USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 245 hydrogens (14 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 NoAdj-H: A 7 CSU H2 : A 7 CSU N : A 6 THR C :(H bumps) USER MOD Set 1.1: A 17 HIS : no HE2:sc= 1.11 K(o=1.6,f=-6.6!) USER MOD Set 1.2: A 20 GLN : amide:sc= 0.531 X(o=1.6,f=1.9) USER MOD Set 2.1: A 3 ASN : amide:sc= 0.335 K(o=2,f=1.1) USER MOD Set 2.2: A 5 SER OG : rot 171:sc= 0.871 USER MOD Set 2.3: A 6 THR OG1 : rot 180:sc= 0.836 USER MOD Single : A 1 CSU OD2 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 60:sc= 0.153 USER MOD Single : A 7 CSU OD2 : rot 180:sc= -0.294 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 1 K(o=1,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -69:sc= 1.08 USER MOD Single : A 22 TYR OH : rot 30:sc= 0 USER MOD Single : A 25 THR OG1 : rot 58:sc= 0.636 USER MOD Single : A 26 ASN : amide:sc= -0.333 X(o=-0.33,f=-0.33) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.194 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.122 USER MOD ----------------------------------------------------------------- HETATM 1 N CSU A 1 -14.250 -6.849 -10.723 1.00 1.00 N HETATM 2 CA CSU A 1 -14.443 -7.469 -9.423 1.00 1.00 C HETATM 3 CB CSU A 1 -13.371 -6.985 -8.438 1.00 1.00 C HETATM 4 SG CSU A 1 -13.789 -5.327 -7.839 1.00 1.00 S HETATM 5 S CSU A 1 -12.193 -5.072 -6.607 1.00 1.00 S HETATM 6 C CSU A 1 -15.851 -7.135 -8.928 1.00 1.00 C HETATM 7 O CSU A 1 -16.533 -6.312 -9.540 1.00 1.00 O HETATM 8 OD1 CSU A 1 -12.304 -5.980 -5.479 1.00 1.00 O HETATM 9 OD2 CSU A 1 -10.984 -5.011 -7.405 1.00 1.00 O HETATM 10 OD3 CSU A 1 -12.475 -3.677 -6.120 1.00 1.00 O HETATM 0 HD2 CSU A 1 -10.210 -4.887 -6.817 1.00 1.00 H new HETATM 0 HB3 CSU A 1 -13.297 -7.677 -7.599 1.00 1.00 H new HETATM 0 HB2 CSU A 1 -12.396 -6.970 -8.926 1.00 1.00 H new HETATM 0 HA CSU A 1 -14.343 -8.551 -9.503 1.00 1.00 H new HETATM 0 H2 CSU A 1 -14.884 -7.068 -11.492 1.00 1.00 H new HETATM 0 H CSU A 1 -13.481 -6.195 -10.867 1.00 1.00 H new ATOM 18 N SER A 2 -16.293 -7.773 -7.841 1.00 1.00 N ATOM 19 CA SER A 2 -17.614 -7.532 -7.281 1.00 1.00 C ATOM 20 C SER A 2 -17.659 -7.986 -5.823 1.00 1.00 C ATOM 21 O SER A 2 -18.537 -8.761 -5.450 1.00 1.00 O ATOM 22 CB SER A 2 -18.672 -8.249 -8.133 1.00 1.00 C ATOM 23 OG SER A 2 -18.434 -9.643 -8.124 1.00 1.00 O ATOM 0 H SER A 2 -15.745 -8.466 -7.331 1.00 1.00 H new ATOM 0 HA SER A 2 -17.832 -6.464 -7.298 1.00 1.00 H new ATOM 0 HB2 SER A 2 -19.668 -8.039 -7.744 1.00 1.00 H new ATOM 0 HB3 SER A 2 -18.644 -7.873 -9.156 1.00 1.00 H new ATOM 0 HG SER A 2 -18.473 -9.976 -7.203 1.00 1.00 H new ATOM 29 N ASN A 3 -16.713 -7.522 -5.000 1.00 1.00 N ATOM 30 CA ASN A 3 -16.745 -7.755 -3.561 1.00 1.00 C ATOM 31 C ASN A 3 -15.789 -6.804 -2.845 1.00 1.00 C ATOM 32 O ASN A 3 -14.617 -6.707 -3.209 1.00 1.00 O ATOM 33 CB ASN A 3 -16.388 -9.206 -3.212 1.00 1.00 C ATOM 34 CG ASN A 3 -16.326 -9.374 -1.698 1.00 1.00 C ATOM 35 OD1 ASN A 3 -17.075 -8.735 -0.966 1.00 1.00 O ATOM 36 ND2 ASN A 3 -15.393 -10.168 -1.197 1.00 1.00 N ATOM 0 H ASN A 3 -15.910 -6.978 -5.315 1.00 1.00 H new ATOM 0 HA ASN A 3 -17.765 -7.566 -3.225 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -17.131 -9.884 -3.632 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -15.428 -9.471 -3.656 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -15.287 -10.256 -0.186 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -14.780 -10.691 -1.822 1.00 1.00 H new ATOM 43 N LEU A 4 -16.288 -6.139 -1.801 1.00 1.00 N ATOM 44 CA LEU A 4 -15.513 -5.234 -0.970 1.00 1.00 C ATOM 45 C LEU A 4 -14.331 -5.951 -0.322 1.00 1.00 C ATOM 46 O LEU A 4 -13.236 -5.399 -0.329 