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 29 SER OG : rot 180:sc= 0.122 USER MOD Set 1.2: A 31 THR OG1 : rot 180:sc= 0.126 USER MOD Set 2.1: A 18 LYS NZ :NH3+ 169:sc= 1.24 (180deg=0) USER MOD Set 2.2: A 22 TYR OH : rot 180:sc= 1.05 USER MOD Single : A 1 CSU OD2 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0.701 K(o=0.7,f=-4.8!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0638 USER MOD Single : A 7 CSU OD2 : rot 180:sc= -1.12 USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= 1.1 (180deg=0.0822) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0.627 K(o=0.63,f=0) USER MOD Single : A 17 HIS : no HE2:sc= 0.632 K(o=0.63,f=-3.9!) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 21 THR OG1 : rot 21:sc= 1.08 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.43 USER MOD Single : A 26 ASN : amide:sc= -0.0591 K(o=-0.059,f=-1.1) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0299 USER MOD ----------------------------------------------------------------- HETATM 1 N CSU A 1 -19.455 -10.162 -7.318 1.00 1.00 N HETATM 2 CA CSU A 1 -19.103 -9.010 -8.133 1.00 1.00 C HETATM 3 CB CSU A 1 -20.302 -8.581 -8.984 1.00 1.00 C HETATM 4 SG CSU A 1 -19.870 -7.041 -9.827 1.00 1.00 S HETATM 5 S CSU A 1 -21.617 -6.782 -10.832 1.00 1.00 S HETATM 6 C CSU A 1 -18.625 -7.868 -7.241 1.00 1.00 C HETATM 7 O CSU A 1 -17.505 -7.379 -7.387 1.00 1.00 O HETATM 8 OD1 CSU A 1 -21.746 -7.810 -11.849 1.00 1.00 O HETATM 9 OD2 CSU A 1 -22.679 -6.533 -9.878 1.00 1.00 O HETATM 10 OD3 CSU A 1 -21.319 -5.476 -11.516 1.00 1.00 O HETATM 0 HD2 CSU A 1 -23.525 -6.406 -10.356 1.00 1.00 H new HETATM 0 HB3 CSU A 1 -20.550 -9.355 -9.710 1.00 1.00 H new HETATM 0 HB2 CSU A 1 -21.182 -8.438 -8.357 1.00 1.00 H new HETATM 0 HA CSU A 1 -18.290 -9.280 -8.807 1.00 1.00 H new HETATM 0 H2 CSU A 1 -18.764 -10.573 -6.691 1.00 1.00 H new HETATM 0 H CSU A 1 -20.393 -10.559 -7.374 1.00 1.00 H new ATOM 18 N SER A 2 -19.455 -7.477 -6.269 1.00 1.00 N ATOM 19 CA SER A 2 -19.130 -6.440 -5.294 1.00 1.00 C ATOM 20 C SER A 2 -18.185 -7.032 -4.238 1.00 1.00 C ATOM 21 O SER A 2 -18.504 -7.128 -3.054 1.00 1.00 O ATOM 22 CB SER A 2 -20.426 -5.873 -4.699 1.00 1.00 C ATOM 23 OG SER A 2 -20.206 -4.599 -4.128 1.00 1.00 O ATOM 0 H SER A 2 -20.383 -7.879 -6.138 1.00 1.00 H new ATOM 0 HA SER A 2 -18.610 -5.604 -5.763 1.00 1.00 H new ATOM 0 HB2 SER A 2 -21.186 -5.801 -5.477 1.00 1.00 H new ATOM 0 HB3 SER A 2 -20.810 -6.554 -3.940 1.00 1.00 H new ATOM 0 HG SER A 2 -21.046 -4.257 -3.757 1.00 1.00 H new ATOM 29 N ASN A 3 -17.008 -7.474 -4.681 1.00 1.00 N ATOM 30 CA ASN A 3 -16.122 -8.331 -3.904 1.00 1.00 C ATOM 31 C ASN A 3 -15.230 -7.466 -3.014 1.00 1.00 C ATOM 32 O ASN A 3 -14.004 -7.533 -3.102 1.00 1.00 O ATOM 33 CB ASN A 3 -15.304 -9.228 -4.850 1.00 1.00 C ATOM 34 CG ASN A 3 -16.180 -10.114 -5.736 1.00 1.00 C ATOM 35 OD1 ASN A 3 -17.340 -10.377 -5.431 1.00 1.00 O ATOM 36 ND2 ASN A 3 -15.643 -10.574 -6.861 1.00 1.00 N ATOM 0 H ASN A 3 -16.641 -7.241 -5.604 1.00 1.00 H new ATOM 0 HA ASN A 3 -16.704 -8.986 -3.255 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -14.674 -8.602 -5.481 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -14.638 -9.858 -4.260 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -16.196 -11.157 -7.489 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -14.678 -10.344 -7.096 1.00 1.00 H new ATOM 43 N LEU A 4 -15.850 -6.634 -2.171 1.00 1.00 N ATOM 44 CA LEU A 4 -15.164 -5.596 -1.407 1.00 1.00 C ATOM 45 C LEU A 4 -14.014 -6.163 -0.578 1.00 1.00 C ATOM 46 O LEU A 4 -12.927 -5.593 -0.582 1.00 1.00 O ATOM 47 CB LEU A 4 -16.154 -4.815 -0.521 1.00 1.00 