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+ -113:sc= 0.0848 (180deg=0) USER MOD Single : A 5 SER OG : rot -112:sc= 1.27 USER MOD Single : A 10 GLN :FLIP amide:sc= -1.22 F(o=-3.5!,f=-1.2) USER MOD Single : A 11 LYS NZ :NH3+ -159:sc= 1.23 (180deg=0.465) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.894 K(o=-0.89,f=-2.7!) USER MOD Single : A 19 SER OG : rot 127:sc= 1.23 USER MOD Single : A 32 GLN : amide:sc= 0.146 K(o=0.15,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.812 -10.007 -1.328 1.00 0.00 N ATOM 2 CA GLY A 1 -6.248 -9.702 -1.137 1.00 0.00 C ATOM 3 C GLY A 1 -6.581 -8.291 -1.559 1.00 0.00 C ATOM 4 O GLY A 1 -5.682 -7.477 -1.764 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.706 -10.723 -2.074 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.307 -9.141 -1.605 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.413 -10.371 -0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.849 -10.405 -1.713 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.513 -9.840 -0.089 1.00 0.00 H new ATOM 10 N LEU A 2 -7.868 -8.006 -1.706 1.00 0.00 N ATOM 11 CA LEU A 2 -8.320 -6.683 -2.109 1.00 0.00 C ATOM 12 C LEU A 2 -9.437 -6.209 -1.190 1.00 0.00 C ATOM 13 O LEU A 2 -9.984 -6.998 -0.418 1.00 0.00 O ATOM 14 CB LEU A 2 -8.834 -6.676 -3.557 1.00 0.00 C ATOM 15 CG LEU A 2 -7.789 -6.900 -4.656 1.00 0.00 C ATOM 16 CD1 LEU A 2 -7.421 -8.371 -4.781 1.00 0.00 C ATOM 17 CD2 LEU A 2 -8.303 -6.365 -5.983 1.00 0.00 C ATOM 0 H LEU A 2 -8.620 -8.678 -1.551 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.464 -6.012 -2.039 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.598 -7.447 -3.651 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.322 -5.719 -3.741 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.886 -6.356 -4.380 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.678 -8.495 -5.569 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.009 -8.725 -3.836 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.311 -8.949 -5.028 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.553 -6.529 -6.757 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.223 -6.884 -6.253 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.503 -5.297 -5.892 1.00 0.00 H new ATOM 29 N ILE A 3 -9.764 -4.922 -1.288 1.00 0.00 N ATOM 30 CA ILE A 3 -10.899 -4.336 -0.568 1.00 0.00 C ATOM 31 C ILE A 3 -10.729 -4.467 0.945 1.00 0.00 C ATOM 32 O ILE A 3 -11.204 -5.424 1.559 1.00 0.00 O ATOM 33 CB ILE A 3 -12.234 -4.997 -0.988 1.00 0.00 C ATOM 34 CG1 ILE A 3 -12.378 -5.002 -2.517 1.00 0.00 C ATOM 35 CG2 ILE A 3 -13.414 -4.275 -0.347 1.00 0.00 C ATOM 36 CD1 ILE A 3 -12.418 -3.624 -3.136 1.00 0.00 C ATOM 0 H ILE A 3 -9.253 -4.255 -1.866 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.925 -3.279 -0.832 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.228 -6.029 -0.638 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -11.546 -5.558 -2.948 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.290 -5.535 -2.784 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -14.344 -4.754 -0.654 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.323 -4.321 0.738 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -13.420 -3.233 -0.666 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.521 -3.714 -4.217 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.267 -3.070 -2.735 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -11.495 -3.093 -2.902 1.00 0.00 H new ATOM 48 N GLU A 4 -10.048 -3.504 1.546 1.00 0.00 N ATOM 49 CA GLU A 4 -9.852 -3.519 2.985 1.00 0.00 C ATOM 50 C GLU A 4 -10.330 -2.208 3.594 1.00 0.00 C ATOM 51 O GLU A 4 -11.246 -2.183 4.414 1.00 0.00 O ATOM 52 CB GLU A 4 -8.376 -3.749 3.328 1.00 0.00 C ATOM 53 CG GLU A 4 -8.159 -4.674 4.518 1.00 0.00 C ATOM 54 CD GLU A 4 -8.892 -4.226 5.767 1.00 0.00 C ATOM 55 OE1 GLU A 4 -8.316 -3.450 6.555 1.00 0.00 O ATOM 56 OE2 GLU A 4 -10.048 -4.657 5.968 1.00 0.00 O ATOM 0 H GLU A 4 -9.626 -2.710 1.065 1.00 0.00 H new ATOM 0 HA GLU A 4 -10.436 -4.339 3.402 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.871 -4.168 2.457 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.907 -2.787 3.537 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.488 -5.679 4.253 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.092 -4.734 4.733 1.00 0.00 H new ATOM 63 N SER A 5 -9.715 -1.118 3.178 1.00 0.00 N ATOM 64 CA SER A 5 -10.061 0.191 3.700 1.00 0.00 C ATOM 65 C SER A 5 -10.948 0.947 2.719 1.00 0.00 C ATOM 66 O SER A 5 -10.618 2.058 2.295 1.00 0.00 O ATOM 67 CB SER A 5 -8.788 0.979 4.004 1.00 0.00 C ATOM 68 OG SER A 5 -7.816 0.795 2.982 1.00 0.00 O ATOM 0 H SER A 5 -8.972 -1.112 2.479 1.00 0.00 H new ATOM 0 HA SER A 5 -10.624 0.065 4.625 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.026 2.039 4.097 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.378 0.659 4.962 1.00 0.00 H new ATOM 0 HG SER A 5 -7.055 0.292 3.341 1.00 0.00 H new ATOM 74 N ILE A 6 -12.086 0.336 2.385 1.00 0.00 N ATOM 75 CA ILE A 6 -13.011 0.884 1.395 1.00 0.00 C ATOM 76 C ILE A 6 -12.357 0.880 0.019 1.00 0.00 C ATOM 77 O ILE A 6 -11.552 1.762 -0.299 1.00 0.00 O ATOM 78 CB ILE A 6 -13.470 2.314 1.746 1.00 0.00 C ATOM 79 CG1 ILE A 6 -14.077 2.353 3.153 1.00 0.00 C ATOM 80 CG2 ILE A 6 -14.478 2.806 0.717 1.00 0.00 C ATOM 81 CD1 ILE A 6 -14.512 3.736 3.592 1.00 0.00 C ATOM 0 H ILE A 6 -12.390 -0.549 2.792 1.00 0.00 H new ATOM 0 HA ILE A 6 -13.896 0.248 1.393 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.603 2.974 1.730 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.937 1.684 3.186 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.346 1.969 3.865 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -14.796 3.816 0.974 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -14.017 2.810 -0.271 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -15.344 2.144 0.710 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -14.931 3.684 4.597 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.652 4.405 3.592 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -15.267 4.116 2.903 1.00 0.00 H new ATOM 93 N ALA A 7 -12.701 -0.128 -0.784 1.00 0.00 N ATOM 94 CA ALA A 7 -12.058 -0.349 -2.077 1.00 0.00 C ATOM 95 C ALA A 7 -10.583 -0.696 -1.877 1.00 0.00 C ATOM 96 O ALA A 7 -10.098 -0.773 -0.745 1.00 0.00 O ATOM 97 CB ALA A 7 -12.230 0.870 -2.978 1.00 0.00 C ATOM 0 H ALA A 7 -13.427 -0.808 -0.558 1.00 0.00 H new ATOM 0 HA ALA A 7 -12.539 -1.192 -2.573 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.744 0.686 -3.936 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -13.292 1.056 -3.139 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -11.777 1.740 -2.503 1.00 0.00 H new ATOM 103 N CYS A 8 -9.879 -0.959 -2.960 1.00 0.00 N ATOM 104 CA CYS A 8 -8.458 -1.228 -2.866 1.00 0.00 C ATOM 105 C CYS A 8 -7.654 0.015 -3.242 1.00 0.00 C ATOM 106 O CYS A 8 -8.095 0.837 -4.047 1.00 0.00 O ATOM 107 CB CYS A 8 -8.077 -2.410 -3.754 1.00 0.00 C ATOM 108 SG CYS A 8 -8.438 -2.171 -5.521 1.00 0.00 S ATOM 0 H CYS A 8 -10.262 -0.992 -3.905 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.222 -1.488 -1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.011 -2.608 -3.637 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.606 -3.297 -3.404 1.00 0.00 H new ATOM 113 N ILE A 9 -6.477 0.135 -2.649 1.00 0.00 N ATOM 114 CA ILE A 9 -5.635 1.310 -2.797 1.00 0.00 C ATOM 115 C ILE A 9 -4.760 1.210 -4.043 1.00 0.00 C ATOM 116 O ILE A 9 -4.289 0.127 -4.412 1.00 0.00 O ATOM 117 CB ILE A 9 -4.750 1.493 -1.546 1.00 0.00 C ATOM 118 CG1 ILE A 9 -5.626 1.504 -0.286 1.00 0.00 C ATOM 119 CG2 ILE A 9 -3.934 2.775 -1.643 1.00 0.00 C ATOM 120 CD1 ILE A 9 -4.874 1.855 0.979 1.00 0.00 C ATOM 0 H ILE A 9 -6.077 -0.585 -2.048 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.286 2.177 -2.907 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.054 0.657 -1.485 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.437 2.219 -0.425 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.084 0.522 -0.165 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.318 2.883 -0.750 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.293 2.732 -2.523 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.606 3.629 -1.725 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.560 1.842 1.826 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.080 1.127 1.144 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.439 2.850 0.880 1.00 0.00 H new ATOM 132 N GLN A 10 -4.555 2.357 -4.681 1.00 0.00 N ATOM 133 CA GLN A 10 -3.825 2.449 -5.933 1.00 0.00 C ATOM 134 C GLN A 10 -2.318 2.339 -5.710 1.00 0.00 C ATOM 135 O GLN A 10 -1.817 2.575 -4.609 1.00 0.00 O ATOM 136 CB GLN A 10 -4.161 3.774 -6.635 1.00 0.00 C ATOM 137 CG GLN A 10 -5.637 3.951 -6.965 1.00 0.00 C ATOM 138 CD GLN A 10 -6.495 4.287 -5.754 1.00 0.00 C ATOM 139 OE1 GLN A 10 -5.940 5.038 -4.809 1.00 0.00 O flip ATOM 140 NE2 GLN A 10 -7.658 3.894 -5.680 1.00 0.00 N flip ATOM 0 H GLN A 10 -4.895 3.255 -4.338 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.129 1.615 -6.565 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.841 4.600 -5.999 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.584 3.840 -7.557 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.743 4.743 -7.706 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.011 3.035 -7.422 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.050 3.319 -6.425 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.230 4.143 -4.873 1.00 0.00 H new ATOM 149 N LYS A 11 -1.615 1.985 -6.776 1.00 0.00 N ATOM 150 CA LYS A 11 -0.176 1.769 -6.740 1.00 0.00 C ATOM 151 C LYS A 11 0.571 3.058 -6.403 1.00 0.00 C ATOM 152 O LYS A 11 0.342 4.100 -7.019 1.00 0.00 O ATOM 153 CB LYS A 11 0.281 1.231 -8.100 1.00 0.00 C ATOM 154 CG LYS A 11 1.746 0.830 -8.161 1.00 0.00 C ATOM 155 CD LYS A 11 2.120 0.352 -9.556 1.00 0.00 C ATOM 156 CE LYS A 11 3.521 -0.237 -9.607 1.00 0.00 C ATOM 157 NZ LYS A 11 4.545 0.703 -9.087 1.00 0.00 N ATOM 0 H LYS A 11 -2.030 1.839 -7.696 1.00 0.00 H new ATOM 0 HA LYS A 11 0.052 1.044 -5.958 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.330 0.366 -8.358 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.094 1.991 -8.858 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.371 1.678 -7.883 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.941 0.039 -7.437 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.401 -0.398 -9.886 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.053 1.187 -10.254 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.547 -1.158 -9.025 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.764 -0.503 -10.