USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 227 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+ -112:sc= 0.0897 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN :FLIP amide:sc= -0.898 F(o=-1.9!,f=-0.9) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl -160:sc= -0.14 (180deg=-0.71) USER MOD Single : A 18 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-4.1!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0292 X(o=-0.029,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.756 -10.124 -1.358 1.00 0.00 N ATOM 2 CA GLY A 1 -7.281 -8.733 -1.538 1.00 0.00 C ATOM 3 C GLY A 1 -8.312 -7.866 -2.227 1.00 0.00 C ATOM 4 O GLY A 1 -9.281 -8.381 -2.788 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.901 -10.313 -0.346 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.654 -10.253 -1.866 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.047 -10.785 -1.735 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.038 -8.304 -0.566 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.361 -8.737 -2.123 1.00 0.00 H new ATOM 10 N LEU A 2 -8.094 -6.552 -2.177 1.00 0.00 N ATOM 11 CA LEU A 2 -8.971 -5.569 -2.813 1.00 0.00 C ATOM 12 C LEU A 2 -10.338 -5.514 -2.131 1.00 0.00 C ATOM 13 O LEU A 2 -10.617 -6.282 -1.208 1.00 0.00 O ATOM 14 CB LEU A 2 -9.134 -5.839 -4.320 1.00 0.00 C ATOM 15 CG LEU A 2 -7.926 -5.486 -5.198 1.00 0.00 C ATOM 16 CD1 LEU A 2 -6.773 -6.454 -4.975 1.00 0.00 C ATOM 17 CD2 LEU A 2 -8.327 -5.465 -6.663 1.00 0.00 C ATOM 0 H LEU A 2 -7.299 -6.137 -1.691 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.491 -4.597 -2.696 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.362 -6.896 -4.458 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.996 -5.277 -4.679 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.583 -4.492 -4.911 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.934 -6.174 -5.613 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.463 -6.416 -3.931 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.095 -7.466 -5.222 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.460 -5.213 -7.274 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.702 -6.447 -6.952 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.108 -4.720 -6.816 1.00 0.00 H new ATOM 29 N ILE A 3 -11.176 -4.591 -2.601 1.00 0.00 N ATOM 30 CA ILE A 3 -12.504 -4.358 -2.031 1.00 0.00 C ATOM 31 C ILE A 3 -12.380 -3.983 -0.556 1.00 0.00 C ATOM 32 O ILE A 3 -12.611 -4.799 0.335 1.00 0.00 O ATOM 33 CB ILE A 3 -13.451 -5.579 -2.200 1.00 0.00 C ATOM 34 CG1 ILE A 3 -13.588 -5.963 -3.679 1.00 0.00 C ATOM 35 CG2 ILE A 3 -14.830 -5.280 -1.615 1.00 0.00 C ATOM 36 CD1 ILE A 3 -12.589 -7.002 -4.145 1.00 0.00 C ATOM 0 H ILE A 3 -10.954 -3.982 -3.389 1.00 0.00 H new ATOM 0 HA ILE A 3 -12.952 -3.532 -2.584 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.012 -6.417 -1.658 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.596 -6.340 -3.853 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.474 -5.066 -4.288 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.476 -6.148 -1.744 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -14.734 -5.054 -0.553 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -15.266 -4.424 -2.130 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.754 -7.217 -5.201 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.577 -6.622 -4.006 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.717 -7.916 -3.564 1.00 0.00 H new ATOM 48 N GLU A 4 -11.987 -2.741 -0.308 1.00 0.00 N ATOM 49 CA GLU A 4 -11.761 -2.270 1.047 1.00 0.00 C ATOM 50 C GLU A 4 -11.953 -0.759 1.123 1.00 0.00 C ATOM 51 O GLU A 4 -12.712 -0.259 1.952 1.00 0.00 O ATOM 52 CB GLU A 4 -10.351 -2.663 1.508 1.00 0.00 C ATOM 53 CG GLU A 4 -10.055 -2.314 2.956 1.00 0.00 C ATOM 54 CD GLU A 4 -11.055 -2.921 3.919 1.00 0.00 C ATOM 55 OE1 GLU A 4 -11.110 -4.163 4.028 1.00 0.00 O ATOM 56 OE2 GLU A 4 -11.803 -2.159 4.563 1.00 0.00 O ATOM 0 H GLU A 4 -11.818 -2.042 -1.031 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.487 -2.738 1.711 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.221 -3.736 1.370 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.620 -2.168 0.869 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.054 -2.661 3.212 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.057 -1.230 3.072 1.00 0.00 H new ATOM 63 N SER A 5 -11.274 -0.040 0.245 1.00 0.00 N ATOM 64 CA SER A 5 -11.390 1.409 0.191 1.00 0.00 C ATOM 65 C SER A 5 -11.165 1.904 -1.231 1.00 0.00 C ATOM 66 O SER A 5 -10.072 1.742 -1.781 1.00 0.00 O ATOM 67 CB SER A 5 -10.386 2.060 1.145 1.00 0.00 C ATOM 68 OG SER A 5 -10.486 3.472 1.108 1.00 0.00 O ATOM 0 H SER A 5 -10.634 -0.437 -0.443 1.00 0.00 H new ATOM 0 HA SER A 5 -12.396 1.689 0.503 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.564 1.707 2.161 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.374 1.757 0.875 1.00 0.00 H new ATOM 0 HG SER A 5 -9.835 3.862 1.728 1.00 0.00 H new ATOM 74 N ILE A 6 -12.204 2.500 -1.818 1.00 0.00 N ATOM 75 CA ILE A 6 -12.150 2.997 -3.194 1.00 0.00 C ATOM 76 C ILE A 6 -11.748 1.862 -4.133 1.00 0.00 C ATOM 77 O ILE A 6 -10.803 1.982 -4.915 1.00 0.00 O ATOM 78 CB ILE A 6 -11.164 4.187 -3.331 1.00 0.00 C ATOM 79 CG1 ILE A 6 -11.396 5.211 -2.211 1.00 0.00 C ATOM 80 CG2 ILE A 6 -11.323 4.863 -4.690 1.00 0.00 C ATOM 81 CD1 ILE A 6 -10.482 6.416 -2.286 1.00 0.00 C ATOM 0 H ILE A 6 -13.101 2.651 -1.357 1.00 0.00 H new ATOM 0 HA ILE A 6 -13.141 3.360 -3.466 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.150 3.797 -3.248 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.432 5.549 -2.249 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.256 4.720 -1.248 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.623 5.695 -4.767 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -11.118 4.142 -5.481 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.342 5.236 -4.794 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -10.706 7.094 -1.462 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.444 6.090 -2.216 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -10.638 6.932 -3.233 1.00 0.00 H new ATOM 93 N ALA A 7 -12.471 0.744 -4.012 1.00 0.00 N ATOM 94 CA ALA A 7 -12.178 -0.501 -4.739 1.00 0.00 C ATOM 95 C ALA A 7 -10.900 -1.162 -4.220 1.00 0.00 C ATOM 96 O ALA A 7 -10.858 -2.371 -4.011 1.00 0.00 O ATOM 97 CB ALA A 7 -12.102 -0.264 -6.241 1.00 0.00 C ATOM 0 H ALA A 7 -13.285 0.675 -3.401 1.00 0.00 H new ATOM 0 HA ALA A 7 -13.005 -1.187 -4.555 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.884 -1.204 -6.747 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -13.055 0.127 -6.596 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -11.312 0.455 -6.456 1.00 0.00 H new ATOM 103 N CYS A 8 -9.875 -0.351 -4.017 1.00 0.00 N ATOM 104 CA CYS A 8 -8.596 -0.778 -3.472 1.00 0.00 C ATOM 105 C CYS A 8 -7.637 0.409 -3.465 1.00 0.00 C ATOM 106 O CYS A 8 -7.861 1.399 -4.167 1.00 0.00 O ATOM 107 CB CYS A 8 -8.002 -1.924 -4.299 1.00 0.00 C ATOM 108 SG CYS A 8 -7.848 -1.566 -6.077 1.00 0.00 S ATOM 0 H CYS A 8 -9.909 0.646 -4.231 