C ATOM 48 CG LEU A 4 -16.754 -3.559 -1.184 1.00 1.00 C ATOM 49 CD1 LEU A 4 -15.710 -2.448 -1.373 1.00 1.00 C ATOM 50 CD2 LEU A 4 -17.456 -3.865 -2.513 1.00 1.00 C ATOM 0 H LEU A 4 -16.855 -6.666 -2.000 1.00 1.00 H new ATOM 0 HA LEU A 4 -14.730 -4.901 -2.125 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -16.967 -5.481 -0.233 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -15.645 -4.518 0.396 1.00 1.00 H new ATOM 0 HG LEU A 4 -17.513 -3.198 -0.490 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -16.179 -1.584 -1.843 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -15.307 -2.159 -0.402 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -14.902 -2.812 -2.007 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -17.858 -2.943 -2.933 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -16.740 -4.299 -3.211 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -18.269 -4.570 -2.341 1.00 1.00 H new ATOM 62 N SER A 5 -14.239 -7.276 0.127 1.00 1.00 N ATOM 63 CA SER A 5 -13.206 -7.894 0.953 1.00 1.00 C ATOM 64 C SER A 5 -11.977 -8.220 0.093 1.00 1.00 C ATOM 65 O SER A 5 -10.887 -7.702 0.329 1.00 1.00 O ATOM 66 CB SER A 5 -13.768 -9.128 1.671 1.00 1.00 C ATOM 67 OG SER A 5 -12.824 -9.648 2.584 1.00 1.00 O ATOM 0 H SER A 5 -15.133 -7.767 0.140 1.00 1.00 H new ATOM 0 HA SER A 5 -12.885 -7.197 1.727 1.00 1.00 H new ATOM 0 HB2 SER A 5 -14.684 -8.862 2.199 1.00 1.00 H new ATOM 0 HB3 SER A 5 -14.032 -9.891 0.939 1.00 1.00 H new ATOM 0 HG SER A 5 -13.201 -10.433 3.033 1.00 1.00 H new ATOM 73 N THR A 6 -12.163 -9.045 -0.939 1.00 1.00 N ATOM 74 CA THR A 6 -11.124 -9.416 -1.878 1.00 1.00 C ATOM 75 C THR A 6 -10.422 -8.174 -2.431 1.00 1.00 C ATOM 76 O THR A 6 -9.194 -8.095 -2.435 1.00 1.00 O ATOM 77 CB THR A 6 -11.765 -10.246 -2.995 1.00 1.00 C ATOM 78 OG1 THR A 6 -12.689 -11.153 -2.410 1.00 1.00 O ATOM 79 CG2 THR A 6 -10.707 -11.004 -3.796 1.00 1.00 C ATOM 0 H THR A 6 -13.063 -9.479 -1.142 1.00 1.00 H new ATOM 0 HA THR A 6 -10.359 -10.010 -1.378 1.00 1.00 H new ATOM 0 HB THR A 6 -12.282 -9.581 -3.687 1.00 1.00 H new ATOM 0 HG1 THR A 6 -13.109 -11.691 -3.113 1.00 1.00 H new ATOM 0 HG21 THR A 6 -11.192 -11.584 -4.581 1.00 1.00 H new ATOM 0 HG22 THR A 6 -10.013 -10.294 -4.245 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.161 -11.676 -3.133 1.00 1.00 H new HETATM 87 N CSU A 7 -11.209 -7.197 -2.894 1.00 1.00 N HETATM 88 CA CSU A 7 -10.695 -5.964 -3.468 1.00 1.00 C HETATM 89 CB CSU A 7 -11.851 -5.072 -3.921 1.00 1.00 C HETATM 90 SG CSU A 7 -11.169 -3.505 -4.509 1.00 1.00 S HETATM 91 S CSU A 7 -12.925 -2.618 -5.017 1.00 1.00 S HETATM 92 C CSU A 7 -9.790 -5.236 -2.477 1.00 1.00 C HETATM 93 O CSU A 7 -8.638 -4.946 -2.797 1.00 1.00 O HETATM 94 OD1 CSU A 7 -13.496 -3.299 -6.166 1.00 1.00 O HETATM 95 OD2 CSU A 7 -13.705 -2.389 -3.817 1.00 1.00 O HETATM 96 OD3 CSU A 7 -12.406 -1.281 -5.471 1.00 1.00 O HETATM 0 HD2 CSU A 7 -14.554 -1.960 -4.055 1.00 1.00 H new HETATM 0 HB3 CSU A 7 -12.418 -5.560 -4.714 1.00 1.00 H new HETATM 0 HB2 CSU A 7 -12.542 -4.899 -3.096 1.00 1.00 H new HETATM 0 HA CSU A 7 -10.091 -6.212 -4.341 1.00 1.00 H new HETATM 0 H CSU A 7 -12.215 -7.355 -2.844 1.00 1.00 H new ATOM 102 N VAL A 8 -10.288 -4.943 -1.271 1.00 1.00 N ATOM 103 CA VAL A 8 -9.524 -4.164 -0.311 1.00 1.00 C ATOM 104 C VAL A 8 -8.275 -4.933 0.128 1.00 1.00 C ATOM 105 O VAL A 8 -7.193 -4.355 0.176 1.00 1.00 O ATOM 106 CB VAL A 8 -10.403 -3.636 0.840 1.00 1.00 C ATOM 107 CG1 VAL A 8 -10.757 -4.686 1.897 1.00 1.00 C ATOM 108 CG2 VAL A 8 -9.712 -2.454 1.531 1.00 1.00 C ATOM 0 H VAL A 8 -11.210 -5.234 -0.945 1.00 1.00 H new ATOM 0 HA VAL A 8 -9.159 -3.259 -0.796 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.339 -3.331 0.373 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.377 -4.230 2.669 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.304 -5.504 1.428 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -9.842 -5.072 2.347 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.341 -2.088 2.342 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -8.752 -2.778 1.934 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.551 -1.654 0.809 1.00 1.00 H new ATOM 118 N LEU A 9 -8.389 -6.238 0.398 1.00 1.00 N ATOM 119 CA LEU A 9 -7.225 -7.062 0.712 1.00 1.00 C ATOM 120 C LEU A 9 -6.196 -6.979 -0.425 1.00 1.00 C ATOM 121 O LEU A 9 -5.016 -6.707 -0.194 1.00 1.00 O ATOM 122 CB LEU A 9 -7.664 -8.513 0.966 1.00 1.00 C ATOM 123 CG LEU A 9 -8.489 -8.690 2.255 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.189 -10.054 2.232 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.611 -8.603 3.510 1.00 1.00 C ATOM 0 H LEU A 9 -9.276 -6.742 0.404 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.751 -6.688 1.619 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.253 -8.860 0.117 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -6.779 -9.147 1.021 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.221 -7.883 2.293 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -9.773 -10.179 3.144 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -9.851 -10.109 1.368 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.442 -10.845 2.168 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -8.231 -8.733 4.397 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -6.853 -9.386 3.479 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -7.124 -7.628 3.547 1.00 1.00 H new ATOM 137 N GLY A 10 -6.652 -7.194 -1.661 1.00 1.00 N ATOM 138 CA GLY A 10 -5.826 -7.150 -2.857 1.00 1.00 C ATOM 139 C GLY A 10 -5.124 -5.803 -3.024 1.00 1.00 C ATOM 140 O GLY A 10 -3.928 -5.759 -3.341 1.00 1.00 O ATOM 0 H GLY A 10 -7.630 -7.408 -1.856 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.080 -7.943 -2.811 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.446 -7.346 -3.732 1.00 1.00 H new ATOM 144 N LYS A 11 -5.855 -4.695 -2.837 1.00 1.00 N ATOM 145 CA LYS A 11 -5.239 -3.381 -2.920 1.00 1.00 C ATOM 146 C LYS A 11 -4.213 -3.246 -1.801 1.00 1.00 C ATOM 147 O LYS A 11 -3.055 -2.984 -2.094 1.00 1.00 O ATOM 148 CB LYS A 11 -6.249 -2.219 -3.017 1.00 1.00 C ATOM 149 CG LYS A 11 -6.670 -1.550 -1.695 1.00 1.00 C ATOM 150 CD LYS A 11 -7.595 -0.343 -1.931 1.00 1.00 C ATOM 151 CE LYS A 11 -6.830 0.930 -2.336 1.00 1.00 C ATOM 152 NZ LYS A 11 -6.070 1.519 -1.213 1.00 1.00 N ATOM 0 H LYS A 11 -6.854 -4.689 -2.631 1.00 1.00 H new ATOM 0 HA LYS A 11 -4.710 -3.300 -3.870 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -5.823 -1.453 -3.665 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -7.147 -2.590 -3.510 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -7.179 -2.280 -1.065 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -5.781 -1.226 -1.153 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.315 -0.591 -2.711 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -8.164 -0.145 -1.023 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -6.144 0.694 -3.150 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -7.536 1.667 -2.718 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -5.395 2.220 -1.580 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -6.728 1.984 -0.555 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -5.552 0.769 -0.713 1.00 1.00 H new ATOM 166 N LEU A 12 -4.610 -3.466 -0.542 1.00 1.00 N ATOM 167 CA LEU A 12 -3.738 -3.283 0.612 1.00 1.00 C ATOM 168 C LEU A 12 -2.429 -4.046 0.423 1.00 1.00 C ATOM 169 O LEU A 12 -1.358 -3.474 0.600 1.00 1.00 O ATOM 170 CB LEU A 12 -4.439 -3.721 1.907 1.00 1.00 C ATOM 171 CG LEU A 12 -5.530 -2.745 2.382 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.358 -3.421 3.480 1.00 1.00 C ATOM 173 CD2 LEU A 12 -4.938 -1.444 2.940 1.00 1.00 C ATOM 0 H LEU A 12 -5.551 -3.777 -0.300 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.508 -2.221 0.696 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -4.885 -4.704 1.753 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -3.693 -3.829 2.694 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.149 -2.491 1.521 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -7.134 -2.737 3.823 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -6.820 -4.325 3.083 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -5.709 -3.683 4.316 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.745 -0.786 3.263 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.294 -1.672 3.789 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.354 -0.948 2.165 1.00 1.00 H new ATOM 185 N SER A 13 -2.512 -5.323 0.041 1.00 1.00 N ATOM 186 CA SER A 13 -1.341 -6.159 -0.191 1.00 1.00 C ATOM 187 C SER A 13 -0.354 -5.474 -1.149 1.00 1.00 C ATOM 188 O SER A 13 0.822 -5.287 -0.829 1.00 1.00 O ATOM 189 CB SER A 13 -1.803 -7.529 -0.710 1.00 1.00 C ATOM 190 OG SER A 13 -0.722 -8.439 -0.794 1.00 1.00 O ATOM 0 H SER A 13 -3.398 -5.804 -0.115 1.00 1.00 H new ATOM 0 HA SER A 13 -0.802 -6.308 0.745 1.00 1.00 H new ATOM 0 HB2 SER A 13 -2.569 -7.932 -0.048 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.260 -7.413 -1.693 1.00 1.00 H new ATOM 0 HG SER A 13 -1.046 -9.302 -1.125 1.00 1.00 H new ATOM 196 N GLN A 14 -0.822 -5.110 -2.344 1.00 1.00 N ATOM 197 CA GLN A 14 0.035 -4.504 -3.357 1.00 1.00 C ATOM 198 C GLN A 14 0.530 -3.132 -2.892 1.00 1.00 C ATOM 199 O GLN A 14 1.715 -2.818 -2.975 1.00 1.00 O ATOM 200 CB GLN A 14 -0.745 -4.392 -4.669 1.00 1.00 C ATOM 201 CG GLN A 14 -1.075 -5.778 -5.239 1.00 1.00 C ATOM 202 CD GLN A 14 -1.997 -5.649 -6.441 1.00 1.00 C ATOM 203 OE1 GLN A 14 -1.562 -5.763 -7.583 1.00 1.00 O ATOM 204 NE2 GLN A 14 -3.277 -5.394 -6.188 1.00 1.00 N ATOM 0 H GLN A 14 -1.794 -5.226 -2.632 1.00 1.00 H new ATOM 0 HA GLN A 14 0.912 -5.132 -3.517 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -1.667 -3.836 -4.500 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.161 -3.827 -5.395 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -0.156 -6.287 -5.530 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -1.550 -6.390 -4.472 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -3.599 -5.307 -5.224 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -3.937 -5.286 -6.958 1.00 1.00 H new ATOM 213 N GLU A 15 -0.403 -2.321 -2.406 1.00 1.00 N ATOM 214 CA GLU A 15 -0.225 -0.956 -1.954 1.00 1.00 C ATOM 215 C GLU A 15 0.864 -0.889 -0.885 1.00 1.00 C ATOM 216 O GLU A 15 1.842 -0.170 -1.066 1.00 1.00 O ATOM 217 CB GLU A 15 -1.592 -0.457 -1.471 1.00 1.00 C ATOM 218 CG GLU A 15 -1.700 1.025 -1.112 1.00 1.00 C ATOM 219 CD GLU A 15 -3.169 1.367 -0.905 1.00 1.00 C ATOM 220 OE1 GLU A 15 -3.880 0.567 -0.255 1.00 1.00 O ATOM 221 OE2 GLU A 15 -3.656 2.364 -1.484 1.00 1.00 O ATOM 0 H GLU A 15 -1.371 -2.627 -2.313 1.00 1.00 H new ATOM 0 HA GLU A 15 0.119 -0.303 -2.756 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.326 -0.672 -2.248 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -1.876 -1.040 -0.595 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -1.131 