USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.0848 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -3.89! USER MOD Single : A 27 GLN : amide:sc= -0.193 K(o=-0.19,f=-2.8!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.448 4.117 -11.309 1.00 0.00 N ATOM 2 CA GLY A 1 6.348 2.982 -11.657 1.00 0.00 C ATOM 3 C GLY A 1 5.588 1.767 -12.148 1.00 0.00 C ATOM 4 O GLY A 1 5.610 1.450 -13.338 1.00 0.00 O ATOM 0 H1 GLY A 1 6.017 4.923 -10.979 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.904 4.399 -12.149 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.794 3.823 -10.555 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.050 3.302 -12.427 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.937 2.708 -10.782 1.00 0.00 H new ATOM 10 N SER A 2 4.912 1.085 -11.230 1.00 0.00 N ATOM 11 CA SER A 2 4.138 -0.103 -11.572 1.00 0.00 C ATOM 12 C SER A 2 2.850 -0.162 -10.755 1.00 0.00 C ATOM 13 O SER A 2 2.747 0.463 -9.700 1.00 0.00 O ATOM 14 CB SER A 2 4.967 -1.366 -11.332 1.00 0.00 C ATOM 15 OG SER A 2 4.377 -2.490 -11.962 1.00 0.00 O ATOM 0 H SER A 2 4.884 1.335 -10.241 1.00 0.00 H new ATOM 0 HA SER A 2 3.877 -0.046 -12.629 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.977 -1.220 -11.714 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.054 -1.550 -10.261 1.00 0.00 H new ATOM 0 HG SER A 2 4.926 -3.284 -11.795 1.00 0.00 H new ATOM 21 N GLN A 3 1.870 -0.910 -11.252 1.00 0.00 N ATOM 22 CA GLN A 3 0.593 -1.040 -10.570 1.00 0.00 C ATOM 23 C GLN A 3 0.149 -2.501 -10.515 1.00 0.00 C ATOM 24 O GLN A 3 0.008 -3.157 -11.547 1.00 0.00 O ATOM 25 CB GLN A 3 -0.460 -0.190 -11.284 1.00 0.00 C ATOM 26 CG GLN A 3 -1.874 -0.425 -10.789 1.00 0.00 C ATOM 27 CD GLN A 3 -2.828 0.680 -11.203 1.00 0.00 C ATOM 28 OE1 GLN A 3 -2.573 1.408 -12.161 1.00 0.00 O ATOM 29 NE2 GLN A 3 -3.934 0.810 -10.479 1.00 0.00 N ATOM 0 H GLN A 3 1.938 -1.434 -12.124 1.00 0.00 H new ATOM 0 HA GLN A 3 0.707 -0.686 -9.546 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -0.211 0.863 -11.156 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.419 -0.400 -12.353 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.237 -1.377 -11.176 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -1.866 -0.505 -9.702 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.105 0.184 -9.692 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.612 1.536 -10.710 1.00 0.00 H new ATOM 38 N ILE A 4 -0.079 -2.999 -9.303 1.00 0.00 N ATOM 39 CA ILE A 4 -0.515 -4.372 -9.105 1.00 0.00 C ATOM 40 C ILE A 4 -1.276 -4.502 -7.789 1.00 0.00 C ATOM 41 O ILE A 4 -1.064 -3.724 -6.858 1.00 0.00 O ATOM 42 CB ILE A 4 0.661 -5.376 -9.111 1.00 0.00 C ATOM 43 CG1 ILE A 4 1.996 -4.694 -8.796 1.00 0.00 C ATOM 44 CG2 ILE A 4 0.738 -6.106 -10.445 1.00 0.00 C ATOM 45 CD1 ILE A 4 2.189 -4.431 -7.321 1.00 0.00 C ATOM 0 H ILE A 4 0.033 -2.466 -8.440 1.00 0.00 H new ATOM 0 HA ILE A 4 -1.167 -4.615 -9.944 1.00 0.00 H new ATOM 0 HB ILE A 4 0.470 -6.104 -8.322 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.812 -5.320 -9.158 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.053 -3.750 -9.339 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.572 -6.808 -10.428 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.191 -6.650 -10.616 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.888 -5.383 -11.247 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.152 -3.947 -7.161 1.00 0.00 H new ATOM 0 HD12 ILE A 4 1.392 -3.781 -6.960 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.163 -5.375 -6.777 1.00 0.00 H new ATOM 57 N THR A 5 -2.168 -5.482 -7.722 1.00 0.00 N ATOM 58 CA THR A 5 -2.971 -5.710 -6.524 1.00 0.00 C ATOM 59 C THR A 5 -2.661 -7.064 -5.890 1.00 0.00 C ATOM 60 O THR A 5 -2.966 -7.299 -4.721 1.00 0.00 O ATOM 61 CB THR A 5 -4.462 -5.610 -6.875 1.00 0.00 C ATOM 62 OG1 THR A 5 -4.811 -4.281 -7.232 1.00 0.00 O ATOM 63 CG2 THR A 5 -5.387 -6.036 -5.753 1.00 0.00 C ATOM 0 H THR A 5 -2.355 -6.134 -8.484 1.00 0.00 H new ATOM 0 HA THR A 5 -2.719 -4.942 -5.793 1.00 0.00 H new ATOM 0 HB THR A 5 -4.596 -6.297 -7.711 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.765 -4.241 -7.453 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.423 -5.937 -6.078 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.187 -7.075 -5.491 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.218 -5.403 -4.882 1.00 0.00 H new ATOM 71 N GLY A 6 -2.051 -7.945 -6.663 1.00 0.00 N ATOM 72 CA GLY A 6 -1.703 -9.264 -6.168 1.00 0.00 C ATOM 73 C GLY A 6 -0.816 -9.215 -4.946 1.00 0.00 C ATOM 74 O GLY A 6 -1.115 -9.824 -3.918 1.00 0.00 O ATOM 0 H GLY A 6 -1.787 -7.771 -7.633 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.616 -9.809 -5.927 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.197 -9.821 -6.956 1.00 0.00 H new ATOM 78 N THR A 7 0.278 -8.483 -5.065 1.00 0.00 N ATOM 79 CA THR A 7 1.229 -8.335 -3.978 1.00 0.00 C ATOM 80 C THR A 7 0.758 -7.268 -3.001 1.00 0.00 C ATOM 81 O THR A 7 0.772 -7.470 -1.787 1.00 0.00 O ATOM 82 CB THR A 7 2.606 -7.966 -4.531 1.00 0.00 C ATOM 83 OG1 THR A 7 3.049 -8.935 -5.467 1.00 0.00 O ATOM 84 CG2 THR A 7 3.664 -7.841 -3.460 1.00 0.00 C ATOM 0 H THR A 7 0.531 -7.977 -5.914 1.00 0.00 H new ATOM 0 HA THR A 7 1.301 -9.285 -3.449 1.00 0.00 H new ATOM 0 HB THR A 7 2.476 -6.993 -5.005 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.931 -8.679 -5.810 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.617 -7.578 -3.919 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.375 -7.064 -2.752 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.764 -8.791 -2.935 1.00 0.00 H new ATOM 92 N CYS A 8 0.353 -6.126 -3.543 1.00 0.00 N ATOM 93 CA CYS A 8 -0.107 -5.022 -2.721 1.00 0.00 C ATOM 94 C CYS A 8 -1.494 -5.307 -2.181 1.00 0.00 C ATOM 95 O CYS A 8 -2.390 -5.688 -2.932 1.00 0.00 O ATOM 96 CB CYS A 8 -0.148 -3.729 -3.520 1.00 0.00 C ATOM 97 SG CYS A 8 1.377 -3.371 -4.454 1.00 0.00 S ATOM 0 H CYS A 8 0.335 -5.944 -4.546 1.00 0.00 H new ATOM 0 HA CYS A 8 0.595 -4.911 -1.895 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.985 -3.774 -4.217 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.345 -2.901 -2.839 1.00 0.00 H new ATOM 102 N PRO A 9 -1.708 -5.111 -0.872 1.00 0.00 N ATOM 103 CA PRO A 9 -3.012 -5.340 -0.277 1.00 0.00 C ATOM 104 C PRO A 9 -4.069 -4.518 -0.987 1.00 0.00 C ATOM 105 O PRO A 9 -3.835 -3.369 -1.352 1.00 0.00 O ATOM 106 CB PRO A 9 -2.845 -4.881 1.170 1.00 0.00 C ATOM 107 CG PRO A 9 -1.385 -4.952 1.427 1.00 0.00 C ATOM 108 CD PRO A 9 -0.724 -4.638 0.119 1.00 0.00 C ATOM 0 HA PRO A 9 -3.334 -6.379 -0.349 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.222 -3.868 1.309 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.398 -5.524 1.855 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.088 -4.239 