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+ 142:sc= 0.305 (180deg=0.0158) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.161 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0137 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= -0.331 K(o=-0.33,f=-1) 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+ -156:sc= 0 (180deg=-0.854) 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 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 -17.301 -9.710 -11.900 1.00 0.00 N ATOM 2 CA THR A 1 -17.618 -9.252 -10.550 1.00 0.00 C ATOM 3 C THR A 1 -19.111 -9.146 -10.352 1.00 0.00 C ATOM 4 O THR A 1 -19.867 -8.971 -11.290 1.00 0.00 O ATOM 5 CB THR A 1 -16.927 -7.877 -10.259 1.00 0.00 C ATOM 6 OG1 THR A 1 -15.725 -7.753 -11.008 1.00 0.00 O ATOM 7 CG2 THR A 1 -16.496 -7.620 -8.798 1.00 0.00 C ATOM 0 H1 THR A 1 -16.456 -9.212 -12.246 1.00 0.00 H new ATOM 0 H2 THR A 1 -17.117 -10.734 -11.885 1.00 0.00 H new ATOM 0 H3 THR A 1 -18.103 -9.511 -12.531 1.00 0.00 H new ATOM 0 HA THR A 1 -17.234 -9.989 -9.845 1.00 0.00 H new ATOM 0 HB THR A 1 -17.707 -7.164 -10.525 1.00 0.00 H new ATOM 0 HG1 THR A 1 -15.307 -6.888 -10.815 1.00 0.00 H new ATOM 0 HG21 THR A 1 -16.031 -6.637 -8.723 1.00 0.00 H new ATOM 0 HG22 THR A 1 -17.371 -7.658 -8.149 1.00 0.00 H new ATOM 0 HG23 THR A 1 -15.782 -8.384 -8.490 1.00 0.00 H new ATOM 17 N PRO A 2 -19.549 -9.253 -9.112 1.00 0.00 N ATOM 18 CA PRO A 2 -20.992 -9.065 -8.643 1.00 0.00 C ATOM 19 C PRO A 2 -21.599 -7.727 -9.003 1.00 0.00 C ATOM 20 O PRO A 2 -21.187 -7.064 -9.966 1.00 0.00 O ATOM 21 CB PRO A 2 -20.980 -9.185 -7.123 1.00 0.00 C ATOM 22 CG PRO A 2 -19.753 -10.079 -6.879 1.00 0.00 C ATOM 23 CD PRO A 2 -18.739 -9.576 -7.914 1.00 0.00 C ATOM 0 HA PRO A 2 -21.600 -9.819 -9.142 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -20.879 -8.214 -6.638 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -21.896 -9.637 -6.743 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -19.375 -9.975 -5.862 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -19.988 -11.133 -7.025 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -18.204 -8.699 -7.550 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -17.990 -10.336 -8.136 1.00 0.00 H new ATOM 31 N ASP A 3 -22.606 -7.316 -8.256 1.00 0.00 N ATOM 32 CA ASP A 3 -23.170 -5.975 -8.392 1.00 0.00 C ATOM 33 C ASP A 3 -22.103 -4.921 -8.206 1.00 0.00 C ATOM 34 O ASP A 3 -21.780 -4.505 -7.085 1.00 0.00 O ATOM 35 CB ASP A 3 -24.350 -5.783 -7.404 1.00 0.00 C ATOM 36 CG ASP A 3 -25.379 -4.700 -7.761 1.00 0.00 C ATOM 37 OD1 ASP A 3 -24.916 -3.817 -8.697 1.00 0.00 O ATOM 38 OD2 ASP A 3 -26.498 -4.656 -7.271 1.00 0.00 O ATOM 0 H ASP A 3 -23.056 -7.891 -7.544 1.00 0.00 H new ATOM 0 HA ASP A 3 -23.562 -5.861 -9.403 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -24.875 -6.734 -7.312 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -23.937 -5.550 -6.422 1.00 0.00 H new ATOM 43 N VAL A 4 -21.516 -4.488 -9.307 1.00 0.00 N ATOM 44 CA VAL A 4 -20.366 -3.589 -9.279 1.00 0.00 C ATOM 45 C VAL A 4 -20.751 -2.161 -8.973 1.00 0.00 C ATOM 46 O VAL A 4 -19.893 -1.256 -8.979 1.00 0.00 O ATOM 47 CB VAL A 4 -19.604 -3.671 -10.664 1.00 0.00 C ATOM 48 CG1 VAL A 4 -19.889 -2.527 -11.676 1.00 0.00 C ATOM 49 CG2 VAL A 4 -18.063 -3.724 -10.531 1.00 0.00 C ATOM 0 H VAL A 4 -21.819 -4.746 -10.246 1.00 0.00 H new ATOM 0 HA VAL A 4 -19.710 -3.914 -8.471 1.00 0.00 H new ATOM 0 HB VAL A 4 -20.014 -4.605 -11.048 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -19.311 -2.693 -12.585 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -20.951 -2.513 -11.919 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -19.605 -1.572 -11.235 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -17.614 -3.779 -11.523 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -17.711 -2.827 -10.022 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -17.778 -4.604 -9.954 1.00 0.00 H new ATOM 59 N SER A 5 -22.021 -1.897 -8.735 1.00 0.00 N ATOM 60 CA SER A 5 -22.464 -0.589 -8.254 1.00 0.00 C ATOM 61 C SER A 5 -21.868 -0.298 -6.895 1.00 0.00 C ATOM 62 O SER A 5 -21.325 0.782 -6.630 1.00 0.00 O ATOM 63 CB SER A 5 -24.010 -0.496 -8.236 1.00 0.00 C ATOM 64 OG SER A 5 -24.568 -0.261 -9.533 1.00 0.00 O ATOM 0 H SER A 5 -22.774 -2.572 -8.866 1.00 0.00 H new ATOM 0 HA SER A 5 -22.106 0.174 -8.945 1.00 0.00 H new ATOM 0 HB2 SER A 5 -24.420 -1.421 -7.832 1.00 0.00 H new ATOM 0 HB3 SER A 5 -24.313 0.307 -7.564 1.00 0.00 H new ATOM 0 HG SER A 5 -25.544 -0.213 -9.465 1.00 0.00 H new ATOM 70 N SER A 6 -21.939 -1.279 -6.014 1.00 0.00 N ATOM 71 CA SER A 6 -21.254 -1.224 -4.726 1.00 0.00 C ATOM 72 C SER A 6 -19.970 -2.025 -4.776 1.00 0.00 C ATOM 73 O SER A 6 -19.586 -2.712 -3.821 1.00 0.00 O ATOM 74 CB SER A 6 -22.185 -1.694 -3.582 1.00 0.00 C ATOM 75 OG SER A 6 -23.277 -2.497 -4.047 1.00 0.00 O ATOM 0 H SER A 6 -22.470 -2.136 -6.166 1.00 0.00 H new ATOM 0 HA SER A 6 -20.989 -0.188 -4.516 1.00 0.00 H new ATOM 0 HB2 SER A 6 -21.603 -2.265 -2.858 1.00 0.00 H new ATOM 0 HB3 SER A 6 -22.578 -0.822 -3.059 1.00 0.00 H new ATOM 0 HG SER A 6 -23.831 -2.768 -3.286 1.00 0.00 H new ATOM 81 N ALA A 7 -19.298 -1.957 -5.911 1.00 0.00 N ATOM 82 CA ALA A 7 -17.967 -2.539 -6.054 1.00 0.00 C ATOM 83 C ALA A 7 -16.915 -1.608 -5.497 1.00 0.00 C ATOM 84 O ALA A 7 -16.938 -0.386 -5.692 1.00 0.00 O ATOM 85 CB ALA A 7 -17.747 -2.865 -7.541 1.00 0.00 C ATOM 0 H ALA A 7 -19.651 -1.503 -6.754 1.00 0.00 H new ATOM 0 HA ALA A 7 -17.884 -3.461 -5.479 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -16.757 -3.302 -7.675 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.505 -3.574 -7.874 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -17.822 -1.950 -8.129 1.00 0.00 H new ATOM 91 N LEU A 8 -15.947 -2.184 -4.812 1.00 0.00 N ATOM 92 CA LEU A 8 -14.937 -1.432 -4.047 1.00 0.00 C ATOM 93 C LEU A 8 -15.511 -0.225 -3.348 1.00 0.00 C ATOM 94 O LEU A 8 -14.867 0.803 -3.104 1.00 0.00 O ATOM 95 CB LEU A 8 -13.805 -1.086 -5.071 1.00 0.00 C ATOM 96 CG LEU A 8 -12.647 -0.127 -4.696 1.00 0.00 C ATOM 97 CD1 LEU A 8 -13.005 1.315 -5.085 1.00 0.00 C ATOM 98 CD2 LEU A 8 -12.281 -0.189 -3.202 1.00 0.00 C ATOM 0 H LEU A 8 -15.827 -3.196 -4.762 1.00 0.00 H new ATOM 0 HA LEU A 8 -14.539 -2.025 -3.223 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -13.351 -2.030 -5.374 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -14.291 -0.668 -5.953 1.00 0.00 H new ATOM 0 HG LEU A 8 -11.772 -0.457 -5.256 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -12.183 1.979 -4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.179 1.369 -6.160 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -13.907 1.621 -4.555 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.464 0.504 -2.998 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -13.149 0.087 -2.603 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -11.970 -1.202 -2.945 1.00 0.00 H new ATOM 110 N ASP A 9 -16.777 -0.349 -2.972 1.00 0.00 N ATOM 111 CA ASP A 9 -17.463 0.646 -2.155 1.00 0.00 C ATOM 112 C ASP A 9 -17.187 0.433 -0.685 1.00 0.00 C ATOM 113 O ASP A 9 -16.996 1.381 0.087 1.00 0.00 O ATOM 114 CB ASP A 9 -18.985 0.619 -2.461 1.00 0.00 C ATOM 115 CG ASP A 9 -19.923 1.132 -1.359 1.00 0.00 C ATOM 116 OD1 ASP A 9 -19.695 2.139 -0.704 1.00 0.00 O ATOM 117 OD2 ASP A 9 -21.040 0.358 -1.211 1.00 0.00 O ATOM 0 H ASP A 9 -17.361 -1.146 -3.226 1.00 0.00 H new ATOM 0 HA ASP A 9 -17.078 1.634 -2.409 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -19.161 1.211 -3.359 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -19.266 -0.408 -2.695 1.00 0.00 H new ATOM 122 N LYS A 10 -17.195 -0.820 -0.269 1.00 0.00 N ATOM 123 CA LYS A 10 -16.899 -1.194 1.111 1.00 0.00 C ATOM 124 C LYS A 10 -15.664 -0.490 1.624 1.00 0.00 C ATOM 125 O LYS A 10 -15.645 0.059 2.736 1.00 0.00 O ATOM 126 CB LYS A 10 -16.729 -2.736 1.200 1.00 0.00 C ATOM 127 CG LYS A 10 -15.760 -3.309 0.135 1.00 0.00 C ATOM 128 CD LYS A 10 -15.989 -4.781 -0.219 1.00 0.00 C ATOM 129 CE LYS A 10 -14.913 -5.638 0.461 1.00 0.00 C ATOM 130 NZ LYS A 10 -15.269 -7.062 0.337 1.00 0.00 N ATOM 0 H LYS A 10 -17.407 -1.612 -0.876 1.00 0.00 H new ATOM 0 HA LYS A 10 -17.732 -0.883 1.742 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.362 -2.997 2.193 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.704 -3.209 1.086 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.849 -2.714 -0.774 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.738 -3.192 0.494 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.981 -5.095 0.107 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -15.950 -4.918 -1.300 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.942 -5.454 0.002 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -14.825 -5.364 1.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.540 -7.643 0.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -16.187 -7.231 0.