1.00 1.00 O ATOM 47 CB LEU A 4 -16.407 -4.570 0.091 1.00 1.00 C ATOM 48 CG LEU A 4 -17.041 -3.239 -0.354 1.00 1.00 C ATOM 49 CD1 LEU A 4 -16.001 -2.111 -0.436 1.00 1.00 C ATOM 50 CD2 LEU A 4 -17.804 -3.357 -1.679 1.00 1.00 C ATOM 0 H LEU A 4 -17.262 -6.221 -1.509 1.00 1.00 H new ATOM 0 HA LEU A 4 -15.110 -4.451 -1.612 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -17.202 -5.264 0.364 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -15.815 -4.394 0.989 1.00 1.00 H new ATOM 0 HG LEU A 4 -17.767 -2.985 0.418 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -16.488 -1.189 -0.753 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -15.547 -1.963 0.544 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -15.229 -2.380 -1.157 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -18.229 -2.388 -1.942 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -17.121 -3.679 -2.465 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -18.606 -4.088 -1.573 1.00 1.00 H new ATOM 62 N SER A 5 -14.518 -7.153 0.240 1.00 1.00 N ATOM 63 CA SER A 5 -13.424 -7.845 0.918 1.00 1.00 C ATOM 64 C SER A 5 -12.271 -8.067 -0.064 1.00 1.00 C ATOM 65 O SER A 5 -11.139 -7.654 0.175 1.00 1.00 O ATOM 66 CB SER A 5 -13.895 -9.174 1.534 1.00 1.00 C ATOM 67 OG SER A 5 -15.301 -9.315 1.438 1.00 1.00 O ATOM 0 H SER A 5 -15.405 -7.657 0.237 1.00 1.00 H new ATOM 0 HA SER A 5 -13.073 -7.221 1.740 1.00 1.00 H new ATOM 0 HB2 SER A 5 -13.408 -10.006 1.025 1.00 1.00 H new ATOM 0 HB3 SER A 5 -13.593 -9.220 2.580 1.00 1.00 H new ATOM 0 HG SER A 5 -15.557 -10.223 1.702 1.00 1.00 H new ATOM 73 N THR A 6 -12.581 -8.707 -1.192 1.00 1.00 N ATOM 74 CA THR A 6 -11.629 -8.992 -2.247 1.00 1.00 C ATOM 75 C THR A 6 -10.963 -7.694 -2.713 1.00 1.00 C ATOM 76 O THR A 6 -9.740 -7.631 -2.804 1.00 1.00 O ATOM 77 CB THR A 6 -12.364 -9.727 -3.376 1.00 1.00 C ATOM 78 OG1 THR A 6 -13.186 -10.732 -2.802 1.00 1.00 O ATOM 79 CG2 THR A 6 -11.387 -10.368 -4.363 1.00 1.00 C ATOM 0 H THR A 6 -13.522 -9.045 -1.394 1.00 1.00 H new ATOM 0 HA THR A 6 -10.827 -9.639 -1.890 1.00 1.00 H new ATOM 0 HB THR A 6 -12.965 -9.004 -3.928 1.00 1.00 H new ATOM 0 HG1 THR A 6 -13.664 -11.209 -3.512 1.00 1.00 H new ATOM 0 HG21 THR A 6 -11.945 -10.879 -5.148 1.00 1.00 H new ATOM 0 HG22 THR A 6 -10.760 -9.595 -4.808 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.759 -11.087 -3.838 1.00 1.00 H new HETATM 87 N CSU A 7 -11.756 -6.654 -2.988 1.00 1.00 N HETATM 88 CA CSU A 7 -11.230 -5.365 -3.419 1.00 1.00 C HETATM 89 CB CSU A 7 -12.376 -4.387 -3.682 1.00 1.00 C HETATM 90 SG CSU A 7 -11.663 -2.785 -4.131 1.00 1.00 S HETATM 91 S CSU A 7 -13.407 -1.779 -4.408 1.00 1.00 S HETATM 92 C CSU A 7 -10.243 -4.788 -2.402 1.00 1.00 C HETATM 93 O CSU A 7 -9.110 -4.467 -2.758 1.00 1.00 O HETATM 94 OD1 CSU A 7 -14.082 -2.297 -5.585 1.00 1.00 O HETATM 95 OD2 CSU A 7 -14.095 -1.667 -3.137 1.00 1.00 O HETATM 96 OD3 CSU A 7 -12.858 -0.418 -4.739 1.00 1.00 O HETATM 0 HD2 CSU A 7 -14.937 -1.182 -3.263 1.00 1.00 H new HETATM 0 HB3 CSU A 7 -13.014 -4.757 -4.484 1.00 1.00 H new HETATM 0 HB2 CSU A 7 -13.003 -4.289 -2.796 1.00 1.00 H new HETATM 0 HA CSU A 7 -10.682 -5.521 -4.348 1.00 1.00 H new HETATM 0 H CSU A 7 -12.763 -6.791 -2.903 1.00 1.00 H new ATOM 102 N VAL A 8 -10.656 -4.642 -1.139 1.00 1.00 N ATOM 103 CA VAL A 8 -9.829 -3.990 -0.134 1.00 1.00 C ATOM 104 C VAL A 8 -8.582 -4.823 0.165 1.00 1.00 C ATOM 105 O VAL A 8 -7.489 -4.272 0.242 1.00 1.00 O ATOM 106 CB VAL A 8 -10.643 -3.597 1.114 1.00 1.00 C ATOM 107 CG1 VAL A 8 -10.950 -4.766 2.057 1.00 1.00 C ATOM 108 CG2 VAL A 8 -9.910 -2.507 1.908 1.00 1.00 C ATOM 0 H VAL A 8 -11.559 -4.968 -0.794 1.00 