2.196 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.098 -5.942 1.782 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.525 -3.572 0.013 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.232 -5.152 0.016 1.00 0.00 H new ATOM 116 N SER A 10 -5.224 -5.113 -1.185 1.00 0.00 N ATOM 117 CA SER A 10 -6.336 -4.448 -1.857 1.00 0.00 C ATOM 118 C SER A 10 -6.561 -3.049 -1.293 1.00 0.00 C ATOM 119 O SER A 10 -6.954 -2.119 -2.005 1.00 0.00 O ATOM 120 CB SER A 10 -7.613 -5.279 -1.724 1.00 0.00 C ATOM 121 OG SER A 10 -7.315 -6.660 -1.628 1.00 0.00 O ATOM 0 H SER A 10 -5.426 -6.068 -0.889 1.00 0.00 H new ATOM 0 HA SER A 10 -6.082 -4.354 -2.913 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.167 -4.961 -0.841 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.257 -5.102 -2.585 1.00 0.00 H new ATOM 0 HG SER A 10 -8.148 -7.169 -1.542 1.00 0.00 H new ATOM 127 N VAL A 11 -6.300 -2.915 -0.004 1.00 0.00 N ATOM 128 CA VAL A 11 -6.463 -1.642 0.679 1.00 0.00 C ATOM 129 C VAL A 11 -5.601 -0.578 0.026 1.00 0.00 C ATOM 130 O VAL A 11 -5.927 0.607 0.061 1.00 0.00 O ATOM 131 CB VAL A 11 -6.118 -1.723 2.184 1.00 0.00 C ATOM 132 CG1 VAL A 11 -7.239 -2.409 2.951 1.00 0.00 C ATOM 133 CG2 VAL A 11 -4.788 -2.430 2.428 1.00 0.00 C ATOM 0 H VAL A 11 -5.973 -3.675 0.593 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.517 -1.378 0.594 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.014 -0.702 2.551 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.980 -2.458 4.009 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.162 -1.843 2.829 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.379 -3.419 2.565 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.585 -2.464 3.498 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.838 -3.446 2.035 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.989 -1.886 1.925 1.00 0.00 H new ATOM 143 N CYS A 12 -4.506 -1.006 -0.589 1.00 0.00 N ATOM 144 CA CYS A 12 -3.620 -0.086 -1.263 1.00 0.00 C ATOM 145 C CYS A 12 -4.268 0.431 -2.536 1.00 0.00 C ATOM 146 O CYS A 12 -3.953 1.525 -3.003 1.00 0.00 O ATOM 147 CB CYS A 12 -2.293 -0.766 -1.575 1.00 0.00 C ATOM 148 SG CYS A 12 -1.193 -0.912 -0.137 1.00 0.00 S ATOM 0 H CYS A 12 -4.217 -1.983 -0.631 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.427 0.762 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.490 -1.761 -1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.782 -0.204 -2.357 1.00 0.00 H new ATOM 153 N SER A 13 -5.209 -0.340 -3.071 1.00 0.00 N ATOM 154 CA SER A 13 -5.927 0.082 -4.258 1.00 0.00 C ATOM 155 C SER A 13 -6.819 1.240 -3.857 1.00 0.00 C ATOM 156 O SER A 13 -7.007 2.195 -4.610 1.00 0.00 O ATOM 157 CB SER A 13 -6.762 -1.067 -4.828 1.00 0.00 C ATOM 158 OG SER A 13 -6.814 -1.007 -6.243 1.00 0.00 O ATOM 0 H SER A 13 -5.487 -1.250 -2.703 1.00 0.00 H new ATOM 0 HA SER A 13 -5.227 0.386 -5.036 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.335 -2.020 -4.517 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.772 -1.023 -4.422 1.00 0.00 H new ATOM 0 HG SER A 13 -7.352 -1.753 -6.582 1.00 0.00 H new ATOM 164 N GLY A 14 -7.334 1.154 -2.633 1.00 0.00 N ATOM 165 CA GLY A 14 -8.165 2.208 -2.108 1.00 0.00 C ATOM 166 C GLY A 14 -7.397 3.166 -1.213 1.00 0.00 C ATOM 167 O GLY A 14 -6.968 4.228 -1.664 1.00 0.00 O ATOM 0 H GLY A 14 -7.186 0.369 -1.999 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.606 