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -15.331 -7.318 -0.669 1.00 0.00 H new ATOM 144 N LEU A 11 -14.612 -0.490 0.827 1.00 0.00 N ATOM 145 CA LEU A 11 -13.367 0.184 1.193 1.00 0.00 C ATOM 146 C LEU A 11 -13.542 1.686 1.150 1.00 0.00 C ATOM 147 O LEU A 11 -14.065 2.296 2.095 1.00 0.00 O ATOM 148 CB LEU A 11 -12.203 -0.294 0.279 1.00 0.00 C ATOM 149 CG LEU A 11 -11.670 -1.740 0.473 1.00 0.00 C ATOM 150 CD1 LEU A 11 -10.608 -2.058 -0.588 1.00 0.00 C ATOM 151 CD2 LEU A 11 -11.088 -1.975 1.876 1.00 0.00 C ATOM 0 H LEU A 11 -14.589 -0.950 -0.083 1.00 0.00 H new ATOM 0 HA LEU A 11 -13.108 -0.082 2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -12.529 -0.194 -0.756 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.367 0.391 0.417 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.523 -2.409 0.360 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.241 -3.074 -0.443 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.048 -1.970 -1.581 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.779 -1.356 -0.495 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.731 -3.002 1.954 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.259 -1.288 2.046 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.861 -1.802 2.624 1.00 0.00 H new ATOM 163 N LYS A 12 -13.162 2.302 0.050 1.00 0.00 N ATOM 164 CA LYS A 12 -13.090 3.756 -0.098 1.00 0.00 C ATOM 165 C LYS A 12 -12.870 4.473 1.212 1.00 0.00 C ATOM 166 O LYS A 12 -13.662 5.347 1.622 1.00 0.00 O ATOM 167 CB LYS A 12 -14.401 4.250 -0.782 1.00 0.00 C ATOM 168 CG LYS A 12 -14.291 4.335 -2.325 1.00 0.00 C ATOM 169 CD LYS A 12 -14.426 5.747 -2.903 1.00 0.00 C ATOM 170 CE LYS A 12 -13.205 6.052 -3.782 1.00 0.00 C ATOM 171 NZ LYS A 12 -13.656 6.419 -5.136 1.00 0.00 N ATOM 0 H LYS A 12 -12.886 1.799 -0.793 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.223 3.991 -0.716 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -15.216 3.576 -0.519 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -14.660 5.233 -0.388 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.329 3.924 -2.630 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -15.062 3.702 -2.765 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.341 5.826 -3.490 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.500 6.477 -2.097 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.624 6.866 -3.347 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.550 5.182 -3.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.830 6.626 -5.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.193 5.630 -5.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.264 7.261 -5.083 1.00 0.00 H new ATOM 185 N GLU A 13 -11.787 4.167 1.899 1.00 0.00 N ATOM 186 CA GLU A 13 -11.549 4.636 3.267 1.00 0.00 C ATOM 187 C GLU A 13 -10.384 3.893 3.877 1.00 0.00 C ATOM 188 O GLU A 13 -9.243 4.381 3.906 1.00 0.00 O ATOM 189 CB GLU A 13 -12.849 4.455 4.100 1.00 0.00 C ATOM 190 CG GLU A 13 -13.012 5.339 5.380 1.00 0.00 C ATOM 191 CD GLU A 13 -12.639 6.821 5.293 1.00 0.00 C ATOM 192 OE1 GLU A 13 -13.362 7.515 4.371 1.00 0.00 O ATOM 193 OE2 GLU A 13 -11.770 7.331 5.988 1.00 0.00 O ATOM 0 H GLU A 13 -11.037 3.583 1.529 1.00 0.00 H new ATOM 0 HA GLU A 13 -11.290 5.695 3.260 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -13.698 4.650 3.445 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -12.913 3.410 4.402 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -14.053 5.277 5.696 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -12.411 4.891 6.172 1.00 0.00 H new ATOM 200 N PHE A 14 -10.637 2.692 4.352 1.00 0.00 N ATOM 201 CA PHE A 14 -9.582 1.767 4.756 1.00 0.00 C ATOM 202 C PHE A 14 -8.450 1.622 3.761 1.00 0.00 C ATOM 203 O PHE A 14 -7.387 1.055 4.129 1.00 0.00 O ATOM 204 CB PHE A 14 -10.198 0.350 5.004 1.00 0.00 C ATOM 205 CG PHE A 14 -9.211 -0.824 5.090 1.00 0.00 C ATOM 206 CD1 PHE A 14 -8.480 -1.022 6.269 1.00 0.00 C ATOM 207 CD2 PHE A 14 -9.016 -1.687 4.009 1.00 0.00 C ATOM 208 CE1 PHE A 14 -7.528 -2.033 6.343 1.00 0.00 C ATOM 209 CE2 PHE A 14 -8.077 -2.711 4.092 1.00 0.00 C ATOM 210 CZ PHE A 14 -7.324 -2.877 5.254 1.00 0.00 C ATOM 0 H PHE A 14 -11.580 2.322 4.472 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.152 2.196 5.661 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -10.768 0.384 5.932 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -10.906 0.141 4.202 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.657 -0.387 7.124 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -9.595 -1.559 3.107 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.947 -2.164 7.244 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.931 -3.378 3.255 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.582 -3.660 5.309 1.00 0.00 H new