USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 208 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 Set 1.1: A 16 ASN : amide:sc= -3.85 K(o=-3.1,f=-14!) USER MOD Set 1.2: A 20 THR OG1 : rot 103:sc= 0.793 USER MOD Set 2.1: A 6 MET CE :methyl -153:sc= -0.0304 (180deg=0) USER MOD Set 2.2: A 17 GLN : amide:sc= -6.03! C(o=-6.1!,f=-12!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 39:sc= 0.0152 USER MOD Single : A 3 THR OG1 : rot -31:sc= 0.75 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.145 X(o=-0.14,f=-0.022) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.082) USER MOD Single : A 25 MET CE :methyl 170:sc= 0 (180deg=-0.188) USER MOD Single : A 27 SER OG : rot -55:sc= 0.0356 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.156 3.960 -6.608 1.00 0.00 N ATOM 2 CA GLY A 1 -19.228 3.473 -5.697 1.00 0.00 C ATOM 3 C GLY A 1 -18.678 2.919 -4.397 1.00 0.00 C ATOM 4 O GLY A 1 -17.875 3.569 -3.728 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.584 4.328 -7.482 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.619 4.717 -6.139 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.515 3.175 -6.841 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.914 4.291 -5.478 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.806 2.699 -6.202 1.00 0.00 H new ATOM 10 N SER A 2 -19.112 1.715 -4.039 1.00 0.00 N ATOM 11 CA SER A 2 -18.658 1.073 -2.811 1.00 0.00 C ATOM 12 C SER A 2 -17.146 0.875 -2.827 1.00 0.00 C ATOM 13 O SER A 2 -16.593 0.311 -3.771 1.00 0.00 O ATOM 14 CB SER A 2 -19.358 -0.275 -2.626 1.00 0.00 C ATOM 15 OG SER A 2 -19.405 -0.997 -3.843 1.00 0.00 O ATOM 0 H SER A 2 -19.777 1.164 -4.582 1.00 0.00 H new ATOM 0 HA SER A 2 -18.912 1.725 -1.975 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.832 -0.861 -1.872 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.370 -0.115 -2.256 1.00 0.00 H new ATOM 0 HG SER A 2 -18.562 -0.875 -4.328 1.00 0.00 H new ATOM 21 N THR A 3 -16.481 1.344 -1.775 1.00 0.00 N ATOM 22 CA THR A 3 -15.032 1.219 -1.668 1.00 0.00 C ATOM 23 C THR A 3 -14.571 1.457 -0.234 1.00 0.00 C ATOM 24 O THR A 3 -14.773 2.536 0.322 1.00 0.00 O ATOM 25 CB THR A 3 -14.344 2.208 -2.609 1.00 0.00 C ATOM 26 OG1 THR A 3 -14.841 2.076 -3.929 1.00 0.00 O ATOM 27 CG2 THR A 3 -12.841 2.035 -2.665 1.00 0.00 C ATOM 0 H THR A 3 -16.923 1.814 -0.985 1.00 0.00 H new ATOM 0 HA THR A 3 -14.757 0.204 -1.955 1.00 0.00 H new ATOM 0 HB THR A 3 -14.565 3.194 -2.201 1.00 0.00 H new ATOM 0 HG1 THR A 3 -15.100 1.145 -4.089 1.00 0.00 H new ATOM 0 HG21 THR A 3 -12.416 2.768 -3.351 1.00 0.00 H new ATOM 0 HG22 THR A 3 -12.421 2.182 -1.670 1.00 0.00 H new ATOM 0 HG23 THR A 3 -12.603 1.030 -3.014 1.00 0.00 H new ATOM 35 N SER A 4 -13.948 0.443 0.358 1.00 0.00 N ATOM 36 CA SER A 4 -13.456 0.544 1.726 1.00 0.00 C ATOM 37 C SER A 4 -12.438 1.673 1.856 1.00 0.00 C ATOM 38 O SER A 4 -12.252 2.462 0.929 1.00 0.00 O ATOM 39 CB SER A 4 -12.828 -0.782 2.162 1.00 0.00 C ATOM 40 OG SER A 4 -13.675 -1.474 3.066 1.00 0.00 O ATOM 0 H SER A 4 -13.772 -0.457 -0.088 1.00 0.00 H new ATOM 0 HA SER A 4 -14.302 0.768 2.376 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.639 -1.404 1.287 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.864 -0.594 2.634 1.00 0.00 H new ATOM 0 HG SER A 4 -13.253 -2.319 3.329 1.00 0.00 H new ATOM 46 N ALA A 5 -11.782 