USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 220 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 CYS N :NH3+ -117:sc= 0.102 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 54:sc= 0.00195 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0186 X(o=-0.019,f=-0.0081) USER MOD Single : A 17 THR OG1 : rot -38:sc= 0.276 USER MOD Single : A 18 SER OG : rot 106:sc= 0.156 USER MOD Single : A 19 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00406) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.158 3.151 7.736 1.00 0.00 N ATOM 2 CA CYS A 1 -2.112 3.922 7.012 1.00 0.00 C ATOM 3 C CYS A 1 -1.800 5.214 7.723 1.00 0.00 C ATOM 4 O CYS A 1 -2.414 5.560 8.733 1.00 0.00 O ATOM 5 CB CYS A 1 -2.548 4.158 5.524 1.00 0.00 C ATOM 6 SG CYS A 1 -3.971 5.288 5.254 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.760 2.246 8.060 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.487 3.698 8.557 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.959 2.968 7.098 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.191 3.340 7.000 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.692 4.551 4.976 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.792 3.192 5.083 1.00 0.00 H new ATOM 13 N THR A 2 -0.848 5.998 7.148 1.00 0.00 N ATOM 14 CA THR A 2 -0.575 7.379 7.453 1.00 0.00 C ATOM 15 C THR A 2 -0.923 8.157 6.195 1.00 0.00 C ATOM 16 O THR A 2 -1.708 9.103 6.239 1.00 0.00 O ATOM 17 CB THR A 2 0.870 7.598 7.906 1.00 0.00 C ATOM 18 OG1 THR A 2 1.824 6.859 7.145 1.00 0.00 O ATOM 19 CG2 THR A 2 0.992 7.190 9.390 1.00 0.00 C ATOM 0 H THR A 2 -0.230 5.637 6.421 1.00 0.00 H new ATOM 0 HA THR A 2 -1.172 7.724 8.297 1.00 0.00 H new ATOM 0 HB THR A 2 1.094 8.654 7.756 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.725 7.044 7.482 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.018 7.341 9.726 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.319 7.801 9.992 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.725 6.139 9.502 1.00 0.00 H new ATOM 27 N THR A 3 -0.320 7.753 5.043 1.00 0.00 N ATOM 28 CA THR A 3 -0.471 8.368 3.735 1.00 0.00 C ATOM 29 C THR A 3 -0.564 7.223 2.736 1.00 0.00 C ATOM 30 O THR A 3 -0.743 6.063 3.104 1.00 0.00 O ATOM 31 CB THR A 3 0.677 9.347 3.390 1.00 0.00 C ATOM 32 OG1 THR A 3 1.970 8.782 3.611 1.00 0.00 O ATOM 33 CG2 THR A 3 0.547 10.638 4.229 1.00 0.00 C ATOM 0 H THR A 3 0.310 6.951 5.022 1.00 0.00 H new ATOM 0 HA THR A 3 -1.367 8.988 3.711 1.00 0.00 H new ATOM 0 HB THR A 3 0.585 9.569 2.327 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.658 9.439 3.377 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.360 11.319 3.977 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.408 11.118 4.013 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.597 10.390 5.289 1.00 0.00 H new ATOM 41 N SER A 4 -0.377 7.560 1.425 1.00 0.00 N ATOM 42 CA SER A 4 -0.199 6.726 0.240 1.00 0.00 C ATOM 43 C SER A 4 1.074 5.890 0.250 1.00 0.00 C ATOM 44 O SER A 4 1.109 4.811 -0.335 1.00 0.00 O ATOM 45 CB SER A 4 -0.272 7.586 -1.060 1.00 0.00 C ATOM 46 OG SER A 4 0.631 8.689 -1.055 1.00 0.00 O ATOM 0 H SER A 4 -0.347 8.546 1.165 1.00 0.00 H new ATOM 0 HA SER A 4 -1.025 6.016 0.258 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.056 6.952 -1.920 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.289 7.958 -1.185 1.00 0.00 H new ATOM 0 HG SER A 4 0.542 9.189 -1.893 1.00 0.00 H new ATOM 52 N LYS A 5 2.134 6.392 0.952 1.00 0.00 N ATOM 53 CA LYS A 5 3.484 5.855 1.045 