2.764 -2.935 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.988 1.770 -1.543 1.00 0.00 H new ATOM 171 N ASP A 15 -7.218 2.799 0.060 1.00 0.00 N ATOM 172 CA ASP A 15 -6.500 3.642 0.996 1.00 0.00 C ATOM 173 C ASP A 15 -4.999 3.504 0.863 1.00 0.00 C ATOM 174 O ASP A 15 -4.413 2.483 1.222 1.00 0.00 O ATOM 175 CB ASP A 15 -6.901 3.361 2.418 1.00 0.00 C ATOM 176 CG ASP A 15 -8.395 3.161 2.585 1.00 0.00 C ATOM 177 OD1 ASP A 15 -9.125 4.173 2.657 1.00 0.00 O ATOM 178 OD2 ASP A 15 -8.836 1.994 2.645 1.00 0.00 O ATOM 0 H ASP A 15 -7.563 1.925 0.456 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.774 4.666 0.743 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.380 2.470 2.767 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.578 4.188 3.051 1.00 0.00 H new ATOM 183 N CYS A 16 -4.393 4.548 0.368 1.00 0.00 N ATOM 184 CA CYS A 16 -2.948 4.597 0.195 1.00 0.00 C ATOM 185 C CYS A 16 -2.238 4.979 1.486 1.00 0.00 C ATOM 186 O CYS A 16 -1.396 5.878 1.491 1.00 0.00 O ATOM 187 CB CYS A 16 -2.602 5.566 -0.929 1.00 0.00 C ATOM 188 SG CYS A 16 -0.861 5.537 -1.479 1.00 0.00 S ATOM 0 H CYS A 16 -4.878 5.394 0.070 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.599 3.600 -0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.240 5.346 -1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.845 6.577 -0.602 1.00 0.00 H new ATOM 193 N TYR A 17 -2.577 4.310 2.578 1.00 0.00 N ATOM 194 CA TYR A 17 -1.947 4.626 3.853 1.00 0.00 C ATOM 195 C TYR A 17 -0.481 4.191 3.878 1.00 0.00 C ATOM 196 O TYR A 17 -0.059 3.324 3.113 1.00 0.00 O ATOM 197 CB TYR A 17 -2.673 4.040 5.084 1.00 0.00 C ATOM 198 CG TYR A 17 -3.659 2.911 4.872 1.00 0.00 C ATOM 199 CD1 TYR A 17 -3.307 1.760 4.183 1.00 0.00 C ATOM 200 CD2 TYR A 17 -4.935 2.969 5.435 1.00 0.00 C ATOM 201 CE1 TYR A 17 -4.178 0.717 4.055 1.00 0.00 C ATOM 202 CE2 TYR A 17 -5.822 1.920 5.301 1.00 0.00 C ATOM 203 CZ TYR A 17 -5.438 0.795 4.612 1.00 0.00 C ATOM 204 OH TYR A 17 -6.309 -0.261 4.492 1.00 0.00 O ATOM 0 H TYR A 17 -3.269 3.561 2.610 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.016 5.711 3.929 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.912 3.689 5.781 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.204 4.856 5.575 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.325 1.688 3.739 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.233 3.850 5.985 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.880 -0.171 3.517 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.809 1.983 5.734 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.152 -0.043 4.942 1.00 0.00 H new ATOM 214 N PRO A 18 0.312 4.820 4.767 1.00 0.00 N ATOM 215 CA PRO A 18 1.746 4.548 4.923 1.00 0.00 C ATOM 216 C PRO A 18 2.123 3.067 4.891 1.00 0.00 C ATOM 217 O PRO A 18 3.294 2.735 4.714 1.00 0.00 O ATOM 218 CB PRO A 18 2.056 5.124 6.302 1.00 0.00 C ATOM 219 CG PRO A 18 1.087 6.240 6.482 1.00 0.00 C ATOM 220 CD PRO A 18 -0.141 5.882 5.685 1.00 0.00 C ATOM 0 HA PRO A 18 2.308 4.981 4.095 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.938 4.370 7.080 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.084 5.482 6.358 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.840 6.371 7.535 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.513 7.181 6.135 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.946 5.531 6.331 