1.744 3.009 1.00 0.00 N ATOM 47 CA ALA A 5 -10.785 2.778 3.258 1.00 0.00 C ATOM 48 C ALA A 5 -9.441 2.406 2.640 1.00 0.00 C ATOM 49 O ALA A 5 -8.920 1.315 2.871 1.00 0.00 O ATOM 50 CB ALA A 5 -10.632 3.014 4.752 1.00 0.00 C ATOM 0 H ALA A 5 -11.923 1.098 3.786 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.129 3.699 2.788 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.884 3.788 4.923 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.587 3.333 5.170 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.315 2.090 5.236 1.00 0.00 H new ATOM 56 N MET A 6 -8.884 3.321 1.854 1.00 0.00 N ATOM 57 CA MET A 6 -7.601 3.093 1.204 1.00 0.00 C ATOM 58 C MET A 6 -6.464 3.170 2.213 1.00 0.00 C ATOM 59 O MET A 6 -6.689 3.425 3.396 1.00 0.00 O ATOM 60 CB MET A 6 -7.382 4.131 0.104 1.00 0.00 C ATOM 61 CG MET A 6 -8.191 3.866 -1.156 1.00 0.00 C ATOM 62 SD MET A 6 -9.459 5.115 -1.448 1.00 0.00 S ATOM 63 CE MET A 6 -8.837 5.885 -2.942 1.00 0.00 C ATOM 0 H MET A 6 -9.303 4.229 1.652 1.00 0.00 H new ATOM 0 HA MET A 6 -7.611 2.095 0.766 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.640 5.117 0.490 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.323 4.157 -0.153 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.519 3.830 -2.013 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.663 2.886 -1.080 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.186 6.916 -2.992 1.00 0.00 H new ATOM 0 HE2 MET A 6 -7.747 5.871 -2.932 1.00 0.00 H new ATOM 0 HE3 MET A 6 -9.199 5.337 -3.812 1.00 0.00 H new ATOM 73 N TRP A 7 -5.241 2.961 1.739 1.00 0.00 N ATOM 74 CA TRP A 7 -4.076 3.024 2.612 1.00 0.00 C ATOM 75 C TRP A 7 -2.906 3.725 1.938 1.00 0.00 C ATOM 76 O TRP A 7 -2.853 3.847 0.714 1.00 0.00 O ATOM 77 CB TRP A 7 -3.653 1.630 3.087 1.00 0.00 C ATOM 78 CG TRP A 7 -3.367 0.640 1.991 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.277 -0.088 1.272 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.075 0.248 1.510 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.624 -0.907 0.375 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.275 -0.715 0.504 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.767 0.623 1.832 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.216 -1.311 -0.179 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.283 0.034 1.152 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.054 -0.924 0.157 1.00 0.00 C ATOM 0 H TRP A 7 -5.032 2.748 0.764 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.368 3.610 3.483 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.762 1.730 3.707 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.440 1.226 3.724 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.349 -0.029 1.390 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.073 -1.550 -0.277 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.580 1.360 2.599 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.391 -2.051 -0.