1.00 0.00 C ATOM 54 C LYS A 5 3.647 4.808 2.140 1.00 0.00 C ATOM 55 O LYS A 5 4.742 4.289 2.348 1.00 0.00 O ATOM 56 CB LYS A 5 4.521 6.989 1.277 1.00 0.00 C ATOM 57 CG LYS A 5 4.424 8.117 0.234 1.00 0.00 C ATOM 58 CD LYS A 5 5.459 9.240 0.426 1.00 0.00 C ATOM 59 CE LYS A 5 6.907 8.808 0.154 1.00 0.00 C ATOM 60 NZ LYS A 5 7.839 9.951 0.303 1.00 0.00 N ATOM 0 H LYS A 5 2.036 7.246 1.500 1.00 0.00 H new ATOM 0 HA LYS A 5 3.666 5.365 0.088 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.375 7.409 2.272 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.525 6.566 1.254 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.548 7.689 -0.761 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.424 8.549 0.273 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.208 10.069 -0.236 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.388 9.615 1.447 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.189 8.012 0.844 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.985 8.399 -0.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.811 9.633 0.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.582 10.699 -0.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.779 10.324 1.272 1.00 0.00 H new ATOM 74 N GLU A 6 2.533 4.475 2.848 1.00 0.00 N ATOM 75 CA GLU A 6 2.431 3.469 3.894 1.00 0.00 C ATOM 76 C GLU A 6 1.722 2.245 3.340 1.00 0.00 C ATOM 77 O GLU A 6 1.655 1.200 3.984 1.00 0.00 O ATOM 78 CB GLU A 6 1.685 4.051 5.126 1.00 0.00 C ATOM 79 CG GLU A 6 1.726 3.215 6.424 1.00 0.00 C ATOM 80 CD GLU A 6 3.170 2.967 6.859 1.00 0.00 C ATOM 81 OE1 GLU A 6 3.876 3.966 7.165 1.00 0.00 O ATOM 82 OE2 GLU A 6 3.585 1.777 6.894 1.00 0.00 O ATOM 0 H GLU A 6 1.641 4.940 2.679 1.00 0.00 H new ATOM 0 HA GLU A 6 3.427 3.173 4.224 1.00 0.00 H new ATOM 0 HB2 GLU A 6 2.102 5.035 5.342 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.641 4.201 4.851 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.186 3.735 7.215 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.220 2.263 6.266 1.00 0.00 H new ATOM 89 N CYS A 7 1.205 2.358 2.082 1.00 0.00 N ATOM 90 CA CYS A 7 0.570 1.304 1.310 1.00 0.00 C ATOM 91 C CYS A 7 1.535 0.768 0.263 1.00 0.00 C ATOM 92 O CYS A 7 1.150 -0.006 -0.612 1.00 0.00 O ATOM 93 CB CYS A 7 -0.733 1.794 0.625 1.00 0.00 C ATOM 94 SG CYS A 7 -1.966 2.425 1.812 1.00 0.00 S ATOM 0 H CYS A 7 1.233 3.242 1.573 1.00 0.00 H new ATOM 0 HA CYS A 7 0.302 0.506 2.003 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.488 2.580 -0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.170 0.972 0.057 1.00 0.00 H new ATOM 99 N TRP A 8 2.837 1.163 0.365 1.00 0.00 N ATOM 100 CA TRP A 8 3.960 0.735 -0.459 1.00 0.00 C ATOM 101 C TRP A 8 4.696 -0.388 0.246 1.00 0.00 C ATOM 102 O TRP A 8 5.413 -1.168 -0.377 1.00 0.00 O ATOM 103 CB TRP A 8 4.966 1.883 -0.730 1.00 0.00 C ATOM 104 CG TRP A 8 4.440 3.071 -1.516 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.187 3.381 -1.963 1.00 0.00 C ATOM 106 CD2 TRP A 8 5.287 4.153 -1.917 1.00 0.00 C ATOM 107 NE1 TRP A 8 3.181 4.618 -2.565 1.00 0.00 N ATOM 108 CE2 TRP A 8 4.473 5.101 -2.574 1.00 0.00 C ATOM 109 CE3 TRP A 8 6.650 4.355 -1.757 1.00 0.00 C ATOM 110 CZ2 TRP A 8 5.019 6.274 -3.084 1.00 0.00 C ATOM 111 CZ3 TRP A 8 7.203 5.536 -2.272 1.00 0.00 C ATOM 112 CH2 TRP A 8 6.398 6.481 -2.928 1.00 0.00 C ATOM 0 H TRP A 8 3.127 1.833 1.078 1.00 0.00 H new ATOM 0 HA TRP A 8 3.554 0.407 -1.416 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.337 2.245 0.229 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.820 1.469 -1.267 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.321 2.744 -1.858 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.362 5.096 -2.940 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.266 3.626 -1.