1.238 -0.207 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -1.277 1.639 -1.907 1.00 1.00 H new ATOM 228 N LEU A 16 0.741 -1.658 0.202 1.00 1.00 N ATOM 229 CA LEU A 16 1.756 -1.666 1.250 1.00 1.00 C ATOM 230 C LEU A 16 3.090 -2.168 0.694 1.00 1.00 C ATOM 231 O LEU A 16 4.141 -1.583 0.970 1.00 1.00 O ATOM 232 CB LEU A 16 1.270 -2.395 2.518 1.00 1.00 C ATOM 233 CG LEU A 16 1.231 -3.934 2.467 1.00 1.00 C ATOM 234 CD1 LEU A 16 2.560 -4.565 2.912 1.00 1.00 C ATOM 235 CD2 LEU A 16 0.136 -4.455 3.407 1.00 1.00 C ATOM 0 H LEU A 16 -0.049 -2.279 0.375 1.00 1.00 H new ATOM 0 HA LEU A 16 1.935 -0.644 1.583 1.00 1.00 H new ATOM 0 HB2 LEU A 16 1.914 -2.100 3.347 1.00 1.00 H new ATOM 0 HB3 LEU A 16 0.267 -2.038 2.751 1.00 1.00 H new ATOM 0 HG LEU A 16 1.036 -4.210 1.431 1.00 1.00 H new ATOM 0 HD11 LEU A 16 2.483 -5.651 2.859 1.00 1.00 H new ATOM 0 HD12 LEU A 16 3.362 -4.226 2.256 1.00 1.00 H new ATOM 0 HD13 LEU A 16 2.779 -4.267 3.937 1.00 1.00 H new ATOM 0 HD21 LEU A 16 0.111 -5.544 3.368 1.00 1.00 H new ATOM 0 HD22 LEU A 16 0.348 -4.133 4.426 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -0.830 -4.059 3.095 1.00 1.00 H new ATOM 247 N HIS A 17 3.050 -3.222 -0.133 1.00 1.00 N ATOM 248 CA HIS A 17 4.250 -3.750 -0.764 1.00 1.00 C ATOM 249 C HIS A 17 4.950 -2.666 -1.585 1.00 1.00 C ATOM 250 O HIS A 17 6.180 -2.640 -1.608 1.00 1.00 O ATOM 251 CB HIS A 17 3.926 -4.990 -1.608 1.00 1.00 C ATOM 252 CG HIS A 17 5.134 -5.736 -2.141 1.00 1.00 C ATOM 253 ND1 HIS A 17 6.355 -5.191 -2.509 1.00 1.00 N ATOM 254 CD2 HIS A 17 5.189 -7.084 -2.376 1.00 1.00 C ATOM 255 CE1 HIS A 17 7.135 -6.193 -2.956 1.00 1.00 C ATOM 256 NE2 HIS A 17 6.448 -7.350 -2.883 1.00 1.00 N ATOM 0 H HIS A 17 2.194 -3.721 -0.376 1.00 1.00 H new ATOM 0 HA HIS A 17 4.942 -4.065 0.017 1.00 1.00 H new ATOM 0 HB2 HIS A 17 3.331 -5.676 -1.005 1.00 1.00 H new ATOM 0 HB3 HIS A 17 3.305 -4.685 -2.450 1.00 1.00 H new ATOM 0 HD1 HIS A 17 6.616 -4.207 -2.451 1.00 1.00 H new ATOM 0 HD2 HIS A 17 4.401 -7.801 -2.199 1.00 1.00 H new ATOM 0 HE1 HIS A 17 8.148 -6.087 -3.315 1.00 1.00 H new ATOM 264 N LYS A 18 4.197 -1.808 -2.275 1.00 1.00 N ATOM 265 CA LYS A 18 4.750 -0.657 -2.973 1.00 1.00 C ATOM 266 C LYS A 18 5.307 0.351 -1.964 1.00 1.00 C ATOM 267 O LYS A 18 6.465 0.754 -2.062 1.00 1.00 O ATOM 268 CB LYS A 18 3.680 0.003 -3.863 1.00 1.00 C ATOM 269 CG LYS A 18 3.960 -0.221 -5.354 1.00 1.00 C ATOM 270 CD LYS A 18 3.037 0.678 -6.188 1.00 1.00 C ATOM 271 CE LYS A 18 3.476 0.729 -7.660 1.00 1.00 C ATOM 272 NZ LYS A 18 2.995 1.959 -8.325 1.00 1.00 N ATOM 0 H LYS A 18 3.185 -1.896 -2.363 1.00 1.00 H new ATOM 0 HA LYS A 18 5.563 -0.996 -3.615 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.699 -0.402 -3.613 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.645 1.073 -3.657 1.00 1.00 H new ATOM 0 HG2 LYS A 18 5.003 0.004 -5.577 1.00 1.00 H new ATOM 0 HG3 LYS A 18 3.797 -1.267 -5.613 1.00 1.00 H new ATOM 0 HD2 LYS A 18 2.014 0.308 -6.126 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.037 1.686 -5.773 1.00 1.00 H new ATOM 0 HE2 LYS A 18 4.563 0.684 -7.719 1.00 1.00 H new ATOM 0 HE3 LYS A 18 3.092 -0.145 -8.186 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 3.457 2.056 -9.251 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 1.965 1.902 -8.456 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 3.224 2.785 -7.735 1.00 1.00 H new ATOM 286 N LEU A 19 4.465 0.769 -1.016 1.00 1.00 N ATOM 287 CA LEU A 19 4.713 1.840 -0.060 1.00 1.00 C ATOM 288 C LEU A 19 6.046 1.659 0.660 1.00 1.00 C ATOM 289 O LEU A 19 6.759 2.638 0.885 1.00 1.00 O ATOM 290 CB LEU A 19 3.545 