869 6.534 4.999 1.00 0.00 C ATOM 233 OD1 ASN A 16 -5.321 5.996 5.950 1.00 0.00 O ATOM 234 ND2 ASN A 16 -5.998 7.835 5.002 1.00 0.00 N ATOM 0 H ASN A 16 -7.375 3.688 2.873 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.092 5.115 2.225 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.763 6.463 3.063 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.346 5.236 4.170 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.645 8.381 5.788 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.452 8.304 4.218 1.00 0.00 H new ATOM 241 N THR A 17 -4.692 3.269 4.865 1.00 0.00 N ATOM 242 CA THR A 17 -3.708 2.773 5.823 1.00 0.00 C ATOM 243 C THR A 17 -2.516 2.165 5.121 1.00 0.00 C ATOM 244 O THR A 17 -1.371 2.254 5.583 1.00 0.00 O ATOM 245 CB THR A 17 -4.363 1.733 6.795 1.00 0.00 C ATOM 246 OG1 THR A 17 -5.488 2.304 7.450 1.00 0.00 O ATOM 247 CG2 THR A 17 -3.470 1.212 7.942 1.00 0.00 C ATOM 0 H THR A 17 -5.594 2.794 4.909 1.00 0.00 H new ATOM 0 HA THR A 17 -3.354 3.622 6.408 1.00 0.00 H new ATOM 0 HB THR A 17 -4.597 0.902 6.129 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.887 1.642 8.052 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.032 0.500 8.546 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.592 0.720 7.524 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.155 2.048 8.566 1.00 0.00 H new ATOM 255 N LEU A 18 -2.768 1.510 4.003 1.00 0.00 N ATOM 256 CA LEU A 18 -1.706 0.929 3.185 1.00 0.00 C ATOM 257 C LEU A 18 -1.051 1.944 2.278 1.00 0.00 C ATOM 258 O LEU A 18 -0.017 1.664 1.644 1.00 0.00 O ATOM 259 CB LEU A 18 -2.264 -0.265 2.353 1.00 0.00 C ATOM 260 CG LEU A 18 -3.387 -1.129 2.987 1.00 0.00 C ATOM 261 CD1 LEU A 18 -4.072 -1.980 1.909 1.00 0.00 C ATOM 262 CD2 LEU A 18 -2.871 -2.041 4.113 1.00 0.00 C ATOM 0 H LEU A 18 -3.707 1.363 3.633 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.934 0.569 3.866 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.639 0.131 1.409 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.430 -0.924 2.113 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.104 -0.438 3.430 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.858 -2.582 2.365 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.508 -1.327 1.153 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.337 -2.636 1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.699 -2.622 4.519 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.114 -2.717 3.715 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.433 -1.431 4.903 1.00 0.00 H new ATOM 274 N GLU A 19 -1.633 3.122 2.154 1.00 0.00 N ATOM 275 CA GLU A 19 -1.004 4.228 1.433 1.00 0.00 C ATOM 276 C GLU A 19 -0.755 5.437 2.308 1.00 0.00 C ATOM 277 O GLU A 19 -0.764 6.586 1.832 1.00 0.00 O ATOM 278 CB GLU A 19 -1.924 4.600 0.234 1.00 0.00 C ATOM 279 CG GLU A 19 -1.242 4.814 -1.157 1.00 0.00 C ATOM 280 CD GLU A 19 -0.603 6.172 -1.455 1.00 0.00 C ATOM 281 OE1 GLU A 19 0.350 6.613 -0.826 1.00 0.00 O ATOM 282 OE2 GLU A 19 -1.193 6.842 -2.484 1.00 0.00 O ATOM 0 H GLU A 19 -2.548 3.345 2.545 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.022 3.905 1.088 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.671 