USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 234 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 GLY N :NH3+ 147:sc= 1.28 (180deg=0.909) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl -121:sc= -1.61 (180deg=-2.32) USER MOD Single : A 10 GLN : amide:sc= -0.159 X(o=-0.16,f=-0.29) USER MOD Single : A 11 LYS NZ :NH3+ -168:sc= 1.2 (180deg=1.04) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.112 K(o=-0.11,f=-0.7) USER MOD Single : A 23 HIS : no HE2:sc= 0.897 K(o=0.9,f=-6.1!) USER MOD Single : A 28 SER OG : rot 67:sc= 0.956 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.144 -3.819 4.565 1.00 0.00 N ATOM 2 CA GLY A 1 -9.808 -3.241 4.280 1.00 0.00 C ATOM 3 C GLY A 1 -9.686 -2.756 2.851 1.00 0.00 C ATOM 4 O GLY A 1 -9.955 -1.591 2.563 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.049 -4.589 5.257 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.766 -3.081 4.952 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.555 -4.193 3.686 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.621 -2.410 4.961 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.041 -3.991 4.474 1.00 0.00 H new ATOM 10 N LEU A 2 -9.288 -3.653 1.955 1.00 0.00 N ATOM 11 CA LEU A 2 -9.085 -3.312 0.551 1.00 0.00 C ATOM 12 C LEU A 2 -10.406 -2.915 -0.105 1.00 0.00 C ATOM 13 O LEU A 2 -11.373 -3.683 -0.068 1.00 0.00 O ATOM 14 CB LEU A 2 -8.468 -4.497 -0.200 1.00 0.00 C ATOM 15 CG LEU A 2 -7.175 -5.065 0.400 1.00 0.00 C ATOM 16 CD1 LEU A 2 -6.754 -6.323 -0.341 1.00 0.00 C ATOM 17 CD2 LEU A 2 -6.059 -4.033 0.355 1.00 0.00 C ATOM 0 H LEU A 2 -9.098 -4.630 2.179 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.402 -2.464 0.502 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.207 -5.297 -0.248 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.266 -4.188 -1.225 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.368 -5.319 1.442 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.835 -6.713 0.097 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.541 -7.073 -0.261 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.583 -6.087 -1.391 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.153 -4.458 0.786 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.870 -3.747 -0.680 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.354 -3.153 0.927 1.00 0.00 H new ATOM 29 N ILE A 3 -10.445 -1.714 -0.692 1.00 0.00 N ATOM 30 CA ILE A 3 -11.636 -1.220 -1.386 1.00 0.00 C ATOM 31 C ILE A 3 -12.785 -1.032 -0.391 1.00 0.00 C ATOM 32 O ILE A 3 -13.787 -1.754 -0.416 1.00 0.00 O ATOM 33 CB ILE A 3 -12.063 -2.167 -2.533 1.00 0.00 C ATOM 34 CG1 ILE A 3 -10.854 -2.525 -3.404 1.00 0.00 C ATOM 35 CG2 ILE A 3 -13.142 -1.514 -3.386 1.00 0.00 C ATOM 36 CD1 ILE A 3 -11.152 -3.560 -4.467 1.00 0.00 C ATOM 0 H ILE A 3 -9.659 -1.064 -0.699 1.00 0.00 H new ATOM 0 HA ILE A 3 -11.388 -0.257 -1.832 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.466 -3.080 -2.095 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.484 -1.620 -3.885 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.054 -2.896 -2.764 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.432 -2.192 -4.188 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -14.011 -1.293 -2.767 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.757 -0.589 -3.815 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.248 -3.761 -5.042 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.493 -4.481 -3.993 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -11.930 -3.185 -5.132 1.00 0.00 H new ATOM 48 N GLU A 4 -12.615 -0.063 0.497 1.00 0.00 N ATOM 49 CA GLU A 4 -13.563 0.178 1.577 1.00 0.00 C ATOM 50 