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.524 6.743 5.138 1.00 0.00 H new ATOM 228 N GLU A 19 1.156 2.173 5.079 1.00 0.00 N ATOM 229 CA GLU A 19 1.463 0.736 5.079 1.00 0.00 C ATOM 230 C GLU A 19 1.836 0.262 3.678 1.00 0.00 C ATOM 231 O GLU A 19 2.570 -0.712 3.515 1.00 0.00 O ATOM 232 CB GLU A 19 0.289 -0.109 5.614 1.00 0.00 C ATOM 233 CG GLU A 19 0.604 -0.825 6.917 1.00 0.00 C ATOM 234 CD GLU A 19 0.662 0.118 8.103 1.00 0.00 C ATOM 235 OE1 GLU A 19 1.570 0.974 8.137 1.00 0.00 O ATOM 236 OE2 GLU A 19 -0.200 -0.001 8.998 1.00 0.00 O ATOM 0 H GLU A 19 0.174 2.405 5.230 1.00 0.00 H new ATOM 0 HA GLU A 19 2.312 0.596 5.748 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.576 0.538 5.763 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.009 -0.846 4.861 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.153 -1.587 7.101 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.559 -1.341 6.821 1.00 0.00 H new ATOM 243 N CYS A 20 1.308 0.945 2.676 1.00 0.00 N ATOM 244 CA CYS A 20 1.559 0.592 1.291 1.00 0.00 C ATOM 245 C CYS A 20 3.015 0.833 0.903 1.00 0.00 C ATOM 246 O CYS A 20 3.528 1.943 1.045 1.00 0.00 O ATOM 247 CB CYS A 20 0.642 1.416 0.397 1.00 0.00 C ATOM 248 SG CYS A 20 -1.114 0.985 0.570 1.00 0.00 S ATOM 0 H CYS A 20 0.698 1.753 2.799 1.00 0.00 H new ATOM 0 HA CYS A 20 1.357 -0.471 1.163 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.774 2.473 0.630 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.941 1.279 -0.642 1.00 0.00 H new ATOM 253 N PRO A 21 3.700 -0.208 0.393 1.00 0.00 N ATOM 254 CA PRO A 21 5.093 -0.090 -0.024 1.00 0.00 C ATOM 255 C PRO A 21 5.240 0.746 -1.292 1.00 0.00 C ATOM 256 O PRO A 21 4.251 1.170 -1.891 1.00 0.00 O ATOM 257 CB PRO A 21 5.534 -1.535 -0.262 1.00 0.00 C ATOM 258 CG PRO A 21 4.282 -2.295 -0.525 1.00 0.00 C ATOM 259 CD PRO A 21 3.168 -1.570 0.185 1.00 0.00 C ATOM 0 HA PRO A 21 5.701 0.420 0.723 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.219 -1.602 -1.107 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.060 -1.933 0.606 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.084 -2.353 -1.595 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.369 -3.319 -0.161 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.257 -1.555 -0.413 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.920 -2.050 1.132 1.00 0.00 H new ATOM 267 N PRO A 22 6.486 1.000 -1.703 1.00 0.00 N ATOM 268 CA PRO A 22 6.799 1.798 -2.889 1.00 0.00 C ATOM 269 C PRO A 22 6.179 1.264 -4.177 1.00 0.00 C ATOM 270 O PRO A 22 6.448 0.142 -4.607 1.00 0.00 O ATOM 271 CB PRO A 22 8.333 1.741 -2.972 1.00 0.00 C ATOM 272 CG PRO A 22 8.774 1.407 -1.593 1.00 0.00 C ATOM 273 CD PRO A 22 7.695 0.534 -1.027 1.00 0.00 C ATOM 0 HA PRO A 22 6.391 2.804 -2.794 1.00 0.00 H new ATOM 0 HB2 PRO A 22 8.663 0.987 -3.687 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.747 2.694 -3.300 1.00 0.00 H new ATOM 0 HG2 PRO A 22 9.733 0.889 -1.602 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.904 2.308 -0.994 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.886 -0.520 -1.228 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.617 0.643 0.055 1.00 0.00 H new ATOM 281 N GLY A 23 5.388 2.124 -4.803 1.00 0.00 N ATOM 282 CA GLY A 23 4.757 1.817 -6.071 1.00 0.00 C ATOM 283 C GLY A 23 3.474 1.023 -5.984 1.00 0.00 C ATOM 284 O GLY A 23 2.952 0.590 -7.012 1.00 0.00 O ATOM 0 H GLY A 23 5.168 