3.813 0.126 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.459 5.514 0.491 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.470 4.053 -1.268 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.991 4.624 -1.926 1.00 0.00 H new ATOM 289 N ASP A 20 -0.554 5.223 3.594 1.00 0.00 N ATOM 290 CA ASP A 20 -0.122 6.294 4.494 1.00 0.00 C ATOM 291 C ASP A 20 0.849 5.763 5.522 1.00 0.00 C ATOM 292 O ASP A 20 1.924 6.339 5.759 1.00 0.00 O ATOM 293 CB ASP A 20 -1.338 7.000 5.146 1.00 0.00 C ATOM 294 CG ASP A 20 -1.276 8.534 5.232 1.00 0.00 C ATOM 295 OD1 ASP A 20 -0.383 9.193 4.721 1.00 0.00 O ATOM 296 OD2 ASP A 20 -2.332 9.069 5.915 1.00 0.00 O ATOM 0 H ASP A 20 -0.681 4.318 4.047 1.00 0.00 H new ATOM 0 HA ASP A 20 0.403 7.049 3.909 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.232 6.726 4.586 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.460 6.606 6.155 1.00 0.00 H new ATOM 301 N LYS A 21 0.488 4.675 6.176 1.00 0.00 N ATOM 302 CA LYS A 21 1.422 3.959 7.048 1.00 0.00 C ATOM 303 C LYS A 21 2.450 3.225 6.219 1.00 0.00 C ATOM 304 O LYS A 21 3.558 2.912 6.674 1.00 0.00 O ATOM 305 CB LYS A 21 0.663 2.976 7.980 1.00 0.00 C ATOM 306 CG LYS A 21 0.922 1.484 7.653 1.00 0.00 C ATOM 307 CD LYS A 21 -0.331 0.607 7.590 1.00 0.00 C ATOM 308 CE LYS A 21 0.077 -0.836 7.266 1.00 0.00 C ATOM 309 NZ LYS A 21 -0.864 -1.404 6.285 1.00 0.00 N ATOM 0 H LYS A 21 -0.443 4.262 6.125 1.00 0.00 H new ATOM 0 HA LYS A 21 1.937 4.686 7.676 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.955 3.169 9.012 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.406 3.174 7.909 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.439 1.422 6.695 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.596 1.075 8.406 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.862 0.642 8.541 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.015 0.984 6.829 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.091 -0.858 6.868 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.079 -1.438 8.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.751 -2.437 6.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.838 -1.170 6.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.667 -1.006 5.345 1.00 0.00 H new ATOM 323 N ALA A 22 2.088 2.924 4.984 1.00 0.00 N ATOM 324 CA ALA A 22 3.041 2.403 4.008 1.00 0.00 C ATOM 325 C ALA A 22 3.657 3.522 3.199 1.00 0.00 C ATOM 326 O ALA A 22 4.016 3.351 2.023 1.00 0.00 O ATOM 327 CB ALA A 22 2.300 1.376 3.132 1.00 0.00 C ATOM 0 H ALA A 22 1.138 3.031 4.628 1.00 0.00 H new ATOM 0 HA ALA A 22 3.875 1.910 4.508 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.987 0.967 2.391 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.921 0.569 3.759 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.467 1.864 2.625 1.00 0.00 H new ATOM 333 N ARG A 23 3.766 4.698 3.786 1.00 0.00 N ATOM 334 CA ARG A 23 4.452 5.838 3.179 1.00 0.00 C ATOM 335 C ARG A 23 5.665 6.261 3.973 1.00 0.00 C ATOM 336 O ARG A 23 6.510 7.033 3.488 1.00 0.00 O ATOM 337 CB ARG A 23 3.439 7.011 3.046 1.00 0.00 C ATOM 338 CG ARG A 23 3.650 7.909 1.799 1.00 0.00 C ATOM 339 CD ARG A 23 2.596 7.652 