C GLU A 4 -13.706 1.673 1.866 1.00 0.00 C ATOM 51 O GLU A 4 -14.808 2.174 2.094 1.00 0.00 O ATOM 52 CB GLU A 4 -13.071 -0.539 2.834 1.00 0.00 C ATOM 53 CG GLU A 4 -14.010 -0.450 4.021 1.00 0.00 C ATOM 54 CD GLU A 4 -13.409 -1.067 5.263 1.00 0.00 C ATOM 55 OE1 GLU A 4 -13.291 -2.308 5.319 1.00 0.00 O ATOM 56 OE2 GLU A 4 -13.029 -0.315 6.186 1.00 0.00 O ATOM 0 H GLU A 4 -11.820 0.576 0.490 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.539 -0.203 1.277 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.907 -1.590 2.596 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.105 -0.122 3.120 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.251 0.595 4.215 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -14.946 -0.954 3.782 1.00 0.00 H new ATOM 63 N SER A 5 -12.584 2.376 1.847 1.00 0.00 N ATOM 64 CA SER A 5 -12.539 3.783 2.225 1.00 0.00 C ATOM 65 C SER A 5 -11.527 4.527 1.358 1.00 0.00 C ATOM 66 O SER A 5 -11.016 3.961 0.397 1.00 0.00 O ATOM 67 CB SER A 5 -12.172 3.890 3.708 1.00 0.00 C ATOM 68 OG SER A 5 -11.011 3.125 3.999 1.00 0.00 O ATOM 0 H SER A 5 -11.681 1.990 1.570 1.00 0.00 H new ATOM 0 HA SER A 5 -13.516 4.240 2.067 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.000 4.934 3.970 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.005 3.542 4.319 1.00 0.00 H new ATOM 0 HG SER A 5 -10.794 3.209 4.951 1.00 0.00 H new ATOM 74 N ILE A 6 -11.246 5.791 1.672 1.00 0.00 N ATOM 75 CA ILE A 6 -10.277 6.566 0.894 1.00 0.00 C ATOM 76 C ILE A 6 -9.311 7.332 1.809 1.00 0.00 C ATOM 77 O ILE A 6 -9.361 8.560 1.917 1.00 0.00 O ATOM 78 CB ILE A 6 -10.970 7.555 -0.078 1.00 0.00 C ATOM 79 CG1 ILE A 6 -11.997 6.824 -0.953 1.00 0.00 C ATOM 80 CG2 ILE A 6 -9.936 8.253 -0.962 1.00 0.00 C ATOM 81 CD1 ILE A 6 -12.731 7.729 -1.918 1.00 0.00 C ATOM 0 H ILE A 6 -11.669 6.297 2.450 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.710 5.847 0.302 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.489 8.306 0.517 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -11.489 6.042 -1.518 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.724 6.330 -0.308 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.441 8.943 -1.638 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.236 8.806 -0.336 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.393 7.508 -1.544 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.439 7.141 -2.501 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.269 8.496 -1.360 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -12.014 8.203 -2.588 1.00 0.00 H new ATOM 93 N ALA A 7 -8.465 6.591 2.500 1.00 0.00 N ATOM 94 CA ALA A 7 -7.379 7.172 3.282 1.00 0.00 C ATOM 95 C ALA A 7 -6.100 7.171 2.445 1.00 0.00 C ATOM 96 O ALA A 7 -6.039 6.466 1.441 1.00 0.00 O ATOM 97 CB ALA A 7 -7.194 6.407 4.582 1.00 0.00 C ATOM 0 H ALA A 7 -8.507 5.573 2.538 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.623 8.202 3.542 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.380 6.853 5.154 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.114 6.452 5.165 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.955 5.367 4.361 1.00 0.00 H new ATOM 103 N CYS A 8 -5.103 7.977 2.802 1.00 0.00 N ATOM 104 CA CYS A 8 -3.864 7.992 2.029 1.00 0.00 C ATOM 105 C CYS A 8 -2.614 7.972 2.909 1.00 0.00 C ATOM 106 O CYS A 8 -2.467 8.757 3.849 1.00 0.00 O ATOM 107 CB CYS A 8 -3.817 9.186 1.082 1.00 0.00 C ATOM 108 SG CYS A 8 -2.235 9.377 0.196 1.00 0.00 S ATOM 0 H CYS A 8 -5.125 8.612 3.600 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.864 7.073 1.444 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.620 9.088 