1.904 0.935 1.00 1.00 C ATOM 291 CG LEU A 19 3.656 3.022 1.985 1.00 1.00 C ATOM 292 CD1 LEU A 19 3.690 4.415 1.345 1.00 1.00 C ATOM 293 CD2 LEU A 19 2.454 2.928 2.932 1.00 1.00 C ATOM 0 H LEU A 19 3.546 0.345 -0.892 1.00 1.00 H new ATOM 0 HA LEU A 19 4.779 2.785 -0.599 1.00 1.00 H new ATOM 0 HB2 LEU A 19 2.618 2.038 0.378 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.471 0.946 1.450 1.00 1.00 H new ATOM 0 HG LEU A 19 4.592 2.887 2.527 1.00 1.00 H new ATOM 0 HD11 LEU A 19 3.769 5.172 2.125 1.00 1.00 H new ATOM 0 HD12 LEU A 19 4.550 4.489 0.680 1.00 1.00 H new ATOM 0 HD13 LEU A 19 2.775 4.576 0.775 1.00 1.00 H new ATOM 0 HD21 LEU A 19 2.520 3.716 3.683 1.00 1.00 H new ATOM 0 HD22 LEU A 19 1.532 3.045 2.362 1.00 1.00 H new ATOM 0 HD23 LEU A 19 2.454 1.956 3.425 1.00 1.00 H new ATOM 305 N GLN A 20 6.392 0.422 1.027 1.00 1.00 N ATOM 306 CA GLN A 20 7.705 0.151 1.602 1.00 1.00 C ATOM 307 C GLN A 20 8.820 0.392 0.570 1.00 1.00 C ATOM 308 O GLN A 20 9.723 1.191 0.816 1.00 1.00 O ATOM 309 CB GLN A 20 7.743 -1.227 2.283 1.00 1.00 C ATOM 310 CG GLN A 20 7.502 -2.411 1.339 1.00 1.00 C ATOM 311 CD GLN A 20 7.347 -3.740 2.074 1.00 1.00 C ATOM 312 OE1 GLN A 20 7.223 -3.789 3.292 1.00 1.00 O ATOM 313 NE2 GLN A 20 7.353 -4.842 1.330 1.00 1.00 N ATOM 0 H GLN A 20 5.788 -0.395 0.937 1.00 1.00 H new ATOM 0 HA GLN A 20 7.899 0.864 2.403 1.00 1.00 H new ATOM 0 HB2 GLN A 20 8.713 -1.354 2.764 1.00 1.00 H new ATOM 0 HB3 GLN A 20 6.991 -1.249 3.072 1.00 1.00 H new ATOM 0 HG2 GLN A 20 6.605 -2.222 0.750 1.00 1.00 H new ATOM 0 HG3 GLN A 20 8.334 -2.485 0.638 1.00 1.00 H new ATOM 0 HE21 GLN A 20 7.458 -4.773 0.318 1.00 1.00 H new ATOM 0 HE22 GLN A 20 7.253 -5.756 1.772 1.00 1.00 H new ATOM 322 N THR A 21 8.753 -0.245 -0.603 1.00 1.00 N ATOM 323 CA THR A 21 9.796 -0.135 -1.623 1.00 1.00 C ATOM 324 C THR A 21 9.943 1.281 -2.192 1.00 1.00 C ATOM 325 O THR A 21 11.000 1.619 -2.718 1.00 1.00 O ATOM 326 CB THR A 21 9.527 -1.140 -2.751 1.00 1.00 C ATOM 327 OG1 THR A 21 8.154 -1.165 -3.081 1.00 1.00 O ATOM 328 CG2 THR A 21 9.935 -2.557 -2.338 1.00 1.00 C ATOM 0 H THR A 21 7.976 -0.849 -0.870 1.00 1.00 H new ATOM 0 HA THR A 21 10.743 -0.366 -1.134 1.00 1.00 H new ATOM 0 HB THR A 21 10.117 -0.819 -3.609 1.00 1.00 H new ATOM 0 HG1 THR A 21 7.728 -0.338 -2.773 1.00 1.00 H new ATOM 0 HG21 THR A 21 9.733 -3.247 -3.157 1.00 1.00 H new ATOM 0 HG22 THR A 21 10.999 -2.575 -2.103 1.00 1.00 H new ATOM 0 HG23 THR A 21 9.364 -2.859 -1.460 1.00 1.00 H new ATOM 336 N TYR A 22 8.882 2.088 -2.135 1.00 1.00 N ATOM 337 CA TYR A 22 8.868 3.447 -2.658 1.00 1.00 C ATOM 338 C TYR A 22 10.013 4.304 -2.081 1.00 1.00 C ATOM 339 O TYR A 22 10.577 3.979 -1.030 1.00 1.00 O ATOM 340 CB TYR A 22 7.489 4.082 -2.380 1.00 1.00 C ATOM 341 CG TYR A 22 6.465 3.993 -3.499 1.00 1.00 C ATOM 342 CD1 TYR A 22 6.497 2.957 -4.452 1.00 1.00 C ATOM 343 CD2 TYR A 22 5.498 5.012 -3.623 1.00 1.00 C ATOM 344 CE1 TYR A 22 5.648 2.997 -5.571 1.00 1.00 C ATOM 345 CE2 TYR A 22 4.621 5.029 -4.722 1.00 1.00 C ATOM 346 CZ TYR A 22 4.711 4.037 -5.710 1.00 1.00 C ATOM 347 OH TYR A 22 3.866 4.053 -6.787 1.00 1.00 O ATOM 0 H TYR A 22 7.996 1.807 -1.716 1.00 1.00 H new ATOM 0 HA TYR A 22 9.035 3.407 -3.734 1.00 1.00 H new ATOM 0 HB2 TYR A 22 7.068 3.609 -1.493 1.00 1.00 H new ATOM 0 HB3 TYR A 22 7.640 5.134 -2.138 1.00 1.00 H new ATOM 0 HD1 TYR A 22 7.177 2.128 -4.322 1.00 1.00 H new ATOM 0 HD2 TYR A 22 5.431 5.783 -2.870 1.00 1.00 H new ATOM 0 HE1 TYR A 22 5.715 2.228 -6.326 1.00 1.00 H new ATOM 0 HE2 TYR A 22 3.877 5.807 -4.806 1.00 1.00 H new ATOM 0 HH TYR A 22 3.281 4.837 -6.732 1.00 1.00 H new ATOM 357 N PRO A 23 