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.749 -1.140 -2.455 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.016 -2.169 -3.903 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.625 -2.809 -4.172 1.00 0.00 H new ATOM 113 N ILE A 9 -6.587 0.324 -2.665 1.00 0.00 N ATOM 114 CA ILE A 9 -5.573 1.359 -2.626 1.00 0.00 C ATOM 115 C ILE A 9 -4.540 1.086 -3.708 1.00 0.00 C ATOM 116 O ILE A 9 -3.871 0.056 -3.689 1.00 0.00 O ATOM 117 CB ILE A 9 -4.892 1.433 -1.244 1.00 0.00 C ATOM 118 CG1 ILE A 9 -5.942 1.697 -0.155 1.00 0.00 C ATOM 119 CG2 ILE A 9 -3.820 2.514 -1.243 1.00 0.00 C ATOM 120 CD1 ILE A 9 -5.360 1.977 1.217 1.00 0.00 C ATOM 0 H ILE A 9 -6.416 -0.457 -2.031 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.052 2.321 -2.805 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.410 0.479 -1.031 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.556 2.546 -0.457 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.603 0.833 -0.087 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.347 2.556 -0.262 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.069 2.282 -1.998 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.276 3.478 -1.468 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.169 2.152 1.926 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.770 1.121 1.544 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.722 2.860 1.168 1.00 0.00 H new ATOM 132 N GLN A 10 -4.431 2.003 -4.657 1.00 0.00 N ATOM 133 CA GLN A 10 -3.650 1.758 -5.860 1.00 0.00 C ATOM 134 C GLN A 10 -2.160 2.027 -5.650 1.00 0.00 C ATOM 135 O GLN A 10 -1.753 2.629 -4.653 1.00 0.00 O ATOM 136 CB GLN A 10 -4.219 2.563 -7.046 1.00 0.00 C ATOM 137 CG GLN A 10 -4.088 4.074 -6.929 1.00 0.00 C ATOM 138 CD GLN A 10 -2.809 4.619 -7.543 1.00 0.00 C ATOM 139 OE1 GLN A 10 -2.312 3.975 -8.595 1.00 0.00 O flip ATOM 140 NE2 GLN A 10 -2.277 5.628 -7.086 1.00 0.00 N flip ATOM 0 H GLN A 10 -4.872 2.922 -4.618 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.735 0.698 -6.099 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.715 2.241 -7.957 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.274 2.314 -7.160 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.944 4.544 -7.414 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.125 4.354 -5.876 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.685 6.098 -6.278 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.428 5.996 -7.515 1.00 0.00 H new ATOM 149 N LYS A 11 -1.369 1.543 -6.602 1.00 0.00 N ATOM 150 CA LYS A 11 0.088 1.614 -6.571 1.00 0.00 C ATOM 151 C LYS A 11 0.611 3.006 -6.225 1.00 0.00 C ATOM 152 O LYS A 11 0.235 4.000 -6.842 1.00 0.00 O ATOM 153 CB LYS A 11 0.623 1.184 -7.940 1.00 0.00 C ATOM 154 CG LYS A 11 2.134 1.266 -8.079 1.00 0.00 C ATOM 155 CD LYS A 11 2.590 0.866 -9.477 1.00 0.00 C ATOM 156 CE LYS A 11 2.170 -0.558 -9.818 1.00 0.00 C ATOM 157 NZ LYS A 11 2.628 -0.964 -11.172 1.00 0.00 N ATOM 0 H LYS A 11 -1.731 1.080 -7.436 1.00 0.00 H new ATOM 0 HA LYS A 11 0.439 0.948 -5.783 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.308 0.159 -8.134 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.166 1.808 -8.707 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.465 2.282 -7.864 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.604 0.615 -7.342 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.169 1.555 -10.209 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.674 0.952 -9.545 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.579 -1.244 -9.076 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.084 -0.639 -9.