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.014 10.095 1.651 1.00 0.00 H new ATOM 113 N MET A 9 -1.733 7.041 2.576 1.00 0.00 N ATOM 114 CA MET A 9 -0.425 6.904 3.195 1.00 0.00 C ATOM 115 C MET A 9 0.652 7.273 2.181 1.00 0.00 C ATOM 116 O MET A 9 0.400 7.302 0.972 1.00 0.00 O ATOM 117 CB MET A 9 -0.213 5.461 3.662 1.00 0.00 C ATOM 118 CG MET A 9 -1.296 4.954 4.601 1.00 0.00 C ATOM 119 SD MET A 9 -1.338 5.836 6.177 1.00 0.00 S ATOM 120 CE MET A 9 0.145 5.213 6.965 1.00 0.00 C ATOM 0 H MET A 9 -1.912 6.345 1.852 1.00 0.00 H new ATOM 0 HA MET A 9 -0.365 7.568 4.057 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.168 4.810 2.789 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.752 5.389 4.163 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.266 5.049 4.112 1.00 0.00 H new ATOM 0 HG3 MET A 9 -1.137 3.892 4.790 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.119 4.729 7.905 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.630 4.491 6.308 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.827 6.040 7.162 1.00 0.00 H new ATOM 130 N GLN A 10 1.848 7.544 2.676 1.00 0.00 N ATOM 131 CA GLN A 10 2.957 7.951 1.825 1.00 0.00 C ATOM 132 C GLN A 10 3.785 6.753 1.374 1.00 0.00 C ATOM 133 O GLN A 10 3.541 5.623 1.797 1.00 0.00 O ATOM 134 CB GLN A 10 3.842 8.954 2.563 1.00 0.00 C ATOM 135 CG GLN A 10 3.133 10.262 2.875 1.00 0.00 C ATOM 136 CD GLN A 10 2.655 10.974 1.623 1.00 0.00 C ATOM 137 OE1 GLN A 10 1.535 10.758 1.160 1.00 0.00 O ATOM 138 NE2 GLN A 10 3.502 11.822 1.060 1.00 0.00 N ATOM 0 H GLN A 10 2.078 7.489 3.668 1.00 0.00 H new ATOM 0 HA GLN A 10 2.541 8.423 0.935 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.190 8.506 3.494 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.726 9.162 1.960 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.281 10.064 3.525 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.809 10.916 3.426 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.422 11.974 1.474 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.235 12.323 0.213 1.00 0.00 H new ATOM 147 N LYS A 11 4.763 7.015 0.516 1.00 0.00 N ATOM 148 CA LYS A 11 5.635 5.978 -0.016 1.00 0.00 C ATOM 149 C LYS A 11 6.320 5.201 1.105 1.00 0.00 C ATOM 150 O LYS A 11 6.969 5.786 1.976 1.00 0.00 O ATOM 151 CB LYS A 11 6.685 6.606 -0.938 1.00 0.00 C ATOM 152 CG LYS A 11 7.695 5.607 -1.496 1.00 0.00 C ATOM 153 CD LYS A 11 8.786 6.300 -2.311 1.00 0.00 C ATOM 154 CE LYS A 11 8.241 6.878 -3.616 1.00 0.00 C ATOM 155 NZ LYS A 11 7.842 5.812 -4.572 1.00 0.00 N ATOM 0 H LYS A 11 4.973 7.951 0.170 1.00 0.00 H new ATOM 0 HA LYS A 11 5.024 5.277 -0.585 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.178 7.097 -1.768 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.220 7.380 -0.388 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.151 5.053 -0.675 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.179 4.880 -2.123 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.230 7.099 -1.718 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.581 5.588 -2.533 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.381 7.512 -3.401 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.998 7.513 -4.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.672 6.231 -5.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.602 5.106 -4.