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.400 7.004 -3.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.261 5.721 -2.163 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.848 7.382 -3.319 1.00 0.00 H new ATOM 123 N SER A 9 4.519 -0.457 1.590 1.00 0.00 N ATOM 124 CA SER A 9 5.118 -1.417 2.487 1.00 0.00 C ATOM 125 C SER A 9 3.980 -2.008 3.304 1.00 0.00 C ATOM 126 O SER A 9 3.906 -1.805 4.515 1.00 0.00 O ATOM 127 CB SER A 9 6.231 -0.764 3.366 1.00 0.00 C ATOM 128 OG SER A 9 5.824 0.458 3.981 1.00 0.00 O ATOM 0 H SER A 9 3.917 0.203 2.082 1.00 0.00 H new ATOM 0 HA SER A 9 5.631 -2.208 1.941 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.532 -1.469 4.141 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.109 -0.576 2.747 1.00 0.00 H new ATOM 0 HG SER A 9 4.991 0.313 4.477 1.00 0.00 H new ATOM 134 N VAL A 10 3.053 -2.756 2.638 1.00 0.00 N ATOM 135 CA VAL A 10 1.867 -3.322 3.257 1.00 0.00 C ATOM 136 C VAL A 10 1.665 -4.699 2.677 1.00 0.00 C ATOM 137 O VAL A 10 1.561 -5.681 3.407 1.00 0.00 O ATOM 138 CB VAL A 10 0.640 -2.399 3.149 1.00 0.00 C ATOM 139 CG1 VAL A 10 -0.013 -2.304 1.751 1.00 0.00 C ATOM 140 CG2 VAL A 10 -0.387 -2.756 4.246 1.00 0.00 C ATOM 0 H VAL A 10 3.131 -2.972 1.644 1.00 0.00 H new ATOM 0 HA VAL A 10 2.007 -3.415 4.334 1.00 0.00 H new ATOM 0 HB VAL A 10 1.020 -1.391 3.311 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.866 -1.627 1.793 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.715 -1.925 1.034 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.349 -3.293 1.438 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.252 -2.098 4.162 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.705 -3.791 4.123 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.071 -2.631 5.227 1.00 0.00 H new ATOM 150 N CYS A 11 1.629 -4.781 1.322 1.00 0.00 N ATOM 151 CA CYS A 11 1.462 -5.982 0.516 1.00 0.00 C ATOM 152 C CYS A 11 2.785 -6.360 -0.122 1.00 0.00 C ATOM 153 O CYS A 11 2.854 -7.291 -0.920 1.00 0.00 O ATOM 154 CB CYS A 11 0.401 -5.796 -0.602 1.00 0.00 C ATOM 155 SG CYS A 11 -1.305 -5.644 0.009 1.00 0.00 S ATOM 0 H CYS A 11 1.723 -3.947 0.742 1.00 0.00 H new ATOM 0 HA CYS A 11 1.117 -6.772 1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.649 -4.905 -1.179 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.456 -6.644 -1.285 1.00 0.00 H new ATOM 160 N GLN A 12 3.878 -5.644 0.243 1.00 0.00 N ATOM 161 CA GLN A 12 5.258 -5.900 -0.131 1.00 0.00 C ATOM 162 C GLN A 12 5.914 -6.700 0.978 1.00 0.00 C ATOM 163 O GLN A 12 6.788 -7.533 0.741 1.00 0.00 O ATOM 164 CB GLN A 12 5.992 -4.547 -0.325 1.00 0.00 C ATOM 165 CG GLN A 12 7.463 -4.645 -0.764 1.00 0.00 C ATOM 166 CD GLN A 12 8.020 -3.233 -0.967 1.00 0.00 C ATOM 167 OE1 GLN A 12 8.074 -2.734 -2.098 1.00 0.00 O ATOM 168 NE2 GLN A 12 8.433 -2.584 0.164 1.00 0.00 N ATOM 0 H GLN A 12 3.794 -4.824 0.844 1.00 0.00 H new ATOM 0 HA GLN A 12 5.306 -6.462 -1.063 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.448 -3.963 -1.067 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.948 -3.992 0.612 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.046 -5.175 -0.010 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.542 -5.217 -1.688 