0.712 1.00 0.00 C ATOM 340 NE ARG A 23 2.944 8.481 -0.471 1.00 0.00 N ATOM 341 CZ ARG A 23 2.415 9.665 -0.758 1.00 0.00 C ATOM 342 NH1 ARG A 23 1.518 10.267 -0.035 1.00 0.00 N ATOM 343 NH2 ARG A 23 2.825 10.257 -1.827 1.00 0.00 N ATOM 0 H ARG A 23 3.379 4.898 4.708 1.00 0.00 H new ATOM 0 HA ARG A 23 4.817 5.545 2.195 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.430 6.600 3.015 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.503 7.632 3.940 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.613 8.957 2.098 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.644 7.730 1.388 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.575 6.596 0.444 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.602 7.908 1.077 1.00 0.00 H new ATOM 0 HE ARG A 23 3.645 8.112 -1.114 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.173 9.829 0.819 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.159 11.178 -0.322 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.530 9.815 -2.416 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.444 11.168 -2.084 1.00 0.00 H new ATOM 357 N GLU A 24 5.765 5.817 5.211 1.00 0.00 N ATOM 358 CA GLU A 24 6.984 6.003 6.000 1.00 0.00 C ATOM 359 C GLU A 24 7.850 4.766 5.915 1.00 0.00 C ATOM 360 O GLU A 24 9.085 4.828 5.951 1.00 0.00 O ATOM 361 CB GLU A 24 6.600 6.342 7.467 1.00 0.00 C ATOM 362 CG GLU A 24 5.479 7.415 7.674 1.00 0.00 C ATOM 363 CD GLU A 24 4.637 7.359 8.950 1.00 0.00 C ATOM 364 OE1 GLU A 24 5.111 7.113 10.051 1.00 0.00 O ATOM 365 OE2 GLU A 24 3.314 7.610 8.746 1.00 0.00 O ATOM 0 H GLU A 24 5.019 5.323 5.700 1.00 0.00 H new ATOM 0 HA GLU A 24 7.564 6.835 5.601 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.283 5.421 7.957 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.497 6.685 7.982 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.949 8.397 7.631 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.798 7.350 6.825 1.00 0.00 H new ATOM 372 N LEU A 25 7.205 3.617 5.828 1.00 0.00 N ATOM 373 CA LEU A 25 7.907 2.370 5.507 1.00 0.00 C ATOM 374 C LEU A 25 8.460 2.501 4.100 1.00 0.00 C ATOM 375 O LEU A 25 9.526 1.993 3.739 1.00 0.00 O ATOM 376 CB LEU A 25 7.009 1.112 5.642 1.00 0.00 C ATOM 377 CG LEU A 25 7.026 0.087 4.473 1.00 0.00 C ATOM 378 CD1 LEU A 25 6.659 -1.310 4.991 1.00 0.00 C ATOM 379 CD2 LEU A 25 6.081 0.480 3.326 1.00 0.00 C ATOM 0 H LEU A 25 6.201 3.513 5.973 1.00 0.00 H new ATOM 0 HA LEU A 25 8.711 2.224 6.228 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.299 0.588 6.553 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.981 1.446 5.781 1.00 0.00 H new ATOM 0 HG LEU A 25 8.039 0.082 4.071 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.674 -2.020 4.164 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.380 -1.619 5.748 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.662 -1.285 5.430 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.134 -0.271 2.538 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.059 0.541 3.701 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.379 1.449 2.925 1.00 0.00 H new ATOM 391 N ILE A 26 7.726 3.234 3.292 1.00 0.00 N ATOM 392 CA ILE A 26 