USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=15 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 26 ASN : amide:sc= 1.16 K(o=2.7,f=1.5) USER MOD Set 1.2: A 29 SER OG : rot 21:sc= 1.59 USER MOD Set 2.1: A 14 GLN : amide:sc= 0.982 K(o=2.2,f=-8.5!) USER MOD Set 2.2: A 18 LYS NZ :NH3+ 146:sc= 1.2 (180deg=0) USER MOD Single : A 1 CSU OD2 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0.165 USER MOD Single : A 3 ASN : amide:sc= 0.436 K(o=0.44,f=-2.5!) USER MOD Single : A 5 SER OG : rot 180:sc= 0.0823 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00419 USER MOD Single : A 7 CSU OD2 : rot 180:sc=-0.00814 USER MOD Single : A 11 LYS NZ :NH3+ -169:sc= 0.945 (180deg=0.547) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= 0.917 K(o=0.92,f=-3.8!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 21 THR OG1 : rot -11:sc= 1.19 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 53:sc= 0.895 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0173 USER MOD Single : A 31 THR OG1 : rot -70:sc= 0.877 USER MOD ----------------------------------------------------------------- HETATM 1 N CSU A 1 -16.664 -11.454 -7.996 1.00 1.00 N HETATM 2 CA CSU A 1 -16.521 -10.108 -8.528 1.00 1.00 C HETATM 3 CB CSU A 1 -17.419 -9.940 -9.757 1.00 1.00 C HETATM 4 SG CSU A 1 -17.395 -8.205 -10.265 1.00 1.00 S HETATM 5 S CSU A 1 -18.640 -8.372 -11.862 1.00 1.00 S HETATM 6 C CSU A 1 -16.841 -9.066 -7.456 1.00 1.00 C HETATM 7 O CSU A 1 -15.961 -8.326 -7.018 1.00 1.00 O HETATM 8 OD1 CSU A 1 -17.985 -9.138 -12.908 1.00 1.00 O HETATM 9 OD2 CSU A 1 -19.966 -8.724 -11.394 1.00 1.00 O HETATM 10 OD3 CSU A 1 -18.688 -6.931 -12.291 1.00 1.00 O HETATM 0 HD2 CSU A 1 -20.572 -8.805 -12.160 1.00 1.00 H new HETATM 0 HB3 CSU A 1 -17.069 -10.576 -10.570 1.00 1.00 H new HETATM 0 HB2 CSU A 1 -18.438 -10.251 -9.525 1.00 1.00 H new HETATM 0 HA CSU A 1 -15.486 -9.953 -8.834 1.00 1.00 H new HETATM 0 H2 CSU A 1 -16.133 -11.736 -7.172 1.00 1.00 H new HETATM 0 H CSU A 1 -17.296 -12.116 -8.447 1.00 1.00 H new ATOM 18 N SER A 2 -18.091 -9.027 -6.990 1.00 1.00 N ATOM 19 CA SER A 2 -18.616 -8.032 -6.066 1.00 1.00 C ATOM 20 C SER A 2 -18.190 -8.325 -4.618 1.00 1.00 C ATOM 21 O SER A 2 -18.975 -8.191 -3.682 1.00 1.00 O ATOM 22 CB SER A 2 -20.140 -8.026 -6.257 1.00 1.00 C ATOM 23 OG SER A 2 -20.589 -9.344 -6.542 1.00 1.00 O ATOM 0 H SER A 2 -18.790 -9.719 -7.260 1.00 1.00 H new ATOM 0 HA SER A 2 -18.212 -7.041 -6.274 1.00 1.00 H new ATOM 0 HB2 SER A 2 -20.628 -7.651 -5.357 1.00 1.00 H new ATOM 0 HB3 SER A 2 -20.412 -7.354 -7.071 1.00 1.00 H new ATOM 0 HG SER A 2 -21.562 -9.339 -6.662 1.00 1.00 H new ATOM 29 N ASN A 3 -16.928 -8.712 -4.423 1.00 1.00 N ATOM 30 CA ASN A 3 -16.404 -9.189 -3.154 1.00 1.00 C ATOM 31 C ASN A 3 -15.567 -8.079 -2.533 1.00 1.00 C ATOM 32 O ASN A 3 -14.338 -8.113 -2.587 1.00 1.00 O ATOM 33 CB ASN A 3 -15.591 -10.469 -3.380 1.00 1.00 C ATOM 34 CG ASN A 3 -16.449 -11.582 -3.969 1.00 1.00 C ATOM 35 OD1 ASN A 3 -16.436 -11.807 -5.175 1.00 1.00 O ATOM 36 ND2 ASN A 3 -17.213 -12.281 -3.134 1.00 1.00 N ATOM 0 H ASN A 3 -16.229 -8.700 -5.166 1.00 1.00 H new ATOM 0 HA ASN A 3 -17.212 -9.439 -2.466 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -14.758 -10.258 -4.050 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -15.163 -10.801 -2.434 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -17.809 -13.027 -3.492 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -17.203 -12.071 -2.136 1.00 1.00 H new ATOM 43 N LEU A 4 -16.245 -7.084 -1.955 1.00 1.00 N ATOM 44 CA LEU A 4 -15.615 -5.889 -1.400 1.00 1.00 C ATOM 45 C LEU A 4 -14.425 -6.241 -0.501 1.00 1.00 C ATOM 46 O LEU