USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= -0.0315 (180deg=-0.0315) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -15:sc= -0.342! USER MOD Single : A 10 THR OG1 : rot -79:sc= -0.338 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -2.78 X(o=-2.8,f=-2.6) USER MOD Single : A 23 TYR OH : rot 180:sc=-0.00686 USER MOD Single : A 24 ASN :FLIP amide:sc= -2.46 F(o=-4.3!,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.539 -1.206 -6.135 1.00 0.00 N ATOM 2 CA SER A 1 -3.665 -0.660 -5.317 1.00 0.00 C ATOM 3 C SER A 1 -4.188 -1.675 -4.301 1.00 0.00 C ATOM 4 O SER A 1 -4.186 -2.868 -4.535 1.00 0.00 O ATOM 5 CB SER A 1 -4.801 -0.242 -6.258 1.00 0.00 C ATOM 6 OG SER A 1 -4.285 0.903 -6.923 1.00 0.00 O ATOM 0 H3 SER A 1 -2.217 -0.483 -6.810 1.00 0.00 H new ATOM 0 HA SER A 1 -3.292 0.196 -4.755 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.050 -1.036 -6.962 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.712 -0.008 -5.707 1.00 0.00 H new ATOM 0 HG SER A 1 -4.952 1.243 -7.555 1.00 0.00 H new ATOM 12 N CYS A 2 -4.621 -1.128 -3.196 1.00 0.00 N ATOM 13 CA CYS A 2 -5.177 -1.917 -2.063 1.00 0.00 C ATOM 14 C CYS A 2 -6.712 -1.781 -2.020 1.00 0.00 C ATOM 15 O CYS A 2 -7.296 -1.748 -0.954 1.00 0.00 O ATOM 16 CB CYS A 2 -4.546 -1.380 -0.769 1.00 0.00 C ATOM 17 SG CYS A 2 -2.864 -0.720 -0.822 1.00 0.00 S ATOM 0 H CYS A 2 -4.610 -0.122 -3.029 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.946 -2.976 -2.182 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.196 -0.593 -0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.560 -2.187 -0.037 1.00 0.00 H new ATOM 22 N VAL A 3 -7.289 -1.717 -3.194 1.00 0.00 N ATOM 23 CA VAL A 3 -8.780 -1.577 -3.405 1.00 0.00 C ATOM 24 C VAL A 3 -9.645 -2.090 -2.255 1.00 0.00 C ATOM 25 O VAL A 3 -10.464 -1.372 -1.713 1.00 0.00 O ATOM 26 CB VAL A 3 -9.178 -2.327 -4.689 1.00 0.00 C ATOM 27 CG1 VAL A 3 -10.649 -2.009 -5.050 1.00 0.00 C ATOM 28 CG2 VAL A 3 -8.271 -1.845 -5.813 1.00 0.00 C ATOM 0 H VAL A 3 -6.763 -1.758 -4.067 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.969 -0.506 -3.473 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.075 -3.402 -4.543 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.924 -2.543 -5.960 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.300 -2.323 -4.234 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.760 -0.937 -5.211 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.531 -2.361 -6.737 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.399 -0.771 -5.949 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.233 -2.057 -5.559 1.00 0.00 H new ATOM 38 N TYR A 4 -9.421 -3.333 -1.934 1.00 0.00 N ATOM 39 CA TYR A 4 -10.171 -3.991 -0.833 1.00 0.00 C ATOM 40 C TYR A 4 -9.072 -4.545 0.064 1.00 0.00 C ATOM 41 O TYR A 4 -9.005 -4.272 1.246 1.00 0.00 O ATOM 42 CB TYR A 4 -11.030 -5.100 -1.430 1.00 0.00 C ATOM 43 CG TYR A 4 -12.428 -4.546 -1.749 1.00 0.00 C ATOM 44 CD1 TYR A 4 -13.362 -4.366 -0.747 1.00 0.00 C ATOM 45 CD2 TYR A 4 -12.769 -4.214 -3.046 1.00 0.00 C ATOM 46 CE1 TYR A 4 -14.613 -3.862 -1.038 1.00 0.00 C ATOM 47 CE2 TYR A 4 -14.019 -3.711 -3.336 1.00 0.00 C ATOM 48 CZ TYR A 4 -14.950 -3.531 -2.334 1.00 0.00 C ATOM 49 OH TYR A 4 -16.200 -3.025 -2.624 1.00 0.00 O ATOM 0 H TYR A 4 -8.737 -3.930 -2.398 1.00 0.00 H new ATOM 0 HA TYR A 4 -10.843 -3.334 -0.282 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.565 -5.488 -2.336 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.107 -5.932 -0.730 