USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= -1.17 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 X(o=0,f=-0.073) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -143:sc= -0.31 (180deg=-1.31!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 32 SER OG : rot 180:sc= 0 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 -12.639 -5.942 -14.137 1.00 0.00 N ATOM 2 CA THR A 1 -13.028 -6.653 -12.923 1.00 0.00 C ATOM 3 C THR A 1 -14.531 -6.681 -12.770 1.00 0.00 C ATOM 4 O THR A 1 -15.262 -6.012 -13.473 1.00 0.00 O ATOM 5 CB THR A 1 -12.356 -6.004 -11.666 1.00 0.00 C ATOM 6 OG1 THR A 1 -11.728 -6.999 -10.867 1.00 0.00 O ATOM 7 CG2 THR A 1 -13.297 -5.262 -10.692 1.00 0.00 C ATOM 0 H1 THR A 1 -11.602 -5.937 -14.219 1.00 0.00 H new ATOM 0 H2 THR A 1 -13.049 -6.419 -14.965 1.00 0.00 H new ATOM 0 H3 THR A 1 -12.988 -4.963 -14.093 1.00 0.00 H new ATOM 0 HA THR A 1 -12.679 -7.682 -13.007 1.00 0.00 H new ATOM 0 HB THR A 1 -11.674 -5.280 -12.112 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.311 -6.577 -10.087 1.00 0.00 H new ATOM 0 HG21 THR A 1 -12.717 -4.857 -9.863 1.00 0.00 H new ATOM 0 HG22 THR A 1 -13.796 -4.448 -11.218 1.00 0.00 H new ATOM 0 HG23 THR A 1 -14.043 -5.957 -10.307 1.00 0.00 H new ATOM 17 N PRO A 2 -15.000 -7.481 -11.830 1.00 0.00 N ATOM 18 CA PRO A 2 -16.462 -7.627 -11.408 1.00 0.00 C ATOM 19 C PRO A 2 -17.146 -6.331 -11.033 1.00 0.00 C ATOM 20 O PRO A 2 -16.659 -5.228 -11.314 1.00 0.00 O ATOM 21 CB PRO A 2 -16.472 -8.541 -10.188 1.00 0.00 C ATOM 22 CG PRO A 2 -15.227 -9.409 -10.437 1.00 0.00 C ATOM 23 CD PRO A 2 -14.206 -8.410 -10.990 1.00 0.00 C ATOM 0 HA PRO A 2 -17.013 -8.018 -12.263 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -16.400 -7.980 -9.256 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -17.382 -9.138 -10.131 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -14.874 -9.879 -9.519 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -15.431 -10.211 -11.147 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -13.697 -7.879 -10.186 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -13.437 -8.914 -11.576 1.00 0.00 H new ATOM 31 N ASP A 3 -18.279 -6.446 -10.364 1.00 0.00 N ATOM 32 CA ASP A 3 -18.992 -5.282 -9.846 1.00 0.00 C ATOM 33 C ASP A 3 -18.124 -4.496 -8.891 1.00 0.00 C ATOM 34 O ASP A 3 -18.042 -4.788 -7.691 1.00 0.00 O ATOM 35 CB ASP A 3 -20.327 -5.718 -9.187 1.00 0.00 C ATOM 36 CG ASP A 3 -21.286 -4.595 -8.765 1.00 0.00 C ATOM 37 OD1 ASP A 3 -22.099 -4.182 -9.784 1.00 0.00 O ATOM 38 OD2 ASP A 3 -21.318 -4.135 -7.633 1.00 0.00 O ATOM 0 H ASP A 3 -18.731 -7.338 -10.163 1.00 0.00 H new ATOM 0 HA ASP A 3 -19.232 -4.620 -10.678 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -20.853 -6.371 -9.883 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -20.093 -6.315 -8.305 1.00 0.00 H new ATOM 43 N VAL A 4 -17.452 -3.487 -9.413 1.00 0.00 N ATOM 44 CA VAL A 4 -16.523 -2.681 -8.625 1.00 0.00 C ATOM 45 C VAL A 4 -17.053 -1.282 -8.415 1.00 0.00 C ATOM 46 O VAL A 4 -16.291 -0.313 -8.273 1.00 0.00 O ATOM 47 CB VAL A 4 -15.113 -2.644 -9.338 1.00 0.00 C ATOM 48 CG1 VAL A 4 -14.908 -1.532 -10.404 1.00 0.00 C ATOM 49 CG2 VAL A 4 -13.920 -2.500 -8.363 1.00 0.00 C ATOM 0 H VAL A 4 -17.530 -3.200 -10.389 1.00 0.00 H new ATOM 0 HA VAL A 4 -16.414 -3.140 -7.642 1.00 0.00 H new ATOM 0 HB VAL A 4 -15.126 -3.618 -9.828 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -13.904 -1.609 -10.822 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -15.643 -1.652 -11.200 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -15.033 -0.554 -9.939 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -12.988 -2.482 -8.928 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -14.020 -1.572 -7.800 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -13.910 -3.344 -7.673 1.00 0.00 H new ATOM 59 N SER A 5 -18.364 -1.148 -8.365 1.00 0.00 N ATOM 60 CA SER A 5 -19.005 0.151 -8.175 1.00 0.00 C ATOM 61 C SER A 5 -19.558 0.279 -6.775 1.00 0.00 C ATOM 62 O SER A 5 -19.320 1.267 -6.067 1.00 0.00 O ATOM 63 CB SER A 5 -20.099 0.392 -9.244 1.00 0.00 C ATOM 64 OG SER A 5 -19.643 0.133 -10.576 1.00 0.00 O ATOM 0 H SER A 5 -19.016 -1.927 -8.454 1.00 0.00 H new ATOM 0 HA SER A 5 -18.248 0.925 -8.302 1.00 0.00 H new ATOM 0 HB2 SER A 5 -20.957 -0.245 -9.029 1.00 0.00 H new ATOM 0 HB3 SER A 5 -20.444 1.424 -9.178 1.00 0.00 H new ATOM 0 HG SER A 5 -20.372 0.299 -11.209 1.00 0.00 H new ATOM 70 N SER A 6 -20.326 -0.711 -6.361 1.00 0.00 N ATOM 71 CA SER A 6 -20.798 -0.797 -4.981 1.00 0.00 C ATOM 