1.00 H new ATOM 0 HA VAL A 8 -9.469 -3.044 -0.538 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.597 -3.233 0.732 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.525 -4.405 2.909 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.527 -5.522 1.524 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -10.016 -5.204 2.409 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.497 -2.240 2.787 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -8.935 -2.879 2.223 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.776 -1.627 1.279 1.00 1.00 H new ATOM 118 N LEU A 9 -8.713 -6.147 0.294 1.00 1.00 N ATOM 119 CA LEU A 9 -7.558 -7.020 0.474 1.00 1.00 C ATOM 120 C LEU A 9 -6.617 -6.892 -0.727 1.00 1.00 C ATOM 121 O LEU A 9 -5.407 -6.728 -0.560 1.00 1.00 O ATOM 122 CB LEU A 9 -8.009 -8.475 0.668 1.00 1.00 C ATOM 123 CG LEU A 9 -8.756 -8.715 1.992 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.433 -10.089 1.950 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.812 -8.660 3.200 1.00 1.00 C ATOM 0 H LEU A 9 -9.609 -6.634 0.277 1.00 1.00 H new ATOM 0 HA LEU A 9 -7.018 -6.715 1.370 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.656 -8.760 -0.162 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -7.136 -9.126 0.630 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.496 -7.923 2.105 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -9.963 -10.262 2.887 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -10.140 -10.121 1.121 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.678 -10.863 1.812 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -8.380 -8.834 4.114 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -7.045 -9.427 3.097 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -7.340 -7.679 3.248 1.00 1.00 H new ATOM 137 N GLY A 10 -7.179 -6.950 -1.937 1.00 1.00 N ATOM 138 CA GLY A 10 -6.450 -6.772 -3.181 1.00 1.00 C ATOM 139 C GLY A 10 -5.653 -5.471 -3.167 1.00 1.00 C ATOM 140 O GLY A 10 -4.457 -5.476 -3.469 1.00 1.00 O ATOM 0 H GLY A 10 -8.174 -7.126 -2.075 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.775 -7.614 -3.335 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -7.148 -6.766 -4.018 1.00 1.00 H new ATOM 144 N LYS A 11 -6.309 -4.357 -2.820 1.00 1.00 N ATOM 145 CA LYS A 11 -5.623 -3.091 -2.623 1.00 1.00 C ATOM 146 C LYS A 11 -4.517 -3.267 -1.592 1.00 1.00 C ATOM 147 O LYS A 11 -3.352 -3.204 -1.959 1.00 1.00 O ATOM 148 CB LYS A 11 -6.571 -1.969 -2.180 1.00 1.00 C ATOM 149 CG LYS A 11 -7.357 -1.351 -3.340 1.00 1.00 C ATOM 150 CD LYS A 11 -7.795 0.057 -2.913 1.00 1.00 C ATOM 151 CE LYS A 11 -8.496 0.800 -4.055 1.00 1.00 C ATOM 152 NZ LYS A 11 -8.723 2.219 -3.711 1.00 1.00 N ATOM 0 H LYS A 11 -7.317 -4.315 -2.671 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.202 -2.795 -3.584 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.272 -2.363 -1.444 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -5.994 -1.189 -1.684 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -6.740 -1.303 -4.237 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -8.225 -1.964 -3.583 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.467 -0.014 -2.058 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -6.924 0.627 -2.588 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -7.891 0.735 -4.960 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -9.450 0.319 -4.274 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -9.199 2.696 -4.503 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -9.320 2.279 -2.861 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -7.810 2.682 -3.526 1.00 1.00 H new