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.297 0.318 1.392 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.895 -1.366 -0.356 1.00 0.00 H new ATOM 97 N ALA A 8 -1.969 4.180 2.759 1.00 0.00 N ATOM 98 CA ALA A 8 -0.783 4.872 2.269 1.00 0.00 C ATOM 99 C ALA A 8 0.460 4.015 2.476 1.00 0.00 C ATOM 100 O ALA A 8 0.816 3.682 3.606 1.00 0.00 O ATOM 101 CB ALA A 8 -0.626 6.213 2.969 1.00 0.00 C ATOM 0 H ALA A 8 -2.008 4.082 3.774 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.904 5.050 1.200 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.264 6.718 2.593 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.503 6.830 2.774 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.526 6.053 4.043 1.00 0.00 H new ATOM 107 N CYS A 9 1.110 3.653 1.378 1.00 0.00 N ATOM 108 CA CYS A 9 2.305 2.825 1.437 1.00 0.00 C ATOM 109 C CYS A 9 3.463 3.561 2.092 1.00 0.00 C ATOM 110 O CYS A 9 3.460 4.789 2.187 1.00 0.00 O ATOM 111 CB CYS A 9 2.703 2.375 0.035 1.00 0.00 C ATOM 112 SG CYS A 9 3.874 0.995 0.009 1.00 0.00 S ATOM 0 H CYS A 9 0.829 3.921 0.435 1.00 0.00 H new ATOM 0 HA CYS A 9 2.073 1.952 2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.805 2.086 -0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.141 3.220 -0.496 1.00 0.00 H new ATOM 117 N GLN A 10 4.459 2.801 2.531 1.00 0.00 N ATOM 118 CA GLN A 10 5.633 3.378 3.165 1.00 0.00 C ATOM 119 C GLN A 10 6.894 3.027 2.380 1.00 0.00 C ATOM 120 O GLN A 10 7.966 2.843 2.957 1.00 0.00 O ATOM 121 CB GLN A 10 5.757 2.885 4.608 1.00 0.00 C ATOM 122 CG GLN A 10 5.742 1.371 4.737 1.00 0.00 C ATOM 123 CD GLN A 10 4.360 0.826 5.040 1.00 0.00 C ATOM 124 OE1 GLN A 10 3.817 1.046 6.123 1.00 0.00 O ATOM 125 NE2 GLN A 10 3.783 0.109 4.083 1.00 0.00 N ATOM 0 H GLN A 10 4.475 1.784 2.459 1.00 0.00 H new ATOM 0 HA GLN A 10 5.519 4.462 3.173 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.683 3.269 5.036 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.938 3.300 5.196 1.00 0.00 H new ATOM 0 HG2 GLN A 10 6.109 0.927 3.811 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.429 1.071 5.528 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.269 -0.049 3.200 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.853 -0.284 4.230 1.00 0.00 H new ATOM 134 N HIS A 11 6.760 2.945 1.058 1.00 0.00 N ATOM 135 CA HIS A 11 7.884 2.627 0.188 1.00 0.00 C ATOM 136 C HIS A 11 7.839 3.520 -1.041 1.00 0.00 C ATOM 137 O HIS A 11 8.755 4.303 -1.290 1.00 0.00 O ATOM 138 CB HIS A 11 7.845 1.154 -0.226 1.00 0.00 C ATOM 139 CG HIS A 11 9.190 0.588 -0.545 1.00 0.00 C ATOM 140 ND1 HIS A 11 10.010 0.026 0.406 1.00 0.00 N ATOM 141 CD2 HIS A 11 9.857 0.497 -1.720 1.00 0.00 C ATOM 142 CE1 HIS A 11 11.129 -0.387 -0.168 1.00 0.00 C ATOM 143 NE2 HIS A 11 11.057 -0.112 -1.457 1.00 0.00 N ATOM 0 H HIS A 11 5.879 3.096 0.567 1.00 0.00 H new ATOM 0 HA HIS A 11 8.813 2.803 0.730 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.396 0.571 0.578 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.199 1.047 -1.097 1.00 0.00 H new ATOM 0 HD2 HIS A 11 9.509 0.840 -2.683 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.958 -0.866 0.332 1.00 0.00 H new ATOM 0 HE2 HIS A 11 11.779 -0.319 -2.147 1.00 0.00 H new ATOM 152 N CYS A 12 6.746 3.416 -1.785 1.00 0.00 N ATOM 153 CA CYS A 12 6.546 4.229 -2.962 1.00 0.00 C ATOM 154 C CYS A 12 5.960 5.572 -2.553 1.00 0.00 C ATOM 155 O CYS A 12 6.254 6.602 -3.154 1.00 0.00 O ATOM 156 CB CYS A 12 5.612 3.519 -3.933 1.00 0.00 C ATOM 157 SG CYS A 12 4.082 2.904 -3.196 1.00 0.00 S ATOM 0 H CYS A 12 5.983 2.769 -1.586 1.00 0.00 H new ATOM 0 HA CYS A 12 7.503 4.392 -3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.360 4.206 -4.741 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.145 2.681 -4.382 1.00 0.00 H new ATOM 162 N THR A 13 5.132 5.531 -1.508 1.00 0.00 N ATOM 163 CA THR A 13 4.480 6.721 -0.953 1.00 0.00 C ATOM 164 C THR A 13 3.247 7.118 -1.760 1.00 0.00 C ATOM 165 O THR A 13 2.964 8.302 -1.951 1.00 0.00 O ATOM 166 CB THR A 13 5.474 7.892 -0.831 1.00 0.00 C ATOM 167 OG1 THR A 13 5.165 8.686 0.299 1.00 0.00 O ATOM 168 CG2 THR A 13 5.523 8.820 -2.033 1.00 0.00 C ATOM 0 H THR A 13 4.893 4.668 -1.020 1.00 0.00 H new ATOM 0 HA THR A 13 4.138 6.468 0.051 1.00 0.00 H new ATOM 0 HB THR A 13 6.448 7.409 -0.747 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.805 9.425 0.365 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.251 9.611 -1.852 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.814 8.254 -2.918 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.539 9.261 -2.192 1.00 0.00 H new ATOM 176 N PHE A 14 2.503 6.119 -2.214 1.00 0.00 N ATOM 177 CA PHE A 14 1.294 6.356 -2.980 1.00 0.00 C ATOM 178 C PHE A 14 0.088 5.779 -2.260 1.00 0.00 C ATOM 179 O PHE A 14 0.224 4.968 -1.343 1.00 0.00 O ATOM 180 CB PHE A 14 1.414 5.735 -4.370 1.00 0.00 C ATOM 181 CG PHE A 14 0.240 6.013 -5.266 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.076 7.312 -5.631 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.545 4.977 -5.742 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.154 7.571 -6.456 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.626 5.229 -6.566 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.930 6.529 -6.924 1.00 0.00 C ATOM 0 H PHE A 14 2.719 5.134 -2.063 1.00 0.00 H new ATOM 0 HA PHE A 14 1.161 7.433 -3.084 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.319 6.110 -4.847 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.532 4.656 -4.266 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.527 8.131 -5.267 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.310 3.960 -5.466 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.389 8.588 -6.735 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.232 4.412 -6.929 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.773 6.729 -7.569 1.00 0.00 H new ATOM 196 N MET A 15 -1.090 6.193 -2.689 1.00 0.00 N ATOM 197 CA MET A 15 -2.329 5.712 -2.099 1.00 0.00 C ATOM 198 C MET A 15 -2.741 4.413 -2.759 1.00 0.00 C ATOM 199 O MET A 15 -2.415 4.161 -3.918 1.00 0.00 O ATOM 200 CB MET A 15 -3.438 6.757 -2.238 1.00 0.00 C ATOM 201 CG MET A 15 -4.412 6.771 -1.071 1.00 0.00 C ATOM 202 SD MET A 15 -5.032 8.424 -0.703 1.00 0.00 S ATOM 203 CE MET A 15 -5.762 8.160 0.911 1.00 0.00 C ATOM 0 H MET A 15 -1.217 6.864 -3.447 1.00 0.00 H new ATOM 0 HA MET A 15 -2.164 5.534 -1.036 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.985 7.744 -2.334 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.990 6.568 -3.159 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.252 6.114 -1.296 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.919 6.367 -0.187 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.189 9.095 1.274 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.546 7.407 0.837 1.00 0.00 H new ATOM 0 HE3 MET A 15 -4.995 7.818 1.606 1.00 0.00 H new ATOM 213 N ASN A 16 -3.423 3.572 -2.002 1.00 0.00 N ATOM 214 CA ASN A 16 -3.833 2.279 -2.507 1.00 0.00 C ATOM 215 C ASN A 16 -5.247 1.915 -2.056 1.00 0.00 C ATOM 216 O ASN A 16 -5.681 2.299 -0.973 1.00 0.00 O ATOM 