ATOM 220 N GLY A 15 -8.562 2.103 2.542 1.00 0.00 N ATOM 221 CA GLY A 15 -7.439 2.128 1.602 1.00 0.00 C ATOM 222 C GLY A 15 -6.631 3.397 1.747 1.00 0.00 C ATOM 223 O GLY A 15 -5.392 3.386 1.735 1.00 0.00 O ATOM 0 H GLY A 15 -9.428 2.489 2.166 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.798 1.264 1.775 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.814 2.047 0.582 1.00 0.00 H new ATOM 227 N ASN A 16 -7.319 4.517 1.858 1.00 0.00 N ATOM 228 CA ASN A 16 -6.679 5.819 2.025 1.00 0.00 C ATOM 229 C ASN A 16 -5.638 5.786 3.119 1.00 0.00 C ATOM 230 O ASN A 16 -4.558 6.383 3.012 1.00 0.00 O ATOM 231 CB ASN A 16 -7.763 6.893 2.335 1.00 0.00 C ATOM 232 CG ASN A 16 -7.341 8.072 3.219 1.00 0.00 C ATOM 233 OD1 ASN A 16 -6.232 8.580 3.144 1.00 0.00 O ATOM 234 ND2 ASN A 16 -8.197 8.548 4.082 1.00 0.00 N ATOM 0 H ASN A 16 -8.338 4.556 1.836 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.168 6.076 1.097 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.125 7.292 1.388 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.606 6.395 2.814 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.936 9.332 4.680 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.127 8.136 4.158 1.00 0.00 H new ATOM 241 N THR A 17 -5.955 5.108 4.206 1.00 0.00 N ATOM 242 CA THR A 17 -5.109 5.115 5.397 1.00 0.00 C ATOM 243 C THR A 17 -3.834 4.339 5.163 1.00 0.00 C ATOM 244 O THR A 17 -2.777 4.632 5.736 1.00 0.00 O ATOM 245 CB THR A 17 -5.888 4.539 6.627 1.00 0.00 C ATOM 246 OG1 THR A 17 -7.061 5.304 6.876 1.00 0.00 O ATOM 247 CG2 THR A 17 -5.135 4.538 7.975 1.00 0.00 C ATOM 0 H THR A 17 -6.797 4.540 4.294 1.00 0.00 H new ATOM 0 HA THR A 17 -4.838 6.149 5.612 1.00 0.00 H new ATOM 0 HB THR A 17 -6.071 3.507 6.328 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.538 4.930 7.646 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.776 4.116 8.749 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.230 3.937 7.886 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.867 5.560 8.243 1.00 0.00 H new ATOM 255 N LEU A 18 -3.920 3.316 4.334 1.00 0.00 N ATOM 256 CA LEU A 18 -2.753 2.522 3.954 1.00 0.00 C ATOM 257 C LEU A 18 -1.802 3.297 3.071 1.00 0.00 C ATOM 258 O LEU A 18 -0.629 2.921 2.902 1.00 0.00 O ATOM 259 CB LEU A 18 -3.201 1.205 3.257 1.00 0.00 C ATOM 260 CG LEU A 18 -3.283 1.188 1.707 1.00 0.00 C ATOM 261 CD1 LEU A 18 -2.018 0.611 1.050 1.00 0.00 C ATOM 262 CD2 LEU A 18 -4.511 0.386 1.252 1.00 0.00 C ATOM 0 H LEU A 18 -4.792 3.008 3.904 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.212 2.274 4.867 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.514 0.416 3.563 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.184 0.940 3.646 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.372 2.226 1.385 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.133 0.624 -0.034 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.155 1.214 1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.869 -0.415 1.387 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.559 0.380 0.163 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.432 -0.638 1.617 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.415 0.846 1.653 1.00 0.00 H new ATOM 274 N GLU A 19 -2.276 4.370 2.468 1.00 0.00 N ATOM 275 CA GLU A 19 -1.412 5.285 1.723 1.00 0.00 C ATOM 276 C GLU A 19 -0.929 6.434 2.578 1.00 0.00 C ATOM 277 O GLU A 19 -0.711 7.556 2.093 1.00 0.00 O ATOM 278 CB GLU A 19 -2.205 5.804 0.489 1.00 0.00 C ATOM 279 CG GLU A 19 -1.377 6.368 -0.712 1.00 0.00 C ATOM 280 CD GLU A 19 -1.786 5.963 -2.130 1.00 0.00 C ATOM 281 OE1 GLU A 19 -1.526 4.659 -2.425 1.00 0.00 O ATOM 282 OE2 GLU A 19 -2.300 6.741 -2.923 1.00 0.00 O ATOM 0 H GLU A 19 -3.261 4.637 2.476 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.519 4.750 1.400 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.823 4.987 0.118 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.882 6.587 0.829 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.408 7.456 -0.655 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.338 6.071 -0.568 1.00 0.00 H new ATOM 289 N ASP A 20 -0.778 6.195 3.867 1.00 0.00 N ATOM 290 CA ASP A 20 -0.156 7.158 4.772 1.00 0.00 C ATOM 291 C ASP A 20 0.946 6.505 5.574 1.00 0.00 C ATOM 292 O ASP A 20 2.017 7.080 5.807 1.00 0.00 O ATOM 293 CB ASP A 20 -1.227 7.813 5.683 1.00 0.00 C ATOM 294 CG ASP A 20 -0.813 9.094 6.421 1.00 0.00 C ATOM 295 OD1 ASP A 20 -0.198 9.086 7.478 1.00 0.00 O ATOM 296 OD2 ASP A 20 -1.186 10.231 5.759 1.00 0.00 O ATOM 0 H ASP A 20 -1.080 5.333 4.320 1.00 