10.354 5.416 -2.757 1.00 1.00 N ATOM 358 CA PRO A 23 11.309 6.394 -2.262 1.00 1.00 C ATOM 359 C PRO A 23 10.735 7.134 -1.044 1.00 1.00 C ATOM 360 O PRO A 23 9.660 6.801 -0.540 1.00 1.00 O ATOM 361 CB PRO A 23 11.566 7.330 -3.450 1.00 1.00 C ATOM 362 CG PRO A 23 10.250 7.288 -4.221 1.00 1.00 C ATOM 363 CD PRO A 23 9.814 5.836 -4.045 1.00 1.00 C ATOM 0 HA PRO A 23 12.239 5.943 -1.915 1.00 1.00 H new ATOM 0 HB2 PRO A 23 11.807 8.341 -3.121 1.00 1.00 H new ATOM 0 HB3 PRO A 23 12.401 6.986 -4.060 1.00 1.00 H new ATOM 0 HG2 PRO A 23 9.518 7.985 -3.813 1.00 1.00 H new ATOM 0 HG3 PRO A 23 10.386 7.547 -5.271 1.00 1.00 H new ATOM 0 HD2 PRO A 23 8.728 5.749 -4.062 1.00 1.00 H new ATOM 0 HD3 PRO A 23 10.196 5.212 -4.852 1.00 1.00 H new ATOM 371 N ARG A 24 11.466 8.139 -0.555 1.00 1.00 N ATOM 372 CA ARG A 24 11.073 8.970 0.569 1.00 1.00 C ATOM 373 C ARG A 24 11.845 10.281 0.448 1.00 1.00 C ATOM 374 O ARG A 24 12.937 10.297 -0.120 1.00 1.00 O ATOM 375 CB ARG A 24 11.375 8.236 1.889 1.00 1.00 C ATOM 376 CG ARG A 24 10.103 7.920 2.691 1.00 1.00 C ATOM 377 CD ARG A 24 10.185 6.598 3.479 1.00 1.00 C ATOM 378 NE ARG A 24 9.425 5.523 2.814 1.00 1.00 N ATOM 379 CZ ARG A 24 9.880 4.667 1.885 1.00 1.00 C ATOM 380 NH1 ARG A 24 11.138 4.724 1.452 1.00 1.00 N ATOM 381 NH2 ARG A 24 9.090 3.719 1.378 1.00 1.00 N ATOM 0 H ARG A 24 12.372 8.398 -0.946 1.00 1.00 H new ATOM 0 HA ARG A 24 10.003 9.179 0.565 1.00 1.00 H new ATOM 0 HB2 ARG A 24 11.904 7.308 1.672 1.00 1.00 H new ATOM 0 HB3 ARG A 24 12.041 8.848 2.497 1.00 1.00 H new ATOM 0 HG2 ARG A 24 9.909 8.737 3.386 1.00 1.00 H new ATOM 0 HG3 ARG A 24 9.255 7.875 2.008 1.00 1.00 H new ATOM 0 HD2 ARG A 24 11.228 6.298 3.581 1.00 1.00 H new ATOM 0 HD3 ARG A 24 9.797 6.749 4.486 1.00 1.00 H new ATOM 0 HE ARG A 24 8.448 5.419 3.090 1.00 1.00 H new ATOM 0 HH11 ARG A 24 11.775 5.427 1.827 1.00 1.00 H new ATOM 0 HH12 ARG A 24 11.465 4.065 0.746 1.00 1.00 H new ATOM 0 HH21 ARG A 24 8.124 3.636 1.695 1.00 1.00 H new ATOM 0 HH22 ARG A 24 9.452 3.077 0.673 1.00 1.00 H new ATOM 395 N THR A 25 11.251 11.377 0.925 1.00 1.00 N ATOM 396 CA THR A 25 11.812 12.717 0.870 1.00 1.00 C ATOM 397 C THR A 25 12.762 12.902 2.049 1.00 1.00 C ATOM 398 O THR A 25 13.951 13.142 1.870 1.00 1.00 O ATOM 399 CB THR A 25 10.632 13.693 0.967 1.00 1.00 C ATOM 400 OG1 THR A 25 9.753 13.229 1.986 1.00 1.00 O ATOM 401 CG2 THR A 25 9.861 13.744 -0.354 1.00 1.00 C ATOM 0 H THR A 25 10.336 11.349 1.374 1.00 1.00 H new ATOM 0 HA THR A 25 12.372 12.890 -0.049 1.00 1.00 H new ATOM 0 HB THR A 25 11.010 14.690 1.193 1.00 1.00 H new ATOM 0 HG1 THR A 25 8.992 13.841 2.065 1.00 1.00 H new ATOM 0 HG21 THR A 25 9.029 14.442 -0.263 1.00 1.00 H new ATOM 0 HG22 THR A 25 10.527 14.075 -1.151 1.00 1.00 H new ATOM 0 HG23 THR A 25 9.478 12.751 -0.590 1.00 1.00 H new ATOM 409 N ASN A 26 12.180 12.795 3.247 1.00 1.00 N ATOM 410 CA ASN A 26 12.753 12.898 4.589 1.00 1.00 C ATOM 411 C ASN A 26 12.197 14.138 5.270 1.00 1.00 C ATOM 412 O ASN A 26 12.887 15.143 5.426 1.00 1.00 O ATOM 413 CB ASN A 26 14.291 12.838 4.673 1.00 1.00 C ATOM 414 CG ASN A 26 14.876 11.496 4.235 1.00 1.00 C ATOM 415 OD1 ASN A 26 14.154 10.571 3.869 1.00 1.00 O ATOM 416 ND2 ASN A 26 16.198 11.367 4.294 1.00 1.00 N ATOM 0 H ASN A 26 11.178 12.613 3.304 1.00 1.00 H new ATOM 0 HA ASN A 26 12.446 11.996 5.119 1.00 1.00 H new ATOM 0 HB2 ASN A 26 14.712 13.628 4.051 1.00 1.00 H new ATOM 0 HB3 ASN A 26 14.599 13.042 5.699 1.00 1.00 H new ATOM 0 HD21 ASN A 26 16.636 10.484 4.032 1.00 1.00 H new ATOM 0 HD22 ASN A 26 16.774 12.151 4.601 1.00 1.00 H new ATOM 423 N THR A 27 10.936 14.053 5.696 1.00 1.00 N ATOM 424 CA