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.972 5.352 -4.236 1.00 0.00 H new ATOM 169 N GLY A 12 6.167 3.884 1.074 1.00 0.00 N ATOM 170 CA GLY A 12 6.811 3.026 2.049 1.00 0.00 C ATOM 171 C GLY A 12 6.026 2.864 3.336 1.00 0.00 C ATOM 172 O GLY A 12 6.535 2.295 4.304 1.00 0.00 O ATOM 0 H GLY A 12 5.602 3.390 0.383 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.970 2.043 1.605 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.795 3.433 2.283 1.00 0.00 H new ATOM 176 N LEU A 13 4.792 3.347 3.366 1.00 0.00 N ATOM 177 CA LEU A 13 3.986 3.256 4.574 1.00 0.00 C ATOM 178 C LEU A 13 3.044 2.061 4.509 1.00 0.00 C ATOM 179 O LEU A 13 2.699 1.594 3.424 1.00 0.00 O ATOM 180 CB LEU A 13 3.181 4.538 4.788 1.00 0.00 C ATOM 181 CG LEU A 13 3.992 5.814 5.039 1.00 0.00 C ATOM 182 CD1 LEU A 13 3.125 6.850 5.724 1.00 0.00 C ATOM 183 CD2 LEU A 13 5.235 5.539 5.873 1.00 0.00 C ATOM 0 H LEU A 13 4.332 3.801 2.577 1.00 0.00 H new ATOM 0 HA LEU A 13 4.665 3.122 5.416 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.553 4.698 3.911 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.513 4.385 5.635 1.00 0.00 H new ATOM 0 HG LEU A 13 4.321 6.195 4.072 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.708 7.754 5.899 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.271 7.086 5.090 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.771 6.456 6.677 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.782 6.469 6.028 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.942 5.125 6.838 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.873 4.826 5.351 1.00 0.00 H new ATOM 195 N PRO A 14 2.626 1.547 5.680 1.00 0.00 N ATOM 196 CA PRO A 14 1.710 0.405 5.774 1.00 0.00 C ATOM 197 C PRO A 14 0.311 0.759 5.291 1.00 0.00 C ATOM 198 O PRO A 14 -0.305 1.705 5.788 1.00 0.00 O ATOM 199 CB PRO A 14 1.676 0.071 7.274 1.00 0.00 C ATOM 200 CG PRO A 14 2.793 0.843 7.887 1.00 0.00 C ATOM 201 CD PRO A 14 3.015 2.038 7.006 1.00 0.00 C ATOM 0 HA PRO A 14 2.042 -0.426 5.152 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.719 0.350 7.715 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.803 -0.999 7.439 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.542 1.150 8.902 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.696 0.235 7.952 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.406 2.887 7.317 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.054 2.367 7.026 1.00 0.00 H new ATOM 209 N CYS A 15 -0.193 -0.004 4.334 1.00 0.00 N ATOM 210 CA CYS A 15 -1.510 0.249 3.783 1.00 0.00 C ATOM 211 C CYS A 15 -2.322 -1.039 3.781 1.00 0.00 C ATOM 212 O CYS A 15 -1.807 -2.100 3.442 1.00 0.00 O ATOM 213 CB CYS A 15 -1.393 0.812 2.364 1.00 0.00 C ATOM 214 SG CYS A 15 -0.921 -0.411 1.099 1.00 0.00 S ATOM 0 H CYS A 15 0.292 -0.803 3.924 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.020 0.987 4.402 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.348 1.255 2.083 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.657 1.616 2.366 1.00 0.00 H new ATOM 219 N MET A 16 -3.579 -0.957 4.189 1.00 0.00 N ATOM 220 CA MET A 16 -4.424 -2.149 4.277 1.00 0.00 C ATOM 221 C MET A 16 -5.669 -1.981 3.427 1.00 0.00 C ATOM 222 O MET A 16 -6.580 -2.806 3.454 1.00 0.00 O ATOM 223 CB MET A 16 -4.812 -2.462 5.731 1.00 0.00 C ATOM 224 CG MET A 16 -3.675 -3.040 6.567 1.00 0.00 C ATOM 225 SD MET A 16 -2.338 -1.865 6.867 1.00 0.00 S ATOM 226 CE MET A 16 -1.052 -2.969 7.443 1.00 0.00 C ATOM 0 H MET A 16 -4.038 -0.088 4.463 1.00 0.00 H new ATOM 0 HA MET A 16 -3.845 -2.991 3.897 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.169 -1.548 6.205 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.643 -3.167 5.730 1.00 0.00 H new ATOM 0 HG2 MET A 16 -4.073 -3.379 7.524 1.00 0.00 H new ATOM 0 HG3 MET A 16 -3.271 -3.917 6.061 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.155 -2.394 7.672 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.391 -3.485 8.341 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.826 -3.701 6.667 1.00 0.00 H new ATOM 236 N GLU A 17 -5.688 -0.900 2.675 1.00 0.00 N ATOM 237 CA GLU A 17 -6.763 -0.610 1.747 1.00 0.00 C ATOM 238 C GLU A 17 -6.153 -0.282 0.388 1.00 0.00 C ATOM 239 O GLU A 17 -5.153 0.417 0.332 1.00 0.00 O ATOM 240 CB GLU A 17 -7.618 0.545 2.302 1.00 0.00 C ATOM 241 CG GLU A 17 -8.082 1.560 1.267 1.00 0.00 C ATOM 242 CD GLU A 17 -9.255 1.085 0.445 1.00 0.00 C ATOM 243 OE1 GLU A 17 -10.394 1.210 0.921 1.00 0.00 O ATOM 244 OE2 GLU A 17 -9.045 0.600 -0.687 1.00 0.00 O ATOM 0 H GLU A 17 -4.953 -0.193 2.690 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.422 -1.469 1.624 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.495 0.124 2.793 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.043 1.067 3.067 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.354 2.486 1.774 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.252 1.794 0.601 1.00 0.00 H new ATOM 251 N HIS A 18 -6.709 -0.814 -0.692 1.00 0.00 N ATOM 252 CA HIS A 18 -6.091 -0.688 -2.016 1.00 0.00 C ATOM 253 C HIS A 18 -5.743 0.765 -2.338 1.00 0.00 C ATOM 254 O HIS A 18 -4.635 1.068 -2.791 1.00 0.00 O ATOM 255 CB HIS A 18 -7.029 -1.250 -3.089 1.00 0.00 C ATOM 256 CG HIS A 18 -6.464 -1.194 -4.476 1.00 0.00 C ATOM 257 ND1 HIS A 18 -5.465 -2.032 -4.921 1.00 0.00 N ATOM 258 CD2 HIS A 18 -6.757 -0.377 -5.512 1.00 0.00 C ATOM 259 CE1 HIS A 18 -5.162 -1.728 -6.167 1.00 0.00 C ATOM 260 NE2 HIS A 18 -5.933 -0.730 -6.552 1.00 0.00 N ATOM 0 H HIS A 18 -7.585 -1.337 -0.683 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.164 -1.261 -2.006 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.266 -2.286 -2.845 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.966 -0.694 -3.066 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.500 0.407 -5.520 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.410 -2.214 -6.771 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.919 -0.291 -7.473 1.00 0.00 H new ATOM 269 N VAL A 19 -6.693 1.652 -2.091 1.00 0.00 N ATOM 270 CA VAL A 19 -6.528 3.067 -2.384 1.00 0.00 C ATOM 271 C VAL A 19 -5.895 3.827 -1.220 1.00 0.00 C ATOM 272 O VAL A 19 -5.729 5.046 -1.291 1.00 0.00 O ATOM 273 CB VAL A 19 -7.860 3.725 -2.762 1.00 0.00 C ATOM 274 CG1 VAL A 19 -8.541 2.934 -3.864 1.00 0.00 C ATOM 275 CG2 VAL A 19 -8.756 3.866 -1.551 1.00 0.00 C ATOM 0 H VAL A 19 -7.597 1.413 -1.683 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.852 3.122 -3.237 1.00 0.00 H new ATOM 0 HB VAL A 19 -7.659 4.728 -3.138 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.486 3.411 -4.124 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.896 2.904 -4.742 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.731 1.918 -3.518 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.695 4.335 -1.846 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -8.959 2.880 -1.132 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.261 4.484 -0.802 1.00 0.00 H new ATOM 285 N ASP A 20 -5.556 3.101 -0.155 1.00 0.00 N ATOM 286 CA ASP A 20 -5.018 3.705 1.073 1.00 0.00 C ATOM 287 C ASP A 20 -3.704 4.406 0.778 1.00 0.00 C ATOM 288 O ASP A 20 -3.250 5.245 1.534 1.00 0.00 O ATOM 289 CB ASP A 20 -4.815 2.641 2.159 1.00 0.00 C ATOM 290 CG ASP A 20 -4.461 3.212 3.517 1.00 0.00 C ATOM 291 OD1 ASP A 20 -5.216 4.062 4.033 1.00 0.00 O ATOM 292 OD2 ASP A 20 -3.441 2.788 4.091 1.00 0.00 O ATOM 0 H ASP A 20 -5.644 2.086 -0.114 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.738 4.437 1.439 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.726 2.050 2.250 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.024 1.960 1.844 1.00 0.00 H new ATOM 297 N CYS A 