ATOM 166 N LEU A 12 -4.871 -3.488 -0.323 1.00 1.00 N ATOM 167 CA LEU A 12 -3.935 -3.520 0.794 1.00 1.00 C ATOM 168 C LEU A 12 -2.691 -4.339 0.456 1.00 1.00 C ATOM 169 O LEU A 12 -1.579 -3.862 0.652 1.00 1.00 O ATOM 170 CB LEU A 12 -4.623 -4.061 2.056 1.00 1.00 C ATOM 171 CG LEU A 12 -5.652 -3.089 2.661 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.496 -3.836 3.699 1.00 1.00 C ATOM 173 CD2 LEU A 12 -4.980 -1.886 3.337 1.00 1.00 C ATOM 0 H LEU A 12 -5.838 -3.653 -0.042 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.610 -2.498 0.990 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -5.121 -5.000 1.814 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -3.864 -4.286 2.805 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.274 -2.713 1.849 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -7.227 -3.154 4.132 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -7.014 -4.666 3.218 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -5.848 -4.221 4.486 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.744 -1.227 3.750 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.330 -2.236 4.139 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.388 -1.340 2.603 1.00 1.00 H new ATOM 185 N SER A 13 -2.869 -5.547 -0.083 1.00 1.00 N ATOM 186 CA SER A 13 -1.766 -6.401 -0.501 1.00 1.00 C ATOM 187 C SER A 13 -0.817 -5.654 -1.451 1.00 1.00 C ATOM 188 O SER A 13 0.380 -5.529 -1.187 1.00 1.00 O ATOM 189 CB SER A 13 -2.339 -7.676 -1.138 1.00 1.00 C ATOM 190 OG SER A 13 -1.319 -8.616 -1.419 1.00 1.00 O ATOM 0 H SER A 13 -3.789 -5.958 -0.241 1.00 1.00 H new ATOM 0 HA SER A 13 -1.169 -6.683 0.367 1.00 1.00 H new ATOM 0 HB2 SER A 13 -3.072 -8.122 -0.466 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.864 -7.420 -2.058 1.00 1.00 H new ATOM 0 HG SER A 13 -1.714 -9.417 -1.822 1.00 1.00 H new ATOM 196 N GLN A 14 -1.341 -5.165 -2.578 1.00 1.00 N ATOM 197 CA GLN A 14 -0.528 -4.484 -3.578 1.00 1.00 C ATOM 198 C GLN A 14 0.089 -3.212 -2.997 1.00 1.00 C ATOM 199 O GLN A 14 1.269 -2.939 -3.194 1.00 1.00 O ATOM 200 CB GLN A 14 -1.394 -4.150 -4.796 1.00 1.00 C ATOM 201 CG GLN A 14 -1.803 -5.415 -5.559 1.00 1.00 C ATOM 202 CD GLN A 14 -2.834 -5.084 -6.629 1.00 1.00 C ATOM 203 OE1 GLN A 14 -2.510 -4.980 -7.807 1.00 1.00 O ATOM 204 NE2 GLN A 14 -4.082 -4.895 -6.215 1.00 1.00 N ATOM 0 H GLN A 14 -2.330 -5.231 -2.818 1.00 1.00 H new ATOM 0 HA GLN A 14 0.285 -5.143 -3.884 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -2.287 -3.614 -4.473 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.846 -3.484 -5.462 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -0.925 -5.868 -6.020 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -2.213 -6.148 -4.865 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -4.311 -4.991 -5.226 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -4.811 -4.654 -6.886 1.00 1.00 H new ATOM 213 N GLU A 15 -0.730 -2.431 -2.302 1.00 1.00 N ATOM 214 CA GLU A 15 -0.433 -1.118 -1.766 1.00 1.00 C ATOM 215 C GLU A 15 0.694 -1.226 -0.734 1.00 1.00 C ATOM 216 O GLU A 15 1.718 -0.556 -0.863 1.00 1.00 O ATOM 217 CB GLU A 15 -1.750 -0.543 -1.217 1.00 1.00 C ATOM 218 CG GLU A 15 -1.809 0.985 -1.138 1.00 1.00 C ATOM 219 CD GLU A 15 -3.248 1.441 -0.897 1.00 1.00 C ATOM 220 OE1 GLU A 15 -4.063 1.275 -1.835 1.00 1.00 O ATOM 221 OE2 GLU A 15 -3.515 1.919 0.224 1.00 1.00 O ATOM 0 H GLU A 15 -1.683 -2.723 -2.086 1.00 1.00 H new ATOM 0 HA GLU A 15 -0.060 -0.428 -2.523 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.570 -0.891 -1.845 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -1.918 -0.950 -0.220 