72 C SER A 6 -20.077 -1.882 -4.216 1.00 0.00 C ATOM 73 O SER A 6 -20.641 -2.530 -3.321 1.00 0.00 O ATOM 74 CB SER A 6 -22.335 -1.001 -4.940 1.00 0.00 C ATOM 75 OG SER A 6 -22.773 -2.090 -5.759 1.00 0.00 O ATOM 0 H SER A 6 -20.641 -1.474 -6.960 1.00 0.00 H new ATOM 0 HA SER A 6 -20.570 0.148 -4.489 1.00 0.00 H new ATOM 0 HB2 SER A 6 -22.646 -1.179 -3.911 1.00 0.00 H new ATOM 0 HB3 SER A 6 -22.827 -0.085 -5.268 1.00 0.00 H new ATOM 0 HG SER A 6 -23.747 -2.176 -5.696 1.00 0.00 H new ATOM 81 N ALA A 7 -18.816 -2.097 -4.539 1.00 0.00 N ATOM 82 CA ALA A 7 -17.958 -3.003 -3.774 1.00 0.00 C ATOM 83 C ALA A 7 -16.796 -2.281 -3.126 1.00 0.00 C ATOM 84 O ALA A 7 -16.254 -2.710 -2.098 1.00 0.00 O ATOM 85 CB ALA A 7 -17.500 -4.118 -4.730 1.00 0.00 C ATOM 0 H ALA A 7 -18.353 -1.655 -5.333 1.00 0.00 H new ATOM 0 HA ALA A 7 -18.515 -3.434 -2.942 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -16.856 -4.815 -4.194 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.371 -4.650 -5.113 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -16.948 -3.680 -5.561 1.00 0.00 H new ATOM 91 N LEU A 8 -16.412 -1.159 -3.703 1.00 0.00 N ATOM 92 CA LEU A 8 -15.415 -0.276 -3.106 1.00 0.00 C ATOM 93 C LEU A 8 -15.964 0.406 -1.875 1.00 0.00 C ATOM 94 O LEU A 8 -15.233 0.740 -0.933 1.00 0.00 O ATOM 95 CB LEU A 8 -14.921 0.771 -4.146 1.00 0.00 C ATOM 96 CG LEU A 8 -13.480 1.328 -3.998 1.00 0.00 C ATOM 97 CD1 LEU A 8 -13.504 2.863 -4.011 1.00 0.00 C ATOM 98 CD2 LEU A 8 -12.778 0.832 -2.723 1.00 0.00 C ATOM 0 H LEU A 8 -16.778 -0.830 -4.596 1.00 0.00 H new ATOM 0 HA LEU A 8 -14.563 -0.883 -2.799 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -15.004 0.322 -5.136 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -15.609 1.616 -4.120 1.00 0.00 H new ATOM 0 HG LEU A 8 -12.909 0.955 -4.848 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -12.488 3.244 -3.907 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.927 3.212 -4.953 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -14.114 3.224 -3.183 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.774 1.254 -2.673 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -13.348 1.146 -1.848 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -12.714 -0.256 -2.743 1.00 0.00 H new ATOM 110 N ASP A 9 -17.261 0.649 -1.873 1.00 0.00 N ATOM 111 CA ASP A 9 -17.943 1.238 -0.724 1.00 0.00 C ATOM 112 C ASP A 9 -17.588 0.515 0.555 1.00 0.00 C ATOM 113 O ASP A 9 -17.268 1.130 1.583 1.00 0.00 O ATOM 114 CB ASP A 9 -19.477 1.262 -0.962 1.00 0.00 C ATOM 115 CG ASP A 9 -20.330 1.958 0.108 1.00 0.00 C ATOM 116 OD1 ASP A 9 -20.430 3.308 -0.090 1.00 0.00 O ATOM 117 OD2 ASP A 9 -20.841 1.363 1.045 1.00 0.00 O ATOM 0 H ASP A 9 -17.874 0.446 -2.662 1.00 0.00 H new ATOM 0 HA ASP A 9 -17.603 2.268 -0.612 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -19.665 1.750 -1.918 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -19.823 0.233 -1.056 1.00 0.00 H new ATOM 122 N LYS A 10 -17.664 -0.802 0.523 1.00 0.00 N ATOM 123 CA LYS A 10 -17.503 -1.617 1.724 1.00 0.00 C ATOM 124 C LYS A 10 -16.201 -1.303 2.423 1.00 0.00 C ATOM 125 O LYS A 10 -16.063 -1.451 3.645 1.00 0.00 O ATOM 126 CB LYS A 10 -17.581 -3.122 1.346 1.00 0.00 C ATOM 127 CG LYS A 10 -18.992 -3.732 1.542 1.00 0.00 C ATOM 128 CD LYS A 10 -19.004 -5.195 1.996 1.00 0.00 C ATOM 129 CE LYS A 10 -20.346 -5.502 2.675 1.00 0.00 C ATOM 130 NZ LYS A 10 -20.641 -6.940 2.549 1.00 0.00 N ATOM 0 H LYS A 10 -17.838 -1.339 -0.327 1.00 0.00 H new ATOM 0 HA LYS A 10 -18.310 -1.384 2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -17.282 -3.244 0.305 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -16.865 -3.679 1.951 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -19.532 -3.134 2.277 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -19.540 -3.654 0.603 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -18.856 -5.855 1.141 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -18.182 -5.380 2.688 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -20.307 -5.218 3.727 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -21.141 -4.915 2.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -21.550 -7.149 3.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -20.695 -7.196 1.