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.321 -1.939 -11.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.218 -0.326 -11.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.666 -0.912 -11.218 1.00 0.00 H new ATOM 171 N GLY A 12 1.495 3.060 -5.239 1.00 0.00 N ATOM 172 CA GLY A 12 2.120 4.314 -4.867 1.00 0.00 C ATOM 173 C GLY A 12 1.470 4.965 -3.666 1.00 0.00 C ATOM 174 O GLY A 12 2.035 5.887 -3.075 1.00 0.00 O ATOM 0 H GLY A 12 1.792 2.255 -4.688 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.174 4.139 -4.652 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.077 5.000 -5.713 1.00 0.00 H new ATOM 178 N LEU A 13 0.293 4.492 -3.295 1.00 0.00 N ATOM 179 CA LEU A 13 -0.433 5.072 -2.177 1.00 0.00 C ATOM 180 C LEU A 13 -0.209 4.255 -0.907 1.00 0.00 C ATOM 181 O LEU A 13 0.048 3.049 -0.974 1.00 0.00 O ATOM 182 CB LEU A 13 -1.928 5.160 -2.499 1.00 0.00 C ATOM 183 CG LEU A 13 -2.293 6.084 -3.664 1.00 0.00 C ATOM 184 CD1 LEU A 13 -3.800 6.123 -3.864 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.752 7.486 -3.424 1.00 0.00 C ATOM 0 H LEU A 13 -0.180 3.711 -3.749 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.054 6.080 -2.008 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.294 4.158 -2.723 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.455 5.500 -1.608 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.836 5.688 -4.571 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.040 6.785 -4.696 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.164 5.119 -4.082 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.278 6.493 -2.957 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.021 8.128 -4.262 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.180 7.889 -2.506 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.667 7.446 -3.331 1.00 0.00 H new ATOM 197 N PRO A 14 -0.285 4.914 0.267 1.00 0.00 N ATOM 198 CA PRO A 14 -0.063 4.264 1.564 1.00 0.00 C ATOM 199 C PRO A 14 -1.100 3.190 1.877 1.00 0.00 C ATOM 200 O PRO A 14 -2.297 3.382 1.661 1.00 0.00 O ATOM 201 CB PRO A 14 -0.173 5.410 2.583 1.00 0.00 C ATOM 202 CG PRO A 14 -0.038 6.663 1.789 1.00 0.00 C ATOM 203 CD PRO A 14 -0.580 6.349 0.424 1.00 0.00 C ATOM 0 HA PRO A 14 0.897 3.749 1.581 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.128 5.379 3.107 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.608 5.339 3.340 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.593 7.479 2.251 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.004 6.978 1.732 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.649 6.550 0.359 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.096 6.947 -0.349 1.00 0.00 H new ATOM 211 N CYS A 15 -0.624 2.065 2.385 1.00 0.00 N ATOM 212 CA CYS A 15 -1.488 0.975 2.809 1.00 0.00 C ATOM 213 C CYS A 15 -0.821 0.200 3.938 1.00 0.00 C ATOM 214 O CYS A 15 0.354 -0.155 3.846 1.00 0.00 O ATOM 215 CB CYS A 15 -1.798 0.045 1.632 1.00 0.00 C ATOM 216 SG CYS A 15 -0.323 -0.623 0.796 1.00 0.00 S ATOM 0 H CYS A 15 0.371 1.882 2.515 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.429 1.390 3.170 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.406 -0.786 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.400 0.588 0.903 1.00 0.00 H new ATOM 221 N MET A 16 -1.562 -0.048 5.009 1.00 0.00 N ATOM 222 CA MET A 16 -1.005 -0.720 6.181 1.00 0.00 C ATOM 223 C MET A 16 -1.284 -2.218 6.129 1.00 0.00 C ATOM 224 O MET A 16 -0.735 -2.993 6.914 1.00 0.00 O ATOM 225 CB MET A 16 -1.576 -0.122 7.475 1.00 0.00 C ATOM 226 CG MET A 16 -1.351 1.381 7.618 1.00 0.00 C ATOM 227 SD MET A 16 -2.068 2.053 9.131 1.00 0.00 S ATOM 228 CE MET A 16 -3.809 1.714 8.867 1.00 0.00 C ATOM 0 H MET A 16 -2.547 0.204 5.093 1.00 0.00 H new ATOM 0 HA MET A 16 0.074 -0.566 6.173 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.646 -0.324 7.515 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.124 -0.629 8.327 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.281 1.587 7.606 1.00 0.00 H new ATOM 0 HG3 MET A 16 -1.783 1.892 6.758 1.00 0.00 H new ATOM 0 HE1 MET A 16 -4.407 2.360 9.510 1.00 0.00 H new ATOM 0 HE2 MET A 16 -4.063 1.905 7.824 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.017 0.671 9.106 1.00 0.00 H new ATOM 238 N GLU A 17 -2.135 -2.617 5.198 1.00 0.00 N ATOM 239 CA GLU A 17 -2.458 -4.020 4.993 1.00 0.00 C ATOM 240 C GLU A 17 -2.431 -4.334 3.503 1.00 0.00 C ATOM 241 O GLU A 17 -2.876 -3.537 2.678 1.00 0.00 O ATOM 242 CB GLU A 17 -3.838 -4.347 5.594 1.00 0.00 C ATOM 243 CG GLU A 17 -4.266 -5.800 5.419 1.00 0.00 C ATOM 244 CD GLU A 17 -3.263 -6.783 5.989 1.00 0.00 C ATOM 245 OE1 GLU A 17 -2.261 -7.085 5.303 1.00 0.00 O ATOM 246 OE2 GLU A 17 -3.465 -7.255 7.126 1.00 0.00 O ATOM 0 H GLU A 17 -2.620 -1.981 4.565 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.716 -4.638 5.499 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.824 -4.109 6.658 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.585 -3.701 5.133 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.230 -5.950 5.904 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.407 -6.007 4.358 1.00 0.00 H new ATOM 253 N HIS A 18 -1.898 -5.508 3.180 1.00 0.00 N ATOM 254 CA HIS A 18 -1.683 -5.926 1.797 1.00 0.00 C ATOM 255 C HIS A 18 -3.004 -6.057 1.049 1.00 0.00 C ATOM 256 O HIS A 18 -3.050 -5.915 -0.169 1.00 0.00 O ATOM 257 CB HIS A 18 -0.944 -7.269 1.750 1.00 0.00 C ATOM 258 CG HIS A 18 0.515 -7.194 2.083 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.505 -7.629 1.228 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.151 -6.741 3.187 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.685 -7.441 1.793 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.495 -6.904 2.980 1.00 0.00 N ATOM 0 H HIS A 18 -1.602 -6.198 3.870 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.078 -5.159 1.314 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.426 -7.958 2.444 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.053 -7.693 0.752 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.685 -6.327 4.069 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.642 -7.686 1.356 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.231 -6.650 3.639 1.00 0.00 H new ATOM 271 N SER A 19 -4.061 -6.346 1.796 1.00 0.00 N ATOM 272 CA SER A 19 -5.397 -6.506 1.237 1.00 0.00 C ATOM 273 C SER A 19 -5.903 -5.207 0.610 1.00 0.00 C ATOM 274 O SER A 19 -6.564 -5.230 -0.426 1.00 0.00 O ATOM 275 CB SER A 19 -6.358 -6.963 2.331 1.00 0.00 C ATOM 276 OG SER A 19 -5.858 -8.104 3.011 1.00 0.00 O ATOM 0 H SER A 19 -4.017 -6.476 2.807 1.00 0.00 H new ATOM 0 HA SER A 19 -5.347 -7.259 0.450 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.515 -6.152 3.043 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.329 -7.194 1.892 1.00 0.00 H new ATOM 0 HG SER A 19 -6.493 -8.374 3.707 1.00 0.00 H new ATOM 282 N ASP A 20 -5.590 -4.081 1.246 1.00 0.00 N ATOM 283 CA ASP A 20 -6.019 -2.771 0.758 1.00 0.00 C ATOM 284 C ASP A 20 -5.457 -2.496 -0.630 1.00 0.00 C ATOM 285 O ASP A 20 -6.169 -2.045 -1.526 1.00 