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -1.166 1.341 -0.333 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -1.431 1.420 -2.063 1.00 1.00 H new ATOM 228 N LEU A 16 0.556 -2.116 0.254 1.00 1.00 N ATOM 229 CA LEU A 16 1.612 -2.349 1.229 1.00 1.00 C ATOM 230 C LEU A 16 2.847 -2.931 0.542 1.00 1.00 C ATOM 231 O LEU A 16 3.970 -2.543 0.864 1.00 1.00 O ATOM 232 CB LEU A 16 1.117 -3.155 2.447 1.00 1.00 C ATOM 233 CG LEU A 16 0.996 -4.682 2.278 1.00 1.00 C ATOM 234 CD1 LEU A 16 2.310 -5.414 2.595 1.00 1.00 C ATOM 235 CD2 LEU A 16 -0.071 -5.219 3.242 1.00 1.00 C ATOM 0 H LEU A 16 -0.279 -2.684 0.395 1.00 1.00 H new ATOM 0 HA LEU A 16 1.918 -1.393 1.653 1.00 1.00 H new ATOM 0 HB2 LEU A 16 1.793 -2.960 3.279 1.00 1.00 H new ATOM 0 HB3 LEU A 16 0.139 -2.768 2.734 1.00 1.00 H new ATOM 0 HG LEU A 16 0.733 -4.864 1.236 1.00 1.00 H new ATOM 0 HD11 LEU A 16 2.171 -6.487 2.461 1.00 1.00 H new ATOM 0 HD12 LEU A 16 3.093 -5.063 1.923 1.00 1.00 H new ATOM 0 HD13 LEU A 16 2.599 -5.212 3.626 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.158 -6.299 3.124 1.00 1.00 H new ATOM 0 HD22 LEU A 16 0.216 -4.988 4.268 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -1.030 -4.751 3.020 1.00 1.00 H new ATOM 247 N HIS A 17 2.662 -3.843 -0.424 1.00 1.00 N ATOM 248 CA HIS A 17 3.797 -4.408 -1.140 1.00 1.00 C ATOM 249 C HIS A 17 4.581 -3.322 -1.887 1.00 1.00 C ATOM 250 O HIS A 17 5.812 -3.350 -1.909 1.00 1.00 O ATOM 251 CB HIS A 17 3.378 -5.542 -2.078 1.00 1.00 C ATOM 252 CG HIS A 17 4.583 -6.170 -2.736 1.00 1.00 C ATOM 253 ND1 HIS A 17 5.689 -6.667 -2.069 1.00 1.00 N ATOM 254 CD2 HIS A 17 4.869 -6.147 -4.073 1.00 1.00 C ATOM 255 CE1 HIS A 17 6.628 -6.953 -2.989 1.00 1.00 C ATOM 256 NE2 HIS A 17 6.149 -6.650 -4.213 1.00 1.00 N ATOM 0 H HIS A 17 1.751 -4.195 -0.718 1.00 1.00 H new ATOM 0 HA HIS A 17 4.462 -4.843 -0.394 1.00 1.00 H new ATOM 0 HB2 HIS A 17 2.829 -6.299 -1.518 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.701 -5.157 -2.841 1.00 1.00 H new ATOM 0 HD1 HIS A 17 5.777 -6.794 -1.061 1.00 1.00 H new ATOM 0 HD2 HIS A 17 4.221 -5.803 -4.865 1.00 1.00 H new ATOM 0 HE1 HIS A 17 7.607 -7.359 -2.781 1.00 1.00 H new ATOM 264 N LYS A 18 3.876 -2.372 -2.504 1.00 1.00 N ATOM 265 CA LYS A 18 4.492 -1.198 -3.098 1.00 1.00 C ATOM 266 C LYS A 18 5.200 -0.395 -2.008 1.00 1.00 C ATOM 267 O LYS A 18 6.384 -0.113 -2.141 1.00 1.00 O ATOM 268 CB LYS A 18 3.446 -0.360 -3.844 1.00 1.00 C ATOM 269 CG LYS A 18 3.024 -1.039 -5.153 1.00 1.00 C ATOM 270 CD LYS A 18 1.762 -0.357 -5.701 1.00 1.00 C ATOM 271 CE LYS A 18 1.278 -0.973 -7.022 1.00 1.00 C ATOM 272 NZ LYS A 18 2.204 -0.708 -8.145 1.00 1.00 N ATOM 0 H LYS A 18 2.861 -2.401 -2.603 1.00 1.00 H new ATOM 0 HA LYS A 18 5.236 -1.503 -3.834 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.572 -0.214 -3.209 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.853 0.628 -4.058 1.00 1.00 H new ATOM 0 HG2 LYS A 18 3.830 -0.976 -5.884 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.832 -2.098 -4.980 1.00 1.00 H new ATOM 0 HD2 LYS A 18 0.966 -0.427 -4.960 1.00 1.00 H new ATOM 0 HD3 LYS A 18 1.964 0.703 -5.853 1.00 1.00 H new ATOM 0 HE2 LYS A 18 1.164 -2.050 -6.896 1.00 1.00 H new ATOM 0 HE3 LYS A 18 0.293 -0.574 -7.266 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 1.832 -1.145 -9.012 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.295 0.318 -8.285 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 3.138 -1.111 -7.928 1.00 1.00 H new ATOM 286 N LEU A 19 4.501 -0.051 -0.921 1.00 1.00 N ATOM 287 CA LEU A 19 5.061 0.742 0.171 1.00 1.00 C ATOM 288 C LEU A 19 6.411 0.182 0.633 1.00 1.00 C ATOM 289 O LEU A 19 7.413 0.896 