A 4 -13.355 -5.654 -0.636 1.00 1.00 O ATOM 47 CB LEU A 4 -16.653 -5.025 -0.656 1.00 1.00 C ATOM 48 CG LEU A 4 -16.758 -3.579 -1.172 1.00 1.00 C ATOM 49 CD1 LEU A 4 -15.432 -2.816 -1.052 1.00 1.00 C ATOM 50 CD2 LEU A 4 -17.298 -3.518 -2.607 1.00 1.00 C ATOM 0 H LEU A 4 -17.261 -7.088 -1.859 1.00 1.00 H new ATOM 0 HA LEU A 4 -15.220 -5.302 -2.229 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -17.631 -5.500 -0.739 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -16.398 -5.003 0.404 1.00 1.00 H new ATOM 0 HG LEU A 4 -17.478 -3.079 -0.524 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -15.560 -1.802 -1.430 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -15.127 -2.778 -0.006 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -14.665 -3.326 -1.635 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -17.355 -2.479 -2.930 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -16.631 -4.068 -3.271 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -18.292 -3.964 -2.641 1.00 1.00 H new ATOM 62 N SER A 5 -14.601 -7.218 0.392 1.00 1.00 N ATOM 63 CA SER A 5 -13.550 -7.732 1.257 1.00 1.00 C ATOM 64 C SER A 5 -12.302 -8.115 0.451 1.00 1.00 C ATOM 65 O SER A 5 -11.204 -7.626 0.711 1.00 1.00 O ATOM 66 CB SER A 5 -14.117 -8.929 2.027 1.00 1.00 C ATOM 67 OG SER A 5 -15.449 -8.639 2.413 1.00 1.00 O ATOM 0 H SER A 5 -15.499 -7.680 0.533 1.00 1.00 H new ATOM 0 HA SER A 5 -13.233 -6.961 1.959 1.00 1.00 H new ATOM 0 HB2 SER A 5 -14.091 -9.824 1.405 1.00 1.00 H new ATOM 0 HB3 SER A 5 -13.506 -9.135 2.906 1.00 1.00 H new ATOM 0 HG SER A 5 -15.820 -9.401 2.905 1.00 1.00 H new ATOM 73 N THR A 6 -12.473 -8.988 -0.543 1.00 1.00 N ATOM 74 CA THR A 6 -11.395 -9.432 -1.408 1.00 1.00 C ATOM 75 C THR A 6 -10.764 -8.234 -2.114 1.00 1.00 C ATOM 76 O THR A 6 -9.542 -8.116 -2.156 1.00 1.00 O ATOM 77 CB THR A 6 -11.953 -10.455 -2.405 1.00 1.00 C ATOM 78 OG1 THR A 6 -12.801 -11.351 -1.712 1.00 1.00 O ATOM 79 CG2 THR A 6 -10.841 -11.243 -3.101 1.00 1.00 C ATOM 0 H THR A 6 -13.376 -9.407 -0.767 1.00 1.00 H new ATOM 0 HA THR A 6 -10.610 -9.911 -0.823 1.00 1.00 H new ATOM 0 HB THR A 6 -12.505 -9.915 -3.174 1.00 1.00 H new ATOM 0 HG1 THR A 6 -13.165 -12.009 -2.340 1.00 1.00 H new ATOM 0 HG21 THR A 6 -11.282 -11.956 -3.798 1.00 1.00 H new ATOM 0 HG22 THR A 6 -10.194 -10.555 -3.646 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.254 -11.780 -2.356 1.00 1.00 H new HETATM 87 N CSU A 7 -11.596 -7.336 -2.653 1.00 1.00 N HETATM 88 CA CSU A 7 -11.121 -6.142 -3.338 1.00 1.00 C HETATM 89 CB CSU A 7 -12.295 -5.301 -3.848 1.00 1.00 C HETATM 90 SG CSU A 7 -11.636 -3.834 -4.679 1.00 1.00 S HETATM 91 S CSU A 7 -13.412 -3.001 -5.210 1.00 1.00 S HETATM 92 C CSU A 7 -10.213 -5.318 -2.427 1.00 1.00 C HETATM 93 O CSU A 7 -9.082 -5.014 -2.798 1.00 1.00 O HETATM 94 OD1 CSU A 7 -14.048 -3.823 -6.223 1.00 1.00 O HETATM 95 OD2 CSU A 7 -14.124 -2.603 -4.011 1.00 1.00 O HETATM 96 OD3 CSU A 7 -12.910 -1.744 -5.866 1.00 1.00 O HETATM 0 HD2 CSU A 7 -14.982 -2.199 -4.259 1.00 1.00 H new HETATM 0 HB3 CSU A 7 -12.907 -5.884 -4.537 1.00 1.00 H new HETATM 0 HB2 CSU A 7 -12.939 -5.009 -3.019 1.00 1.00 H new HETATM 0 HA CSU A 7 -10.535 -6.458 -4.201 1.00 1.00 H new HETATM 0 H CSU A 7 -12.597 -7.512 -2.569 1.00 1.00 H new ATOM 102 N VAL A 8 -10.694 -4.938 -1.239 1.00 1.00 N ATOM 103 CA VAL A 8 -9.913 -4.097 -0.343 1.00 1.00 C ATOM 104 C VAL A 8 -8.655 -4.829 0.131 1.00 1.00 C ATOM 105 O VAL A 8 -7.582 -4.233 0.140 1.00 1.00 O ATOM 106 CB VAL A 8 -10.770 -3.498 0.790 1.00 1.00 C ATOM 107 CG1 VAL A 8 -11.213 -4.515 1.846 1.00 1.00 C ATOM 108 CG2 VAL A 8 -10.015 -2.359 1.488 1.00 1.00 C ATOM 0 H VAL A 8 -11.613 -5.200 -0.883 1.00 1.00 H new ATOM 0 HA VAL A 8 -9.561 -3.229 -0.901 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.673 -3.129 0.303 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.811 -4.013 2.607 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.809 -5.295 1.372 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -10.335 -4.962 2.312 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.634 -1.947 2.285 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -9.087 -2.743 1.911 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.787 -1.576 0.764 1.00 1.00 H new ATOM 118 N LEU A 9 -8.748 -6.116 0.484 1.00 1.00 N ATOM 119 CA LEU A 9 -7.570 -6.891 0.869 1.00 1.00 C ATOM 120 C LEU A 9 -6.536 -6.898 -0.262 1.00 1.00 C ATOM 121 O LEU A 9 -5.359 -6.613 -0.038 1.00 1.00 O ATOM 122 CB LEU A 9 -7.971 -8.322 1.256 1.00 1.00 C ATOM 123 CG LEU A 9 -8.726 -8.402 2.595 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.381 -9.781 2.725 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.791 -8.182 3.792 1.00 1.00 C ATOM 0 H LEU A 9 -9.624 -6.638 0.510 1.00 1.00 H new ATOM 0 HA LEU A 9 -7.114 -6.419 1.740 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.597 -8.742 0.468 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -7.075 -8.940 1.315 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.478 -7.613 2.601 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -9.917 -9.841 3.672 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -10.080 -9.931 1.902 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.612 -10.553 2.693 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -8.363 -8.246 4.717 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -7.014 -8.946 3.792 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -7.331 -7.197 3.718 1.00 1.00 H new ATOM 137 N GLY A 10 -6.973 -7.212 -1.484 1.00 1.00 N ATOM 138 CA GLY A 10 -6.123 -7.204 -2.664 1.00 1.00 C ATOM 139 C GLY A 10 -5.465 -5.839 -2.849 1.00 1.00 C ATOM 140 O GLY A 10 -4.244 -5.747 -2.996 1.00 1.00 O ATOM 0 H GLY A 10 -7.938 -7.481 -1.678 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.356 -7.973 -2.570 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.715 -7.450 -3.546 1.00 1.00 H new ATOM 144 N LYS A 11 -6.279 -4.777 -2.824 1.00 1.00 N ATOM 145 CA LYS A 11 -5.802 -3.411 -2.951 1.00 1.00 C ATOM 146 C LYS A 11 -4.729 -3.145 -1.902 1.00 1.00 C ATOM 147 O LYS A 11 -3.621 -2.776 -2.263 1.00 1.00 O ATOM 148 CB LYS A 11 -6.958 -2.407 -2.840 1.00 1.00 C ATOM 149 CG LYS A 11 -6.512 -1.007 -3.292 1.00 1.00 C ATOM 150 CD LYS A 11 -7.586 0.029 -2.936 1.00 1.00 C ATOM 151 CE LYS A 11 -7.400 1.360 -3.680 1.00 1.00 C ATOM 152 NZ LYS A 11 -6.067 1.961 -3.470 1.00 1.00 N ATOM 0 H LYS A 11 -7.290 -4.850 -2.714 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.362 -3.281 -3.940 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.796 -2.742 -3.452 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -7.312 -2.366 -1.810 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -5.569 -0.745 -2.812 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -6.334 -1.003 -4.367 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.569 -0.379 -3.171 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -7.565 0.213 -1.862 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -7.555 1.198 -4.747 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -8.165 2.063 -3.351 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -6.063 2.934 -3.837 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -5.848 1.973 -2.453 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -5.350 1.399 -3.972 1.00 1.00 H