0.00 H new ATOM 0 HA ASP A 20 0.303 7.951 4.181 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.101 8.039 5.072 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.538 7.078 6.425 1.00 0.00 H new ATOM 301 N LYS A 21 0.709 5.275 5.989 1.00 0.00 N ATOM 302 CA LYS A 21 1.731 4.457 6.637 1.00 0.00 C ATOM 303 C LYS A 21 2.661 3.829 5.625 1.00 0.00 C ATOM 304 O LYS A 21 3.824 3.519 5.919 1.00 0.00 O ATOM 305 CB LYS A 21 1.042 3.364 7.502 1.00 0.00 C ATOM 306 CG LYS A 21 -0.032 3.935 8.462 1.00 0.00 C ATOM 307 CD LYS A 21 -1.455 3.432 8.209 1.00 0.00 C ATOM 308 CE LYS A 21 -1.395 2.136 7.389 1.00 0.00 C ATOM 309 NZ LYS A 21 -2.368 1.170 7.929 1.00 0.00 N ATOM 0 H LYS A 21 -0.194 4.810 5.889 1.00 0.00 H new ATOM 0 HA LYS A 21 2.337 5.099 7.277 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.579 2.628 6.845 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.799 2.839 8.085 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.248 3.688 9.486 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.027 5.022 8.384 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.964 3.254 9.156 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.031 4.188 7.675 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.616 2.344 6.342 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.390 1.716 7.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.329 0.291 7.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.138 0.964 8.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.325 1.573 7.872 1.00 0.00 H new ATOM 323 N ALA A 22 2.162 3.601 4.425 1.00 0.00 N ATOM 324 CA ALA A 22 2.990 3.110 3.325 1.00 0.00 C ATOM 325 C ALA A 22 4.066 4.101 2.944 1.00 0.00 C ATOM 326 O ALA A 22 5.118 3.730 2.396 1.00 0.00 O ATOM 327 CB ALA A 22 2.052 2.779 2.151 1.00 0.00 C ATOM 0 H ALA A 22 1.183 3.747 4.180 1.00 0.00 H new ATOM 0 HA ALA A 22 3.527 2.212 3.629 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.638 2.409 1.310 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.338 2.015 2.460 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.514 3.678 1.850 1.00 0.00 H new ATOM 333 N ARG A 23 3.824 5.375 3.187 1.00 0.00 N ATOM 334 CA ARG A 23 4.743 6.433 2.773 1.00 0.00 C ATOM 335 C ARG A 23 6.052 6.349 3.523 1.00 0.00 C ATOM 336 O ARG A 23 7.142 6.375 2.929 1.00 0.00 O ATOM 337 CB ARG A 23 4.053 7.808 2.990 1.00 0.00 C ATOM 338 CG ARG A 23 3.584 8.522 1.690 1.00 0.00 C ATOM 339 CD ARG A 23 2.425 7.788 0.999 1.00 0.00 C ATOM 340 NE ARG A 23 2.339 8.239 -0.414 1.00 0.00 N ATOM 341 CZ ARG A 23 2.084 7.468 -1.463 1.00 0.00 C ATOM 342 NH1 ARG A 23 1.863 6.189 -1.398 1.00 0.00 N ATOM 343 NH2 ARG A 23 2.054 8.030 -2.621 1.00 0.00 N ATOM 0 H ARG A 23 2.992 5.710 3.673 1.00 0.00 H new ATOM 0 HA ARG A 23 4.981 6.312 1.716 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.190 7.665 3.640 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.744 8.465 3.518 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.274 9.539 1.930 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.424 8.600 0.999 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.584 6.710 1.041 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.488 7.993 1.517 1.00 0.00 H new ATOM 0 HE ARG A 23 2.490 9.232 -0.594 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.879 5.714 -0.496 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.673 5.660 -2.249 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.223 9.032 -2.706 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.861 7.473 -3.453 1.00 0.00 H new ATOM 357 N GLU A 24 5.978 6.272 4.838 1.00 0.00 N ATOM 358 CA GLU A 24 7.172 6.256 5.681 1.00 0.00 C ATOM 359 C GLU A 24 7.860 4.912 5.615 1.00 0.00 C ATOM 360 O GLU A 24 9.092 4.808 5.560 1.00 0.00 O ATOM 361 CB GLU A 24 6.755 6.606 7.137 1.00 0.00 C ATOM 362 CG GLU A 24 5.844 7.862 7.337 1.00 0.00 C ATOM 363 CD GLU A 24 4.935 7.913 8.567 1.00 0.00 C ATOM 364 OE1 GLU A 24 3.840 7.368 8.610 1.00 0.00 O ATOM 365 OE2 GLU A 24 5.460 8.619 9.607 1.00 0.00 O ATOM 0 H GLU A 24 5.100 6.219 5.354 1.00 0.00 H new ATOM 0 HA GLU A 24 7.886 6.997 5.322 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.238 5.743 7.557 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.663 6.750 7.723 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.490 8.740 7.365 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.213 7.959 6.454 1.00 0.00 H new ATOM 372 N LEU A 25 7.069 3.855 5.614 1.00 0.00 N ATOM 373 CA LEU A 25 7.576 2.502 5.397 1.00 0.00 C ATOM 374 C LEU A 25 8.283 2.374 4.067 1.00 0.00 C ATOM 