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -19.887 -7.491 3.007 1.00 0.00 H new ATOM 144 N LEU A 11 -15.212 -0.886 1.655 1.00 0.00 N ATOM 145 CA LEU A 11 -13.955 -0.395 2.213 1.00 0.00 C ATOM 146 C LEU A 11 -14.018 1.097 2.447 1.00 0.00 C ATOM 147 O LEU A 11 -14.391 1.572 3.528 1.00 0.00 O ATOM 148 CB LEU A 11 -12.762 -0.765 1.286 1.00 0.00 C ATOM 149 CG LEU A 11 -12.272 -2.238 1.277 1.00 0.00 C ATOM 150 CD1 LEU A 11 -13.399 -3.173 1.738 1.00 0.00 C ATOM 151 CD2 LEU A 11 -11.760 -2.685 -0.102 1.00 0.00 C ATOM 0 H LEU A 11 -15.251 -0.876 0.636 1.00 0.00 H new ATOM 0 HA LEU A 11 -13.796 -0.879 3.177 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.038 -0.499 0.266 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.917 -0.134 1.562 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.432 -2.296 1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.044 -4.203 1.728 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.704 -2.904 2.749 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.251 -3.076 1.065 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.430 -3.723 -0.049 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.562 -2.596 -0.834 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.924 -2.054 -0.402 1.00 0.00 H new ATOM 163 N LYS A 12 -13.680 1.861 1.425 1.00 0.00 N ATOM 164 CA LYS A 12 -13.554 3.311 1.542 1.00 0.00 C ATOM 165 C LYS A 12 -12.493 3.676 2.558 1.00 0.00 C ATOM 166 O LYS A 12 -11.326 3.915 2.204 1.00 0.00 O ATOM 167 CB LYS A 12 -14.940 3.921 1.896 1.00 0.00 C ATOM 168 CG LYS A 12 -14.940 5.469 1.936 1.00 0.00 C ATOM 169 CD LYS A 12 -15.269 6.147 0.602 1.00 0.00 C ATOM 170 CE LYS A 12 -14.081 7.018 0.172 1.00 0.00 C ATOM 171 NZ LYS A 12 -13.492 6.468 -1.061 1.00 0.00 N ATOM 0 H LYS A 12 -13.485 1.500 0.491 1.00 0.00 H new ATOM 0 HA LYS A 12 -13.232 3.730 0.589 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -15.674 3.584 1.164 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -15.259 3.540 2.866 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -15.662 5.799 2.683 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.959 5.810 2.268 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.479 5.396 -0.159 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -16.166 6.758 0.702 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.410 8.044 0.005 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.332 7.048 0.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.687 7.057 -1.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.165 5.496 -0.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.208 6.461 -1.815 1.00 0.00 H new ATOM 185 N GLU A 13 -12.865 3.765 3.821 1.00 0.00 N ATOM 186 CA GLU A 13 -11.907 3.941 4.911 1.00 0.00 C ATOM 187 C GLU A 13 -10.685 3.062 4.746 1.00 0.00 C ATOM 188 O GLU A 13 -9.597 3.537 4.386 1.00 0.00 O ATOM 189 CB GLU A 13 -12.613 3.641 6.265 1.00 0.00 C ATOM 190 CG GLU A 13 -14.171 3.511 6.305 1.00 0.00 C ATOM 191 CD GLU A 13 -14.831 3.058 7.610 1.00 0.00 C ATOM 192 OE1 GLU A 13 -14.324 2.236 8.362 1.00 0.00 O ATOM 193 OE2 GLU A 13 -16.031 3.653 7.853 1.00 0.00 O ATOM 0 H GLU A 13 -13.837 3.718 4.126 1.00 0.00 H new ATOM 0 HA GLU A 13 -11.558 4.973 4.893 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.197 2.711 6.652 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -12.332 4.430 6.962 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -14.592 4.481 6.039 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -14.466 2.811 5.523 1.00 0.00 H new ATOM 200 N PHE A 14 -10.816 1.787 5.051 1.00 0.00 N ATOM 201 CA PHE A 14 -9.711 0.829 5.044 1.00 0.00 C ATOM 202 C PHE A 14 -8.760 0.940 3.871 1.00 0.00 C ATOM 203 O PHE A 14 -7.590 0.496 3.987 1.00 0.00 O ATOM 204 CB PHE A 14 -10.280 -0.629 5.067 1.00 0.00 C ATOM 205 CG PHE A 14 -9.397 -1.716 4.437 1.00 0.00 C ATOM 206 CD1 PHE A 14 -9.251 -1.817 3.052 1.00 0.00 C ATOM 207 CD2 PHE A 14 -8.751 -2.644 5.266 1.00 0.00 C ATOM 208 CE1 PHE A 14 -8.468 -2.829 2.502 1.00 0.00 C ATOM 209 CE2 PHE A 14 -7.980 -3.661 4.715 1.00 0.00 C ATOM 210 CZ PHE A 14 -7.841 -3.756 3.332 1.00 0.00 C ATOM 0 H PHE A 14 -11.709 1.372 5.317 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.131 1.069 5.935 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -10.473 -0.904 6.104 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.241 -0.629 4.553 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.747 -1.108 2.405 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -8.853 -2.568 6.339 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.347 -2.895 1.431 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.489 -4.377 5.358 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.247 -4.549 2.903 1.00 0.00 H new ATOM 220 N GLY A 15 -9.150 1.518 2.754 1.00 0.00 N ATOM 221 