new ATOM 166 N LEU A 12 -5.038 -3.339 -0.618 1.00 1.00 N ATOM 167 CA LEU A 12 -4.101 -3.109 0.473 1.00 1.00 C ATOM 168 C LEU A 12 -2.808 -3.889 0.247 1.00 1.00 C ATOM 169 O LEU A 12 -1.728 -3.318 0.365 1.00 1.00 O ATOM 170 CB LEU A 12 -4.735 -3.487 1.819 1.00 1.00 C ATOM 171 CG LEU A 12 -5.828 -2.507 2.281 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.590 -3.132 3.455 1.00 1.00 C ATOM 173 CD2 LEU A 12 -5.240 -1.162 2.728 1.00 1.00 C ATOM 0 H LEU A 12 -5.954 -3.663 -0.308 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.858 -2.047 0.497 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -5.164 -4.486 1.742 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -3.955 -3.533 2.579 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.492 -2.320 1.437 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -7.367 -2.446 3.791 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -7.046 -4.069 3.135 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -5.899 -3.326 4.275 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -6.046 -0.500 3.046 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.554 -1.323 3.559 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.702 -0.706 1.897 1.00 1.00 H new ATOM 185 N SER A 13 -2.910 -5.179 -0.087 1.00 1.00 N ATOM 186 CA SER A 13 -1.754 -6.020 -0.370 1.00 1.00 C ATOM 187 C SER A 13 -0.867 -5.367 -1.439 1.00 1.00 C ATOM 188 O SER A 13 0.327 -5.152 -1.222 1.00 1.00 O ATOM 189 CB SER A 13 -2.226 -7.423 -0.775 1.00 1.00 C ATOM 190 OG SER A 13 -1.121 -8.295 -0.922 1.00 1.00 O ATOM 0 H SER A 13 -3.802 -5.667 -0.168 1.00 1.00 H new ATOM 0 HA SER A 13 -1.142 -6.123 0.526 1.00 1.00 H new ATOM 0 HB2 SER A 13 -2.908 -7.815 -0.021 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.782 -7.370 -1.711 1.00 1.00 H new ATOM 0 HG SER A 13 -1.439 -9.186 -1.179 1.00 1.00 H new ATOM 196 N GLN A 14 -1.456 -5.011 -2.586 1.00 1.00 N ATOM 197 CA GLN A 14 -0.740 -4.290 -3.630 1.00 1.00 C ATOM 198 C GLN A 14 -0.111 -3.013 -3.066 1.00 1.00 C ATOM 199 O GLN A 14 1.098 -2.820 -3.178 1.00 1.00 O ATOM 200 CB GLN A 14 -1.688 -3.977 -4.799 1.00 1.00 C ATOM 201 CG GLN A 14 -1.931 -5.207 -5.683 1.00 1.00 C ATOM 202 CD GLN A 14 -0.717 -5.560 -6.541 1.00 1.00 C ATOM 203 OE1 GLN A 14 0.112 -4.704 -6.853 1.00 1.00 O ATOM 204 NE2 GLN A 14 -0.594 -6.821 -6.942 1.00 1.00 N ATOM 0 H GLN A 14 -2.430 -5.214 -2.810 1.00 1.00 H new ATOM 0 HA GLN A 14 0.067 -4.918 -4.006 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -2.640 -3.617 -4.408 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -1.267 -3.173 -5.403 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -2.186 -6.059 -5.053 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -2.788 -5.021 -6.331 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -1.293 -7.513 -6.671 1.00 1.00 H new ATOM 0 HE22 GLN A 14 0.199 -7.097 -7.520 1.00 1.00 H new ATOM 213 N GLU A 15 -0.931 -2.146 -2.474 1.00 1.00 N ATOM 214 CA GLU A 15 -0.545 -0.834 -1.980 1.00 1.00 C ATOM 215 C GLU A 15 0.667 -0.945 -1.057 1.00 1.00 C ATOM 216 O GLU A 15 1.690 -0.314 -1.309 1.00 1.00 O ATOM 217 CB GLU A 15 -1.737 -0.152 -1.274 1.00 1.00 C ATOM 218 CG GLU A 15 -2.034 1.269 -1.784 1.00 1.00 C ATOM 219 CD GLU A 15 -3.451 1.376 -2.328 1.00 1.00 C ATOM 220 OE1 GLU A 15 -3.678 1.011 -3.504 1.00 1.00 O ATOM 221 OE2 GLU A 15 -4.353 1.822 -1.585 1.00 1.00 O ATOM 0 H GLU A 15 -1.919 -2.350 -2.322 1.00 1.00 H new ATOM 0 HA GLU A 15 -0.259 -0.209 -2.826 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.626 -0.768 -1.407 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -1.536 -0.109 -0.204 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -1.899 