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.111 -4.622 0.272 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -12.050 -4.350 -3.840 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.334 -3.726 -0.245 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -14.271 -3.456 -4.355 1.00 0.00 H new ATOM 0 HH TYR A 4 -16.266 -2.846 -3.585 1.00 0.00 H new ATOM 59 N ILE A 5 -8.241 -5.322 -0.579 1.00 0.00 N ATOM 60 CA ILE A 5 -7.086 -5.973 0.071 1.00 0.00 C ATOM 61 C ILE A 5 -6.039 -4.892 0.394 1.00 0.00 C ATOM 62 O ILE A 5 -6.070 -3.854 -0.226 1.00 0.00 O ATOM 63 CB ILE A 5 -6.486 -7.011 -0.892 1.00 0.00 C ATOM 64 CG1 ILE A 5 -6.341 -6.417 -2.332 1.00 0.00 C ATOM 65 CG2 ILE A 5 -7.383 -8.264 -0.918 1.00 0.00 C ATOM 66 CD1 ILE A 5 -5.164 -7.091 -3.061 1.00 0.00 C ATOM 0 H ILE A 5 -8.328 -5.535 -1.573 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.395 -6.474 0.988 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.491 -7.284 -0.540 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.263 -6.570 -2.893 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.177 -5.341 -2.276 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.959 -9.001 -1.600 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.443 -8.689 0.084 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.382 -7.989 -1.256 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.069 -6.673 -4.063 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.243 -6.915 -2.505 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.346 -8.163 -3.131 1.00 0.00 H new ATOM 78 N PRO A 6 -5.150 -5.125 1.327 1.00 0.00 N ATOM 79 CA PRO A 6 -3.881 -4.347 1.458 1.00 0.00 C ATOM 80 C PRO A 6 -3.053 -4.357 0.155 1.00 0.00 C ATOM 81 O PRO A 6 -3.480 -4.872 -0.863 1.00 0.00 O ATOM 82 CB PRO A 6 -3.129 -4.985 2.629 1.00 0.00 C ATOM 83 CG PRO A 6 -3.935 -6.212 3.071 1.00 0.00 C ATOM 84 CD PRO A 6 -5.304 -6.166 2.365 1.00 0.00 C ATOM 0 HA PRO A 6 -4.080 -3.292 1.644 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.122 -5.274 2.328 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.025 -4.277 3.451 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.405 -7.129 2.813 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.065 -6.212 4.153 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.556 -7.131 1.925 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.103 -5.915 3.063 1.00 0.00 H new ATOM 92 N CYS A 7 -1.882 -3.781 0.239 1.00 0.00 N ATOM 93 CA CYS A 7 -0.974 -3.711 -0.950 1.00 0.00 C ATOM 94 C CYS A 7 -0.273 -5.050 -1.191 1.00 0.00 C ATOM 95 O CYS A 7 -0.311 -5.569 -2.288 1.00 0.00 O ATOM 96 CB CYS A 7 0.086 -2.628 -0.724 1.00 0.00 C ATOM 97 SG CYS A 7 1.232 -2.353 -2.095 1.00 0.00 S ATOM 0 H CYS A 7 -1.511 -3.352 1.087 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.580 -3.472 -1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.422 -1.689 -0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.665 -2.891 0.162 1.00 0.00 H new ATOM 102 N THR A 8 0.343 -5.547 -0.142 1.00 0.00 N ATOM 103 CA THR A 8 1.096 -6.852 -0.151 1.00 0.00 C ATOM 104 C THR A 8 2.015 -7.029 -1.347 1.00 0.00 C ATOM 105 O THR A 8 2.220 -8.122 -1.843 1.00 0.00 O ATOM 106 CB THR A 8 0.095 -8.030 -0.114 1.00 0.00 C ATOM 107 OG1 THR A 8 -0.690 -7.956 -1.297 1.00 0.00 O ATOM 108 CG2 THR A 8 -0.887 -7.815 1.012 1.00 0.00 C ATOM 0 H THR A 8 0.356 -5.079 0.764 1.00 0.00 H new ATOM 0 HA THR A 8 1.730 -6.838 0.735 1.00 0.00 H new ATOM 0 HB THR A 8 0.640 -8.968 -0.006 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.581 -7.073 -1.707 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.594 -8.644 1.041 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.349 -7.763 1.959 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.427 -6.882 0.850 1.00 0.00 H new ATOM 116 N VAL A 9 2.542 -5.915 -1.764 1.00 0.00 N ATOM 117 CA VAL A 9 3.464 -5.918 -2.931 1.00 0.00 C ATOM 118 C VAL A 9 4.619 -4.928 -2.701 1.00 0.00 C ATOM 119 O VAL A 9 5.752 -5.219 -3.031 1.00 0.00 O ATOM 120 CB VAL A 9 2.625 -5.550 -4.194 1.00 0.00 C ATOM 121 CG1 VAL A 9 3.530 -5.271 -5.418 1.00 0.00 C ATOM 122 CG2 VAL A 9 1.686 -6.736 -4.542 1.00 0.00 C ATOM 0 H VAL A 9 2.374 -5.000 -1.346 1.00 0.00 H new ATOM 0 HA VAL A 9 3.917 -6.900 -3.070 1.00 0.00 H new ATOM 0 HB VAL A 9 2.056 -4.648 -3.968 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.910 -5.018 -6.278 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.198 -4.439 -5.195 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.120 -6.159 -5.644 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.096 -6.486 -5.424 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.283 -7.625 -4.744 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.019 -6.930 -3.702 1.00 0.00 H new ATOM 132 N THR A 10 4.288 -3.792 -2.140 1.00 0.00 N ATOM 133 CA THR A 10 5.306 -2.728 -1.850 1.00 0.00 C ATOM 134 C THR A 10 5.286 -2.349 -0.367 1.00 0.00 C ATOM 135 O THR A 10 6.230 -1.762 0.127 1.00 0.00 O ATOM 136 CB THR A 10 5.005 -1.500 -2.724 1.00 0.00 C ATOM 137 OG1 THR A 10 3.682 -1.123 -2.393 1.00 0.00 O ATOM 138 CG2 THR A 10 4.964 -1.860 -4.231 1.00 0.00 C ATOM 0 H THR A 10 3.336 -3.550 -1.864 1.00 0.00 H new ATOM 0 HA THR A 10 6.301 -3.107 -2.082 1.00 0.00 H new ATOM 0 HB THR A 10 5.767 -0.739 -2.555 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.049 -1.713 -2.853 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.748 -0.964 -4.813 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.929 -2.267 -4.534 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.186 -2.603 -4.407 1.00 0.00 H new ATOM 146 N ALA A 11 4.211 -2.696 0.302 1.00 0.00 N ATOM 147 CA ALA A 11 4.053 -2.395 1.758 1.00 0.00 C ATOM 148 C ALA A 11 5.275 -2.854 2.576 1.00 0.00 C ATOM 149 O ALA A 11 5.536 -2.344 3.648 1.00 0.00 O ATOM 150 CB ALA A 11 2.786 -3.104 2.265 1.00 0.00 C ATOM 0 H ALA A 11 3.419 -3.187 -0.113 1.00 0.00 H new ATOM 0 HA ALA A 11 3.969 -1.316 1.885 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.653 -2.896 3.327 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.920 -2.740 1.713 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.886 -4.179 2.115 1.00 0.00 H new ATOM 156 N LEU A 12 5.976 -3.812 2.018 1.00 0.00 N ATOM 157 CA LEU A 12 7.196 -4.398 2.638 1.00 0.00 C ATOM 158 C LEU A 12 8.220 -3.330 3.049 1.00 0.00 C ATOM 159 O LEU A 12 8.795 -3.409 4.117 1.00 0.00 O ATOM 160 CB LEU A 12 7.850 -5.375 1.633 1.00 0.00 C ATOM 161 CG LEU A 12 6.925 -6.604 1.359 1.00 0.00 C ATOM 162 CD1 LEU A 12 6.141 -6.409 0.036 1.00 0.00 C ATOM 163 CD2 LEU A 12 7.796 -7.874 1.223 1.00 0.00 C ATOM 0 H LEU A 12 5.736 -4.226 1.117 1.00 0.00 H new ATOM 0 HA LEU A 12 6.889 -4.918 3.546 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.056 -4.855 0.697 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.808 -5.717 2.025 1.00 0.00 H new ATOM 0 HG LEU A 12 6.223 -6.702 2.187 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.502 -7.274 -0.139 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.526 -5.512 0.106 