CA GLY A 15 -8.265 1.685 1.603 1.00 0.00 C ATOM 222 C GLY A 15 -7.382 2.899 1.776 1.00 0.00 C ATOM 223 O GLY A 15 -6.168 2.871 1.537 1.00 0.00 O ATOM 0 H GLY A 15 -10.090 1.888 2.611 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.647 0.795 1.481 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.858 1.788 0.694 1.00 0.00 H new ATOM 227 N ASN A 16 -7.988 4.003 2.173 1.00 0.00 N ATOM 228 CA ASN A 16 -7.258 5.221 2.513 1.00 0.00 C ATOM 229 C ASN A 16 -6.101 4.928 3.439 1.00 0.00 C ATOM 230 O ASN A 16 -4.993 5.459 3.290 1.00 0.00 O ATOM 231 CB ASN A 16 -8.236 6.243 3.166 1.00 0.00 C ATOM 232 CG ASN A 16 -7.616 7.359 4.014 1.00 0.00 C ATOM 233 OD1 ASN A 16 -6.626 7.979 3.657 1.00 0.00 O ATOM 234 ND2 ASN A 16 -8.168 7.656 5.160 1.00 0.00 N ATOM 0 H ASN A 16 -9.000 4.085 2.270 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.844 5.647 1.599 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.821 6.707 2.372 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.934 5.689 3.794 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.772 8.395 5.741 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.995 7.149 5.474 1.00 0.00 H new ATOM 241 N THR A 17 -6.348 4.093 4.432 1.00 0.00 N ATOM 242 CA THR A 17 -5.375 3.844 5.492 1.00 0.00 C ATOM 243 C THR A 17 -4.051 3.386 4.927 1.00 0.00 C ATOM 244 O THR A 17 -2.973 3.766 5.408 1.00 0.00 O ATOM 245 CB THR A 17 -5.930 2.793 6.513 1.00 0.00 C ATOM 246 OG1 THR A 17 -7.026 3.333 7.239 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.946 2.310 7.600 1.00 0.00 C ATOM 0 H THR A 17 -7.218 3.571 4.531 1.00 0.00 H new ATOM 0 HA THR A 17 -5.206 4.784 6.017 1.00 0.00 H new ATOM 0 HB THR A 17 -6.182 1.950 5.869 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.362 2.663 7.871 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.444 1.586 8.246 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.083 1.841 7.127 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.616 3.161 8.196 1.00 0.00 H new ATOM 255 N LEU A 18 -4.105 2.541 3.915 1.00 0.00 N ATOM 256 CA LEU A 18 -2.904 1.904 3.379 1.00 0.00 C ATOM 257 C LEU A 18 -2.137 2.833 2.466 1.00 0.00 C ATOM 258 O LEU A 18 -0.944 2.623 2.188 1.00 0.00 O ATOM 259 CB LEU A 18 -3.271 0.582 2.646 1.00 0.00 C ATOM 260 CG LEU A 18 -3.796 0.655 1.187 1.00 0.00 C ATOM 261 CD1 LEU A 18 -2.623 0.576 0.199 1.00 0.00 C ATOM 262 CD2 LEU A 18 -4.813 -0.455 0.868 1.00 0.00 C ATOM 0 H LEU A 18 -4.969 2.275 3.442 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.251 1.666 4.219 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.384 -0.052 2.646 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.027 0.073 3.243 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.310 1.610 1.083 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.003 0.628 -0.821 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.942 1.408 0.376 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.091 -0.365 0.341 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.147 -0.356 -0.165 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.344 -1.429 1.006 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.669 -0.367 1.536 1.00 0.00 H new ATOM 274 N GLU A 19 -2.794 3.858 1.958 1.00 0.00 N ATOM 275 CA GLU A 19 -2.119 4.908 1.197 1.00 0.00 C ATOM 276 C GLU A 19 -1.658 6.052 2.072 1.00 0.00 C ATOM 277 O GLU A 19 -1.446 7.180 1.591 1.00 0.00 O ATOM 278 CB GLU A 19 -3.097 5.411 0.097 1.00 0.00 C ATOM 279 CG GLU A 19 -2.498 6.289 -1.050 1.00 0.00 C ATOM 280 CD GLU A 19 -3.387 7.362 -1.685 1.00 0.00 C ATOM 281 OE1 GLU A 19 -4.692 6.993 -1.803 1.00 0.00 O ATOM 282 OE2 GLU A 19 -2.960 8.450 -2.049 1.00 0.00 O ATOM 0 H GLU A 19 -3.800 3.992 2.056 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.217 4.493 0.747 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.570 4.540 -0.357 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.886 5.985 0.584 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.608 6.783 -0.660 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.168 5.619 -1.844 1.00 0.00 H new ATOM 289 N ASP A 20 -1.517 5.816 3.362 1.00 0.00 N ATOM 290 CA ASP A 20 -0.918 6.790 4.271 1.00 0.00 C ATOM 291 C ASP A 20 0.260 6.194 5.007 1.00 0.00 C ATOM 292 O ASP A 20 1.304 6.836 5.194 1.00 0.00 O ATOM 293 CB ASP A 20 -1.989 7.343 5.247 1.00 0.00 C ATOM 294 CG ASP A 20 -1.783 8.778 5.755 1.00 0.00 C ATOM 295 OD1 ASP A 20 -1.059 9.053 6.700 1.00 0.00 O ATOM 296 OD2 ASP A 20 -2.473 9.703 5.023 1.00 0.00 O ATOM 0 H ASP A 20 -1.811 4.950 3.814 