217 CB ASN A 16 -2.837 1.242 -2.017 1.00 0.00 C ATOM 218 CG ASN A 16 -2.622 0.126 -3.010 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.263 -0.917 -2.934 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.710 0.344 -3.950 1.00 0.00 N ATOM 0 H ASN A 16 -3.702 3.762 -1.040 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.848 2.310 -3.596 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.884 1.729 -1.812 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.190 0.822 -1.075 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.517 -0.373 -4.650 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.202 1.228 -3.972 1.00 0.00 H new ATOM 227 N GLN A 17 -5.956 1.168 -2.898 1.00 0.00 N ATOM 228 CA GLN A 17 -7.319 0.750 -2.595 1.00 0.00 C ATOM 229 C GLN A 17 -7.360 -0.179 -1.382 1.00 0.00 C ATOM 230 O GLN A 17 -6.332 -0.713 -0.964 1.00 0.00 O ATOM 231 CB GLN A 17 -7.927 0.059 -3.806 1.00 0.00 C ATOM 232 CG GLN A 17 -8.614 1.013 -4.767 1.00 0.00 C ATOM 233 CD GLN A 17 -9.914 1.563 -4.218 1.00 0.00 C ATOM 234 OE1 GLN A 17 -10.967 0.937 -4.339 1.00 0.00 O ATOM 235 NE2 GLN A 17 -9.846 2.741 -3.608 1.00 0.00 N ATOM 0 H GLN A 17 -5.606 0.839 -3.798 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.902 1.639 -2.354 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.143 -0.479 -4.339 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.649 -0.684 -3.466 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.941 1.840 -4.993 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.811 0.496 -5.706 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.951 3.224 -3.531 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.689 3.162 -3.217 1.00 0.00 H new ATOM 244 N PRO A 18 -8.554 -0.379 -0.795 1.00 0.00 N ATOM 245 CA PRO A 18 -8.727 -1.240 0.383 1.00 0.00 C ATOM 246 C PRO A 18 -8.646 -2.731 0.053 1.00 0.00 C ATOM 247 O PRO A 18 -8.695 -3.572 0.951 1.00 0.00 O ATOM 248 CB PRO A 18 -10.129 -0.883 0.872 1.00 0.00 C ATOM 249 CG PRO A 18 -10.854 -0.446 -0.352 1.00 0.00 C ATOM 250 CD PRO A 18 -9.830 0.227 -1.225 1.00 0.00 C ATOM 0 HA PRO A 18 -7.939 -1.076 1.118 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.617 -1.740 1.337 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -10.098 -0.090 1.619 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.303 -1.297 -0.864 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.664 0.239 -0.102 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.023 0.046 -2.282 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.829 1.308 -1.082 1.00 0.00 H new ATOM 258 N GLY A 19 -8.525 -3.056 -1.230 1.00 0.00 N ATOM 259 CA GLY A 19 -8.443 -4.448 -1.635 1.00 0.00 C ATOM 260 C GLY A 19 -7.047 -4.841 -2.079 1.00 0.00 C ATOM 261 O GLY A 19 -6.708 -6.024 -2.111 1.00 0.00 O ATOM 0 H GLY A 19 -8.482 -2.383 -1.995 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.749 -5.084 -0.804 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.144 -4.628 -2.450 1.00 0.00 H new ATOM 265 N THR A 20 -6.240 -3.845 -2.425 1.00 0.00 N ATOM 266 CA THR A 20 -4.875 -4.083 -2.872 1.00 0.00 C ATOM 267 C THR A 20 -3.889 -3.961 -1.721 1.00 0.00 C ATOM 268 O THR A 20 -3.156 -2.979 -1.627 1.00 0.00 O ATOM 269 CB THR A 20 -4.503 -3.090 -3.968 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.279 -1.911 -3.863 1.00 0.00 O ATOM 271 CG2 THR A 20 -4.695 -3.641 -5.356 1.00 0.00 C ATOM 0 H THR A 20 -6.510 -2.862 -2.404 1.00 0.00 H new ATOM 0 HA THR A 20 -4.824 -5.099 -3.264 1.00 0.00 H new ATOM 0 HB THR A 20 -3.444 -2.878 -3.820 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.739 -1.198 -3.462 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.413 -2.886 -6.090 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.070 -4.525 -5.486 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.741 -3.912 -5.498 1.00 0.00 H new ATOM 279 N GLY A 21 -3.858 -4.966 -0.857 1.00 0.00 N ATOM 280 CA GLY A 21 -2.931 -4.934 0.255 1.00 0.00 C ATOM 281 C GLY A 21 -1.504 -4.788 -0.223 1.00 0.00 C ATOM 282 O GLY A 21 -0.666 -4.199 0.456 1.00 0.00 O ATOM 0 H GLY A 21 -4.451 -5.794 -0.905 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.182 -4.105 0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.029 -5.849 0.839 1.00 0.00 H new ATOM 286 N HIS A 22 -1.234 -5.312 -1.414 1.00 0.00 N ATOM 287 CA HIS A 22 0.094 -5.219 -1.992 1.00 0.00 C ATOM 288 C HIS A 22 0.364 -3.773 -2.403 1.00 0.00 C ATOM 289 O HIS A 22 0.518 -2.913 -1.545 1.00 0.00 O ATOM 290 CB HIS A 22 0.234 -6.175 -3.180 1.00 0.00 C ATOM 291 CG HIS A 22 0.375 -7.611 -2.779 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.628 -8.318 -2.149 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.408 -8.474 -2.923 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.217 -9.552 -1.922 1.00 0.00 C ATOM 295 NE2 HIS A 22 1.014 -9.673 -2.382 1.00 0.00 N ATOM 0 H HIS A 22 -1.916 -5.802 -1.992 1.00 0.00 H new ATOM 0 HA HIS A 22 0.836 -5.515 -1.250 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.638 -6.070 -3.825 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.103 -5.884 -3.770 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.364 -8.260 -3.378 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.791 -10.330 -1.441 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.581 -10.520 -2.342 1.00 0.00 H new ATOM 304 N CYS A 23 0.404 -3.492 -3.703 1.00 0.00 N ATOM 305 CA CYS A 23 0.631 -2.134 -4.175 1.00 0.00 C ATOM 306 C CYS A 23 0.783 -2.086 -5.689 1.00 0.00 C ATOM 307 O CYS A 23 1.241 -3.043 -6.312 1.00 0.00 O ATOM 308 CB CYS A 23 1.869 -1.527 -3.519 1.00 0.00 C ATOM 309 SG CYS A 23 1.583 0.105 -2.800 1.00 0.00 S ATOM 0 H CYS A 23 0.283 -4.184 -4.443 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.245 -1.549 -3.896 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.223 -2.201 -2.739 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.664 -1.453 -4.262 1.00 0.00 H new ATOM 314 N GLU A 24 0.410 -0.952 -6.267 1.00 0.00 N ATOM 315 CA GLU A 24 0.518 -0.752 -7.703 1.00 0.00 C ATOM 316 C GLU A 24 1.697 0.163 -8.016 1.00 0.00 C ATOM 317 O GLU A 24 1.719 0.837 -9.045 1.00 0.00 O ATOM 318 CB GLU A 24 -0.778 -0.153 -8.257 1.00 0.00 C ATOM 319 CG GLU A 24 -1.599 -1.136 -9.077 1.00 0.00 C ATOM 320 CD GLU A 24 -3.086 -1.016 -8.812 1.00 0.00 C ATOM 321 OE1 GLU A 24 -3.676 0.018 -9.191 1.00 0.00 O ATOM 322 OE2 GLU A 24 -3.662 -1.956 -8.225 1.00 0.00 O ATOM 0 H GLU A 24 0.028 -0.154 -5.759 1.00 0.00 H new ATOM 0 HA GLU A 24 0.685 -1.718 -8.179 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.384 0.211 -7.428 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.534 0.710 -8.877 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.408 -0.968 -10.137 