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.365 -3.046 1.071 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.809 -1.638 0.101 1.00 0.00 H new ATOM 177 N ARG A 13 5.459 -6.435 2.233 1.00 0.00 N ATOM 178 CA ARG A 13 5.899 -7.015 3.487 1.00 0.00 C ATOM 179 C ARG A 13 5.096 -8.253 3.860 1.00 0.00 C ATOM 180 O ARG A 13 5.482 -8.987 4.769 1.00 0.00 O ATOM 181 CB ARG A 13 5.790 -5.975 4.637 1.00 0.00 C ATOM 182 CG ARG A 13 6.527 -4.637 4.398 1.00 0.00 C ATOM 183 CD ARG A 13 8.067 -4.692 4.403 1.00 0.00 C ATOM 184 NE ARG A 13 8.566 -5.210 3.081 1.00 0.00 N ATOM 185 CZ ARG A 13 9.896 -5.353 2.786 1.00 0.00 C ATOM 186 NH1 ARG A 13 10.855 -5.003 3.689 1.00 0.00 N ATOM 187 NH2 ARG A 13 10.262 -5.852 1.569 1.00 0.00 N ATOM 0 H ARG A 13 4.716 -5.753 2.382 1.00 0.00 H new ATOM 0 HA ARG A 13 6.939 -7.310 3.348 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.735 -5.762 4.812 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.180 -6.426 5.549 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.203 -4.235 3.438 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.208 -3.930 5.164 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.474 -3.699 4.591 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.414 -5.337 5.210 1.00 0.00 H new ATOM 0 HE ARG A 13 7.881 -5.467 2.370 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.586 -4.629 4.599 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.841 -5.115 3.455 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.548 -6.114 0.890 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.250 -5.963 1.339 1.00 0.00 H new ATOM 201 N LEU A 14 3.955 -8.507 3.154 1.00 0.00 N ATOM 202 CA LEU A 14 3.090 -9.663 3.332 1.00 0.00 C ATOM 203 C LEU A 14 3.201 -10.552 2.115 1.00 0.00 C ATOM 204 O LEU A 14 3.471 -11.745 2.249 1.00 0.00 O ATOM 205 CB LEU A 14 1.598 -9.290 3.567 1.00 0.00 C ATOM 206 CG LEU A 14 1.321 -8.576 4.914 1.00 0.00 C ATOM 207 CD1 LEU A 14 -0.141 -8.093 4.979 1.00 0.00 C ATOM 208 CD2 LEU A 14 1.661 -9.446 6.141 1.00 0.00 C ATOM 0 H LEU A 14 3.620 -7.877 2.425 1.00 0.00 H new ATOM 0 HA LEU A 14 3.427 -10.179 4.231 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.265 -8.646 2.753 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.997 -10.198 3.521 1.00 0.00 H new ATOM 0 HG LEU A 14 1.987 -7.714 4.952 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.317 -7.594 5.932 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.330 -7.395 4.163 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.811 -8.948 4.888 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.445 -8.889 7.053 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.060 -10.355 6.120 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.719 -9.709 6.119 1.00 0.00 H new ATOM 220 N HIS A 15 2.973 -9.989 0.893 1.00 0.00 N ATOM 221 CA HIS A 15 2.909 -10.719 -0.363 1.00 0.00 C ATOM 222 C HIS A 15 4.180 -10.470 -1.159 1.00 0.00 C ATOM 223 O HIS A 15 5.262 -10.832 -0.696 1.00 0.00 O ATOM 224 CB HIS A 15 1.605 -10.422 -1.152 1.00 0.00 C ATOM 225 CG HIS A 15 0.379 -10.495 -0.281 1.00 0.00 C ATOM 226 ND1 HIS A 15 0.010 -11.599 0.458 1.00 0.00 N ATOM 227 CD2 HIS A 15 -0.560 -9.545 -0.019 1.00 0.00 C ATOM 228 CE1 HIS A 15 -1.121 -11.260 1.127 1.00 0.00 C ATOM 229 NE2 HIS A 15 -1.505 -10.025 0.869 1.00 0.00 N ATOM 0 H HIS A 15 2.828 -8.986 0.775 1.00 0.00 H new ATOM 0 HA HIS A 15 2.859 -11.788 -0.154 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.672 -9.430 -1.599 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.509 -11.135 -1.971 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.566 -8.553 -0.446 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.647 -11.926 1.795 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.318 -9.534 1.241 1.00 0.00 H new ATOM 237 N ASN A 16 4.096 -9.872 -2.381 1.00 0.00 N ATOM 238 CA ASN A 16 5.224 -9.793 -3.288 1.00 0.00 C ATOM 239 C ASN A 16 4.907 -8.750 -4.336 1.00 0.00 C ATOM 240 O ASN A 16 5.156 -8.956 -5.523 1.00 0.00 O ATOM 241 CB ASN A 16 5.480 -11.178 -3.981 1.00 0.00 C ATOM 242 CG ASN A 16 6.876 -11.307 -4.625 1.00 0.00 C ATOM 243 OD1 ASN A 16 6.993 -11.500 -5.840 1.00 0.00 O ATOM 244 ND2 ASN A 16 7.939 -11.202 -3.772 1.00 0.00 N ATOM 0 H ASN A 16 3.244 -9.442 -2.740 1.00 0.00 H new ATOM 0 HA ASN A 16 6.123 -9.524 -2.733 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.357 -11.971 -3.243 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.721 -11.335 -4.748 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.890 -11.283 -4.130 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.781 -11.042 -2.777 1.00 0.00 H new ATOM 251 N THR A 17 4.324 -7.592 -3.927 1.00 0.00 N ATOM 252 CA THR A 17 3.864 -6.542 -4.805 1.00 0.00 C ATOM 253 C THR A 17 4.621 -5.292 -4.395 1.00 0.00 C ATOM 254 O THR A 17 5.573 -5.364 -3.619 1.00 0.00 O ATOM 255 CB THR A 17 2.335 -6.431 -4.804 1.00 0.00 C ATOM 256 OG1 THR A 17 1.785 -6.210 -3.512 1.00 0.00 O ATOM 257 CG2 THR A 17 1.753 -7.747 -5.378 1.00 0.00 C ATOM 0 H THR A 17 4.167 -7.380 -2.942 1.00 0.00 H new ATOM 0 HA THR A 17 4.079 -6.744 -5.854 1.00 0.00 H new ATOM 0 HB THR A 17 2.070 -5.566 -5.411 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.288 -6.728 -2.849 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.665 -7.690 -5.387 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.117 -7.893 -6.395 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.068 -8.585 -4.757 1.00 0.00 H new ATOM 265 N SER A 18 4.234 -4.119 -4.950 1.00 0.00 N ATOM 266 CA SER A 18 4.980 -2.875 -4.868 1.00 0.00 C ATOM 267 C SER A 18 4.157 -1.834 -4.154 1.00 0.00 C ATOM 268 O SER A 18 4.016 -1.864 -2.934 1.00 0.00 O ATOM 269 CB SER A 18 5.433 -2.383 -6.270 1.00 0.00 C ATOM 270 OG SER A 18 6.354 -3.301 -6.843 1.00 0.00 O ATOM 0 H SER A 18 3.367 -4.027 -5.479 1.00 0.00 H new ATOM 0 HA SER A 18 5.889 -3.054 -4.294 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.566 -2.273 -6.922 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.895 -1.399 -6.186 1.00 0.00 H new ATOM 0 HG SER A 18 5.911 -3.807 -7.556 1.00 0.00 H new ATOM 276 N LYS A 19 3.624 -0.863 -4.940 1.00 0.00 N ATOM 277 CA LYS A 19 3.033 0.404 -4.541 1.00 0.00 C ATOM 278 C LYS A 19 1.582 0.291 -4.124 1.00 0.00 C ATOM 279 O LYS A 19 1.021 -0.796 -4.011 1.00 0.00 O ATOM 280 CB LYS A 19 3.173 1.452 -5.683 1.00 0.00 C ATOM 281 CG LYS A 19 4.633 1.730 -6.091 1.00 0.00 C ATOM 282 CD LYS A 19 5.466 2.371 -4.969 1.00 0.00 C ATOM 283 CE LYS A 19 6.894 2.751 -5.377 1.00 0.00 C ATOM 284 NZ LYS A 19 7.686 1.554 -5.742 1.00 0.00 N ATOM 0 H LYS A 19 3.604 -0.974 -5.954 1.00 0.00 H new ATOM 0 HA LYS A 19 3.587 0.731 -3.661 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.621 1.102 -6.555 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.709 2.386 -5.366 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.103 0.794 -6.394 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.641 2.387 -6.961 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.952 3.265 -4.617 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.514 1.679 -4.128 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.862 3.440 -6.221 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.382 3.276 -4.