8.212 3.767 2.018 1.00 0.00 C ATOM 393 C ILE A 26 8.960 5.049 2.355 1.00 0.00 C ATOM 394 O ILE A 26 8.782 5.687 3.417 1.00 0.00 O ATOM 395 CB ILE A 26 7.035 3.970 0.981 1.00 0.00 C ATOM 396 CG1 ILE A 26 6.746 2.720 0.086 1.00 0.00 C ATOM 397 CG2 ILE A 26 7.229 5.201 0.042 1.00 0.00 C ATOM 398 CD1 ILE A 26 5.270 2.476 -0.288 1.00 0.00 C ATOM 0 H ILE A 26 6.759 3.486 3.496 1.00 0.00 H new ATOM 0 HA ILE A 26 8.884 3.070 1.517 1.00 0.00 H new ATOM 0 HB ILE A 26 6.177 4.144 1.631 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.321 2.818 -0.835 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.119 1.836 0.602 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.382 5.275 -0.641 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.292 6.109 0.641 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.148 5.080 -0.532 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.195 1.583 -0.909 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.683 2.337 0.620 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.888 3.335 -0.840 1.00 0.00 H new ATOM 410 N SER A 27 9.780 5.500 1.432 1.00 0.00 N ATOM 411 CA SER A 27 10.788 6.521 1.692 1.00 0.00 C ATOM 412 C SER A 27 12.007 5.895 2.339 1.00 0.00 C ATOM 413 O SER A 27 13.155 6.201 1.964 1.00 0.00 O ATOM 414 CB SER A 27 10.245 7.713 2.525 1.00 0.00 C ATOM 415 OG SER A 27 11.182 8.162 3.515 1.00 0.00 O ATOM 0 H SER A 27 9.771 5.169 0.467 1.00 0.00 H new ATOM 0 HA SER A 27 11.078 6.944 0.730 1.00 0.00 H new ATOM 0 HB2 SER A 27 10.003 8.539 1.857 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.317 7.417 3.015 1.00 0.00 H new ATOM 0 HG SER A 27 10.797 8.914 4.013 1.00 0.00 H new ATOM 421 N ARG A 28 11.814 5.040 3.324 1.00 0.00 N ATOM 422 CA ARG A 28 12.904 4.235 3.877 1.00 0.00 C ATOM 423 C ARG A 28 13.181 3.027 3.012 1.00 0.00 C ATOM 424 O ARG A 28 14.321 2.562 2.884 1.00 0.00 O ATOM 425 CB ARG A 28 12.528 3.818 5.326 1.00 0.00 C ATOM 426 CG ARG A 28 13.228 2.533 5.841 1.00 0.00 C ATOM 427 CD ARG A 28 12.229 1.464 6.304 1.00 0.00 C ATOM 428 NE ARG A 28 12.991 0.269 6.746 1.00 0.00 N ATOM 429 CZ ARG A 28 13.831 0.227 7.772 1.00 0.00 C ATOM 430 NH1 ARG A 28 14.106 1.241 8.537 1.00 0.00 N ATOM 431 NH2 ARG A 28 14.405 -0.896 8.023 1.00 0.00 N ATOM 0 H ARG A 28 10.909 4.879 3.765 1.00 0.00 H new ATOM 0 HA ARG A 28 13.820 4.825 3.897 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.770 4.640 5.999 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.449 3.671 5.377 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.854 2.122 5.049 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.889 2.790 6.668 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.616 1.846 7.120 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.551 1.202 5.492 1.00 0.00 H new ATOM 0 HE ARG A 28 12.857 -0.592 6.216 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.664 2.144 8.365 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.764 1.134 9.309 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.207 -1.711 7.442 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.058 -0.972 8.803 1.00 0.00 H new ATOM 445 N ILE A 29 12.140 2.506 2.388 1.00 0.00 N