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.537 7.626 3.685 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.959 7.293 4.752 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.037 6.680 6.111 1.00 0.00 H new ATOM 301 N LYS A 21 0.118 4.955 5.437 1.00 0.00 N ATOM 302 CA LYS A 21 1.141 4.281 6.234 1.00 0.00 C ATOM 303 C LYS A 21 2.168 3.613 5.350 1.00 0.00 C ATOM 304 O LYS A 21 3.344 3.467 5.710 1.00 0.00 O ATOM 305 CB LYS A 21 0.459 3.249 7.174 1.00 0.00 C ATOM 306 CG LYS A 21 1.138 1.857 7.162 1.00 0.00 C ATOM 307 CD LYS A 21 0.535 0.855 6.173 1.00 0.00 C ATOM 308 CE LYS A 21 -0.566 0.051 6.877 1.00 0.00 C ATOM 309 NZ LYS A 21 -0.171 -1.368 6.942 1.00 0.00 N ATOM 0 H LYS A 21 -0.705 4.383 5.248 1.00 0.00 H new ATOM 0 HA LYS A 21 1.668 5.021 6.837 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.465 3.638 8.192 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.585 3.137 6.881 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.195 1.986 6.927 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.084 1.433 8.165 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.124 1.380 5.311 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.309 0.185 5.799 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.730 0.441 7.882 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.508 0.153 6.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.916 -1.914 7.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.035 -1.735 5.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.718 -1.457 7.475 1.00 0.00 H new ATOM 323 N ALA A 22 1.734 3.170 4.184 1.00 0.00 N ATOM 324 CA ALA A 22 2.638 2.614 3.180 1.00 0.00 C ATOM 325 C ALA A 22 3.589 3.644 2.613 1.00 0.00 C ATOM 326 O ALA A 22 4.529 3.297 1.872 1.00 0.00 O ATOM 327 CB ALA A 22 1.765 1.964 2.088 1.00 0.00 C ATOM 0 H ALA A 22 0.754 3.183 3.903 1.00 0.00 H new ATOM 0 HA ALA A 22 3.286 1.868 3.641 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.406 1.536 1.317 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.154 1.177 2.531 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.117 2.719 1.643 1.00 0.00 H new ATOM 333 N ARG A 23 3.374 4.913 2.901 1.00 0.00 N ATOM 334 CA ARG A 23 4.215 5.985 2.374 1.00 0.00 C ATOM 335 C ARG A 23 5.551 6.035 3.077 1.00 0.00 C ATOM 336 O ARG A 23 6.590 6.350 2.475 1.00 0.00 O ATOM 337 CB ARG A 23 3.452 7.332 2.511 1.00 0.00 C ATOM 338 CG ARG A 23 3.123 8.036 1.168 1.00 0.00 C ATOM 339 CD ARG A 23 1.633 7.957 0.805 1.00 0.00 C ATOM 340 NE ARG A 23 1.346 9.015 -0.198 1.00 0.00 N ATOM 341 CZ ARG A 23 1.233 8.826 -1.508 1.00 0.00 C ATOM 342 NH1 ARG A 23 1.366 7.677 -2.101 1.00 0.00 N ATOM 343 NH2 ARG A 23 0.975 9.855 -2.238 1.00 0.00 N ATOM 0 H ARG A 23 2.617 5.235 3.503 1.00 0.00 H new ATOM 0 HA ARG A 23 4.425 5.794 1.322 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.521 7.152 3.048 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.047 8.009 3.123 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.423 9.082 1.228 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.711 7.581 0.371 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.391 6.974 0.401 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.017 8.097 1.693 1.00 0.00 H new ATOM 0 HE ARG A 23 1.226 9.967 0.149 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.572 6.841 -1.554 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.265 7.611 -3.114 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.865 10.772 -1.806 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.880 9.753 -3.248 1.00 0.00 H new ATOM 357 N GLU A 24 5.553 5.753 4.366 1.00 0.00 N ATOM 358 CA GLU A 24 6.782 5.751 5.157 1.00 0.00 C ATOM 359 C GLU A 24 7.488 4.420 5.056 1.00 0.00 C ATOM 360 O GLU A 24 8.717 4.337 4.935 1.00 0.00 O ATOM 361 CB GLU A 24 6.423 6.087 6.632 1.00 0.00 C ATOM 362 CG GLU A 24 5.501 7.327 6.879 1.00 0.00 C ATOM 363 CD GLU A 24 4.646 7.355 8.148 1.00 0.00 C ATOM 364 OE1 GLU A 24 3.783 6.307 8.251 1.00 0.00 O ATOM 365 OE2 GLU A 24 4.734 8.238 8.991 1.00 0.00 O ATOM 0 H GLU A 24 4.714 5.520 4.896 1.00 0.00 H new ATOM 0 HA GLU A 24 7.468 6.505 4.770 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.939 5.214 7.069 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.353 6.243 7.179 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.133 8.215 6.884 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.831 7.418 6.024 1.00 0.00 H new ATOM 372 N LEU A 25 6.715 3.350 5.084 1.00 0.00 N ATOM 373 CA LEU A 25 7.234 2.005 4.844 1.00 0.00 C ATOM 374 C LEU A 25 7.814 