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.481 0.434 -9.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.317 1.670 -9.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.555 0.665 -8.048 1.00 0.00 H new ATOM 171 N GLY A 12 1.461 2.977 -5.421 1.00 0.00 N ATOM 172 CA GLY A 12 2.243 4.131 -5.020 1.00 0.00 C ATOM 173 C GLY A 12 1.661 4.868 -3.828 1.00 0.00 C ATOM 174 O GLY A 12 2.296 5.769 -3.282 1.00 0.00 O ATOM 0 H GLY A 12 1.656 2.127 -4.892 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.256 3.808 -4.779 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.319 4.819 -5.862 1.00 0.00 H new ATOM 178 N LEU A 13 0.460 4.487 -3.416 1.00 0.00 N ATOM 179 CA LEU A 13 -0.227 5.180 -2.333 1.00 0.00 C ATOM 180 C LEU A 13 -0.044 4.436 -1.007 1.00 0.00 C ATOM 181 O LEU A 13 0.243 3.237 -0.999 1.00 0.00 O ATOM 182 CB LEU A 13 -1.720 5.328 -2.662 1.00 0.00 C ATOM 183 CG LEU A 13 -2.089 6.372 -3.733 1.00 0.00 C ATOM 184 CD1 LEU A 13 -1.591 7.758 -3.346 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.558 5.985 -5.107 1.00 0.00 C ATOM 0 H LEU A 13 -0.059 3.704 -3.814 1.00 0.00 H new ATOM 0 HA LEU A 13 0.211 6.173 -2.228 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.095 4.358 -2.988 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.248 5.581 -1.743 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.177 6.398 -3.789 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.866 8.473 -4.121 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.043 8.056 -2.400 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.506 7.738 -3.239 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.840 6.747 -5.834 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.472 5.905 -5.068 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.982 5.026 -5.404 1.00 0.00 H new ATOM 197 N PRO A 14 -0.186 5.152 0.132 1.00 0.00 N ATOM 198 CA PRO A 14 -0.017 4.573 1.474 1.00 0.00 C ATOM 199 C PRO A 14 -1.006 3.450 1.781 1.00 0.00 C ATOM 200 O PRO A 14 -2.211 3.584 1.558 1.00 0.00 O ATOM 201 CB PRO A 14 -0.263 5.756 2.421 1.00 0.00 C ATOM 202 CG PRO A 14 -0.065 6.970 1.588 1.00 0.00 C ATOM 203 CD PRO A 14 -0.502 6.591 0.202 1.00 0.00 C ATOM 0 HA PRO A 14 0.967 4.115 1.575 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.270 5.724 2.837 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.430 5.738 3.262 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.653 7.805 1.969 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.979 7.284 1.597 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.565 6.778 0.049 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.034 7.159 -0.559 1.00 0.00 H new ATOM 211 N CYS A 15 -0.478 2.361 2.315 1.00 0.00 N ATOM 212 CA CYS A 15 -1.270 1.202 2.710 1.00 0.00 C ATOM 213 C CYS A 15 -0.787 0.702 4.066 1.00 0.00 C ATOM 214 O CYS A 15 0.210 1.202 4.587 1.00 0.00 O ATOM 215 CB CYS A 15 -1.126 0.096 1.662 1.00 0.00 C ATOM 216 SG CYS A 15 0.601 -0.342 1.283 1.00 0.00 S ATOM 0 H CYS A 15 0.521 2.253 2.489 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.320 1.484 2.782 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.647 -0.794 2.014 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.620 0.413 0.744 1.00 0.00 H new ATOM 221 N MET A 16 -1.498 -0.252 4.653 1.00 0.00 N ATOM 222 CA MET A 16 -1.066 -0.842 5.917 1.00 0.00 C ATOM 223 C MET A 16 -1.152 -2.369 5.879 1.00 0.00 C ATOM 224 O MET A 16 -0.354 -3.055 6.515 1.00 0.00 O ATOM 225 CB MET A 16 -1.881 -0.280 7.096 1.00 0.00 C ATOM 226 CG MET