ATOM 446 CA ILE A 29 12.266 1.386 1.458 1.00 0.00 C ATOM 447 C ILE A 29 13.238 1.725 0.349 1.00 0.00 C ATOM 448 O ILE A 29 14.062 0.903 -0.068 1.00 0.00 O ATOM 449 CB ILE A 29 10.865 0.931 0.876 1.00 0.00 C ATOM 450 CG1 ILE A 29 10.112 -0.145 1.722 1.00 0.00 C ATOM 451 CG2 ILE A 29 10.969 0.402 -0.590 1.00 0.00 C ATOM 452 CD1 ILE A 29 10.963 -0.934 2.739 1.00 0.00 C ATOM 0 H ILE A 29 11.184 2.842 2.507 1.00 0.00 H new ATOM 0 HA ILE A 29 12.662 0.538 2.017 1.00 0.00 H new ATOM 0 HB ILE A 29 10.282 1.851 0.913 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.304 0.348 2.262 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.650 -0.857 1.038 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.981 0.104 -0.940 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.360 1.190 -1.234 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.639 -0.457 -0.620 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.331 -1.650 3.265 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.756 -1.467 2.214 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.404 -0.243 3.458 1.00 0.00 H new ATOM 464 N LYS A 30 13.127 2.937 -0.166 1.00 0.00 N ATOM 465 CA LYS A 30 13.916 3.381 -1.312 1.00 0.00 C ATOM 466 C LYS A 30 15.382 3.071 -1.117 1.00 0.00 C ATOM 467 O LYS A 30 16.125 2.782 -2.064 1.00 0.00 O ATOM 468 CB LYS A 30 13.701 4.906 -1.530 1.00 0.00 C ATOM 469 CG LYS A 30 12.630 5.233 -2.599 1.00 0.00 C ATOM 470 CD LYS A 30 11.353 4.392 -2.512 1.00 0.00 C ATOM 471 CE LYS A 30 10.757 4.231 -3.917 1.00 0.00 C ATOM 472 NZ LYS A 30 10.071 5.477 -4.304 1.00 0.00 N ATOM 0 H LYS A 30 12.488 3.645 0.196 1.00 0.00 H new ATOM 0 HA LYS A 30 13.582 2.841 -2.198 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.410 5.362 -0.584 1.00 0.00 H new ATOM 0 HB3 LYS A 30 14.647 5.360 -1.825 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.361 6.286 -2.512 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.070 5.097 -3.587 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.576 3.414 -2.084 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.632 4.872 -1.851 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.545 3.999 -4.634 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.056 3.397 -3.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.667 5.369 -5.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.310 5.679 -3.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.752 6.263 -4.304 1.00 0.00 H new ATOM 486 N GLN A 31 15.828 3.153 0.122 1.00 0.00 N ATOM 487 CA GLN A 31 17.223 2.897 0.473 1.00 0.00 C ATOM 488 C GLN A 31 17.449 1.454 0.859 1.00 0.00 C ATOM 489 O GLN A 31 18.143 1.153 1.845 1.00 0.00 O ATOM 490 CB GLN A 31 17.612 3.842 1.634 1.00 0.00 C ATOM 491 CG GLN A 31 19.040 4.477 1.557 1.00 0.00 C ATOM 492 CD GLN A 31 19.738 4.906 2.854 1.00 0.00 C ATOM 493 OE1 GLN A 31 20.472 4.140 3.458 1.00 0.00 O ATOM 494 NE2 GLN A 31 19.542 6.107 3.335 1.00 0.00 N ATOM 0 H GLN A 31 15.238 3.398 0.917 1.00 0.00 H new ATOM 0 HA GLN A 31 17.852 3.089 -0.397 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.880 4.648 1.680 1.00 0.00 H new ATOM 0 HB3 GLN A 31 17.533 3.287 2.569 