3.053 -4.443 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.550 2.753 -6.590 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.466 1.262 -6.685 1.00 0.00 H new ATOM 288 N CYS A 24 2.927 0.853 -4.787 1.00 0.00 N ATOM 289 CA CYS A 24 1.672 0.135 -4.659 1.00 0.00 C ATOM 290 C CYS A 24 0.502 1.077 -4.869 1.00 0.00 C ATOM 291 O CYS A 24 -0.548 0.680 -5.374 1.00 0.00 O ATOM 292 CB CYS A 24 1.551 -0.571 -3.310 1.00 0.00 C ATOM 293 SG CYS A 24 2.441 -2.154 -3.229 1.00 0.00 S ATOM 0 H CYS A 24 3.324 1.195 -3.912 1.00 0.00 H new ATOM 0 HA CYS A 24 1.656 -0.634 -5.431 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.930 0.089 -2.530 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.497 -0.746 -3.095 1.00 0.00 H new ATOM 298 N CYS A 25 0.671 2.314 -4.425 1.00 0.00 N ATOM 299 CA CYS A 25 -0.362 3.282 -4.501 1.00 0.00 C ATOM 300 C CYS A 25 0.186 4.709 -4.547 1.00 0.00 C ATOM 301 O CYS A 25 1.261 4.994 -4.021 1.00 0.00 O ATOM 302 CB CYS A 25 -1.200 3.080 -3.281 1.00 0.00 C ATOM 303 SG CYS A 25 -0.416 3.567 -1.703 1.00 0.00 S ATOM 0 H CYS A 25 1.536 2.654 -4.005 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.937 3.156 -5.419 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.124 3.646 -3.398 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.476 2.027 -3.221 1.00 0.00 H new ATOM 308 N GLY A 26 -0.570 5.595 -5.184 1.00 0.00 N ATOM 309 CA GLY A 26 -0.174 6.975 -5.300 1.00 0.00 C ATOM 310 C GLY A 26 -1.125 7.766 -6.175 1.00 0.00 C ATOM 311 O GLY A 26 -0.858 7.985 -7.356 1.00 0.00 O ATOM 0 H GLY A 26 -1.462 5.372 -5.626 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.134 7.425 -4.308 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.832 7.030 -5.716 1.00 0.00 H new ATOM 315 N GLN A 27 -2.244 8.189 -5.595 1.00 0.00 N ATOM 316 CA GLN A 27 -3.244 8.951 -6.332 1.00 0.00 C ATOM 317 C GLN A 27 -3.223 10.421 -5.927 1.00 0.00 C ATOM 318 O GLN A 27 -4.030 10.865 -5.110 1.00 0.00 O ATOM 319 CB GLN A 27 -4.639 8.363 -6.105 1.00 0.00 C ATOM 320 CG GLN A 27 -4.765 6.915 -6.553 1.00 0.00 C ATOM 321 CD GLN A 27 -5.517 6.054 -5.556 1.00 0.00 C ATOM 322 OE1 GLN A 27 -5.768 6.467 -4.424 1.00 0.00 O ATOM 323 NE2 GLN A 27 -5.881 4.847 -5.975 1.00 0.00 N ATOM 0 H GLN A 27 -2.480 8.017 -4.618 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.000 8.885 -7.392 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.885 8.430 -5.045 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.371 8.966 -6.642 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.277 6.880 -7.515 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.769 6.499 -6.707 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.652 4.545 -6.922 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.390 4.222 -5.350 1.00 0.00 H new ATOM 332 N VAL A 28 -2.296 11.172 -6.513 1.00 0.00 N ATOM 333 CA VAL A 28 -2.165 12.594 -6.226 1.00 0.00 C ATOM 334 C VAL A 28 -1.569 13.327 -7.423 1.00 0.00 C ATOM 335 O VAL A 28 -0.525 12.934 -7.943 1.00 0.00 O ATOM 336 CB VAL A 28 -1.285 12.861 -4.983 1.00 0.00 C ATOM 337 CG1 VAL A 28 -2.090 13.558 -3.897 1.00 0.00 C ATOM 338 CG2 VAL A 28 -0.672 11.570 -4.451 1.00 0.00 C ATOM 0 H VAL A 28 -1.623 10.817 -7.192 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.169 12.966 -6.021 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.470 13.518 -5.286 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.453 