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.657 1.840 -5.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.707 0.893 -4.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.251 1.087 -6.563 1.00 0.00 H new ATOM 298 N GLY A 20 0.968 1.461 -3.849 1.00 0.00 N ATOM 299 CA GLY A 20 -0.362 1.559 -3.318 1.00 0.00 C ATOM 300 C GLY A 20 -0.661 3.002 -3.099 1.00 0.00 C ATOM 301 O GLY A 20 0.186 3.873 -3.286 1.00 0.00 O ATOM 0 H GLY A 20 1.411 2.367 -4.001 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.082 1.120 -4.009 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.441 1.006 -2.382 1.00 0.00 H new ATOM 305 N TRP A 21 -1.908 3.279 -2.654 1.00 0.00 N ATOM 306 CA TRP A 21 -2.347 4.553 -2.159 1.00 0.00 C ATOM 307 C TRP A 21 -3.391 4.211 -1.136 1.00 0.00 C ATOM 308 O TRP A 21 -3.880 3.085 -1.096 1.00 0.00 O ATOM 309 CB TRP A 21 -2.878 5.521 -3.254 1.00 0.00 C ATOM 310 CG TRP A 21 -3.897 4.956 -4.243 1.00 0.00 C ATOM 311 CD1 TRP A 21 -5.258 4.923 -4.118 1.00 0.00 C ATOM 312 CD2 TRP A 21 -3.588 4.287 -5.480 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.821 4.258 -5.180 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.815 3.851 -6.028 1.00 0.00 C ATOM 315 CE3 TRP A 21 -2.382 4.032 -6.127 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.852 3.135 -7.219 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -2.421 3.317 -7.332 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.638 2.870 -7.868 1.00 0.00 C ATOM 0 H TRP A 21 -2.647 2.576 -2.640 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.513 5.115 -1.740 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.328 6.380 -2.757 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -2.024 5.892 -3.821 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.812 5.358 -3.300 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.818 4.093 -5.318 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.445 4.375 -5.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.789 2.793 -7.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.500 3.107 -7.856 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.640 2.314 -8.794 1.00 0.00 H new ATOM 329 N CYS A 22 -3.755 5.186 -0.267 1.00 0.00 N ATOM 330 CA CYS A 22 -4.668 4.970 0.835 1.00 0.00 C ATOM 331 C CYS A 22 -5.966 5.693 0.558 1.00 0.00 C ATOM 332 O CYS A 22 -5.998 6.912 0.389 1.00 0.00 O ATOM 333 CB CYS A 22 -4.052 5.402 2.195 1.00 0.00 C ATOM 334 SG CYS A 22 -4.881 4.572 3.599 1.00 0.00 S ATOM 0 H CYS A 22 -3.410 6.144 -0.329 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.867 3.901 0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.988 5.164 2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.138 6.483 2.308 1.00 0.00 H new ATOM 339 N ASP A 23 -7.080 4.909 0.555 1.00 0.00 N ATOM 340 CA ASP A 23 -8.457 5.346 0.521 1.00 0.00 C ATOM 341 C ASP A 23 -8.997 5.116 1.926 1.00 0.00 C ATOM 342 O ASP A 23 -8.270 4.659 2.807 1.00 0.00 O ATOM 343 CB ASP A 23 -9.228 4.532 -0.558 1.00 0.00 C ATOM 344 CG ASP A 23 -8.822 5.021 -1.952 1.00 0.00 C ATOM 345 OD1 ASP A 23 -9.028 6.230 -2.240 1.00 0.00 O ATOM 346 OD2 ASP A 23 -8.309 4.191 -2.747 1.00 0.00 O ATOM 0 H ASP A 23 -7.007 3.892 0.578 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.567 6.396 0.249 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.007 