1.985 -0.973 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -1.321 1.534 -2.565 1.00 1.00 H new ATOM 228 N LEU A 16 0.570 -1.755 0.000 1.00 1.00 N ATOM 229 CA LEU A 16 1.653 -1.897 0.961 1.00 1.00 C ATOM 230 C LEU A 16 2.879 -2.523 0.296 1.00 1.00 C ATOM 231 O LEU A 16 4.000 -2.062 0.514 1.00 1.00 O ATOM 232 CB LEU A 16 1.186 -2.594 2.251 1.00 1.00 C ATOM 233 CG LEU A 16 0.890 -4.101 2.152 1.00 1.00 C ATOM 234 CD1 LEU A 16 2.127 -4.953 2.467 1.00 1.00 C ATOM 235 CD2 LEU A 16 -0.210 -4.477 3.153 1.00 1.00 C ATOM 0 H LEU A 16 -0.252 -2.322 0.208 1.00 1.00 H new ATOM 0 HA LEU A 16 1.971 -0.909 1.293 1.00 1.00 H new ATOM 0 HB2 LEU A 16 1.951 -2.446 3.014 1.00 1.00 H new ATOM 0 HB3 LEU A 16 0.284 -2.092 2.602 1.00 1.00 H new ATOM 0 HG LEU A 16 0.577 -4.300 1.127 1.00 1.00 H new ATOM 0 HD11 LEU A 16 1.872 -6.009 2.385 1.00 1.00 H new ATOM 0 HD12 LEU A 16 2.922 -4.716 1.760 1.00 1.00 H new ATOM 0 HD13 LEU A 16 2.467 -4.740 3.480 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.418 -5.545 3.081 1.00 1.00 H new ATOM 0 HD22 LEU A 16 0.121 -4.239 4.164 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -1.116 -3.915 2.926 1.00 1.00 H new ATOM 247 N HIS A 17 2.683 -3.539 -0.556 1.00 1.00 N ATOM 248 CA HIS A 17 3.801 -4.178 -1.236 1.00 1.00 C ATOM 249 C HIS A 17 4.527 -3.182 -2.146 1.00 1.00 C ATOM 250 O HIS A 17 5.748 -3.263 -2.282 1.00 1.00 O ATOM 251 CB HIS A 17 3.343 -5.427 -1.998 1.00 1.00 C ATOM 252 CG HIS A 17 4.477 -6.323 -2.450 1.00 1.00 C ATOM 253 ND1 HIS A 17 5.779 -5.936 -2.727 1.00 1.00 N ATOM 254 CD2 HIS A 17 4.404 -7.682 -2.595 1.00 1.00 C ATOM 255 CE1 HIS A 17 6.480 -7.041 -3.038 1.00 1.00 C ATOM 256 NE2 HIS A 17 5.665 -8.113 -2.965 1.00 1.00 N ATOM 0 H HIS A 17 1.768 -3.928 -0.784 1.00 1.00 H new ATOM 0 HA HIS A 17 4.516 -4.509 -0.483 1.00 1.00 H new ATOM 0 HB2 HIS A 17 2.671 -6.002 -1.361 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.768 -5.117 -2.871 1.00 1.00 H new ATOM 0 HD1 HIS A 17 6.141 -4.983 -2.700 1.00 1.00 H new ATOM 0 HD2 HIS A 17 3.530 -8.299 -2.449 1.00 1.00 H new ATOM 0 HE1 HIS A 17 7.527 -7.066 -3.303 1.00 1.00 H new ATOM 264 N LYS A 18 3.798 -2.272 -2.789 1.00 1.00 N ATOM 265 CA LYS A 18 4.397 -1.165 -3.517 1.00 1.00 C ATOM 266 C LYS A 18 5.117 -0.251 -2.522 1.00 1.00 C ATOM 267 O LYS A 18 6.337 -0.124 -2.591 1.00 1.00 O ATOM 268 CB LYS A 18 3.323 -0.437 -4.343 1.00 1.00 C ATOM 269 CG LYS A 18 3.234 -0.944 -5.793 1.00 1.00 C ATOM 270 CD LYS A 18 3.062 -2.468 -5.910 1.00 1.00 C ATOM 271 CE LYS A 18 2.922 -2.924 -7.370 1.00 1.00 C ATOM 272 NZ LYS A 18 1.562 -2.697 -7.899 1.00 1.00 N ATOM 0 H LYS A 18 2.778 -2.285 -2.818 1.00 1.00 H new ATOM 0 HA LYS A 18 5.140 -1.524 -4.229 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.354 -0.562 -3.860 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.540 0.631 -4.350 1.00 1.00 H new ATOM 0 HG2 LYS A 18 2.395 -0.454 -6.288 1.00 1.00 H new ATOM 0 HG3 LYS A 18 4.137 -0.648 -6.327 1.00 1.00 H new ATOM 0 HD2 LYS A 18 3.920 -2.965 -5.456 1.00 1.00 H new ATOM 0 HD3 LYS A 18 2.181 -2.777 -5.348 1.00 1.00 H new ATOM 0 HE2 LYS A 18 3.644 -2.388 -7.987 1.00 1.00 H new ATOM 0 HE3 LYS A 18 3.166 -3.984 -7.442 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 1.618 -2.456 -8.909 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 0.995 -3.560 -7.780 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.114 -1.914 -7.381 1.00 1.00 H new ATOM 286 N LEU A 19 4.385 0.344 -1.580 1.00 1.00 N ATOM 287 CA LEU A 19 4.891 1.301 -0.602 1.00 1.00 C ATOM 288 C LEU A 19 6.221 0.857 0.015 1.00 1.00 C ATOM 289 O LEU A 19 7.178 1.623 0.026 1.00 1.00 O ATOM 290 CB LEU A 19 3.824 