13.737 -3.031 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.464 14.509 -4.275 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.930 12.928 -3.606 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -0.059 11.791 -3.577 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -1.467 10.878 -4.171 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -0.052 11.116 -5.224 1.00 0.00 H new ATOM 348 N ASN A 29 -2.237 14.389 -7.859 1.00 0.00 N ATOM 349 CA ASN A 29 -1.765 15.164 -8.999 1.00 0.00 C ATOM 350 C ASN A 29 -2.556 16.460 -9.150 1.00 0.00 C ATOM 351 O ASN A 29 -3.547 16.512 -9.879 1.00 0.00 O ATOM 352 CB ASN A 29 -1.869 14.334 -10.281 1.00 0.00 C ATOM 353 CG ASN A 29 -0.620 14.425 -11.135 1.00 0.00 C ATOM 354 OD1 ASN A 29 0.212 13.518 -11.136 1.00 0.00 O ATOM 355 ND2 ASN A 29 -0.484 15.524 -11.867 1.00 0.00 N ATOM 0 H ASN A 29 -3.103 14.731 -7.442 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.721 15.422 -8.822 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.052 13.291 -10.021 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.727 14.673 -10.861 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.336 15.642 -12.462 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.200 16.250 -11.835 1.00 0.00 H new ATOM 362 N LEU A 30 -2.109 17.505 -8.462 1.00 0.00 N ATOM 363 CA LEU A 30 -2.773 18.802 -8.526 1.00 0.00 C ATOM 364 C LEU A 30 -2.007 19.753 -9.441 1.00 0.00 C ATOM 365 O LEU A 30 -1.694 20.882 -9.062 1.00 0.00 O ATOM 366 CB LEU A 30 -2.904 19.408 -7.125 1.00 0.00 C ATOM 367 CG LEU A 30 -1.590 19.883 -6.495 1.00 0.00 C ATOM 368 CD1 LEU A 30 -1.670 21.359 -6.136 1.00 0.00 C ATOM 369 CD2 LEU A 30 -1.254 19.051 -5.267 1.00 0.00 C ATOM 0 H LEU A 30 -1.290 17.479 -7.854 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.772 18.654 -8.937 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.591 20.253 -7.175 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.357 18.667 -6.467 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.793 19.752 -7.227 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.727 21.677 -5.690 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.860 21.943 -7.037 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.480 21.517 -5.424 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.318 19.403 -4.834 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.053 19.148 -4.532 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.150 18.005 -5.554 1.00 0.00 H new ATOM 381 N ASN A 31 -1.706 19.286 -10.649 1.00 0.00 N ATOM 382 CA ASN A 31 -0.974 20.089 -11.621 1.00 0.00 C ATOM 383 C ASN A 31 -0.949 19.404 -12.984 1.00 0.00 C ATOM 384 O ASN A 31 -1.481 19.990 -13.950 1.00 0.00 O ATOM 385 CB ASN A 31 0.456 20.340 -11.136 1.00 0.00 C ATOM 386 CG ASN A 31 0.904 21.770 -11.368 1.00 0.00 C ATOM 387 OD1 ASN A 31 1.442 22.100 -12.424 1.00 0.00 O ATOM 388 ND2 ASN A 31 0.682 22.627 -10.378 1.00 0.00 N ATOM 389 OXT ASN A 31 -0.399 18.287 -13.073 1.00 0.00 O ATOM 0 H ASN A 31 -1.958 18.354 -10.978 1.00 0.00 H new ATOM 0 HA ASN A 31 -1.487 21.045 -11.724 1.00 0.00 H new ATOM 0 HB2 ASN A 31 0.521 20.110 -10.073 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.136 19.661 -11.651 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.961 23.603 -10.476 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.233 22.309 -9.519 1.00 0.00 H new TER 396 ASN A 31