1.862 3.455 1.00 0.00 C ATOM 375 O LEU A 25 8.654 0.985 3.195 1.00 0.00 O ATOM 376 CB LEU A 25 6.120 0.945 5.085 1.00 0.00 C ATOM 377 CG LEU A 25 5.894 -0.145 4.003 1.00 0.00 C ATOM 378 CD1 LEU A 25 5.279 -1.400 4.639 1.00 0.00 C ATOM 379 CD2 LEU A 25 5.003 0.339 2.848 1.00 0.00 C ATOM 0 H LEU A 25 5.713 3.382 5.272 1.00 0.00 H new ATOM 0 HA LEU A 25 8.045 1.834 5.552 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.340 0.439 6.025 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.179 1.477 5.222 1.00 0.00 H new ATOM 0 HG LEU A 25 6.872 -0.379 3.582 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.124 -2.158 3.871 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.953 -1.788 5.403 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.322 -1.145 5.095 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.880 -0.465 2.122 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.027 0.628 3.238 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.469 1.197 2.364 1.00 0.00 H new ATOM 391 N ILE A 26 7.367 2.689 2.529 1.00 0.00 N ATOM 392 CA ILE A 26 7.847 2.647 1.150 1.00 0.00 C ATOM 393 C ILE A 26 9.321 2.972 1.067 1.00 0.00 C ATOM 394 O ILE A 26 10.052 2.461 0.206 1.00 0.00 O ATOM 395 CB ILE A 26 6.989 3.590 0.211 1.00 0.00 C ATOM 396 CG1 ILE A 26 5.851 2.867 -0.578 1.00 0.00 C ATOM 397 CG2 ILE A 26 7.863 4.379 -0.814 1.00 0.00 C ATOM 398 CD1 ILE A 26 4.604 3.719 -0.894 1.00 0.00 C ATOM 0 H ILE A 26 6.664 3.407 2.704 1.00 0.00 H new ATOM 0 HA ILE A 26 7.720 1.626 0.790 1.00 0.00 H new ATOM 0 HB ILE A 26 6.525 4.278 0.918 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.264 2.499 -1.518 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.536 1.995 -0.005 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.221 5.009 -1.431 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.577 5.004 -0.278 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.401 3.676 -1.450 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.881 3.116 -1.443 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.155 4.066 0.037 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.894 4.578 -1.499 1.00 0.00 H new ATOM 410 N SER A 27 9.781 3.850 1.939 1.00 0.00 N ATOM 411 CA SER A 27 11.205 4.157 2.046 1.00 0.00 C ATOM 412 C SER A 27 11.982 2.952 2.524 1.00 0.00 C ATOM 413 O SER A 27 13.135 2.718 2.139 1.00 0.00 O ATOM 414 CB SER A 27 11.440 5.385 2.959 1.00 0.00 C ATOM 415 OG SER A 27 12.662 5.302 3.701 1.00 0.00 O ATOM 0 H SER A 27 9.190 4.368 2.589 1.00 0.00 H new ATOM 0 HA SER A 27 11.574 4.413 1.053 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.452 6.288 2.349 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.605 5.480 3.653 1.00 0.00 H new ATOM 0 HG SER A 27 12.761 6.102 4.258 1.00 0.00 H new ATOM 421 N ARG A 28 11.347 2.149 3.358 1.00 0.00 N ATOM 422 CA ARG A 28 11.923 0.888 3.823 1.00 0.00 C ATOM 423 C ARG A 28 11.875 -0.192 2.767 1.00 0.00 C ATOM 424 O ARG A 28 12.665 -1.153 2.791 1.00 0.00 O ATOM 425 CB ARG A 28 11.165 0.447 5.108 1.00 0.00 C ATOM 426 CG ARG A 28 11.665 -0.877 5.746 1.00 0.00 C ATOM 427 CD ARG A 28 10.569 -1.590 6.550 1.00 0.00 C ATOM 428 NE ARG A 28 11.206 -2.287 7.695 1.00 0.00 N ATOM 429 CZ ARG A 28 11.607 -1.712 8.821 1.00 0.00 C ATOM 430 NH1 ARG A 28 11.497 -0.442 9.075 1.00 0.00 N ATOM 431 NH2 ARG A 28 12.138 -2.466 9.717 1.00 0.00 N ATOM 0 H ARG A 28 10.420 2.346 3.735 1.00 0.00 H new ATOM 0 HA ARG A 28 12.979 1.045 4.044 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.245 1.242 5.849 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.107 0.340 4.868 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.026 -1.541 4.961 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.511 -0.665 6.399 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.832 -0.871 6.907 1.00 0.00 H new ATOM 0 HD3 ARG A 28 10.039 -2.304 5.919 1.00 0.00 H new ATOM 0 HE ARG A 28 11.347 -3.293 7.609 1.00 0.00 H new ATOM 0 HH11 ARG A 28 11.079 0.182 8.385 1.00 0.00 H new ATOM 0 HH12 ARG A 28 11.828 -0.069 9.965 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.238 -3.467 9.548 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.460 -2.063 10.597 1.00 0.00 H new ATOM 445 N ILE A 29 10.959 -0.080 1.824 1.00 0.00 N ATOM 446 CA ILE A 29 10.706 -1.140 0.852 1.00 0.00 C ATOM 447 C ILE A 29 11.703 -1.093 -0.282 1.00 0.00 C ATOM 448 O ILE A 29 12.097 -2.124 -0.846 1.00 0.00 O ATOM 449 CB ILE A 29 9.213 -1.091 0.327 1.00 0.00 C ATOM 450 CG1 ILE A 29 8.183 -1.844 1.231 1.00 0.00 C ATOM 451 CG2 ILE A 29 