3.470 -0.455 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.303 4.649 -0.418 1.00 0.00 H new ATOM 351 N HIS A 24 -10.298 5.440 2.184 1.00 0.00 N ATOM 352 CA HIS A 24 -10.952 5.404 3.491 1.00 0.00 C ATOM 353 C HIS A 24 -11.533 4.041 3.849 1.00 0.00 C ATOM 354 O HIS A 24 -12.315 3.912 4.789 1.00 0.00 O ATOM 355 CB HIS A 24 -12.065 6.483 3.602 1.00 0.00 C ATOM 356 CG HIS A 24 -11.552 7.880 3.366 1.00 0.00 C ATOM 357 ND1 HIS A 24 -11.348 8.448 2.124 1.00 0.00 N ATOM 358 CD2 HIS A 24 -11.172 8.825 4.269 1.00 0.00 C ATOM 359 CE1 HIS A 24 -10.861 9.696 2.340 1.00 0.00 C ATOM 360 NE2 HIS A 24 -10.737 9.969 3.625 1.00 0.00 N ATOM 0 H HIS A 24 -10.930 5.744 1.444 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.159 5.618 4.208 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.851 6.263 2.879 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.518 6.430 4.592 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.206 8.699 5.341 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.604 10.387 1.551 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.396 10.832 4.049 1.00 0.00 H new ATOM 368 N ARG A 25 -11.120 2.986 3.094 1.00 0.00 N ATOM 369 CA ARG A 25 -11.424 1.584 3.265 1.00 0.00 C ATOM 370 C ARG A 25 -10.248 0.912 3.942 1.00 0.00 C ATOM 371 O ARG A 25 -10.400 0.134 4.883 1.00 0.00 O ATOM 372 CB ARG A 25 -11.653 0.917 1.884 1.00 0.00 C ATOM 373 CG ARG A 25 -12.684 1.629 0.984 1.00 0.00 C ATOM 374 CD ARG A 25 -14.150 1.450 1.411 1.00 0.00 C ATOM 375 NE ARG A 25 -14.474 2.393 2.537 1.00 0.00 N ATOM 376 CZ ARG A 25 -15.690 2.432 3.164 1.00 0.00 C ATOM 377 NH1 ARG A 25 -16.706 1.609 2.776 1.00 0.00 N ATOM 378 NH2 ARG A 25 -15.884 3.309 4.191 1.00 0.00 N ATOM 0 H ARG A 25 -10.515 3.135 2.287 1.00 0.00 H new ATOM 0 HA ARG A 25 -12.326 1.480 3.869 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.701 0.872 1.356 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.979 -0.111 2.042 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.454 2.694 0.965 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.570 1.260 -0.035 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -14.810 1.640 0.565 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -14.323 0.421 1.726 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.749 3.038 2.850 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -16.565 0.952 2.008 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -17.606 1.650 3.253 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -15.127 3.927 4.484 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.786 3.347 4.666 1.00 0.00 H new ATOM 392 N GLY A 26 -9.039 1.220 3.418 1.00 0.00 N ATOM 393 CA GLY A 26 -7.781 0.645 3.824 1.00 0.00 C ATOM 394 C GLY A 26 -6.795 1.045 2.779 1.00 0.00 C ATOM 395 O GLY A 26 -6.948 2.065 2.110 1.00 0.00 O ATOM 0 H GLY A 26 -8.933 1.907 2.671 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.482 1.013 4.805 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.853 -0.440 3.899 1.00 0.00 H new ATOM 399 N CYS A 27 -5.747 0.202 2.597 1.00 0.00 N ATOM 400 CA CYS A 27 -4.728 0.320 1.565 1.00 0.00 C ATOM 401 C CYS A 27 -5.143 -0.419 0.308 1.00 0.00 C ATOM 402 O CYS A 27 -5.681 -1.524 0.348 1.00 0.00 O ATOM 403 CB CYS A 27 -3.345 -0.253 2.005 1.00 0.00 C ATOM 404 SG CYS A 27 -2.375 0.869 3.055 1.00 0.00 S ATOM 0 H CYS A 27 -5.598 -0.607 3.200 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.628 1.389 1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.506 -1.188 