0.00 O ATOM 286 CB ASP A 20 -5.560 -1.656 1.704 1.00 0.00 C ATOM 287 CG ASP A 20 -6.256 -1.677 3.048 1.00 0.00 C ATOM 288 OD1 ASP A 20 -5.866 -2.485 3.916 1.00 0.00 O ATOM 289 OD2 ASP A 20 -7.183 -0.865 3.253 1.00 0.00 O ATOM 0 H ASP A 20 -5.039 -4.049 2.104 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.108 -2.785 0.713 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.485 -1.743 1.860 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.736 -0.691 1.228 1.00 0.00 H new ATOM 294 N CYS A 21 -4.177 -2.782 -0.787 1.00 0.00 N ATOM 295 CA CYS A 21 -3.450 -2.511 -2.028 1.00 0.00 C ATOM 296 C CYS A 21 -4.024 -3.302 -3.205 1.00 0.00 C ATOM 297 O CYS A 21 -4.227 -4.512 -3.122 1.00 0.00 O ATOM 298 CB CYS A 21 -1.967 -2.850 -1.818 1.00 0.00 C ATOM 299 SG CYS A 21 -0.961 -2.988 -3.329 1.00 0.00 S ATOM 0 H CYS A 21 -3.605 -3.210 -0.059 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.557 -1.455 -2.274 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.526 -2.084 -1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.903 -3.793 -1.275 1.00 0.00 H new ATOM 304 N CYS A 22 -4.290 -2.582 -4.302 1.00 0.00 N ATOM 305 CA CYS A 22 -4.772 -3.181 -5.551 1.00 0.00 C ATOM 306 C CYS A 22 -3.808 -4.254 -6.048 1.00 0.00 C ATOM 307 O CYS A 22 -4.211 -5.217 -6.699 1.00 0.00 O ATOM 308 CB CYS A 22 -4.913 -2.114 -6.642 1.00 0.00 C ATOM 309 SG CYS A 22 -6.012 -0.723 -6.224 1.00 0.00 S ATOM 0 H CYS A 22 -4.177 -1.569 -4.348 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.743 -3.630 -5.343 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.924 -1.719 -6.872 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.285 -2.591 -7.549 1.00 0.00 H new ATOM 314 N ARG A 23 -2.532 -4.062 -5.749 1.00 0.00 N ATOM 315 CA ARG A 23 -1.489 -4.993 -6.154 1.00 0.00 C ATOM 316 C ARG A 23 -1.434 -6.195 -5.213 1.00 0.00 C ATOM 317 O ARG A 23 -0.848 -7.225 -5.539 1.00 0.00 O ATOM 318 CB ARG A 23 -0.137 -4.275 -6.162 1.00 0.00 C ATOM 319 CG ARG A 23 0.002 -3.219 -7.245 1.00 0.00 C ATOM 320 CD ARG A 23 0.419 -3.854 -8.559 1.00 0.00 C ATOM 321 NE ARG A 23 1.680 -4.577 -8.412 1.00 0.00 N ATOM 322 CZ ARG A 23 2.003 -5.661 -9.116 1.00 0.00 C ATOM 323 NH1 ARG A 23 1.164 -6.137 -10.029 1.00 0.00 N ATOM 324 NH2 ARG A 23 3.161 -6.273 -8.900 1.00 0.00 N ATOM 0 H ARG A 23 -2.191 -3.259 -5.220 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.717 -5.356 -7.156 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.018 -3.805 -5.191 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.654 -5.015 -6.288 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.945 -2.694 -7.373 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.740 -2.476 -6.943 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.359 -4.537 -8.900 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.524 -3.083 -9.323 1.00 0.00 H new ATOM 0 HE ARG A 23 2.354 -4.231 -7.729 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.271 -5.673 -10.192 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.413 -6.967 -10.567 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.804 -5.913 -8.195 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.408 -7.103 -9.439 1.00 0.00 H new ATOM 338 N GLY A 24 -2.047 -6.052 -4.042 1.00 0.00 N ATOM 339 CA GLY A 24 -2.046 -7.118 -3.060 1.00 0.00 C ATOM 340 C GLY A 24 -0.755 -7.175 -2.270 1.00 0.00 C ATOM 341 O GLY A 24 -0.554 -8.070 -1.445 1.00 0.00 O ATOM 0 H GLY A 24 -2.547 -5.210 -3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.882 -6.978 -2.375 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.203 -8.072 -3.563 1.00 0.00 H new ATOM 345 N VAL A 25 0.118 -6.209 -2.509 1.00 0.00 N ATOM 346 CA VAL A 25 1.415 -6.173 -1.864 1.00 0.00 C ATOM 347 C VAL A 25 1.729 -4.777 -1.332 1.00 0.00 C ATOM 348 O VAL A 25 1.826 -3.809 -2.085 1.00 0.00 O ATOM 349 CB VAL A 25 2.534 -6.667 -2.815 1.00 0.00 C ATOM 350 CG1 VAL A 25 2.399 -6.049 -4.198 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.911 -6.377 -2.232 1.00 0.00 C ATOM 0 H VAL A 25 -0.053 -5.435 -3.151 1.00 0.00 H new ATOM 0 HA VAL A 25 1.376 -6.855 -1.015 1.00 0.00 H new ATOM 0 HB VAL A 25 2.424 -7.747 -2.918 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.199 -6.416 -4.840 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.435 -6.323 -4.627 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.466 -4.964 -4.120 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.679 -6.733 -2.918 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.025 -5.303 -2.085 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.015 -6.887 -1.274 1.00 0.00 H new ATOM 361 N CYS A 26 1.864 -4.688 -0.021 1.00 0.00 N ATOM 362 CA CYS A 26 2.190 -3.438 0.639 1.00 0.00 C ATOM 363 C CYS A 26 3.568 -3.528 1.273 1.00 0.00 C ATOM 364 O CYS A 26 3.775 -4.295 2.214 1.00 0.00 O ATOM 365 CB CYS A 26 1.144 -3.110 1.709 1.00 0.00 C ATOM 366 SG CYS A 26 -0.478 -2.632 1.041 1.00 0.00 S ATOM 0 H CYS A 26 1.751 -5.478 0.614 1.00 0.00 H new ATOM 0 HA CYS A 26 2.191 -2.642 -0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.017 -3.978 2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.521 -2.300 2.334 1.00 0.00 H new ATOM 371 N GLU A 27 4.505 -2.761 0.744 1.00 0.00 N ATOM 372 CA GLU A 27 5.854 -2.717 1.282 1.00 0.00 C ATOM 373 C GLU A 27 6.205 -1.286 1.640 1.00 0.00 C ATOM 374 O GLU A 27 5.976 -0.372 0.844 1.00 0.00 O ATOM 375 CB GLU A 27 6.867 -3.273 0.281 1.00 0.00 C ATOM 376 CG GLU A 27 6.689 -4.752 -0.023 1.00 0.00 C ATOM 377 CD GLU A 27 7.774 -5.283 -0.937 1.00 0.00 C ATOM 378 OE1 GLU A 27 8.921 -5.450 -0.468 1.00 0.00 O ATOM 379 OE2 GLU A 27 7.492 -5.523 -2.129 1.00 0.00 O ATOM 0 H GLU A 27 4.355 -2.156 -0.063 1.00 0.00 H new ATOM 0 HA GLU A 27 5.893 -3.340 2.176 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.790 -2.710 -0.649 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.872 -3.111 0.669 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.694 -5.316 0.910 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.716 -4.911 -0.487 1.00 0.00 H new ATOM 386 N ALA A 28 6.747 -1.100 2.841 1.00 0.00 N ATOM 387 CA ALA A 28 7.030 0.228 3.376 1.00 0.00 C ATOM 388 C ALA A 28 5.748 1.040 3.489 1.00 0.00 C ATOM 389 O ALA A 28 5.760 2.264 3.367 1.00 0.00 O ATOM 390 CB ALA A 28 8.059 0.953 2.522 1.00 0.00 C ATOM 0 H ALA A 28 7.001 -1.863 3.468 1.00 0.00 H new ATOM 0 HA ALA A 28 7.451 0.111 4.375 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.251 1.940 2.943 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.986 0.379 2.504 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.678 1.060 1.506 1.00 0.00 H new ATOM 396 N LEU A 29 4.647 0.330 3.723 1.00 0.00 N ATOM 397 CA LEU A 29 3.322 0.930 3.857 1.00 0.00 C ATOM 398 C LEU A 29 2.871 1.594 2.559 1.00 0.00 C ATOM 399 O LEU A 29 2.101 2.551 2.581 1.00 0.00 O ATOM 400 CB LEU A 29 3.290 1.937 5.011 1.00 0.00 C ATOM 401 CG LEU A 29 3.702 1.373 6.372 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.569 2.428 7.457 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.870 0.150 6.713 1.00 0.00 C ATOM 0 H LEU A 29 4.649 -0.685 3.826 1.00 0.00 H new ATOM 0 HA