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.843 -6.303 -0.791 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.156 -8.735 1.032 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.494 -7.750 0.395 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.353 -8.034 2.146 1.00 0.00 H new ATOM 175 N LEU A 13 8.410 -2.365 2.183 1.00 0.00 N ATOM 176 CA LEU A 13 9.373 -1.267 2.448 1.00 0.00 C ATOM 177 C LEU A 13 8.750 -0.067 3.183 1.00 0.00 C ATOM 178 O LEU A 13 9.459 0.844 3.566 1.00 0.00 O ATOM 179 CB LEU A 13 9.987 -0.826 1.088 1.00 0.00 C ATOM 180 CG LEU A 13 8.948 -0.074 0.209 1.00 0.00 C ATOM 181 CD1 LEU A 13 9.450 1.363 -0.084 1.00 0.00 C ATOM 182 CD2 LEU A 13 8.756 -0.824 -1.131 1.00 0.00 C ATOM 0 H LEU A 13 7.926 -2.297 1.288 1.00 0.00 H new ATOM 0 HA LEU A 13 10.143 -1.645 3.120 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.847 -0.181 1.268 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.352 -1.702 0.552 1.00 0.00 H new ATOM 0 HG LEU A 13 7.999 -0.029 0.744 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.718 1.885 -0.700 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.583 1.900 0.855 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.402 1.315 -0.613 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.027 -0.294 -1.744 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.708 -0.873 -1.660 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.398 -1.834 -0.934 1.00 0.00 H new ATOM 194 N GLY A 14 7.451 -0.107 3.355 1.00 0.00 N ATOM 195 CA GLY A 14 6.718 0.996 4.058 1.00 0.00 C ATOM 196 C GLY A 14 5.682 1.694 3.171 1.00 0.00 C ATOM 197 O GLY A 14 5.292 2.809 3.463 1.00 0.00 O ATOM 0 H GLY A 14 6.856 -0.870 3.033 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.219 0.589 4.937 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.438 1.733 4.413 1.00 0.00 H new ATOM 201 N CYS A 15 5.264 1.030 2.122 1.00 0.00 N ATOM 202 CA CYS A 15 4.256 1.617 1.192 1.00 0.00 C ATOM 203 C CYS A 15 2.831 1.447 1.746 1.00 0.00 C ATOM 204 O CYS A 15 2.051 0.620 1.313 1.00 0.00 O ATOM 205 CB CYS A 15 4.474 0.916 -0.152 1.00 0.00 C ATOM 206 SG CYS A 15 6.077 1.226 -0.930 1.00 0.00 S ATOM 0 H CYS A 15 5.584 0.095 1.869 1.00 0.00 H new ATOM 0 HA CYS A 15 4.377 2.694 1.073 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.360 -0.158 -0.006 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.688 1.229 -0.839 1.00 0.00 H new ATOM 211 N SER A 16 2.575 2.285 2.721 1.00 0.00 N ATOM 212 CA SER A 16 1.269 2.345 3.446 1.00 0.00 C ATOM 213 C SER A 16 0.106 2.594 2.485 1.00 0.00 C ATOM 214 O SER A 16 0.102 3.565 1.756 1.00 0.00 O ATOM 215 CB SER A 16 1.316 3.478 4.471 1.00 0.00 C ATOM 216 OG SER A 16 2.421 3.155 5.304 1.00 0.00 O ATOM 0 H SER A 16 3.257 2.964 3.059 1.00 0.00 H new ATOM 0 HA SER A 16 1.109 1.385 3.938 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.452 4.446 3.988 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.390 3.535 5.043 1.00 0.00 H new ATOM 0 HG SER A 16 2.521 3.842 5.995 1.00 0.00 H new ATOM 222 N CYS A 17 -0.845 1.700 2.533 1.00 0.00 N ATOM 223 CA CYS A 17 -2.049 1.793 1.657 1.00 0.00 C ATOM 224 C CYS A 17 -2.898 3.051 1.910 1.00 0.00 C ATOM 225 O CYS A 17 -3.853 3.040 2.666 1.00 0.00 O ATOM 226 CB CYS A 17 -2.878 0.523 1.884 1.00 0.00 C ATOM 227 SG CYS A 17 -2.263 -0.976 1.088 1.00 0.00 S ATOM 0 H CYS A 17 -0.837 0.892 3.156 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.720 1.877 0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.941 0.341 