2.542 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.764 -0.493 1.115 1.00 0.00 H new ATOM 409 N ILE A 28 -4.799 0.213 -0.849 1.00 0.00 N ATOM 410 CA ILE A 28 -4.781 -0.318 -2.202 1.00 0.00 C ATOM 411 C ILE A 28 -3.396 -0.910 -2.411 1.00 0.00 C ATOM 412 O ILE A 28 -2.407 -0.330 -1.972 1.00 0.00 O ATOM 413 CB ILE A 28 -5.070 0.776 -3.240 1.00 0.00 C ATOM 414 CG1 ILE A 28 -6.416 1.481 -2.926 1.00 0.00 C ATOM 415 CG2 ILE A 28 -5.036 0.220 -4.682 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.676 0.657 -3.204 1.00 0.00 C ATOM 0 H ILE A 28 -4.505 1.190 -0.835 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.558 -1.071 -2.330 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.277 1.521 -3.174 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.417 1.770 -1.875 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.469 2.400 -3.510 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.245 1.024 -5.387 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.050 -0.196 -4.888 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -5.789 -0.561 -4.789 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.558 1.244 -2.950 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.710 0.389 -4.260 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.658 -0.250 -2.600 1.00 0.00 H new ATOM 428 N CYS A 29 -3.306 -2.101 -3.062 1.00 0.00 N ATOM 429 CA CYS A 29 -2.079 -2.820 -3.305 1.00 0.00 C ATOM 430 C CYS A 29 -1.999 -3.070 -4.793 1.00 0.00 C ATOM 431 O CYS A 29 -2.825 -3.786 -5.357 1.00 0.00 O ATOM 432 CB CYS A 29 -2.067 -4.161 -2.532 1.00 0.00 C ATOM 433 SG CYS A 29 -1.906 -3.862 -0.746 1.00 0.00 S ATOM 0 H CYS A 29 -4.126 -2.581 -3.434 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.222 -2.241 -2.961 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.985 -4.712 -2.733 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.240 -4.781 -2.879 1.00 0.00 H new ATOM 438 N GLU A 30 -0.970 -2.470 -5.454 1.00 0.00 N ATOM 439 CA GLU A 30 -0.656 -2.605 -6.864 1.00 0.00 C ATOM 440 C GLU A 30 0.671 -3.319 -6.961 1.00 0.00 C ATOM 441 O GLU A 30 1.527 -3.173 -6.091 1.00 0.00 O ATOM 442 CB GLU A 30 -0.536 -1.230 -7.581 1.00 0.00 C ATOM 443 CG GLU A 30 -1.806 -0.360 -7.494 1.00 0.00 C ATOM 444 CD GLU A 30 -2.983 -1.054 -8.179 1.00 0.00 C ATOM 445 OE1 GLU A 30 -2.891 -1.295 -9.412 1.00 0.00 O ATOM 446 OE2 GLU A 30 -3.990 -1.346 -7.481 1.00 0.00 O ATOM 0 H GLU A 30 -0.317 -1.852 -4.973 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.462 -3.154 -7.351 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.299 -0.679 -7.148 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.296 -1.400 -8.631 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.049 -0.166 -6.449 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.624 0.607 -7.964 1.00 0.00 H new ATOM 453 N SER A 31 0.857 -4.104 -8.049 1.00 0.00 N ATOM 454 CA SER A 31 2.044 -4.893 -8.331 1.00 0.00 C ATOM 455 C SER A 31 3.105 -4.041 -9.050 1.00 0.00 C ATOM 456 O SER A 31 4.309 -4.389 -8.924 1.00 0.00 O ATOM 457 CB SER A 31 1.734 -6.100 -9.246 1.00 0.00 C ATOM 458 OG SER A 31 0.778 -6.958 -8.639 1.00 0.00 O ATOM 459 OXT SER A 31 2.729 -3.069 -9.759 1.00 0.00 O ATOM 0 H SER A 31 0.145 -4.197 -8.774 1.00 0.00 H new ATOM 0 HA SER A 31 2.410 -5.245 -7.367 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.356 -5.748 -10.206 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.651 -6.654 -9.448 1.00 0.00 H new ATOM 0 HG SER A 31 0.594 -7.715 -9.234 1.00 0.00 H new