LEU A 29 2.623 0.124 4.080 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.949 2.770 4.765 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.281 2.342 5.092 1.00 0.00 H new ATOM 0 HG LEU A 29 4.749 1.075 6.315 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.867 2.004 8.416 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.211 3.276 7.220 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.533 2.762 7.515 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.176 -0.239 7.684 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.816 0.425 6.748 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.020 -0.616 5.952 1.00 0.00 H new ATOM 415 N PHE A 30 3.353 1.088 1.431 1.00 0.00 N ATOM 416 CA PHE A 30 2.910 1.572 0.130 1.00 0.00 C ATOM 417 C PHE A 30 2.541 0.411 -0.782 1.00 0.00 C ATOM 418 O PHE A 30 3.194 -0.636 -0.771 1.00 0.00 O ATOM 419 CB PHE A 30 3.991 2.427 -0.538 1.00 0.00 C ATOM 420 CG PHE A 30 4.155 3.787 0.077 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.303 4.823 -0.268 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.161 4.033 0.997 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.448 6.075 0.293 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.311 5.284 1.562 1.00 0.00 C ATOM 425 CZ PHE A 30 4.454 6.307 1.209 1.00 0.00 C ATOM 0 H PHE A 30 4.050 0.344 1.391 1.00 0.00 H new ATOM 0 HA PHE A 30 2.027 2.190 0.294 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.943 1.898 -0.486 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.748 2.543 -1.594 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.515 4.648 -0.986 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.836 3.237 1.276 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.775 6.873 0.016 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.098 5.462 2.280 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.570 7.287 1.649 1.00 0.00 H new ATOM 435 N CYS A 31 1.485 0.606 -1.559 1.00 0.00 N ATOM 436 CA CYS A 31 1.033 -0.391 -2.520 1.00 0.00 C ATOM 437 C CYS A 31 2.046 -0.500 -3.657 1.00 0.00 C ATOM 438 O CYS A 31 2.276 0.468 -4.387 1.00 0.00 O ATOM 439 CB CYS A 31 -0.356 -0.007 -3.047 1.00 0.00 C ATOM 440 SG CYS A 31 -1.088 -1.180 -4.240 1.00 0.00 S ATOM 0 H CYS A 31 0.920 1.455 -1.542 1.00 0.00 H new ATOM 0 HA CYS A 31 0.956 -1.365 -2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.033 0.094 -2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.289 0.973 -3.520 1.00 0.00 H new ATOM 445 N GLN A 32 2.663 -1.670 -3.781 1.00 0.00 N ATOM 446 CA GLN A 32 3.764 -1.871 -4.721 1.00 0.00 C ATOM 447 C GLN A 32 3.263 -2.284 -6.098 1.00 0.00 C ATOM 448 O GLN A 32 3.132 -1.409 -6.972 1.00 0.00 O ATOM 449 CB GLN A 32 4.736 -2.930 -4.199 1.00 0.00 C ATOM 450 CG GLN A 32 5.371 -2.585 -2.864 1.00 0.00 C ATOM 451 CD GLN A 32 6.114 -1.260 -2.888 1.00 0.00 C ATOM 452 OE1 GLN A 32 7.310 -1.210 -3.167 1.00 0.00 O ATOM 453 NE2 GLN A 32 5.415 -0.177 -2.591 1.00 0.00 N ATOM 454 OXT GLN A 32 3.038 -3.493 -6.314 1.00 0.00 O ATOM 0 H GLN A 32 2.419 -2.499 -3.240 1.00 0.00 H new ATOM 0 HA GLN A 32 4.281 -0.916 -4.813 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.206 -3.878 -4.103 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.525 -3.079 -4.937 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.597 -2.548 -2.098 1.00 0.00 H new ATOM 0 HG3 GLN A 32 6.062 -3.378 -2.580 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.424 -0.256 -2.364 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.867 0.737 -2.589 1.00 0.00 H new TER 463 GLN A 32