THR A 27 10.247 15.066 6.480 1.00 1.00 C ATOM 425 C THR A 27 10.887 15.166 7.870 1.00 1.00 C ATOM 426 O THR A 27 10.326 14.700 8.859 1.00 1.00 O ATOM 427 CB THR A 27 8.757 14.678 6.538 1.00 1.00 C ATOM 428 OG1 THR A 27 8.361 14.181 5.272 1.00 1.00 O ATOM 429 CG2 THR A 27 7.880 15.876 6.911 1.00 1.00 C ATOM 0 H THR A 27 10.349 13.244 5.494 1.00 1.00 H new ATOM 0 HA THR A 27 10.332 16.054 6.027 1.00 1.00 H new ATOM 0 HB THR A 27 8.629 13.915 7.306 1.00 1.00 H new ATOM 0 HG1 THR A 27 7.414 13.930 5.301 1.00 1.00 H new ATOM 0 HG21 THR A 27 6.835 15.566 6.943 1.00 1.00 H new ATOM 0 HG22 THR A 27 8.177 16.253 7.890 1.00 1.00 H new ATOM 0 HG23 THR A 27 8.003 16.663 6.167 1.00 1.00 H new ATOM 437 N GLY A 28 12.096 15.721 7.941 1.00 1.00 N ATOM 438 CA GLY A 28 12.907 15.723 9.145 1.00 1.00 C ATOM 439 C GLY A 28 13.500 14.334 9.385 1.00 1.00 C ATOM 440 O GLY A 28 14.713 14.158 9.314 1.00 1.00 O ATOM 0 H GLY A 28 12.541 16.187 7.150 1.00 1.00 H new ATOM 0 HA2 GLY A 28 13.707 16.457 9.052 1.00 1.00 H new ATOM 0 HA3 GLY A 28 12.300 16.020 10.000 1.00 1.00 H new ATOM 444 N SER A 29 12.643 13.350 9.665 1.00 1.00 N ATOM 445 CA SER A 29 13.043 11.985 9.955 1.00 1.00 C ATOM 446 C SER A 29 13.230 11.192 8.660 1.00 1.00 C ATOM 447 O SER A 29 14.343 10.827 8.289 1.00 1.00 O ATOM 448 CB SER A 29 11.962 11.356 10.842 1.00 1.00 C ATOM 449 OG SER A 29 10.688 11.551 10.250 1.00 1.00 O ATOM 0 H SER A 29 11.633 13.490 9.695 1.00 1.00 H new ATOM 0 HA SER A 29 14.000 11.972 10.476 1.00 1.00 H new ATOM 0 HB2 SER A 29 12.156 10.291 10.969 1.00 1.00 H new ATOM 0 HB3 SER A 29 11.985 11.805 11.835 1.00 1.00 H new ATOM 0 HG SER A 29 9.998 11.147 10.817 1.00 1.00 H new ATOM 455 N GLY A 30 12.113 10.902 7.993 1.00 1.00 N ATOM 456 CA GLY A 30 12.070 10.015 6.838 1.00 1.00 C ATOM 457 C GLY A 30 12.110 8.548 7.261 1.00 1.00 C ATOM 458 O GLY A 30 12.678 7.713 6.564 1.00 1.00 O ATOM 0 H GLY A 30 11.202 11.284 8.246 1.00 1.00 H new ATOM 0 HA2 GLY A 30 11.163 10.205 6.265 1.00 1.00 H new ATOM 0 HA3 GLY A 30 12.913 10.229 6.181 1.00 1.00 H new ATOM 462 N THR A 31 11.498 8.217 8.397 1.00 1.00 N ATOM 463 CA THR A 31 11.357 6.850 8.852 1.00 1.00 C ATOM 464 C THR A 31 10.537 6.039 7.837 1.00 1.00 C ATOM 465 O THR A 31 9.661 6.589 7.164 1.00 1.00 O ATOM 466 CB THR A 31 10.697 6.875 10.242 1.00 1.00 C ATOM 467 OG1 THR A 31 9.886 8.033 10.367 1.00 1.00 O ATOM 468 CG2 THR A 31 11.761 6.928 11.341 1.00 1.00 C ATOM 0 H THR A 31 11.085 8.903 9.028 1.00 1.00 H new ATOM 0 HA THR A 31 12.329 6.364 8.933 1.00 1.00 H new ATOM 0 HB THR A 31 10.098 5.971 10.347 1.00 1.00 H new ATOM 0 HG1 THR A 31 9.466 8.044 11.252 1.00 1.00 H new ATOM 0 HG21 THR A 31 11.276 6.945 12.317 1.00 1.00 H new ATOM 0 HG22 THR A 31 12.402 6.049 11.270 1.00 1.00 H new ATOM 0 HG23 THR A 31 12.364 7.828 11.220 1.00 1.00 H new ATOM 476 N PRO A 32 10.806 4.732 7.692 1.00 1.00 N ATOM 477 CA PRO A 32 10.010 3.866 6.841 1.00 1.00 C ATOM 478 C PRO A 32 8.612 3.700 7.436 1.00 1.00 C ATOM 479 O PRO A 32 8.424 3.803 8.650 1.00 1.00 O ATOM 480 CB PRO A 32 10.774 2.540 6.788 1.00 1.00 C ATOM 481 CG PRO A 32 11.489 2.500 8.138 1.00 1.00 C ATOM 482 CD PRO A 32 11.825 3.969 8.396 1.00 1.00 C ATOM 0 HA PRO A 32 9.869 4.269 5.838 1.00 1.00 H new ATOM 0 HB2 PRO A 32 10.101 1.692 6.662 1.00 1.00 H new ATOM 0 HB3 PRO A 32 11.479 2.514 5.957 1.00 1.00 H new ATOM 0 HG2 PRO A 32 10.851 2.089 8.920 1.00 1.00 H new ATOM 0 HG3 PRO A 32 12.386 1.882 8.101 1.00 1.00 H new ATOM 0 HD2 PRO A 32 11.815 4.192 9.463 1.00 1.00 H new ATOM 0 HD3 PRO A 32 12.822 4.214 8.029 1.00 1.00 H new HETATM 490 N NH2 A 33 7.614 3.427 6.588 1.00 1.00 N TER 493 NH2 A 33