375 O LEU A 25 9.152 1.507 3.881 1.00 0.00 O ATOM 376 CB LEU A 25 6.420 1.465 5.506 1.00 0.00 C ATOM 377 CG LEU A 25 6.422 0.256 4.532 1.00 0.00 C ATOM 378 CD1 LEU A 25 5.773 -0.963 5.203 1.00 0.00 C ATOM 379 CD2 LEU A 25 5.706 0.560 3.206 1.00 0.00 C ATOM 0 H LEU A 25 6.061 3.904 5.762 1.00 0.00 H new ATOM 0 HA LEU A 25 8.309 2.295 6.177 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.420 1.073 6.523 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.480 2.000 5.371 1.00 0.00 H new ATOM 0 HG LEU A 25 7.464 0.042 4.296 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.779 -1.805 4.511 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.333 -1.226 6.100 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.745 -0.724 5.474 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.739 -0.321 2.565 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.668 0.825 3.406 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.203 1.391 2.706 1.00 0.00 H new ATOM 391 N ILE A 26 7.915 3.202 3.108 1.00 0.00 N ATOM 392 CA ILE A 26 8.453 3.111 1.753 1.00 0.00 C ATOM 393 C ILE A 26 9.906 3.522 1.716 1.00 0.00 C ATOM 394 O ILE A 26 10.688 3.079 0.862 1.00 0.00 O ATOM 395 CB ILE A 26 7.581 3.949 0.731 1.00 0.00 C ATOM 396 CG1 ILE A 26 6.469 3.132 -0.002 1.00 0.00 C ATOM 397 CG2 ILE A 26 8.445 4.669 -0.351 1.00 0.00 C ATOM 398 CD1 ILE A 26 5.203 3.922 -0.394 1.00 0.00 C ATOM 0 H ILE A 26 7.239 3.954 3.239 1.00 0.00 H new ATOM 0 HA ILE A 26 8.401 2.068 1.442 1.00 0.00 H new ATOM 0 HB ILE A 26 7.093 4.683 1.373 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.899 2.699 -0.906 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.172 2.302 0.639 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.794 5.228 -1.024 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.139 5.355 0.135 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.006 3.928 -0.921 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.500 3.257 -0.896 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.738 4.332 0.502 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.475 4.736 -1.066 1.00 0.00 H new ATOM 410 N SER A 27 10.289 4.399 2.624 1.00 0.00 N ATOM 411 CA SER A 27 11.691 4.768 2.800 1.00 0.00 C ATOM 412 C SER A 27 12.493 3.607 3.340 1.00 0.00 C ATOM 413 O SER A 27 13.681 3.435 3.035 1.00 0.00 O ATOM 414 CB SER A 27 11.822 6.020 3.703 1.00 0.00 C ATOM 415 OG SER A 27 12.470 5.742 4.950 1.00 0.00 O ATOM 0 H SER A 27 9.648 4.875 3.258 1.00 0.00 H new ATOM 0 HA SER A 27 12.102 5.022 1.823 1.00 0.00 H new ATOM 0 HB2 SER A 27 12.383 6.788 3.171 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.830 6.427 3.898 1.00 0.00 H new ATOM 0 HG SER A 27 12.528 6.565 5.479 1.00 0.00 H new ATOM 421 N ARG A 28 11.848 2.774 4.134 1.00 0.00 N ATOM 422 CA ARG A 28 12.459 1.542 4.629 1.00 0.00 C ATOM 423 C ARG A 28 12.549 0.482 3.555 1.00 0.00 C ATOM 424 O ARG A 28 13.430 -0.394 3.583 1.00 0.00 O ATOM 425 CB ARG A 28 11.638 1.037 5.848 1.00 0.00 C ATOM 426 CG ARG A 28 11.834 -0.462 6.198 1.00 0.00 C ATOM 427 CD ARG A 28 10.637 -1.050 6.956 1.00 0.00 C ATOM 428 NE ARG A 28 10.937 -1.007 8.410 1.00 0.00 N ATOM 429 CZ ARG A 28 10.713 0.025 9.212 1.00 0.00 C ATOM 430 NH1 ARG A 28 10.198 1.155 8.828 1.00 0.00 N ATOM 431 NH2 ARG A 28 11.027 -0.109 10.452 1.00 0.00 N ATOM 0 H ARG A 28 10.892 2.925 4.456 1.00 0.00 H new ATOM 0 HA ARG A 28 13.484 1.754 4.935 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.905 1.635 6.719 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.580 1.213 5.652 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.992 -1.028 5.280 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.734 -0.576 6.802 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.733 -0.481 6.738 1.00 0.00 H new ATOM 0 HD3 ARG A 28 10.453 -2.076 6.637 1.00 0.00 H new ATOM 0 HE ARG A 28 11.350 -1.841 8.827 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.937 1.291 7.851 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.055 1.906 9.503 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.432 -0.985 10.784 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.871 0.660 11.103 1.00 0.00 H new ATOM 445 N ILE A 29 11.637 0.513 2.603 1.00 0.00 N ATOM 446 CA ILE A 29 11.517 -0.545 1.603 1.00 0.00 C ATOM 447 C ILE A 29 12.582 -0.410 0.541 1.00 0.00 C ATOM 448 O ILE A 29 13.147 -1.397 0.051 1.00 0.00 O ATOM 449 CB ILE A 29 10.063 -0.582 0.978 1.00 0.00 C ATOM 450 CG1 ILE A 29 9.023 -1.405 1.806 1.00 0.00 C ATOM 451 CG2 ILE A 29 10.046 -1.114 -0.488 1.00 0.00 C ATOM 452 CD1 ILE