9.063 -1.627 -1.130 1.00 0.00 C ATOM 452 CD1 ILE A 29 8.767 -2.901 2.192 1.00 0.00 C ATOM 0 H ILE A 29 10.368 0.743 1.706 1.00 0.00 H new ATOM 0 HA ILE A 29 10.839 -2.096 1.358 1.00 0.00 H new ATOM 0 HB ILE A 29 8.979 -0.027 0.357 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.641 -1.106 1.822 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.454 -2.333 0.586 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.018 -1.568 -1.434 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.671 -1.024 -1.804 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.395 -2.664 -1.172 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.960 -3.356 2.766 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.282 -3.671 1.617 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.472 -2.424 2.872 1.00 0.00 H new ATOM 464 N LYS A 30 12.135 0.103 -0.636 1.00 0.00 N ATOM 465 CA LYS A 30 13.099 0.289 -1.718 1.00 0.00 C ATOM 466 C LYS A 30 14.418 -0.372 -1.394 1.00 0.00 C ATOM 467 O LYS A 30 15.133 -0.866 -2.278 1.00 0.00 O ATOM 468 CB LYS A 30 13.291 1.807 -1.987 1.00 0.00 C ATOM 469 CG LYS A 30 14.774 2.254 -1.969 1.00 0.00 C ATOM 470 CD LYS A 30 15.185 3.064 -0.736 1.00 0.00 C ATOM 471 CE LYS A 30 15.311 4.544 -1.121 1.00 0.00 C ATOM 472 NZ LYS A 30 16.346 4.696 -2.159 1.00 0.00 N ATOM 0 H LYS A 30 11.834 0.969 -0.190 1.00 0.00 H new ATOM 0 HA LYS A 30 12.711 -0.186 -2.619 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.857 2.054 -2.956 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.740 2.374 -1.237 1.00 0.00 H new ATOM 0 HG2 LYS A 30 15.407 1.369 -2.032 1.00 0.00 H new ATOM 0 HG3 LYS A 30 14.970 2.850 -2.860 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.445 2.944 0.055 1.00 0.00 H new ATOM 0 HD3 LYS A 30 16.133 2.696 -0.344 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.355 4.918 -1.488 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.570 5.138 -0.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 16.872 5.578 -1.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 17.001 3.889 -2.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.896 4.728 -3.096 1.00 0.00 H new ATOM 486 N GLN A 31 14.781 -0.373 -0.125 1.00 0.00 N ATOM 487 CA GLN A 31 16.098 -0.836 0.312 1.00 0.00 C ATOM 488 C GLN A 31 16.090 -2.295 0.700 1.00 0.00 C ATOM 489 O GLN A 31 16.809 -2.723 1.620 1.00 0.00 O ATOM 490 CB GLN A 31 16.550 0.041 1.502 1.00 0.00 C ATOM 491 CG GLN A 31 18.051 0.483 1.505 1.00 0.00 C ATOM 492 CD GLN A 31 18.709 0.886 2.830 1.00 0.00 C ATOM 493 OE1 GLN A 31 18.038 1.246 3.784 1.00 0.00 O ATOM 494 NE2 GLN A 31 20.010 0.823 2.960 1.00 0.00 N ATOM 0 H GLN A 31 14.179 -0.055 0.634 1.00 0.00 H new ATOM 0 HA GLN A 31 16.798 -0.742 -0.519 1.00 0.00 H new ATOM 0 HB2 GLN A 31 15.929 0.937 1.522 1.00 0.00 H new ATOM 0 HB3 GLN A 31 16.352 -0.505 2.424 1.00 0.00 H new ATOM 0 HG2 GLN A 31 18.635 -0.336 1.084 1.00 0.00 H new ATOM 0 HG3 GLN A 31 18.146 1.327 0.821 1.00 0.00 H new ATOM 0 HE21 GLN A 31 20.587 0.524 2.174 1.00 0.00 H new ATOM 0 HE22 GLN A 31 20.447 1.073 3.847 1.00 0.00 H new ATOM 503 N SER A 32 15.269 -3.089 0.037 1.00 0.00 N ATOM 504 CA SER A 32 15.291 -4.540 0.214 1.00 0.00 C ATOM 505 C SER A 32 14.439 -5.243 -0.815 1.00 0.00 C ATOM 506 O SER A 32 13.804 -6.274 -0.539 1.00 0.00 O ATOM 507 CB SER A 32 14.862 -4.919 1.655 1.00 0.00 C ATOM 508 OG SER A 32 13.518 -4.528 1.955 1.00 0.00 O ATOM 0 H SER A 32 14.574 -2.758 -0.632 1.00 0.00 H new ATOM 0 HA SER A 32 16.316 -4.878 0.062 1.00 0.00 H new ATOM 0 HB2 SER A 32 14.960 -5.997 1.787 1.00 0.00 H new ATOM 0 HB3 SER A 32 15.540 -4.448 2.367 1.00 0.00 H new ATOM 0 HG SER A 32 13.298 -4.791 2.873 1.00 0.00 H new ATOM 514 N GLU A 33 14.383 -4.694 -2.013 1.00 0.00 N ATOM 515 CA GLU A 33 13.697 -5.340 -3.131 1.00 0.00 C ATOM 516 C GLU A 33 14.520 -5.318 -4.398 1.00 0.00 C ATOM 517 O GLU A 33 13.978 -5.349 -5.518 1.00 0.00 O ATOM 518 CB GLU A 33 12.338 -4.608 -3.335 1.00 0.00 C ATOM 519 CG GLU A 33 11.042 -5.421 -3.006 1.00 0.00 C ATOM 520 CD GLU A 33 10.008 -5.634 -4.113 1.00 0.00 C ATOM 521 OE1 GLU A 33 10.184 -6.400 -5.052 1.00 0.00 O ATOM 522 OE2 GLU A 33 8.875 -4.894 -3.956 1.00 0.00 O ATOM 0 H GLU A 33 14.806 -3.795 -2.245 1.00 0.00 H new ATOM 0 HA GLU A 33 13.537 -6.393 -2.898 1.00 0.00 H new ATOM 0 HB2 GLU A 33 12.341 -3.709 -2.719 1.00 0.00 H new ATOM 0 HB3 GLU A 33 12.280 -4.282 -4.374 1.00 0.00 H new ATOM 0 HG2 GLU A 33 11.350 -6.403 -2.648 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.540 -4.922 -2.177 1.00 0.00 H new ATOM 529 N LEU A 34 