0.644 1.00 1.00 O ATOM 290 CB LEU A 19 4.056 0.841 1.327 1.00 1.00 C ATOM 291 CG LEU A 19 4.551 1.679 2.519 1.00 1.00 C ATOM 292 CD1 LEU A 19 4.870 3.125 2.123 1.00 1.00 C ATOM 293 CD2 LEU A 19 3.474 1.676 3.610 1.00 1.00 C ATOM 0 H LEU A 19 3.527 -0.317 -0.776 1.00 1.00 H new ATOM 0 HA LEU A 19 5.249 1.751 -0.196 1.00 1.00 H new ATOM 0 HB2 LEU A 19 3.129 1.274 0.952 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.820 -0.164 1.676 1.00 1.00 H new ATOM 0 HG LEU A 19 5.475 1.230 2.883 1.00 1.00 H new ATOM 0 HD11 LEU A 19 5.215 3.674 2.999 1.00 1.00 H new ATOM 0 HD12 LEU A 19 5.649 3.130 1.361 1.00 1.00 H new ATOM 0 HD13 LEU A 19 3.973 3.600 1.727 1.00 1.00 H new ATOM 0 HD21 LEU A 19 3.815 2.267 4.460 1.00 1.00 H new ATOM 0 HD22 LEU A 19 2.554 2.106 3.214 1.00 1.00 H new ATOM 0 HD23 LEU A 19 3.286 0.652 3.933 1.00 1.00 H new ATOM 305 N GLN A 20 6.464 -1.109 0.977 1.00 1.00 N ATOM 306 CA GLN A 20 7.703 -1.727 1.449 1.00 1.00 C ATOM 307 C GLN A 20 8.816 -1.744 0.384 1.00 1.00 C ATOM 308 O GLN A 20 9.958 -2.048 0.720 1.00 1.00 O ATOM 309 CB GLN A 20 7.434 -3.123 2.037 1.00 1.00 C ATOM 310 CG GLN A 20 7.011 -4.118 0.952 1.00 1.00 C ATOM 311 CD GLN A 20 6.651 -5.519 1.437 1.00 1.00 C ATOM 312 OE1 GLN A 20 6.310 -6.373 0.620 1.00 1.00 O ATOM 313 NE2 GLN A 20 6.710 -5.787 2.738 1.00 1.00 N ATOM 0 H GLN A 20 5.666 -1.742 0.937 1.00 1.00 H new ATOM 0 HA GLN A 20 8.084 -1.096 2.252 1.00 1.00 H new ATOM 0 HB2 GLN A 20 8.332 -3.488 2.536 1.00 1.00 H new ATOM 0 HB3 GLN A 20 6.653 -3.055 2.794 1.00 1.00 H new ATOM 0 HG2 GLN A 20 6.152 -3.706 0.423 1.00 1.00 H new ATOM 0 HG3 GLN A 20 7.821 -4.202 0.228 1.00 1.00 H new ATOM 0 HE21 GLN A 20 6.996 -5.062 3.396 1.00 1.00 H new ATOM 0 HE22 GLN A 20 6.470 -6.718 3.078 1.00 1.00 H new ATOM 322 N THR A 21 8.505 -1.442 -0.884 1.00 1.00 N ATOM 323 CA THR A 21 9.486 -1.294 -1.954 1.00 1.00 C ATOM 324 C THR A 21 9.433 0.116 -2.566 1.00 1.00 C ATOM 325 O THR A 21 9.866 0.308 -3.701 1.00 1.00 O ATOM 326 CB THR A 21 9.275 -2.398 -3.009 1.00 1.00 C ATOM 327 OG1 THR A 21 7.925 -2.485 -3.427 1.00 1.00 O ATOM 328 CG2 THR A 21 9.705 -3.768 -2.478 1.00 1.00 C ATOM 0 H THR A 21 7.545 -1.292 -1.195 1.00 1.00 H new ATOM 0 HA THR A 21 10.487 -1.412 -1.540 1.00 1.00 H new ATOM 0 HB THR A 21 9.895 -2.120 -3.861 1.00 1.00 H new ATOM 0 HG1 THR A 21 7.376 -2.826 -2.690 1.00 1.00 H new ATOM 0 HG21 THR A 21 9.543 -4.523 -3.247 1.00 1.00 H new ATOM 0 HG22 THR A 21 10.762 -3.740 -2.214 1.00 1.00 H new ATOM 0 HG23 THR A 21 9.117 -4.017 -1.595 1.00 1.00 H new ATOM 336 N TYR A 22 8.917 1.115 -1.837 1.00 1.00 N ATOM 337 CA TYR A 22 8.750 2.450 -2.397 1.00 1.00 C ATOM 338 C TYR A 22 10.110 3.095 -2.702 1.00 1.00 C ATOM 339 O TYR A 22 11.091 2.806 -2.014 1.00 1.00 O ATOM 340 CB TYR A 22 7.875 3.327 -1.479 1.00 1.00 C ATOM 341 CG TYR A 22 8.559 4.053 -0.326 1.00 1.00 C ATOM 342 CD1 TYR A 22 9.514 3.410 0.486 1.00 1.00 C ATOM 343 CD2 TYR A 22 8.240 5.403 -0.075 1.00 1.00 C ATOM 344 CE1 TYR A 22 10.250 4.148 1.431 1.00 1.00 C ATOM 345 CE2 TYR A 22 8.955 6.131 0.891 1.00 1.00 C ATOM 346 CZ TYR A 22 9.993 5.518 1.605 1.00 1.00 C ATOM 347 OH TYR A 22 10.770 6.272 2.435 1.00 1.00 O ATOM 0 H TYR A 22 8.613 1.019 -0.868 1.00 1.00 H new ATOM 0 HA TYR A 22 8.224 2.362 -3.347 1.00 1.00 H new ATOM 0 HB2 TYR A 22 7.383 4.075 -2.100 1.00 1.00 H new ATOM 0 HB3 TYR A 22 7.092 2.695 -1.060 1.00 1.00 H new ATOM 0 HD1 TYR A 22 9.681 2.348 0.383 1.00 1.00 H new ATOM 0 HD2 TYR A 22 7.443 5.879 -0.627 1.00 1.00 H new ATOM 0 HE1 TYR A 22 11.012 3.662 2.022 1.00 1.00 H new ATOM 0 HE2 TYR A 22 8.704 7.164 1.083 1.00 1.00 H new ATOM 0 HH TYR A 22 11.678 5.905 2.456 1.00 1.00 