A 16 -1.639 1.204 7.374 1.00 0.00 C ATOM 227 SD MET A 16 -2.596 1.815 8.777 1.00 0.00 S ATOM 228 CE MET A 16 -1.974 3.491 8.898 1.00 0.00 C ATOM 0 H MET A 16 -2.368 -0.632 4.280 1.00 0.00 H new ATOM 0 HA MET A 16 -0.021 -0.570 6.065 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.941 -0.432 6.895 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.641 -0.850 7.993 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.578 1.365 7.565 1.00 0.00 H new ATOM 0 HG3 MET A 16 -1.894 1.782 6.486 1.00 0.00 H new ATOM 0 HE1 MET A 16 -2.469 4.004 9.722 1.00 0.00 H new ATOM 0 HE2 MET A 16 -0.899 3.468 9.078 1.00 0.00 H new ATOM 0 HE3 MET A 16 -2.175 4.022 7.967 1.00 0.00 H new ATOM 238 N GLU A 17 -2.107 -2.899 5.129 1.00 0.00 N ATOM 239 CA GLU A 17 -2.246 -4.338 4.971 1.00 0.00 C ATOM 240 C GLU A 17 -2.179 -4.685 3.484 1.00 0.00 C ATOM 241 O GLU A 17 -2.519 -3.860 2.637 1.00 0.00 O ATOM 242 CB GLU A 17 -3.576 -4.815 5.590 1.00 0.00 C ATOM 243 CG GLU A 17 -3.729 -6.328 5.652 1.00 0.00 C ATOM 244 CD GLU A 17 -5.016 -6.763 6.315 1.00 0.00 C ATOM 245 OE1 GLU A 17 -5.111 -6.664 7.556 1.00 0.00 O ATOM 246 OE2 GLU A 17 -5.934 -7.219 5.601 1.00 0.00 O ATOM 0 H GLU A 17 -2.799 -2.351 4.619 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.434 -4.847 5.491 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.660 -4.411 6.599 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.402 -4.401 5.012 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.692 -6.733 4.641 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.885 -6.751 6.196 1.00 0.00 H new ATOM 253 N HIS A 18 -1.720 -5.892 3.167 1.00 0.00 N ATOM 254 CA HIS A 18 -1.617 -6.337 1.777 1.00 0.00 C ATOM 255 C HIS A 18 -2.977 -6.330 1.089 1.00 0.00 C ATOM 256 O HIS A 18 -3.064 -6.152 -0.124 1.00 0.00 O ATOM 257 CB HIS A 18 -1.001 -7.739 1.695 1.00 0.00 C ATOM 258 CG HIS A 18 0.490 -7.765 1.859 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.349 -8.137 0.846 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.275 -7.460 2.918 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.597 -8.053 1.277 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.578 -7.645 2.528 1.00 0.00 N ATOM 0 H HIS A 18 -1.413 -6.582 3.853 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.965 -5.633 1.260 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.451 -8.367 2.464 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.257 -8.181 0.732 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.939 -7.132 3.890 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.481 -8.281 0.700 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.399 -7.491 3.113 1.00 0.00 H new ATOM 271 N SER A 19 -4.030 -6.508 1.876 1.00 0.00 N ATOM 272 CA SER A 19 -5.393 -6.515 1.361 1.00 0.00 C ATOM 273 C SER A 19 -5.841 -5.118 0.935 1.00 0.00 C ATOM 274 O SER A 19 -6.827 -4.970 0.211 1.00 0.00 O ATOM 275 CB SER A 19 -6.339 -7.048 2.429 1.00 0.00 C ATOM 276 OG SER A 19 -5.788 -8.180 3.079 1.00 0.00 O ATOM 0 H SER A 19 -3.964 -6.651 2.884 1.00 0.00 H new ATOM 0 HA SER A 19 -5.417 -7.160 0.482 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.542 -6.267 3.162 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.293 -7.314 1.974 1.00 0.00 H new ATOM 0 HG SER A 19 -5.798 -8.038 4.049 1.00 0.00 H new ATOM 282 N ASP A 20 -5.128 -4.092 1.394 1.00 0.00 N ATOM 283 CA ASP A 20 -5.463 -2.719 1.032 1.00 0.00 C ATOM 284 C ASP A 20 -5.235 -2.496 -0.451 1.00 0.00 C ATOM 285 O ASP A 20 -6.094 -1.969 -1.147 1.00 0.00 O ATOM 286 CB ASP A 20 -4.629 -1.694 