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.691 3.761 1.055 1.00 0.00 H new ATOM 0 HG3 GLN A 31 18.975 5.354 0.913 1.00 0.00 H new ATOM 0 HE21 GLN A 31 18.932 6.760 2.843 1.00 0.00 H new ATOM 0 HE22 GLN A 31 19.999 6.390 4.202 1.00 0.00 H new ATOM 503 N SER A 32 16.899 0.536 0.085 1.00 0.00 N ATOM 504 CA SER A 32 17.112 -0.892 0.318 1.00 0.00 C ATOM 505 C SER A 32 16.340 -1.741 -0.665 1.00 0.00 C ATOM 506 O SER A 32 15.600 -2.665 -0.286 1.00 0.00 O ATOM 507 CB SER A 32 16.763 -1.263 1.783 1.00 0.00 C ATOM 508 OG SER A 32 15.727 -0.442 2.332 1.00 0.00 O ATOM 0 H SER A 32 16.300 0.748 -0.713 1.00 0.00 H new ATOM 0 HA SER A 32 18.169 -1.102 0.157 1.00 0.00 H new ATOM 0 HB2 SER A 32 16.453 -2.307 1.824 1.00 0.00 H new ATOM 0 HB3 SER A 32 17.658 -1.171 2.399 1.00 0.00 H new ATOM 0 HG SER A 32 15.545 -0.718 3.255 1.00 0.00 H new ATOM 514 N GLU A 33 16.508 -1.473 -1.946 1.00 0.00 N ATOM 515 CA GLU A 33 15.803 -2.213 -2.993 1.00 0.00 C ATOM 516 C GLU A 33 16.734 -2.716 -4.072 1.00 0.00 C ATOM 517 O GLU A 33 16.317 -2.966 -5.217 1.00 0.00 O ATOM 518 CB GLU A 33 14.717 -1.273 -3.591 1.00 0.00 C ATOM 519 CG GLU A 33 13.223 -1.654 -3.324 1.00 0.00 C ATOM 520 CD GLU A 33 12.292 -1.847 -4.523 1.00 0.00 C ATOM 521 OE1 GLU A 33 12.203 -1.037 -5.436 1.00 0.00 O ATOM 522 OE2 GLU A 33 11.573 -3.004 -4.479 1.00 0.00 O ATOM 0 H GLU A 33 17.130 -0.744 -2.295 1.00 0.00 H new ATOM 0 HA GLU A 33 15.346 -3.101 -2.556 1.00 0.00 H new ATOM 0 HB2 GLU A 33 14.886 -0.269 -3.201 1.00 0.00 H new ATOM 0 HB3 GLU A 33 14.867 -1.225 -4.670 1.00 0.00 H new ATOM 0 HG2 GLU A 33 13.215 -2.578 -2.746 1.00 0.00 H new ATOM 0 HG3 GLU A 33 12.791 -0.879 -2.691 1.00 0.00 H new ATOM 529 N LEU A 34 18.002 -2.878 -3.747 1.00 0.00 N ATOM 530 CA LEU A 34 19.019 -3.214 -4.745 1.00 0.00 C ATOM 531 C LEU A 34 18.745 -4.549 -5.409 1.00 0.00 C ATOM 532 O LEU A 34 18.890 -4.735 -6.624 1.00 0.00 O ATOM 533 CB LEU A 34 20.430 -3.236 -4.074 1.00 0.00 C ATOM 534 CG LEU A 34 20.596 -4.257 -2.902 1.00 0.00 C ATOM 535 CD1 LEU A 34 22.082 -4.539 -2.652 1.00 0.00 C ATOM 536 CD2 LEU A 34 19.940 -3.799 -1.584 1.00 0.00 C ATOM 0 H LEU A 34 18.361 -2.783 -2.797 1.00 0.00 H new ATOM 0 HA LEU A 34 18.987 -2.448 -5.520 1.00 0.00 H new ATOM 0 HB2 LEU A 34 21.174 -3.461 -4.838 1.00 0.00 H new ATOM 0 HB3 LEU A 34 20.651 -2.237 -3.698 1.00 0.00 H new ATOM 0 HG LEU A 34 20.079 -5.163 -3.219 1.00 0.00 H new ATOM 0 HD11 LEU A 34 22.184 -5.251 -1.833 1.00 0.00 H new ATOM 0 HD12 LEU A 34 22.530 -4.956 -3.554 1.00 0.00 H new ATOM 0 HD13 LEU A 34 22.590 -3.611 -2.390 1.00 0.00 H new ATOM 0 HD21 LEU A 34 20.096 -4.558 -0.817 1.00 0.00 H new ATOM 0 HD22 LEU A 34 20.389 -2.859 -1.262 1.00 0.00 H new ATOM 0 HD23 LEU A 34 18.871 -3.656 -1.740 1.00 0.00 H new ATOM 548 N SER A 35 18.311 -5.499 -4.608 1.00 0.00 N ATOM 549 CA SER A 35 17.833 -6.799 -5.078 1.00 0.00 C ATOM 550 C SER A 35 16.896 -7.389 -4.032 1.00 0.00 C ATOM 551 O SER A 35 16.723 -8.601 -3.875 1.00 0.00 O ATOM 552 CB SER A 35 18.998 -7.756 -5.423 1.00 0.00 C ATOM 553 OG SER A 35 20.060 -7.714 -4.463 1.00 0.00 O ATOM 0 H SER A 35 18.277 -5.396 -3.594 1.00 0.00 H new ATOM 0 HA SER A 35 17.282 -6.660 -6.008 