1.538 0.477 1.00 1.00 C ATOM 291 CG LEU A 19 4.219 2.574 1.543 1.00 1.00 C ATOM 292 CD1 LEU A 19 4.452 3.965 0.940 1.00 1.00 C ATOM 293 CD2 LEU A 19 3.102 2.655 2.590 1.00 1.00 C ATOM 0 H LEU A 19 3.386 0.164 -1.475 1.00 1.00 H new ATOM 0 HA LEU A 19 5.096 2.239 -1.118 1.00 1.00 H new ATOM 0 HB2 LEU A 19 2.903 1.864 -0.006 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.607 0.591 0.971 1.00 1.00 H new ATOM 0 HG LEU A 19 5.156 2.252 1.997 1.00 1.00 H new ATOM 0 HD11 LEU A 19 4.729 4.663 1.731 1.00 1.00 H new ATOM 0 HD12 LEU A 19 5.255 3.913 0.205 1.00 1.00 H new ATOM 0 HD13 LEU A 19 3.538 4.309 0.456 1.00 1.00 H new ATOM 0 HD21 LEU A 19 3.370 3.387 3.352 1.00 1.00 H new ATOM 0 HD22 LEU A 19 2.172 2.957 2.108 1.00 1.00 H new ATOM 0 HD23 LEU A 19 2.968 1.679 3.056 1.00 1.00 H new ATOM 305 N GLN A 20 6.302 -0.379 0.514 1.00 1.00 N ATOM 306 CA GLN A 20 7.515 -0.864 1.168 1.00 1.00 C ATOM 307 C GLN A 20 8.718 -0.948 0.213 1.00 1.00 C ATOM 308 O GLN A 20 9.855 -0.966 0.674 1.00 1.00 O ATOM 309 CB GLN A 20 7.238 -2.196 1.881 1.00 1.00 C ATOM 310 CG GLN A 20 7.064 -3.357 0.896 1.00 1.00 C ATOM 311 CD GLN A 20 6.531 -4.619 1.568 1.00 1.00 C ATOM 312 OE1 GLN A 20 5.520 -4.588 2.259 1.00 1.00 O ATOM 313 NE2 GLN A 20 7.189 -5.755 1.356 1.00 1.00 N ATOM 0 H GLN A 20 5.543 -1.059 0.477 1.00 1.00 H new ATOM 0 HA GLN A 20 7.800 -0.129 1.921 1.00 1.00 H new ATOM 0 HB2 GLN A 20 8.060 -2.419 2.561 1.00 1.00 H new ATOM 0 HB3 GLN A 20 6.338 -2.100 2.489 1.00 1.00 H new ATOM 0 HG2 GLN A 20 6.381 -3.056 0.102 1.00 1.00 H new ATOM 0 HG3 GLN A 20 8.022 -3.577 0.426 1.00 1.00 H new ATOM 0 HE21 GLN A 20 8.029 -5.758 0.777 1.00 1.00 H new ATOM 0 HE22 GLN A 20 6.854 -6.624 1.772 1.00 1.00 H new ATOM 322 N THR A 21 8.477 -1.037 -1.102 1.00 1.00 N ATOM 323 CA THR A 21 9.524 -1.048 -2.123 1.00 1.00 C ATOM 324 C THR A 21 9.746 0.342 -2.732 1.00 1.00 C ATOM 325 O THR A 21 10.815 0.606 -3.280 1.00 1.00 O ATOM 326 CB THR A 21 9.225 -2.101 -3.204 1.00 1.00 C ATOM 327 OG1 THR A 21 8.006 -1.858 -3.879 1.00 1.00 O ATOM 328 CG2 THR A 21 9.179 -3.511 -2.609 1.00 1.00 C ATOM 0 H THR A 21 7.535 -1.104 -1.488 1.00 1.00 H new ATOM 0 HA THR A 21 10.457 -1.328 -1.634 1.00 1.00 H new ATOM 0 HB THR A 21 10.041 -2.025 -3.923 1.00 1.00 H new ATOM 0 HG1 THR A 21 7.505 -1.160 -3.408 1.00 1.00 H new ATOM 0 HG21 THR A 21 8.966 -4.232 -3.398 1.00 1.00 H new ATOM 0 HG22 THR A 21 10.141 -3.745 -2.154 1.00 1.00 H new ATOM 0 HG23 THR A 21 8.397 -3.561 -1.851 1.00 1.00 H new ATOM 336 N TYR A 22 8.748 1.228 -2.661 1.00 1.00 N ATOM 337 CA TYR A 22 8.874 2.604 -3.123 1.00 1.00 C ATOM 338 C TYR A 22 10.002 3.320 -2.367 1.00 1.00 C ATOM 339 O TYR A 22 10.349 2.930 -1.252 1.00 1.00 O ATOM 340 CB TYR A 22 7.537 3.344 -2.933 1.00 1.00 C ATOM 341 CG TYR A 22 6.435 3.075 -3.946 1.00 1.00 C ATOM 342 CD1 TYR A 22 6.532 2.046 -4.905 1.00 1.00 C ATOM 343 CD2 TYR A 22 5.326 3.943 -3.975 1.00 1.00 C ATOM 344 CE1 TYR A 22 5.559 1.926 -5.911 1.00 1.00 C ATOM 345 CE2 TYR A 22 4.340 3.805 -4.967 1.00 1.00 C ATOM 346 CZ TYR A 22 4.464 2.802 -5.942 1.00 1.00 C ATOM 347 OH TYR A 22 3.503 2.645 -6.897 1.00 1.00 O ATOM 0 H TYR A 22 7.829 1.005 -2.279 1.00 1.00 H new ATOM 0 HA TYR A 22 9.124 2.601 -4.184 1.00 1.00 H new ATOM 0 HB2 TYR A 22 7.153 3.095 -1.944 1.00 1.00 H new ATOM 0 HB3 TYR A 22 7.742 4.415 -2.935 1.00 1.00 H new ATOM 0 HD1 TYR A 22 7.356 1.349 -4.866 1.00 1.00 H new ATOM 0 HD2 TYR A 22 5.233 4.720 -3.230 1.00 1.00 H new ATOM 0 HE1 TYR A 22 5.654 1.157 -6.663 1.00 1.00 H new ATOM 0 HE2 TYR A 22 3.488 4.469 -4.979 1.00 1.00 H new ATOM 0 HH TYR A 22 2.812 3.330 -6.782 1.00 1.00 H new ATOM 357 N PRO A 23 10.586 4.373 -2.962 1.00 