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.274 -2.152 -8.852 1.00 0.00 H new ATOM 329 N MET A 25 2.680 0.176 -7.116 1.00 0.00 N ATOM 330 CA MET A 25 3.864 0.999 -7.290 1.00 0.00 C ATOM 331 C MET A 25 5.112 0.181 -6.998 1.00 0.00 C ATOM 332 O MET A 25 5.959 -0.007 -7.872 1.00 0.00 O ATOM 333 CB MET A 25 3.806 2.220 -6.369 1.00 0.00 C ATOM 334 CG MET A 25 3.266 3.468 -7.048 1.00 0.00 C ATOM 335 SD MET A 25 4.576 4.571 -7.613 1.00 0.00 S ATOM 336 CE MET A 25 4.850 3.950 -9.271 1.00 0.00 C ATOM 0 H MET A 25 2.674 -0.377 -6.259 1.00 0.00 H new ATOM 0 HA MET A 25 3.901 1.346 -8.323 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.181 1.986 -5.507 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.807 2.427 -5.990 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.649 3.177 -7.898 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.619 4.004 -6.354 1.00 0.00 H new ATOM 0 HE1 MET A 25 5.502 4.635 -9.813 1.00 0.00 H new ATOM 0 HE2 MET A 25 5.319 2.968 -9.219 1.00 0.00 H new ATOM 0 HE3 MET A 25 3.896 3.869 -9.791 1.00 0.00 H new ATOM 346 N CYS A 26 5.221 -0.314 -5.768 1.00 0.00 N ATOM 347 CA CYS A 26 6.362 -1.118 -5.385 1.00 0.00 C ATOM 348 C CYS A 26 6.153 -2.580 -5.766 1.00 0.00 C ATOM 349 O CYS A 26 7.030 -3.201 -6.366 1.00 0.00 O ATOM 350 CB CYS A 26 6.612 -1.000 -3.885 1.00 0.00 C ATOM 351 SG CYS A 26 5.136 -1.121 -2.853 1.00 0.00 S ATOM 0 H CYS A 26 4.534 -0.170 -5.028 1.00 0.00 H new ATOM 0 HA CYS A 26 7.234 -0.745 -5.922 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.311 -1.781 -3.586 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.098 -0.045 -3.687 1.00 0.00 H new ATOM 356 N SER A 27 4.991 -3.127 -5.387 1.00 0.00 N ATOM 357 CA SER A 27 4.644 -4.527 -5.653 1.00 0.00 C ATOM 358 C SER A 27 4.955 -5.354 -4.423 1.00 0.00 C ATOM 359 O SER A 27 5.402 -6.498 -4.508 1.00 0.00 O ATOM 360 CB SER A 27 5.391 -5.081 -6.866 1.00 0.00 C ATOM 361 OG SER A 27 4.758 -6.245 -7.369 1.00 0.00 O ATOM 0 H SER A 27 4.266 -2.611 -4.888 1.00 0.00 H new ATOM 0 HA SER A 27 3.580 -4.580 -5.882 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.436 -4.322 -7.647 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.419 -5.314 -6.588 1.00 0.00 H new ATOM 0 HG SER A 27 4.666 -6.904 -6.650 1.00 0.00 H new ATOM 367 N LEU A 28 4.731 -4.734 -3.275 1.00 0.00 N ATOM 368 CA LEU A 28 4.988 -5.343 -1.995 1.00 0.00 C ATOM 369 C LEU A 28 3.704 -5.419 -1.177 1.00 0.00 C ATOM 370 O LEU A 28 2.693 -4.840 -1.555 1.00 0.00 O ATOM 371 CB LEU A 28 6.025 -4.504 -1.267 1.00 0.00 C ATOM 372 CG LEU A 28 7.467 -4.974 -1.410 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.420 -3.970 -0.780 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.660 -6.351 -0.790 1.00 0.00 C ATOM 0 H LEU A 28 4.362 -3.785 -3.213 1.00 0.00 H new ATOM 0 HA LEU A 28 5.359 -6.358 -2.135 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.958 -3.479 -1.631 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.771 -4.484 -0.207 1.00 0.00 H new ATOM 0 HG LEU A 28 7.692 -5.049 -2.474 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.445 -4.322 -0.892 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.312 -3.005 -1.275 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.187 -3.862 0.279 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.699 -6.660 -0.907 