A 29 9.605 -2.447 2.784 1.00 0.00 C ATOM 0 H ILE A 29 10.958 1.267 2.496 1.00 0.00 H new ATOM 0 HA ILE A 29 11.675 -1.501 2.103 1.00 0.00 H new ATOM 0 HB ILE A 29 9.762 0.465 0.997 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.408 -0.707 2.374 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.361 -1.920 1.110 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.022 -1.116 -0.862 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.661 -0.469 -1.116 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.443 -2.129 -0.511 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.791 -2.955 3.301 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.194 -3.177 2.229 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.242 -1.946 3.513 1.00 0.00 H new ATOM 464 N LYS A 30 12.892 0.823 0.185 1.00 0.00 N ATOM 465 CA LYS A 30 13.847 1.101 -0.884 1.00 0.00 C ATOM 466 C LYS A 30 15.189 0.474 -0.583 1.00 0.00 C ATOM 467 O LYS A 30 15.903 -0.014 -1.468 1.00 0.00 O ATOM 468 CB LYS A 30 13.983 2.637 -1.073 1.00 0.00 C ATOM 469 CG LYS A 30 12.944 3.231 -2.056 1.00 0.00 C ATOM 470 CD LYS A 30 11.537 2.636 -1.943 1.00 0.00 C ATOM 471 CE LYS A 30 10.882 2.617 -3.330 1.00 0.00 C ATOM 472 NZ LYS A 30 9.422 2.478 -3.181 1.00 0.00 N ATOM 0 H LYS A 30 12.496 1.656 0.621 1.00 0.00 H new ATOM 0 HA LYS A 30 13.479 0.662 -1.811 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.876 3.125 -0.104 1.00 0.00 H new ATOM 0 HB3 LYS A 30 14.986 2.863 -1.435 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.882 4.307 -1.891 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.304 3.085 -3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.589 1.625 -1.539 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.935 3.226 -1.252 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.118 3.535 -3.868 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.279 1.791 -3.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.022 2.066 -4.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.213 1.856 -2.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.999 3.414 -3.015 1.00 0.00 H new ATOM 486 N GLN A 31 15.568 0.503 0.681 1.00 0.00 N ATOM 487 CA GLN A 31 16.902 0.091 1.113 1.00 0.00 C ATOM 488 C GLN A 31 16.946 -1.363 1.522 1.00 0.00 C ATOM 489 O GLN A 31 17.633 -1.734 2.491 1.00 0.00 O ATOM 490 CB GLN A 31 17.330 0.999 2.289 1.00 0.00 C ATOM 491 CG GLN A 31 18.822 1.469 2.290 1.00 0.00 C ATOM 492 CD GLN A 31 19.461 1.928 3.606 1.00 0.00 C ATOM 493 OE1 GLN A 31 20.548 1.501 3.962 1.00 0.00 O ATOM 494 NE2 GLN A 31 18.833 2.779 4.376 1.00 0.00 N ATOM 0 H GLN A 31 14.963 0.812 1.442 1.00 0.00 H new ATOM 0 HA GLN A 31 17.592 0.197 0.276 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.692 1.883 2.289 1.00 0.00 H new ATOM 0 HB3 GLN A 31 17.138 0.467 3.221 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.425 0.648 1.901 1.00 0.00 H new ATOM 0 HG3 GLN A 31 18.907 2.291 1.580 1.00 0.00 H new ATOM 0 HE21 GLN A 31 17.924 3.146 4.095 1.00 0.00 H new ATOM 0 HE22 GLN A 31 19.252 3.075 5.257 1.00 0.00 H new ATOM 503 N SER A 32 16.252 -2.216 0.791 1.00 0.00 N ATOM 504 CA SER A 32 16.258 -3.651 1.073 1.00 0.00 C ATOM 505 C SER A 32 15.336 -4.411 0.150 1.00 0.00 C ATOM 506 O SER A 32 14.556 -5.277 0.583 1.00 0.00 O ATOM 507 CB SER A 32 15.908 -3.912 2.562 1.00 0.00 C ATOM 508 OG SER A 32 14.868 -3.055 3.047 1.00 0.00 O ATOM 0 H SER A 32 15.674 -1.945 -0.005 1.00 0.00 H new ATOM 0 HA SER A 32 17.266 -4.022 0.887 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.601 -4.951 2.681 1.00 0.00 H new ATOM 0 HB3 SER A 32 16.801 -3.771 3.170 1.00 0.00 H new ATOM 0 HG SER A 32 14.686 -3.262 3.988 1.00 0.00 H new ATOM 514 N GLU A 33 15.414 -4.131 -1.137 1.00 0.00 N ATOM 515 CA GLU A 33 14.592 -4.823 -2.130 1.00 0.00 C ATOM 516 C GLU A 33 15.397 -5.356 -3.293 1.00 0.00 C ATOM 517 O GLU A 33 14.883 -5.506 -4.416 1.00 0.00 O ATOM 518 CB GLU A 33 13.503 -3.822 -2.620 1.00 0.00 C ATOM 519 CG GLU A 33 12.022 -4.134 -2.225 1.00 0.00 C ATOM 520 CD GLU A 33 10.925 -3.917 -3.269 1.00 0.00 C ATOM 521 OE1 GLU A 33 10.545 -2.615 -3.403 1.00 0.00 O ATOM 522 OE2 GLU A 33 10.434 -4.829 -3.921 1.00 0.00 O ATOM 0 H GLU A 33 16.040 -3.426 -1.528 1.00 0.00 H new ATOM 0 HA GLU A 33 14.138 -5.698 -1.665 1.00 0.00 H new ATOM 0 HB2 GLU A 33 13.755 -2.833 -2.236 1.00 0.00 H new ATOM 0 HB3 GLU A 33 13.559 -3.766 -3.707 1.00 0.00 H new ATOM 0 HG2 GLU A 33 11.976 -5.176 -1.908 1.00 0.00 H new ATOM 0 HG3 GLU A 33 11.776 -3.525 -1.355 1.00 0.00 H new ATOM 529 N LEU A 34 16.665 -5.643 -3.071 1.00 0.00 N