1.00 N ATOM 358 CA PRO A 23 11.618 5.163 -2.314 1.00 1.00 C ATOM 359 C PRO A 23 11.047 5.933 -1.117 1.00 1.00 C ATOM 360 O PRO A 23 9.858 5.846 -0.806 1.00 1.00 O ATOM 361 CB PRO A 23 12.148 6.100 -3.408 1.00 1.00 C ATOM 362 CG PRO A 23 10.940 6.280 -4.327 1.00 1.00 C ATOM 363 CD PRO A 23 10.294 4.897 -4.289 1.00 1.00 C ATOM 0 HA PRO A 23 12.418 4.546 -1.904 1.00 1.00 H new ATOM 0 HB2 PRO A 23 12.486 7.051 -2.995 1.00 1.00 H new ATOM 0 HB3 PRO A 23 12.995 5.663 -3.937 1.00 1.00 H new ATOM 0 HG2 PRO A 23 10.265 7.055 -3.964 1.00 1.00 H new ATOM 0 HG3 PRO A 23 11.236 6.563 -5.337 1.00 1.00 H new ATOM 0 HD2 PRO A 23 9.219 4.960 -4.459 1.00 1.00 H new ATOM 0 HD3 PRO A 23 10.702 4.251 -5.066 1.00 1.00 H new ATOM 371 N ARG A 24 11.919 6.709 -0.463 1.00 1.00 N ATOM 372 CA ARG A 24 11.624 7.565 0.681 1.00 1.00 C ATOM 373 C ARG A 24 10.486 8.557 0.391 1.00 1.00 C ATOM 374 O ARG A 24 10.721 9.735 0.120 1.00 1.00 O ATOM 375 CB ARG A 24 12.914 8.278 1.122 1.00 1.00 C ATOM 376 CG ARG A 24 13.581 9.064 -0.023 1.00 1.00 C ATOM 377 CD ARG A 24 13.771 10.542 0.341 1.00 1.00 C ATOM 378 NE ARG A 24 14.074 11.351 -0.851 1.00 1.00 N ATOM 379 CZ ARG A 24 13.163 11.796 -1.735 1.00 1.00 C ATOM 380 NH1 ARG A 24 11.869 11.485 -1.593 1.00 1.00 N ATOM 381 NH2 ARG A 24 13.557 12.549 -2.769 1.00 1.00 N ATOM 0 H ARG A 24 12.901 6.756 -0.736 1.00 1.00 H new ATOM 0 HA ARG A 24 11.265 6.942 1.500 1.00 1.00 H new ATOM 0 HB2 ARG A 24 12.685 8.961 1.940 1.00 1.00 H new ATOM 0 HB3 ARG A 24 13.617 7.541 1.509 1.00 1.00 H new ATOM 0 HG2 ARG A 24 14.548 8.619 -0.255 1.00 1.00 H new ATOM 0 HG3 ARG A 24 12.970 8.986 -0.922 1.00 1.00 H new ATOM 0 HD2 ARG A 24 12.868 10.920 0.820 1.00 1.00 H new ATOM 0 HD3 ARG A 24 14.580 10.640 1.065 1.00 1.00 H new ATOM 0 HE ARG A 24 15.050 11.593 -1.020 1.00 1.00 H new ATOM 0 HH11 ARG A 24 11.567 10.906 -0.810 1.00 1.00 H new ATOM 0 HH12 ARG A 24 11.185 11.827 -2.268 1.00 1.00 H new ATOM 0 HH21 ARG A 24 14.543 12.782 -2.883 1.00 1.00 H new ATOM 0 HH22 ARG A 24 12.871 12.889 -3.443 1.00 1.00 H new ATOM 395 N THR A 25 9.252 8.061 0.439 1.00 1.00 N ATOM 396 CA THR A 25 8.050 8.783 0.060 1.00 1.00 C ATOM 397 C THR A 25 7.770 9.889 1.080 1.00 1.00 C ATOM 398 O THR A 25 7.691 11.059 0.714 1.00 1.00 O ATOM 399 CB THR A 25 6.906 7.768 -0.099 1.00 1.00 C ATOM 400 OG1 THR A 25 7.245 6.835 -1.111 1.00 1.00 O ATOM 401 CG2 THR A 25 5.588 8.436 -0.500 1.00 1.00 C ATOM 0 H THR A 25 9.060 7.110 0.755 1.00 1.00 H new ATOM 0 HA THR A 25 8.166 9.289 -0.899 1.00 1.00 H new ATOM 0 HB THR A 25 6.771 7.282 0.867 1.00 1.00 H new ATOM 0 HG1 THR A 25 8.123 6.446 -0.916 1.00 1.00 H new ATOM 0 HG21 THR A 25 4.811 7.678 -0.600 1.00 1.00 H new ATOM 0 HG22 THR A 25 5.297 9.155 0.266 1.00 1.00 H new ATOM 0 HG23 THR A 25 5.716 8.951 -1.452 1.00 1.00 H new ATOM 409 N ASN A 26 7.658 9.529 2.363 1.00 1.00 N ATOM 410 CA ASN A 26 7.560 10.491 3.457 1.00 1.00 C ATOM 411 C ASN A 26 8.057 9.827 4.743 1.00 1.00 C ATOM 412 O ASN A 26 7.312 9.612 5.701 1.00 1.00 O ATOM 413 CB ASN A 26 6.138 11.063 3.581 1.00 1.00 C ATOM 414 CG ASN A 26 6.129 12.259 4.531 1.00 1.00 C ATOM 415 OD1 ASN A 26 6.196 13.404 4.096 1.00 1.00 O ATOM 416 ND2 ASN A 26 6.091 12.002 5.832 1.00 1.00 N ATOM 0 H ASN A 26 7.633 8.556 2.669 1.00 1.00 H new ATOM 0 HA ASN A 26 8.196 11.352 3.252 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.774 11.367 2.600 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.460 10.293 3.948 1.00 1.00 H new ATOM 0 HD21 ASN A 26 6.117 12.769 6.504 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.035 11.038 6.160 1.00 1.00 H new ATOM 423 N THR A 27 9.336 9.460 4.741 1.00 1.00 N ATOM 424 CA THR A 27 