1.818 1.00 0.00 C ATOM 287 CG ASP A 20 -5.065 -1.523 3.261 1.00 0.00 C ATOM 288 OD1 ASP A 20 -6.269 -1.295 3.503 1.00 0.00 O ATOM 289 OD2 ASP A 20 -4.198 -1.579 4.161 1.00 0.00 O ATOM 0 H ASP A 20 -4.322 -4.185 2.012 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.514 -2.574 1.281 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.583 -2.000 1.799 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.688 -0.729 1.314 1.00 0.00 H new ATOM 294 N CYS A 21 -4.083 -2.928 -0.931 1.00 0.00 N ATOM 295 CA CYS A 21 -3.668 -2.665 -2.302 1.00 0.00 C ATOM 296 C CYS A 21 -4.342 -3.619 -3.282 1.00 0.00 C ATOM 297 O CYS A 21 -4.468 -4.812 -3.019 1.00 0.00 O ATOM 298 CB CYS A 21 -2.151 -2.800 -2.397 1.00 0.00 C ATOM 299 SG CYS A 21 -1.254 -1.828 -1.149 1.00 0.00 S ATOM 0 H CYS A 21 -3.410 -3.468 -0.387 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.970 -1.652 -2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.881 -3.851 -2.290 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.828 -2.487 -3.390 1.00 0.00 H new ATOM 304 N CYS A 22 -4.770 -3.067 -4.418 1.00 0.00 N ATOM 305 CA CYS A 22 -5.424 -3.838 -5.477 1.00 0.00 C ATOM 306 C CYS A 22 -4.555 -5.001 -5.947 1.00 0.00 C ATOM 307 O CYS A 22 -5.063 -6.063 -6.293 1.00 0.00 O ATOM 308 CB CYS A 22 -5.737 -2.935 -6.672 1.00 0.00 C ATOM 309 SG CYS A 22 -6.696 -1.443 -6.260 1.00 0.00 S ATOM 0 H CYS A 22 -4.673 -2.074 -4.630 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.347 -4.241 -5.061 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.799 -2.632 -7.138 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.289 -3.513 -7.413 1.00 0.00 H new ATOM 314 N ARG A 23 -3.247 -4.790 -5.971 1.00 0.00 N ATOM 315 CA ARG A 23 -2.315 -5.821 -6.414 1.00 0.00 C ATOM 316 C ARG A 23 -1.884 -6.726 -5.256 1.00 0.00 C ATOM 317 O ARG A 23 -0.947 -7.510 -5.390 1.00 0.00 O ATOM 318 CB ARG A 23 -1.095 -5.183 -7.098 1.00 0.00 C ATOM 319 CG ARG A 23 -0.250 -4.301 -6.187 1.00 0.00 C ATOM 320 CD ARG A 23 0.758 -3.481 -6.988 1.00 0.00 C ATOM 321 NE ARG A 23 1.714 -4.321 -7.713 1.00 0.00 N ATOM 322 CZ ARG A 23 2.091 -4.104 -8.974 1.00 0.00 C ATOM 323 NH1 ARG A 23 1.554 -3.114 -9.674 1.00 0.00 N ATOM 324 NH2 ARG A 23 3.002 -4.885 -9.538 1.00 0.00 N ATOM 0 H ARG A 23 -2.805 -3.915 -5.689 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.831 -6.449 -7.141 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.465 -5.975 -7.502 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.439 -4.587 -7.943 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.899 -3.632 -5.621 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.277 -4.922 -5.463 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.225 -2.848 -7.697 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.300 -2.818 -6.314 1.00 0.00 H new ATOM 0 HE ARG A 23 2.116 -5.121 -7.224 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.848 -2.513 -9.249 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.847 -2.954 -10.638 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.415 -5.652 -9.008 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.290 -4.719 -10.502 1.00 0.00 H new ATOM 338 N GLY A 24 -2.562 -6.592 -4.118 1.00 0.00 N ATOM 339 CA GLY A 24 -2.374 -7.509 -3.002 1.00 0.00 C ATOM 340 C GLY A 24 -1.031 -7.388 -2.299 1.00 0.00 C ATOM 341 O GLY A 24 -0.729 -8.170 -1.397 1.00 0.00 O ATOM 0 H GLY A 24 -3.247 -5.856 -3.947 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.167 -7.340 -2.273 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.488 -8.530 -3.366 