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.616 -8.775 -5.490 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.393 -7.499 -6.406 1.00 0.00 H new ATOM 0 HG SER A 35 20.767 -8.338 -4.730 1.00 0.00 H new ATOM 559 N ALA A 36 16.301 -6.479 -3.269 1.00 0.00 N ATOM 560 CA ALA A 36 15.580 -6.824 -2.050 1.00 0.00 C ATOM 561 C ALA A 36 14.587 -7.936 -2.289 1.00 0.00 C ATOM 562 O ALA A 36 14.682 -9.036 -1.729 1.00 0.00 O ATOM 563 CB ALA A 36 14.911 -5.542 -1.520 1.00 0.00 C ATOM 0 H ALA A 36 16.305 -5.481 -3.479 1.00 0.00 H new ATOM 0 HA ALA A 36 16.270 -7.208 -1.299 1.00 0.00 H new ATOM 0 HB1 ALA A 36 14.362 -5.769 -0.606 1.00 0.00 H new ATOM 0 HB2 ALA A 36 15.675 -4.794 -1.308 1.00 0.00 H new ATOM 0 HB3 ALA A 36 14.222 -5.155 -2.270 1.00 0.00 H new ATOM 569 N LYS A 37 13.609 -7.664 -3.133 1.00 0.00 N ATOM 570 CA LYS A 37 12.668 -8.681 -3.593 1.00 0.00 C ATOM 571 C LYS A 37 13.044 -9.188 -4.966 1.00 0.00 C ATOM 572 O LYS A 37 12.836 -10.362 -5.306 1.00 0.00 O ATOM 573 CB LYS A 37 11.228 -8.096 -3.593 1.00 0.00 C ATOM 574 CG LYS A 37 10.124 -9.169 -3.427 1.00 0.00 C ATOM 575 CD LYS A 37 10.280 -10.077 -2.204 1.00 0.00 C ATOM 576 CE LYS A 37 8.980 -10.055 -1.389 1.00 0.00 C ATOM 577 NZ LYS A 37 9.196 -10.737 -0.101 1.00 0.00 N ATOM 0 H LYS A 37 13.441 -6.736 -3.521 1.00 0.00 H new ATOM 0 HA LYS A 37 12.706 -9.530 -2.910 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.140 -7.368 -2.786 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.063 -7.558 -4.527 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.158 -8.668 -3.367 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.106 -9.791 -4.322 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.508 -11.095 -2.519 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.114 -9.739 -1.589 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.662 -9.026 -1.219 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.182 -10.548 -1.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.315 -10.722 0.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.480 -11.722 -0.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.945 -10.248 0.429 1.00 0.00 H new ATOM 591 N MET A 38 13.603 -8.315 -5.782 1.00 0.00 N ATOM 592 CA MET A 38 13.872 -8.622 -7.186 1.00 0.00 C ATOM 593 C MET A 38 15.185 -9.352 -7.332 1.00 0.00 C ATOM 594 O MET A 38 15.365 -10.243 -8.219 1.00 0.00 O ATOM 595 CB MET A 38 13.852 -7.304 -8.012 1.00 0.00 C ATOM 596 CG MET A 38 14.841 -7.219 -9.194 1.00 0.00 C ATOM 597 SD MET A 38 13.990 -6.609 -10.659 1.00 0.00 S ATOM 598 CE MET A 38 15.067 -7.321 -11.909 1.00 0.00 C ATOM 599 OXT MET A 38 16.099 -9.023 -6.514 1.00 0.00 O ATOM 0 H MET A 38 13.885 -7.376 -5.499 1.00 0.00 H new ATOM 0 HA MET A 38 13.095 -9.284 -7.570 1.00 0.00 H new ATOM 0 HB2 MET A 38 12.844 -7.159 -8.399 1.00 0.00 H new ATOM 0 HB3 MET A 38 14.056 -6.474 -7.336 1.00 0.00 H new ATOM 0 HG2 MET A 38 15.669 -6.556 -8.941 1.00 0.00 H new ATOM 0 HG3 MET A 38 15.269 -8.201 -9.393 1.00 0.00 H new ATOM 0 HE1 MET A 38 14.702 -7.052 -12.900 1.00 0.00 H new ATOM 0 HE2 MET A 38 16.079 -6.937 -11.779 1.00 0.00 H new ATOM 0 HE3 MET A 38 15.075 -8.406 -11.807 1.00 0.00 H new TER 609 MET A 38