9.982 8.759 5.834 1.00 1.00 C ATOM 425 C THR A 27 10.125 9.679 7.052 1.00 1.00 C ATOM 426 O THR A 27 11.171 10.292 7.260 1.00 1.00 O ATOM 427 CB THR A 27 11.334 8.235 5.323 1.00 1.00 C ATOM 428 OG1 THR A 27 11.176 7.779 3.991 1.00 1.00 O ATOM 429 CG2 THR A 27 11.850 7.087 6.194 1.00 1.00 C ATOM 0 H THR A 27 9.962 9.649 3.958 1.00 1.00 H new ATOM 0 HA THR A 27 9.381 7.913 6.166 1.00 1.00 H new ATOM 0 HB THR A 27 12.060 9.047 5.366 1.00 1.00 H new ATOM 0 HG1 THR A 27 12.034 7.444 3.656 1.00 1.00 H new ATOM 0 HG21 THR A 27 12.807 6.738 5.807 1.00 1.00 H new ATOM 0 HG22 THR A 27 11.979 7.437 7.218 1.00 1.00 H new ATOM 0 HG23 THR A 27 11.132 6.267 6.178 1.00 1.00 H new ATOM 437 N GLY A 28 9.066 9.811 7.853 1.00 1.00 N ATOM 438 CA GLY A 28 9.103 10.536 9.119 1.00 1.00 C ATOM 439 C GLY A 28 8.973 12.047 8.925 1.00 1.00 C ATOM 440 O GLY A 28 8.207 12.694 9.636 1.00 1.00 O ATOM 0 H GLY A 28 8.152 9.413 7.637 1.00 1.00 H new ATOM 0 HA2 GLY A 28 8.296 10.183 9.761 1.00 1.00 H new ATOM 0 HA3 GLY A 28 10.039 10.317 9.634 1.00 1.00 H new ATOM 444 N SER A 29 9.712 12.610 7.962 1.00 1.00 N ATOM 445 CA SER A 29 9.663 14.022 7.596 1.00 1.00 C ATOM 446 C SER A 29 9.894 14.926 8.812 1.00 1.00 C ATOM 447 O SER A 29 9.047 15.749 9.151 1.00 1.00 O ATOM 448 CB SER A 29 8.366 14.355 6.829 1.00 1.00 C ATOM 449 OG SER A 29 7.203 13.896 7.492 1.00 1.00 O ATOM 0 H SER A 29 10.378 12.077 7.403 1.00 1.00 H new ATOM 0 HA SER A 29 10.486 14.225 6.910 1.00 1.00 H new ATOM 0 HB2 SER A 29 8.298 15.434 6.691 1.00 1.00 H new ATOM 0 HB3 SER A 29 8.412 13.909 5.836 1.00 1.00 H new ATOM 0 HG SER A 29 7.403 13.751 8.440 1.00 1.00 H new ATOM 455 N GLY A 30 11.056 14.782 9.454 1.00 1.00 N ATOM 456 CA GLY A 30 11.450 15.627 10.571 1.00 1.00 C ATOM 457 C GLY A 30 12.967 15.608 10.732 1.00 1.00 C ATOM 458 O GLY A 30 13.673 16.315 10.019 1.00 1.00 O ATOM 0 H GLY A 30 11.748 14.073 9.209 1.00 1.00 H new ATOM 0 HA2 GLY A 30 11.107 16.648 10.404 1.00 1.00 H new ATOM 0 HA3 GLY A 30 10.975 15.277 11.487 1.00 1.00 H new ATOM 462 N THR A 31 13.473 14.794 11.659 1.00 1.00 N ATOM 463 CA THR A 31 14.891 14.687 11.963 1.00 1.00 C ATOM 464 C THR A 31 15.086 13.388 12.745 1.00 1.00 C ATOM 465 O THR A 31 14.155 12.970 13.436 1.00 1.00 O ATOM 466 CB THR A 31 15.349 15.920 12.775 1.00 1.00 C ATOM 467 OG1 THR A 31 16.689 15.797 13.212 1.00 1.00 O ATOM 468 CG2 THR A 31 14.473 16.205 14.002 1.00 1.00 C ATOM 0 H THR A 31 12.892 14.180 12.229 1.00 1.00 H new ATOM 0 HA THR A 31 15.495 14.663 11.056 1.00 1.00 H new ATOM 0 HB THR A 31 15.254 16.754 12.079 1.00 1.00 H new ATOM 0 HG1 THR A 31 16.744 15.109 13.907 1.00 1.00 H new ATOM 0 HG21 THR A 31 14.853 17.083 14.524 1.00 1.00 H new ATOM 0 HG22 THR A 31 13.447 16.388 13.682 1.00 1.00 H new ATOM 0 HG23 THR A 31 14.496 15.346 14.673 1.00 1.00 H new ATOM 476 N PRO A 32 16.266 12.750 12.685 1.00 1.00 N ATOM 477 CA PRO A 32 16.650 11.783 13.699 1.00 1.00 C ATOM 478 C PRO A 32 16.777 12.497 15.049 1.00 1.00 C ATOM 479 O PRO A 32 16.873 13.727 15.103 1.00 1.00 O ATOM 480 CB PRO A 32 17.991 11.214 13.225 1.00 1.00 C ATOM 481 CG PRO A 32 18.601 12.379 12.445 1.00 1.00 C ATOM 482 CD PRO A 32 17.382 13.031 11.791 1.00 1.00 C ATOM 0 HA PRO A 32 15.921 10.984 13.832 1.00 1.00 H new ATOM 0 HB2 PRO A 32 18.621 10.915 14.062 1.00 1.00 H new ATOM 0 HB3 PRO A 32 17.857 10.334 12.597 1.00 1.00 H new ATOM 0 HG2 PRO A 32 19.126 13.073 13.101 1.00 1.00 H new ATOM 0 HG3 PRO A 32 19.321 12.035 11.703 1.00 1.00 H new ATOM 0 HD2 PRO A 32 17.528 14.104 11.670 1.00 1.00 H new ATOM 0 HD3 PRO A 32 17.202 12.620 10.797 1.00 1.00 H new HETATM 490 N NH2 A 33 16.793 11.739 16.151 1.00 1.00 N TER 493 NH2 A 33