1.00 0.00 H new ATOM 345 N VAL A 25 -0.216 -6.422 -2.689 1.00 0.00 N ATOM 346 CA VAL A 25 1.092 -6.261 -2.072 1.00 0.00 C ATOM 347 C VAL A 25 1.281 -4.862 -1.500 1.00 0.00 C ATOM 348 O VAL A 25 1.207 -3.865 -2.218 1.00 0.00 O ATOM 349 CB VAL A 25 2.237 -6.571 -3.058 1.00 0.00 C ATOM 350 CG1 VAL A 25 3.589 -6.397 -2.384 1.00 0.00 C ATOM 351 CG2 VAL A 25 2.098 -7.976 -3.621 1.00 0.00 C ATOM 0 H VAL A 25 -0.432 -5.745 -3.421 1.00 0.00 H new ATOM 0 HA VAL A 25 1.131 -6.982 -1.255 1.00 0.00 H new ATOM 0 HB VAL A 25 2.173 -5.864 -3.885 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.382 -6.621 -3.097 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.693 -5.369 -2.036 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.662 -7.076 -1.535 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.916 -8.173 -4.314 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.130 -8.699 -2.806 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.148 -8.065 -4.147 1.00 0.00 H new ATOM 361 N CYS A 26 1.513 -4.807 -0.197 1.00 0.00 N ATOM 362 CA CYS A 26 1.812 -3.563 0.493 1.00 0.00 C ATOM 363 C CYS A 26 3.232 -3.634 1.038 1.00 0.00 C ATOM 364 O CYS A 26 3.577 -4.583 1.744 1.00 0.00 O ATOM 365 CB CYS A 26 0.815 -3.348 1.638 1.00 0.00 C ATOM 366 SG CYS A 26 1.065 -1.817 2.593 1.00 0.00 S ATOM 0 H CYS A 26 1.499 -5.625 0.412 1.00 0.00 H new ATOM 0 HA CYS A 26 1.728 -2.725 -0.199 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.194 -3.341 1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.876 -4.198 2.318 1.00 0.00 H new ATOM 371 N GLU A 27 4.060 -2.661 0.691 1.00 0.00 N ATOM 372 CA GLU A 27 5.450 -2.653 1.126 1.00 0.00 C ATOM 373 C GLU A 27 5.836 -1.286 1.668 1.00 0.00 C ATOM 374 O GLU A 27 5.627 -0.274 1.003 1.00 0.00 O ATOM 375 CB GLU A 27 6.373 -3.027 -0.032 1.00 0.00 C ATOM 376 CG GLU A 27 6.232 -4.467 -0.493 1.00 0.00 C ATOM 377 CD GLU A 27 7.202 -4.805 -1.601 1.00 0.00 C ATOM 378 OE1 GLU A 27 8.425 -4.704 -1.374 1.00 0.00 O ATOM 379 OE2 GLU A 27 6.751 -5.153 -2.710 1.00 0.00 O ATOM 0 H GLU A 27 3.795 -1.866 0.109 1.00 0.00 H new ATOM 0 HA GLU A 27 5.559 -3.390 1.922 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.170 -2.365 -0.874 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.406 -2.852 0.269 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.399 -5.136 0.351 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.213 -4.639 -0.839 1.00 0.00 H new ATOM 386 N ALA A 28 6.391 -1.265 2.878 1.00 0.00 N ATOM 387 CA ALA A 28 6.792 -0.022 3.534 1.00 0.00 C ATOM 388 C ALA A 28 5.614 0.930 3.664 1.00 0.00 C ATOM 389 O ALA A 28 5.771 2.150 3.601 1.00 0.00 O ATOM 390 CB ALA A 28 7.928 0.644 2.779 1.00 0.00 C ATOM 0 H ALA A 28 6.575 -2.104 3.429 1.00 0.00 H new ATOM 0 HA ALA A 28 7.142 -0.272 4.536 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.210 1.567 3.286 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.786 -0.028 2.745 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.605 0.872 1.763 1.00 0.00 H new ATOM 396 N LEU A 29 4.435 0.347 3.844 1.00 0.00 N ATOM 397 CA LEU A 29 3.190 1.096 3.949 1.00 0.00 C ATOM 398 C LEU A 29 2.884 1.851 2.655 1.00 0.00 C ATOM 399 O LEU A 29 2.220 2.889 2.672 1.00 0.00 O ATOM 400 CB LEU A 29 3.232 2.062 5.138 1.00 0.00 C ATOM 401 CG LEU A 29 3.531 1.416 6.495 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.402 2.437 7.613 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.606 0.237 6.747 1.00 0.00 C ATOM 0 H LEU A 29 4.316 -0.663 3.922 1.00 0.00 H new ATOM 0 HA LEU A 29 2.387 0.378 4.117 