21 -3.090 4.033 -0.318 1.00 0.00 N ATOM 298 CA CYS A 21 -1.985 4.790 -0.866 1.00 0.00 C ATOM 299 C CYS A 21 -2.512 5.650 -2.007 1.00 0.00 C ATOM 300 O CYS A 21 -3.204 5.145 -2.887 1.00 0.00 O ATOM 301 CB CYS A 21 -0.898 3.840 -1.364 1.00 0.00 C ATOM 302 SG CYS A 21 -0.306 2.690 -0.090 1.00 0.00 S ATOM 0 H CYS A 21 -3.338 3.202 -0.855 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.547 5.429 -0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.284 3.268 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.056 4.425 -1.734 1.00 0.00 H new ATOM 307 N CYS A 22 -2.212 6.950 -1.974 1.00 0.00 N ATOM 308 CA CYS A 22 -2.615 7.872 -3.045 1.00 0.00 C ATOM 309 C CYS A 22 -2.226 7.350 -4.429 1.00 0.00 C ATOM 310 O CYS A 22 -2.868 7.685 -5.424 1.00 0.00 O ATOM 311 CB CYS A 22 -1.993 9.257 -2.843 1.00 0.00 C ATOM 312 SG CYS A 22 -2.779 10.265 -1.542 1.00 0.00 S ATOM 0 H CYS A 22 -1.690 7.391 -1.217 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.701 7.947 -2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.938 9.134 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.042 9.803 -3.785 1.00 0.00 H new ATOM 317 N HIS A 23 -1.166 6.544 -4.491 1.00 0.00 N ATOM 318 CA HIS A 23 -0.711 5.965 -5.757 1.00 0.00 C ATOM 319 C HIS A 23 -1.624 4.817 -6.198 1.00 0.00 C ATOM 320 O HIS A 23 -1.598 4.403 -7.357 1.00 0.00 O ATOM 321 CB HIS A 23 0.748 5.493 -5.652 1.00 0.00 C ATOM 322 CG HIS A 23 1.706 6.589 -5.279 1.00 0.00 C ATOM 323 ND1 HIS A 23 2.882 6.369 -4.590 1.00 0.00 N ATOM 324 CD2 HIS A 23 1.656 7.924 -5.504 1.00 0.00 C ATOM 325 CE1 HIS A 23 3.507 7.516 -4.411 1.00 0.00 C ATOM 326 NE2 HIS A 23 2.785 8.474 -4.956 1.00 0.00 N ATOM 0 H HIS A 23 -0.606 6.277 -3.681 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.761 6.745 -6.517 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.812 4.697 -4.910 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.053 5.064 -6.607 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.216 5.460 -4.269 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.871 8.457 -6.020 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.451 7.648 -3.903 1.00 0.00 H new ATOM 335 N GLY A 24 -2.427 4.308 -5.270 1.00 0.00 N ATOM 336 CA GLY A 24 -3.471 3.359 -5.612 1.00 0.00 C ATOM 337 C GLY A 24 -3.019 1.914 -5.710 1.00 0.00 C ATOM 338 O GLY A 24 -3.758 1.079 -6.222 1.00 0.00 O ATOM 0 H GLY A 24 -2.372 4.538 -4.278 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.261 3.427 -4.864 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.909 3.652 -6.566 1.00 0.00 H new ATOM 342 N VAL A 25 -1.821 1.595 -5.242 1.00 0.00 N ATOM 343 CA VAL A 25 -1.341 0.221 -5.325 1.00 0.00 C ATOM 344 C VAL A 25 -0.877 -0.306 -3.972 1.00 0.00 C ATOM 345 O VAL A 25 0.154 0.125 -3.447 1.00 0.00 O ATOM 346 CB VAL A 25 -0.185 0.086 -6.326 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.177 -1.375 -6.509 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.544 0.725 -7.657 1.00 0.00 C ATOM 0 H VAL A 25 -1.174 2.253 -4.809 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.190 -0.372 -5.666 1.00 0.00 H new ATOM 0 HB VAL A 25 0.683 0.612 -5.928 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.998 -1.460 -7.221 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.482 -1.797 -5.551 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.688 -1.920 -6.886 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.291 0.617 -8.350 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.425 0.234 -8.071 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.756 1.784 -7.507 1.00 0.00 H new ATOM 358 N CYS A 26 -1.645 -1.228 -3.408 1.00 0.00 N ATOM 359 CA CYS A 26 -1.236 -1.927 -2.195 1.00 0.00 C ATOM 360 C CYS A 26 -0.846 -3.369 -2.489 1.00 0.00 C ATOM 361 O CYS A 26 -1.631 -4.136 -3.047 1.00 0.00 O ATOM 362 CB CYS A 26 -2.335 -1.878 -1.138 1.00 0.00 C ATOM 363 SG CYS A 26 -2.417 -0.284 -0.268 1.00 0.00 S ATOM 0 H CYS A 26 -2.556 -1.510 -3.770 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.358 -1.413 -1.804 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.296 -2.076 -1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.168 -2.673 -0.412 1.00 0.00 H new ATOM 368 N ASP A 27 0.372 -3.728 -2.114 1.00 0.00 N ATOM 369 CA ASP A 27 0.867 -5.090 -2.275 1.00 0.00 C ATOM 370 C ASP A 27 1.858 -5.380 -1.164 1.00 0.00 C ATOM 371 O ASP A 27 2.708 -4.530 -0.891 1.00 0.00 O ATOM 372 CB ASP A 27 1.567 -5.244 -3.626 1.00 0.00 C ATOM 373 CG ASP A 27 1.881 -6.689 -3.954 1.00 0.00 C ATOM 374 OD1 ASP A 27 2.853 -7.243 -3.393 1.00 0.00 O ATOM 375 OD2 ASP A 27 1.157 -7.279 -4.783 1.00 0.00 O ATOM 0 H ASP A 27 1.044 -3.088 -1.691 1.00 0.00 H new ATOM 0 HA ASP A 27 0.030 -5.787 -2.231 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.935 -4.826 -4.409 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.491 -4.667 -3.621 1.00 0.00 H new ATOM 380 N SER A 28 1.761 -6.554 -0.520 1.00 0.00 N ATOM 381 CA SER A 28 2.651 -6.856 0.596 1.00 0.00 C ATOM 382 C SER A 28 2.481 -5.756 1.633 1.00 0.00 C ATOM 383 O SER A 28 3.416 -5.000 1.899 1.00 0.00 O ATOM 384 CB SER A 28 4.097 -6.956 0.109 1.00 0.00 C ATOM 385 OG SER A 28 4.193 -7.834 -1.006 1.00 0.00 O ATOM 0 H SER A 28 1.091 -7.288 -0.750 1.00 0.00 H new ATOM 0 HA SER A 28 2.402 -7.818 1.043 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.462 -5.967 -0.168 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.734 -7.316 0.917 1.00 0.00 H new ATOM 0 HG SER A 28 3.731 -7.438 -1.775 1.00 0.00 H new ATOM 391 N LEU A 29 1.295 -5.727 2.251 1.00 0.00 N ATOM 392 CA LEU A 29 0.592 -4.485 2.571 1.00 0.00 C ATOM 393 C LEU A 29 1.503 -3.384 3.096 1.00 0.00 C ATOM 394 O LEU A 29 1.695 -3.188 4.299 1.00 0.00 O ATOM 395 CB LEU A 29 -0.506 -4.772 3.598 1.00 0.00 C ATOM 396 CG LEU A 29 -1.609 -5.728 3.135 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.679 -5.866 4.202 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.223 -5.250 1.831 1.00 0.00 C ATOM 0 H LEU A 29 0.797 -6.568 2.543 1.00 0.00 H new ATOM 0 HA LEU A 29 0.168 -4.117 1.637 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.042 -5.186 4.493 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.966 -3.827 3.886 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.160 -6.707 2.966 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.454 -6.549 3.854 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.233 -6.258 5.116 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.120 -4.890 4.403 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.004 -5.944 1.521 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.654 -4.259 1.973 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.452 -5.203 1.062 1.00 0.00 H new ATOM 410 N PHE A 30 2.017 -2.667 2.108 1.00 0.00 N ATOM 411 CA PHE A 30 2.702 -1.402 2.222 1.00 0.00 C ATOM 412 C PHE A 30 2.460 -0.702 0.895 1.00 0.00 C ATOM 413 O PHE A 30 2.120 -1.375 -0.085 1.00 0.00 O ATOM 414 CB PHE A 30 4.211 -1.586 2.443 1.00 0.00 C ATOM 415 CG PHE A 30 4.612 -1.898 3.856 1.00 0.00 C ATOM 416 CD1 PHE A 30 4.887 -0.878 4.750 1.00 0.00 C ATOM 417 CD2 PHE A 30 4.734 -3.209 4.282 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.274 -1.159 6.044 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.117 -3.496 5.577 1.00 0.00 C ATOM 420 CZ PHE A 30 5.388 -2.469 6.459 1.00 0.00 C ATOM 0 H