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.411 -6.311 0.270 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.009 -7.069 -1.289 1.00 0.00 H new ATOM 386 N PRO A 29 3.737 -6.133 -0.044 1.00 0.00 N ATOM 387 CA PRO A 29 2.575 -6.287 0.832 1.00 0.00 C ATOM 388 C PRO A 29 2.337 -5.064 1.713 1.00 0.00 C ATOM 389 O PRO A 29 3.240 -4.253 1.925 1.00 0.00 O ATOM 390 CB PRO A 29 2.949 -7.496 1.684 1.00 0.00 C ATOM 391 CG PRO A 29 4.438 -7.457 1.761 1.00 0.00 C ATOM 392 CD PRO A 29 4.918 -6.840 0.472 1.00 0.00 C ATOM 0 HA PRO A 29 1.649 -6.407 0.269 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.499 -7.437 2.675 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.600 -8.424 1.231 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.767 -6.869 2.618 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.846 -8.460 1.887 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.750 -6.157 0.642 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.267 -7.599 -0.228 1.00 0.00 H new ATOM 400 N ARG A 30 1.118 -4.941 2.233 1.00 0.00 N ATOM 401 CA ARG A 30 0.761 -3.824 3.100 1.00 0.00 C ATOM 402 C ARG A 30 1.441 -3.939 4.454 1.00 0.00 C ATOM 403 O ARG A 30 1.409 -3.011 5.263 1.00 0.00 O ATOM 404 CB ARG A 30 -0.756 -3.758 3.278 1.00 0.00 C ATOM 405 CG ARG A 30 -1.322 -2.351 3.181 1.00 0.00 C ATOM 406 CD ARG A 30 -2.841 -2.354 3.246 1.00 0.00 C ATOM 407 NE ARG A 30 -3.345 -3.242 4.292 1.00 0.00 N ATOM 408 CZ ARG A 30 -4.590 -3.713 4.329 1.00 0.00 C ATOM 409 NH1 ARG A 30 -5.460 -3.384 3.382 1.00 0.00 N ATOM 410 NH2 ARG A 30 -4.966 -4.515 5.316 1.00 0.00 N ATOM 0 H ARG A 30 0.360 -5.603 2.068 1.00 0.00 H new ATOM 0 HA ARG A 30 1.106 -2.906 2.625 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.229 -4.383 2.521 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.018 -4.179 4.249 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.924 -1.741 3.992 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.998 -1.891 2.247 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.198 -1.340 3.429 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.244 -2.665 2.282 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.705 -3.517 5.037 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.176 -2.767 2.621 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.412 -3.748 3.416 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.302 -4.771 6.046 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.920 -4.876 5.345 1.00 0.00 H new ATOM 424 N THR A 31 2.047 -5.085 4.694 1.00 0.00 N ATOM 425 CA THR A 31 2.734 -5.338 5.948 1.00 0.00 C ATOM 426 C THR A 31 3.949 -6.237 5.730 1.00 0.00 C ATOM 427 O THR A 31 5.029 -5.763 5.377 1.00 0.00 O ATOM 428 CB THR A 31 1.766 -5.981 6.945 1.00 0.00 C ATOM 429 OG1 THR A 31 0.794 -5.043 7.372 1.00 0.00 O ATOM 430 CG2 THR A 31 2.442 -6.533 8.184 1.00 0.00 C ATOM 0 H THR A 31 2.078 -5.861 4.033 1.00 0.00 H new ATOM 0 HA THR A 31 3.086 -4.389 6.352 1.00 0.00 H new ATOM 0 HB THR A 31 1.312 -6.811 6.404 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.183 -5.471 8.007 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.692 -6.972 8.842 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.163 -7.297 7.895 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.957 -5.727 8.707 1.00 0.00 H new TER 438 THR A 31 HETATM 439 ZN ZN A 32 3.862 0.737 -2.400 1.00 0.00 ZN