H new ATOM 357 N PRO A 23 10.201 3.989 -3.700 1.00 1.00 N ATOM 358 CA PRO A 23 11.365 4.847 -3.834 1.00 1.00 C ATOM 359 C PRO A 23 11.465 5.717 -2.578 1.00 1.00 C ATOM 360 O PRO A 23 10.440 6.098 -2.011 1.00 1.00 O ATOM 361 CB PRO A 23 11.123 5.673 -5.100 1.00 1.00 C ATOM 362 CG PRO A 23 9.599 5.735 -5.194 1.00 1.00 C ATOM 363 CD PRO A 23 9.161 4.380 -4.638 1.00 1.00 C ATOM 0 HA PRO A 23 12.305 4.303 -3.924 1.00 1.00 H new ATOM 0 HB2 PRO A 23 11.562 6.668 -5.021 1.00 1.00 H new ATOM 0 HB3 PRO A 23 11.561 5.200 -5.979 1.00 1.00 H new ATOM 0 HG2 PRO A 23 9.193 6.561 -4.610 1.00 1.00 H new ATOM 0 HG3 PRO A 23 9.264 5.876 -6.222 1.00 1.00 H new ATOM 0 HD2 PRO A 23 8.193 4.454 -4.142 1.00 1.00 H new ATOM 0 HD3 PRO A 23 9.055 3.644 -5.435 1.00 1.00 H new ATOM 371 N ARG A 24 12.691 6.005 -2.126 1.00 1.00 N ATOM 372 CA ARG A 24 12.957 6.664 -0.851 1.00 1.00 C ATOM 373 C ARG A 24 12.476 8.121 -0.874 1.00 1.00 C ATOM 374 O ARG A 24 13.268 9.053 -0.977 1.00 1.00 O ATOM 375 CB ARG A 24 14.450 6.531 -0.511 1.00 1.00 C ATOM 376 CG ARG A 24 14.755 6.999 0.921 1.00 1.00 C ATOM 377 CD ARG A 24 16.235 6.806 1.271 1.00 1.00 C ATOM 378 NE ARG A 24 16.595 5.379 1.339 1.00 1.00 N ATOM 379 CZ ARG A 24 17.825 4.910 1.609 1.00 1.00 C ATOM 380 NH1 ARG A 24 18.830 5.766 1.823 1.00 1.00 N ATOM 381 NH2 ARG A 24 18.041 3.591 1.667 1.00 1.00 N ATOM 0 H ARG A 24 13.538 5.781 -2.648 1.00 1.00 H new ATOM 0 HA ARG A 24 12.392 6.175 -0.058 1.00 1.00 H new ATOM 0 HB2 ARG A 24 14.758 5.492 -0.627 1.00 1.00 H new ATOM 0 HB3 ARG A 24 15.037 7.118 -1.218 1.00 1.00 H new ATOM 0 HG2 ARG A 24 14.489 8.051 1.026 1.00 1.00 H new ATOM 0 HG3 ARG A 24 14.138 6.443 1.626 1.00 1.00 H new ATOM 0 HD2 ARG A 24 16.854 7.303 0.524 1.00 1.00 H new ATOM 0 HD3 ARG A 24 16.448 7.282 2.228 1.00 1.00 H new ATOM 0 HE ARG A 24 15.856 4.697 1.169 1.00 1.00 H new ATOM 0 HH11 ARG A 24 18.662 6.771 1.781 1.00 1.00 H new ATOM 0 HH12 ARG A 24 19.765 5.414 2.028 1.00 1.00 H new ATOM 0 HH21 ARG A 24 17.272 2.941 1.506 1.00 1.00 H new ATOM 0 HH22 ARG A 24 18.975 3.236 1.872 1.00 1.00 H new ATOM 395 N THR A 25 11.162 8.301 -0.766 1.00 1.00 N ATOM 396 CA THR A 25 10.492 9.584 -0.879 1.00 1.00 C ATOM 397 C THR A 25 10.732 10.417 0.387 1.00 1.00 C ATOM 398 O THR A 25 10.766 11.643 0.324 1.00 1.00 O ATOM 399 CB THR A 25 9.001 9.340 -1.176 1.00 1.00 C ATOM 400 OG1 THR A 25 8.855 8.418 -2.246 1.00 1.00 O ATOM 401 CG2 THR A 25 8.283 10.632 -1.575 1.00 1.00 C ATOM 0 H THR A 25 10.518 7.530 -0.592 1.00 1.00 H new ATOM 0 HA THR A 25 10.900 10.165 -1.706 1.00 1.00 H new ATOM 0 HB THR A 25 8.559 8.947 -0.261 1.00 1.00 H new ATOM 0 HG1 THR A 25 9.308 7.579 -2.019 1.00 1.00 H new ATOM 0 HG21 THR A 25 7.233 10.418 -1.776 1.00 1.00 H new ATOM 0 HG22 THR A 25 8.356 11.355 -0.762 1.00 1.00 H new ATOM 0 HG23 THR A 25 8.747 11.045 -2.471 1.00 1.00 H new ATOM 409 N ASN A 26 10.919 9.750 1.534 1.00 1.00 N ATOM 410 CA ASN A 26 11.321 10.375 2.795 1.00 1.00 C ATOM 411 C ASN A 26 10.306 11.413 3.294 1.00 1.00 C ATOM 412 O ASN A 26 10.643 12.328 4.043 1.00 1.00 O ATOM 413 CB ASN A 26 12.746 10.944 2.669 1.00 1.00 C ATOM 414 CG ASN A 26 13.334 11.401 4.003 1.00 1.00 C ATOM 415 OD1 ASN A 26 13.754 12.543 4.151 1.00 1.00 O ATOM 416 ND2 ASN A 26 13.411 10.504 4.985 1.00 1.00 N ATOM 0 H ASN A 26 10.792 8.741 1.609 1.00 1.00 H new ATOM 0 HA ASN A 26 11.334 9.604 3.565 1.00 1.00 H new ATOM 0 HB2 ASN A 26 13.396 10.185 2.234 1.00 1.00 H new ATOM 0 HB3 ASN A 26 12.734 11.787 1.978 1.00 1.00 H new ATOM 0 HD21 ASN A 26 13.825 10.762 5.880 1.00 1.00 H new ATOM 0 HD22 ASN A 26 13.056 9.559 4.841 1.00 1.00 H new ATOM 423 N THR A 27 9.037 11.241 2.926 1.00 