PHE A 30 1.959 -2.982 1.140 1.00 0.00 H new ATOM 0 HA PHE A 30 2.333 -0.835 3.077 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.562 -2.389 1.796 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.723 -0.676 2.128 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.798 0.150 4.431 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.528 -4.016 3.594 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.487 -0.354 6.731 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.205 -4.523 5.900 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.689 -2.691 7.472 1.00 0.00 H new ATOM 430 N CYS A 31 2.589 0.611 0.844 1.00 0.00 N ATOM 431 CA CYS A 31 2.510 1.313 -0.430 1.00 0.00 C ATOM 432 C CYS A 31 3.561 0.770 -1.392 1.00 0.00 C ATOM 433 O CYS A 31 4.755 1.037 -1.238 1.00 0.00 O ATOM 434 CB CYS A 31 2.696 2.817 -0.234 1.00 0.00 C ATOM 435 SG CYS A 31 1.333 3.604 0.674 1.00 0.00 S ATOM 0 H CYS A 31 2.747 1.208 1.655 1.00 0.00 H new ATOM 0 HA CYS A 31 1.520 1.146 -0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.629 2.993 0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.795 3.293 -1.210 1.00 0.00 H new ATOM 440 N LEU A 32 3.097 -0.006 -2.375 1.00 0.00 N ATOM 441 CA LEU A 32 3.970 -0.678 -3.330 1.00 0.00 C ATOM 442 C LEU A 32 4.796 0.349 -4.094 1.00 0.00 C ATOM 443 O LEU A 32 5.995 0.172 -4.305 1.00 0.00 O ATOM 444 CB LEU A 32 3.111 -1.534 -4.281 1.00 0.00 C ATOM 445 CG LEU A 32 3.856 -2.485 -5.230 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.344 -1.748 -6.463 1.00 0.00 C ATOM 447 CD2 LEU A 32 5.020 -3.160 -4.517 1.00 0.00 C ATOM 0 H LEU A 32 2.104 -0.184 -2.528 1.00 0.00 H new ATOM 0 HA LEU A 32 4.665 -1.334 -2.805 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.426 -2.128 -3.676 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.502 -0.861 -4.885 1.00 0.00 H new ATOM 0 HG LEU A 32 3.155 -3.256 -5.549 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.868 -2.443 -7.119 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.492 -1.321 -6.993 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.023 -0.949 -6.164 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.532 -3.828 -5.209 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.718 -2.402 -4.161 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.644 -3.733 -3.670 1.00 0.00 H new ATOM 459 N TYR A 33 4.146 1.424 -4.490 1.00 0.00 N ATOM 460 CA TYR A 33 4.828 2.531 -5.130 1.00 0.00 C ATOM 461 C TYR A 33 5.067 3.638 -4.119 1.00 0.00 C ATOM 462 O TYR A 33 6.233 3.836 -3.718 1.00 0.00 O ATOM 463 CB TYR A 33 4.026 3.056 -6.320 1.00 0.00 C ATOM 464 CG TYR A 33 4.060 2.133 -7.513 1.00 0.00 C ATOM 465 CD1 TYR A 33 5.176 2.081 -8.335 1.00 0.00 C ATOM 466 CD2 TYR A 33 2.985 1.312 -7.813 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.217 1.240 -9.428 1.00 0.00 C ATOM 468 CE2 TYR A 33 3.017 0.467 -8.903 1.00 0.00 C ATOM 469 CZ TYR A 33 4.135 0.435 -9.709 1.00 0.00 C ATOM 470 OH TYR A 33 4.176 -0.410 -10.797 1.00 0.00 O ATOM 471 OXT TYR A 33 4.082 4.276 -3.702 1.00 0.00 O ATOM 0 H TYR A 33 3.141 1.555 -4.379 1.00 0.00 H new ATOM 0 HA TYR A 33 5.788 2.177 -5.507 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.991 3.206 -6.014 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.417 4.031 -6.612 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.027 2.709 -8.116 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.108 1.334 -7.183 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.093 1.213 -10.060 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.170 -0.166 -9.124 1.00 0.00 H new ATOM 0 HH TYR A 33 3.335 -0.910 -10.855 1.00 0.00 H new TER 481 TYR A 33