15.831 -5.254 -4.267 1.00 0.00 N ATOM 530 CA LEU A 34 16.728 -5.233 -5.420 1.00 0.00 C ATOM 531 C LEU A 34 17.698 -6.394 -5.422 1.00 0.00 C ATOM 532 O LEU A 34 18.150 -6.844 -6.493 1.00 0.00 O ATOM 533 CB LEU A 34 17.500 -3.881 -5.489 1.00 0.00 C ATOM 534 CG LEU A 34 18.123 -3.289 -4.197 1.00 0.00 C ATOM 535 CD1 LEU A 34 18.925 -2.022 -4.530 1.00 0.00 C ATOM 536 CD2 LEU A 34 17.072 -2.964 -3.124 1.00 0.00 C ATOM 0 H LEU A 34 16.308 -5.215 -3.366 1.00 0.00 H new ATOM 0 HA LEU A 34 16.104 -5.335 -6.308 1.00 0.00 H new ATOM 0 HB2 LEU A 34 18.305 -4.001 -6.214 1.00 0.00 H new ATOM 0 HB3 LEU A 34 16.816 -3.135 -5.893 1.00 0.00 H new ATOM 0 HG LEU A 34 18.781 -4.054 -3.786 1.00 0.00 H new ATOM 0 HD11 LEU A 34 19.358 -1.615 -3.616 1.00 0.00 H new ATOM 0 HD12 LEU A 34 19.723 -2.270 -5.230 1.00 0.00 H new ATOM 0 HD13 LEU A 34 18.264 -1.281 -4.980 1.00 0.00 H new ATOM 0 HD21 LEU A 34 17.566 -2.553 -2.243 1.00 0.00 H new ATOM 0 HD22 LEU A 34 16.365 -2.234 -3.517 1.00 0.00 H new ATOM 0 HD23 LEU A 34 16.539 -3.874 -2.849 1.00 0.00 H new ATOM 548 N SER A 35 18.021 -6.923 -4.258 1.00 0.00 N ATOM 549 CA SER A 35 19.089 -7.915 -4.140 1.00 0.00 C ATOM 550 C SER A 35 20.337 -7.414 -4.837 1.00 0.00 C ATOM 551 O SER A 35 21.175 -8.174 -5.338 1.00 0.00 O ATOM 552 CB SER A 35 18.637 -9.294 -4.679 1.00 0.00 C ATOM 553 OG SER A 35 18.491 -10.276 -3.647 1.00 0.00 O ATOM 0 H SER A 35 17.564 -6.687 -3.377 1.00 0.00 H new ATOM 0 HA SER A 35 19.324 -8.055 -3.085 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.688 -9.180 -5.202 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.363 -9.648 -5.410 1.00 0.00 H new ATOM 0 HG SER A 35 18.203 -11.125 -4.042 1.00 0.00 H new ATOM 559 N ALA A 36 20.463 -6.099 -4.902 1.00 0.00 N ATOM 560 CA ALA A 36 21.507 -5.443 -5.684 1.00 0.00 C ATOM 561 C ALA A 36 22.761 -5.254 -4.863 1.00 0.00 C ATOM 562 O ALA A 36 23.787 -5.914 -5.072 1.00 0.00 O ATOM 563 CB ALA A 36 20.932 -4.112 -6.203 1.00 0.00 C ATOM 0 H ALA A 36 19.844 -5.451 -4.414 1.00 0.00 H new ATOM 0 HA ALA A 36 21.802 -6.060 -6.532 1.00 0.00 H new ATOM 0 HB1 ALA A 36 21.688 -3.594 -6.793 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.059 -4.311 -6.825 1.00 0.00 H new ATOM 0 HB3 ALA A 36 20.641 -3.487 -5.358 1.00 0.00 H new ATOM 569 N LYS A 37 22.689 -4.359 -3.894 1.00 0.00 N ATOM 570 CA LYS A 37 23.828 -4.052 -3.033 1.00 0.00 C ATOM 571 C LYS A 37 23.492 -4.313 -1.583 1.00 0.00 C ATOM 572 O LYS A 37 23.943 -3.610 -0.670 1.00 0.00 O ATOM 573 CB LYS A 37 24.258 -2.575 -3.248 1.00 0.00 C ATOM 574 CG LYS A 37 25.794 -2.376 -3.266 1.00 0.00 C ATOM 575 CD LYS A 37 26.260 -0.981 -3.692 1.00 0.00 C ATOM 576 CE LYS A 37 27.535 -1.108 -4.535 1.00 0.00 C ATOM 577 NZ LYS A 37 28.713 -1.073 -3.650 1.00 0.00 N ATOM 0 H LYS A 37 21.847 -3.825 -3.679 1.00 0.00 H new ATOM 0 HA LYS A 37 24.660 -4.704 -3.299 1.00 0.00 H new ATOM 0 HB2 LYS A 37 23.842 -2.217 -4.190 1.00 0.00 H new ATOM 0 HB3 LYS A 37 23.829 -1.961 -2.456 1.00 0.00 H new ATOM 0 HG2 LYS A 37 26.184 -2.585 -2.270 1.00 0.00 H new ATOM 0 HG3 LYS A 37 26.233 -3.111 -3.941 1.00 0.00 H new ATOM 0 HD2 LYS A 37 25.479 -0.484 -4.266 1.00 0.00 H new ATOM 0 HD3 LYS A 37 26.451 -0.365 -2.813 1.00 0.00 H new ATOM 0 HE2 LYS A 37 27.519 -2.040 -5.100 1.00 0.00 H new ATOM 0 HE3 LYS A 37 27.587 -0.296 -5.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 29.578 -1.159 -4.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 28.729 -0.173 -3.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 28.664 -1.862 -2.975 1.00 0.00 H new ATOM 591 N MET A 38 22.668 -5.319 -1.351 1.00 0.00 N ATOM 592 CA MET A 38 22.233 -5.665 -0.001 1.00 0.00 C ATOM 593 C MET A 38 23.416 -5.951 0.893 1.00 0.00 C ATOM 594 O MET A 38 23.770 -5.155 1.816 1.00 0.00 O ATOM 595 CB MET A 38 21.269 -6.882 -0.050 1.00 0.00 C ATOM 596 CG MET A 38 20.057 -6.823 0.905 1.00 0.00 C ATOM 597 SD MET A 38 20.352 -7.883 2.330 1.00 0.00 S ATOM 598 CE MET A 38 18.645 -8.133 2.834 1.00 0.00 C ATOM 599 OXT MET A 38 24.036 -7.036 0.664 1.00 0.00 O ATOM 0 H MET A 38 22.282 -5.917 -2.082 1.00 0.00 H new ATOM 0 HA MET A 38 21.700 -4.813 0.421 1.00 0.00 H new ATOM 0 HB2 MET A 38 20.898 -6.986 -1.070 1.00 0.00 H new ATOM 0 HB3 MET A 38 21.840 -7.783 0.175 1.00 0.00 H new ATOM 0 HG2 MET A 38 19.890 -5.797 1.232 1.00 0.00 H new ATOM 0 HG3 MET A 38 19.155 -7.142 0.383 1.00 0.00 H new ATOM 0 HE1 MET A 38 18.616 -8.774 3.715 1.00 0.00 H new ATOM 0 HE2 MET A 38 18.191 -7.171 3.070 1.00 0.00 H new ATOM 0 HE3 MET A 38 18.092 -8.606 2.023 1.00 0.00 H new TER 609 MET A 38