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.988 2.822 4.941 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.273 2.576 5.202 1.00 0.00 H new ATOM 0 HG LEU A 29 4.557 1.049 6.476 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.618 1.959 8.569 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.108 3.250 7.446 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.387 2.835 7.627 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.837 -0.206 7.716 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.571 0.579 6.741 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.746 -0.509 5.965 1.00 0.00 H new ATOM 415 N PHE A 30 3.384 1.330 1.539 1.00 0.00 N ATOM 416 CA PHE A 30 3.057 1.853 0.218 1.00 0.00 C ATOM 417 C PHE A 30 2.819 0.706 -0.754 1.00 0.00 C ATOM 418 O PHE A 30 3.576 -0.267 -0.782 1.00 0.00 O ATOM 419 CB PHE A 30 4.174 2.753 -0.314 1.00 0.00 C ATOM 420 CG PHE A 30 4.236 4.099 0.348 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.429 5.132 -0.095 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.101 4.331 1.405 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.479 6.374 0.505 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.155 5.573 2.009 1.00 0.00 C ATOM 425 CZ PHE A 30 4.343 6.595 1.558 1.00 0.00 C ATOM 0 H PHE A 30 4.025 0.536 1.525 1.00 0.00 H new ATOM 0 HA PHE A 30 2.149 2.449 0.309 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.130 2.248 -0.179 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.036 2.892 -1.386 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.752 4.965 -0.920 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.738 3.535 1.760 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.843 7.172 0.151 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.832 5.744 2.833 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.384 7.566 2.029 1.00 0.00 H new ATOM 435 N CYS A 31 1.756 0.811 -1.533 1.00 0.00 N ATOM 436 CA CYS A 31 1.434 -0.208 -2.516 1.00 0.00 C ATOM 437 C CYS A 31 2.503 -0.244 -3.600 1.00 0.00 C ATOM 438 O CYS A 31 2.700 0.742 -4.312 1.00 0.00 O ATOM 439 CB CYS A 31 0.053 0.060 -3.118 1.00 0.00 C ATOM 440 SG CYS A 31 -1.297 0.058 -1.897 1.00 0.00 S ATOM 0 H CYS A 31 1.101 1.592 -1.503 1.00 0.00 H new ATOM 0 HA CYS A 31 1.410 -1.182 -2.027 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.070 1.025 -3.625 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.155 -0.695 -3.876 1.00 0.00 H new ATOM 445 N GLN A 32 3.192 -1.384 -3.697 1.00 0.00 N ATOM 446 CA GLN A 32 4.338 -1.553 -4.598 1.00 0.00 C ATOM 447 C GLN A 32 4.052 -1.038 -6.013 1.00 0.00 C ATOM 448 O GLN A 32 3.258 -1.663 -6.739 1.00 0.00 O ATOM 449 CB GLN A 32 4.781 -3.028 -4.645 1.00 0.00 C ATOM 450 CG GLN A 32 3.696 -3.994 -5.082 1.00 0.00 C ATOM 451 CD GLN A 32 4.249 -5.306 -5.608 1.00 0.00 C ATOM 452 OE1 GLN A 32 3.648 -5.943 -6.473 1.00 0.00 O ATOM 453 NE2 GLN A 32 5.387 -5.728 -5.078 1.00 0.00 N ATOM 454 OXT GLN A 32 4.651 -0.013 -6.404 1.00 0.00 O ATOM 0 H GLN A 32 2.972 -2.218 -3.153 1.00 0.00 H new ATOM 0 HA GLN A 32 5.150 -0.949 -4.192 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.627 -3.119 -5.326 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.134 -3.320 -3.656 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.036 -4.196 -4.239 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.089 -3.525 -5.857 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.854 -5.170 -4.363 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.796 -6.611 -5.385 1.00 0.00 H new TER 463 GLN A 32