ATOM 530 CA LEU A 34 17.492 -6.318 -4.068 1.00 0.00 C ATOM 531 C LEU A 34 18.200 -7.523 -3.497 1.00 0.00 C ATOM 532 O LEU A 34 18.269 -8.590 -4.134 1.00 0.00 O ATOM 533 CB LEU A 34 18.520 -5.325 -4.687 1.00 0.00 C ATOM 534 CG LEU A 34 19.286 -4.369 -3.733 1.00 0.00 C ATOM 535 CD1 LEU A 34 20.291 -3.525 -4.528 1.00 0.00 C ATOM 536 CD2 LEU A 34 18.349 -3.442 -2.941 1.00 0.00 C ATOM 0 H LEU A 34 17.153 -5.420 -2.204 1.00 0.00 H new ATOM 0 HA LEU A 34 16.826 -6.675 -4.853 1.00 0.00 H new ATOM 0 HB2 LEU A 34 19.259 -5.910 -5.235 1.00 0.00 H new ATOM 0 HB3 LEU A 34 17.992 -4.713 -5.418 1.00 0.00 H new ATOM 0 HG LEU A 34 19.809 -4.997 -3.012 1.00 0.00 H new ATOM 0 HD11 LEU A 34 20.823 -2.858 -3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 34 21.005 -4.182 -5.025 1.00 0.00 H new ATOM 0 HD13 LEU A 34 19.760 -2.935 -5.275 1.00 0.00 H new ATOM 0 HD21 LEU A 34 18.940 -2.797 -2.291 1.00 0.00 H new ATOM 0 HD22 LEU A 34 17.772 -2.829 -3.634 1.00 0.00 H new ATOM 0 HD23 LEU A 34 17.670 -4.042 -2.336 1.00 0.00 H new ATOM 548 N SER A 35 18.715 -7.400 -2.289 1.00 0.00 N ATOM 549 CA SER A 35 19.600 -8.424 -1.731 1.00 0.00 C ATOM 550 C SER A 35 20.790 -8.615 -2.650 1.00 0.00 C ATOM 551 O SER A 35 21.385 -9.693 -2.766 1.00 0.00 O ATOM 552 CB SER A 35 18.842 -9.749 -1.474 1.00 0.00 C ATOM 553 OG SER A 35 17.490 -9.545 -1.049 1.00 0.00 O ATOM 0 H SER A 35 18.541 -6.607 -1.671 1.00 0.00 H new ATOM 0 HA SER A 35 19.965 -8.090 -0.760 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.845 -10.346 -2.386 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.373 -10.324 -0.715 1.00 0.00 H new ATOM 0 HG SER A 35 17.059 -10.413 -0.903 1.00 0.00 H new ATOM 559 N ALA A 36 21.140 -7.548 -3.351 1.00 0.00 N ATOM 560 CA ALA A 36 22.144 -7.592 -4.413 1.00 0.00 C ATOM 561 C ALA A 36 23.530 -7.275 -3.903 1.00 0.00 C ATOM 562 O ALA A 36 24.442 -6.943 -4.681 1.00 0.00 O ATOM 563 CB ALA A 36 21.687 -6.611 -5.513 1.00 0.00 C ATOM 0 H ALA A 36 20.737 -6.623 -3.202 1.00 0.00 H new ATOM 0 HA ALA A 36 22.219 -8.601 -4.818 1.00 0.00 H new ATOM 0 HB1 ALA A 36 22.412 -6.614 -6.327 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.713 -6.919 -5.893 1.00 0.00 H new ATOM 0 HB3 ALA A 36 21.613 -5.606 -5.097 1.00 0.00 H new ATOM 569 N LYS A 37 23.738 -7.395 -2.606 1.00 0.00 N ATOM 570 CA LYS A 37 24.976 -6.951 -1.972 1.00 0.00 C ATOM 571 C LYS A 37 25.365 -5.571 -2.446 1.00 0.00 C ATOM 572 O LYS A 37 26.548 -5.204 -2.484 1.00 0.00 O ATOM 573 CB LYS A 37 26.107 -7.976 -2.263 1.00 0.00 C ATOM 574 CG LYS A 37 25.585 -9.372 -2.685 1.00 0.00 C ATOM 575 CD LYS A 37 26.302 -10.553 -2.024 1.00 0.00 C ATOM 576 CE LYS A 37 27.355 -11.112 -2.991 1.00 0.00 C ATOM 577 NZ LYS A 37 28.540 -11.542 -2.229 1.00 0.00 N ATOM 0 H LYS A 37 23.061 -7.800 -1.960 1.00 0.00 H new ATOM 0 HA LYS A 37 24.818 -6.894 -0.895 1.00 0.00 H new ATOM 0 HB2 LYS A 37 26.748 -7.583 -3.052 1.00 0.00 H new ATOM 0 HB3 LYS A 37 26.727 -8.083 -1.373 1.00 0.00 H new ATOM 0 HG2 LYS A 37 24.522 -9.433 -2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 37 25.679 -9.468 -3.767 1.00 0.00 H new ATOM 0 HD2 LYS A 37 26.777 -10.232 -1.097 1.00 0.00 H new ATOM 0 HD3 LYS A 37 25.583 -11.329 -1.762 1.00 0.00 H new ATOM 0 HE2 LYS A 37 26.943 -11.953 -3.548 1.00 0.00 H new ATOM 0 HE3 LYS A 37 27.634 -10.352 -3.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 29.254 -11.921 -2.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 28.937 -10.729 -1.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 28.267 -12.280 -1.549 1.00 0.00 H new ATOM 591 N MET A 38 24.380 -4.786 -2.842 1.00 0.00 N ATOM 592 CA MET A 38 24.629 -3.491 -3.471 1.00 0.00 C ATOM 593 C MET A 38 24.793 -2.406 -2.434 1.00 0.00 C ATOM 594 O MET A 38 25.588 -1.430 -2.602 1.00 0.00 O ATOM 595 CB MET A 38 23.470 -3.153 -4.450 1.00 0.00 C ATOM 596 CG MET A 38 23.891 -2.810 -5.895 1.00 0.00 C ATOM 597 SD MET A 38 23.674 -1.048 -6.193 1.00 0.00 S ATOM 598 CE MET A 38 22.648 -1.150 -7.665 1.00 0.00 C ATOM 599 OXT MET A 38 24.090 -2.528 -1.384 1.00 0.00 O ATOM 0 H MET A 38 23.392 -5.020 -2.741 1.00 0.00 H new ATOM 0 HA MET A 38 25.561 -3.548 -4.034 1.00 0.00 H new ATOM 0 HB2 MET A 38 22.787 -4.002 -4.482 1.00 0.00 H new ATOM 0 HB3 MET A 38 22.911 -2.310 -4.044 1.00 0.00 H new ATOM 0 HG2 MET A 38 24.932 -3.090 -6.056 1.00 0.00 H new ATOM 0 HG3 MET A 38 23.294 -3.384 -6.603 1.00 0.00 H new ATOM 0 HE1 MET A 38 22.403 -0.145 -8.008 1.00 0.00 H new ATOM 0 HE2 MET A 38 23.189 -1.680 -8.449 1.00 0.00 H new ATOM 0 HE3 MET A 38 21.729 -1.687 -7.431 1.00 0.00 H new TER 609 MET A 38