1.00 N ATOM 424 CA THR A 27 7.928 12.003 3.461 1.00 1.00 C ATOM 425 C THR A 27 7.827 11.730 4.966 1.00 1.00 C ATOM 426 O THR A 27 7.591 10.597 5.379 1.00 1.00 O ATOM 427 CB THR A 27 6.659 11.587 2.696 1.00 1.00 C ATOM 428 OG1 THR A 27 6.849 10.319 2.080 1.00 1.00 O ATOM 429 CG2 THR A 27 6.354 12.602 1.591 1.00 1.00 C ATOM 0 H THR A 27 8.753 10.550 2.231 1.00 1.00 H new ATOM 0 HA THR A 27 8.065 13.077 3.334 1.00 1.00 H new ATOM 0 HB THR A 27 5.836 11.542 3.409 1.00 1.00 H new ATOM 0 HG1 THR A 27 6.035 10.064 1.598 1.00 1.00 H new ATOM 0 HG21 THR A 27 5.454 12.298 1.056 1.00 1.00 H new ATOM 0 HG22 THR A 27 6.198 13.586 2.034 1.00 1.00 H new ATOM 0 HG23 THR A 27 7.192 12.646 0.896 1.00 1.00 H new ATOM 437 N GLY A 28 8.044 12.759 5.786 1.00 1.00 N ATOM 438 CA GLY A 28 8.092 12.630 7.234 1.00 1.00 C ATOM 439 C GLY A 28 8.727 13.891 7.802 1.00 1.00 C ATOM 440 O GLY A 28 8.133 14.585 8.623 1.00 1.00 O ATOM 0 H GLY A 28 8.192 13.713 5.456 1.00 1.00 H new ATOM 0 HA2 GLY A 28 7.088 12.495 7.637 1.00 1.00 H new ATOM 0 HA3 GLY A 28 8.671 11.751 7.519 1.00 1.00 H new ATOM 444 N SER A 29 9.914 14.224 7.284 1.00 1.00 N ATOM 445 CA SER A 29 10.493 15.555 7.415 1.00 1.00 C ATOM 446 C SER A 29 10.707 15.971 8.875 1.00 1.00 C ATOM 447 O SER A 29 10.623 17.152 9.203 1.00 1.00 O ATOM 448 CB SER A 29 9.608 16.553 6.657 1.00 1.00 C ATOM 449 OG SER A 29 9.273 16.022 5.383 1.00 1.00 O ATOM 0 H SER A 29 10.498 13.572 6.761 1.00 1.00 H new ATOM 0 HA SER A 29 11.490 15.545 6.975 1.00 1.00 H new ATOM 0 HB2 SER A 29 8.701 16.756 7.227 1.00 1.00 H new ATOM 0 HB3 SER A 29 10.131 17.502 6.540 1.00 1.00 H new ATOM 0 HG SER A 29 8.706 16.660 4.901 1.00 1.00 H new ATOM 455 N GLY A 30 11.006 15.000 9.741 1.00 1.00 N ATOM 456 CA GLY A 30 11.243 15.210 11.158 1.00 1.00 C ATOM 457 C GLY A 30 11.042 13.870 11.848 1.00 1.00 C ATOM 458 O GLY A 30 12.003 13.160 12.133 1.00 1.00 O ATOM 0 H GLY A 30 11.091 14.023 9.462 1.00 1.00 H new ATOM 0 HA2 GLY A 30 12.253 15.583 11.329 1.00 1.00 H new ATOM 0 HA3 GLY A 30 10.556 15.956 11.557 1.00 1.00 H new ATOM 462 N THR A 31 9.783 13.485 12.040 1.00 1.00 N ATOM 463 CA THR A 31 9.419 12.108 12.304 1.00 1.00 C ATOM 464 C THR A 31 9.654 11.288 11.026 1.00 1.00 C ATOM 465 O THR A 31 9.714 11.852 9.930 1.00 1.00 O ATOM 466 CB THR A 31 7.941 12.094 12.727 1.00 1.00 C ATOM 467 OG1 THR A 31 7.245 13.098 12.010 1.00 1.00 O ATOM 468 CG2 THR A 31 7.816 12.401 14.222 1.00 1.00 C ATOM 0 H THR A 31 8.989 14.125 12.016 1.00 1.00 H new ATOM 0 HA THR A 31 10.020 11.668 13.100 1.00 1.00 H new ATOM 0 HB THR A 31 7.524 11.109 12.518 1.00 1.00 H new ATOM 0 HG1 THR A 31 6.301 13.094 12.274 1.00 1.00 H new ATOM 0 HG21 THR A 31 6.765 12.388 14.509 1.00 1.00 H new ATOM 0 HG22 THR A 31 8.358 11.648 14.795 1.00 1.00 H new ATOM 0 HG23 THR A 31 8.236 13.385 14.428 1.00 1.00 H new ATOM 476 N PRO A 32 9.799 9.958 11.135 1.00 1.00 N ATOM 477 CA PRO A 32 9.845 9.089 9.971 1.00 1.00 C ATOM 478 C PRO A 32 8.487 9.097 9.266 1.00 1.00 C ATOM 479 O PRO A 32 7.450 9.253 9.912 1.00 1.00 O ATOM 480 CB PRO A 32 10.209 7.705 10.517 1.00 1.00 C ATOM 481 CG PRO A 32 9.649 7.729 11.940 1.00 1.00 C ATOM 482 CD PRO A 32 9.853 9.184 12.365 1.00 1.00 C ATOM 0 HA PRO A 32 10.573 9.410 9.226 1.00 1.00 H new ATOM 0 HB2 PRO A 32 9.762 6.908 9.922 1.00 1.00 H new ATOM 0 HB3 PRO A 32 11.287 7.541 10.512 1.00 1.00 H new ATOM 0 HG2 PRO A 32 8.597 7.445 11.965 1.00 1.00 H new ATOM 0 HG3 PRO A 32 10.181 7.039 12.595 1.00 1.00 H new ATOM 0 HD2 PRO A 32 9.078 9.501 13.063 1.00 1.00 H new ATOM 0 HD3 PRO A 32 10.810 9.315 12.870 1.00 1.00 H new HETATM 490 N NH2 A 33 8.472 8.916 7.940 1.00 1.00 N TER 493 NH2 A 33