2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.893 0.708 1.532 1.00 0.00 H new ATOM 232 N SER A 18 -2.499 4.106 1.249 1.00 0.00 N ATOM 233 CA SER A 18 -3.200 5.422 1.360 1.00 0.00 C ATOM 234 C SER A 18 -4.198 5.454 0.205 1.00 0.00 C ATOM 235 O SER A 18 -3.794 5.263 -0.925 1.00 0.00 O ATOM 236 CB SER A 18 -2.182 6.562 1.211 1.00 0.00 C ATOM 237 OG SER A 18 -1.187 6.272 2.182 1.00 0.00 O ATOM 0 H SER A 18 -1.696 4.111 0.620 1.00 0.00 H new ATOM 0 HA SER A 18 -3.696 5.543 2.323 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.761 6.591 0.206 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.643 7.533 1.391 1.00 0.00 H new ATOM 0 HG SER A 18 -0.490 6.960 2.151 1.00 0.00 H new ATOM 243 N ASN A 19 -5.452 5.686 0.514 1.00 0.00 N ATOM 244 CA ASN A 19 -6.552 5.747 -0.509 1.00 0.00 C ATOM 245 C ASN A 19 -6.458 4.557 -1.481 1.00 0.00 C ATOM 246 O ASN A 19 -6.602 4.680 -2.682 1.00 0.00 O ATOM 247 CB ASN A 19 -6.470 7.110 -1.288 1.00 0.00 C ATOM 248 CG ASN A 19 -5.127 7.351 -1.990 1.00 0.00 C ATOM 249 OD1 ASN A 19 -4.905 6.922 -3.104 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.204 8.033 -1.368 1.00 0.00 N ATOM 0 H ASN A 19 -5.772 5.842 1.470 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.514 5.686 -0.001 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.267 7.140 -2.031 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.655 7.927 -0.590 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.304 8.202 -1.818 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.382 8.397 -0.432 1.00 0.00 H new ATOM 257 N ARG A 20 -6.210 3.429 -0.866 1.00 0.00 N ATOM 258 CA ARG A 20 -6.066 2.116 -1.578 1.00 0.00 C ATOM 259 C ARG A 20 -4.966 2.165 -2.652 1.00 0.00 C ATOM 260 O ARG A 20 -5.070 1.586 -3.716 1.00 0.00 O ATOM 261 CB ARG A 20 -7.432 1.728 -2.217 1.00 0.00 C ATOM 262 CG ARG A 20 -8.337 1.032 -1.161 1.00 0.00 C ATOM 263 CD ARG A 20 -9.717 1.688 -1.186 1.00 0.00 C ATOM 264 NE ARG A 20 -9.613 3.062 -0.597 1.00 0.00 N ATOM 265 CZ ARG A 20 -9.493 3.259 0.694 1.00 0.00 C ATOM 266 NH1 ARG A 20 -9.462 2.251 1.524 1.00 0.00 N ATOM 267 NH2 ARG A 20 -9.407 4.488 1.120 1.00 0.00 N ATOM 0 H ARG A 20 -6.096 3.360 0.145 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.770 1.361 -0.850 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.928 2.619 -2.602 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.270 1.062 -3.064 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.421 -0.033 -1.379 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.895 1.120 -0.168 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.089 1.744 -2.209 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.430 1.088 -0.620 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.636 3.869 -1.220 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.531 1.297 1.170 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.368 2.418 2.526 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.434 5.261 0.455 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.313 4.676 2.118 1.00 0.00 H new ATOM 281 N VAL A 21 -3.940 2.896 -2.316 1.00 0.00 N ATOM 282 CA VAL A 21 -2.749 3.073 -3.204 1.00 0.00 C ATOM 283 C VAL A 21 -1.522 2.933 -2.291 1.00 0.00 C ATOM 284 O VAL A 21 -1.400 3.680 -1.339 1.00 0.00 O ATOM 285 CB VAL A 21 -2.791 4.482 -3.863 1.00 0.00 C ATOM 286 CG1 VAL A 21 -1.463 4.770 -4.611 1.00 0.00 C ATOM 287 CG2 VAL A 21 -3.942 4.526 -4.889 1.00 0.00 C ATOM 0 H VAL A 21 -3.874 3.397 -1.430 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.724 2.339 -4.010 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.939 5.228 -3.082 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.509 5.759 -5.066 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.633 4.733 -3.906 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.313 4.020 -5.388 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.977 5.511 -5.355 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.776 3.768 -5.655 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.888 4.330 -4.384 1.00 0.00 H new ATOM 297 N CYS A 22 -0.651 1.998 -2.590 1.00 0.00 N ATOM 298 CA CYS A 22 0.575 1.804 -1.745 1.00 0.00 C ATOM 299 C CYS A 22 1.348 3.142 -1.724 1.00 0.00 C ATOM 300 O CYS A 22 1.724 3.653 -2.762 1.00 0.00 O ATOM 301 CB CYS A 22 1.404 0.686 -2.368 1.00 0.00 C ATOM 302 SG CYS A 22 0.525 -0.733 -3.074 1.00 0.00 S ATOM 0 H CYS A 22 -0.734 1.360 -3.382 1.00 0.00 H new ATOM 0 HA CYS A 22 0.332 1.524 -0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.017 1.124 -3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.085 0.311 -1.605 1.00 0.00 H new ATOM 307 N TYR A 23 1.552 3.653 -0.535 1.00 0.00 N ATOM 308 CA TYR A 23 2.273 4.957 -0.343 1.00 0.00 C ATOM 309 C TYR A 23 3.327 4.997 0.777 1.00 0.00 C ATOM 310 O TYR A 23 3.020 4.713 1.917 1.00 0.00 O ATOM 311 CB TYR A 23 1.212 6.040 -0.064 1.00 0.00 C ATOM 312 CG TYR A 23 1.197 7.102 -1.164 1.00 0.00 C ATOM 313 CD1 TYR A 23 2.119 8.130 -1.160 1.00 0.00 C ATOM 314 CD2 TYR A 23 0.252 7.045 -2.168 1.00 0.00 C ATOM 315 CE1 TYR A 23 2.094 9.088 -2.148 1.00 0.00 C ATOM 316 CE2 TYR A 23 0.228 8.003 -3.155 1.00 0.00 C ATOM 317 CZ TYR A 23 1.147 9.032 -3.153 1.00 0.00 C ATOM 318 OH TYR A 23 1.124 9.992 -4.144 1.00 0.00 O ATOM 0 H TYR A 23 1.243 3.213 0.332 1.00 0.00 H new ATOM 0 HA TYR A 23 2.840 5.121 -1.260 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.228 5.577 0.010 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.416 6.512 0.897 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.863 8.183 -0.379 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.473 6.244 -2.179 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.819 9.888 -2.138 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.515 7.949 -3.937 1.00 0.00 H new ATOM 0 HH TYR A 23 0.395 9.799 -4.770 1.00 0.00 H new ATOM 328 N ASN A 24 4.533 5.358 0.415 1.00 0.00 N ATOM 329 CA ASN A 24 5.660 5.452 1.398 1.00 0.00 C ATOM 330 C ASN A 24 6.243 6.857 1.192 1.00 0.00 C ATOM 331 O ASN A 24 7.403 7.030 0.868 1.00 0.00 O ATOM 332 CB ASN A 24 6.720 4.362 1.086 1.00 0.00 C ATOM 333 CG ASN A 24 7.661 4.185 2.266 1.00 0.00 C ATOM 334 OD1 ASN A 24 8.368 3.098 2.283 1.00 0.00 O flip ATOM 335 ND2 ASN A 24 7.771 4.999 3.162 1.00 0.00 N flip ATOM 0 H ASN A 24 4.790 5.597 -0.543 1.00 0.00 H new ATOM 0 HA ASN A 24 5.337 5.296 2.427 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.224 3.417 0.863 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.288 4.641 0.199 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.214 5.853 3.146 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.421 4.828 3.930 1.00 0.00 H new ATOM 342 N GLY A 25 5.387 7.830 1.395 1.00 0.00 N ATOM 343 CA GLY A 25 5.759 9.256 1.236 1.00 0.00 C ATOM 344 C GLY A 25 5.508 9.617 -0.238 1.00 0.00 C ATOM 345 O GLY A 25 5.030 10.686 -0.563 1.00 0.00 O ATOM 0 H GLY A 25 4.417 7.681 1.673 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.164 9.887 1.896 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.804 9.415 1.501 1.00 0.00 H new ATOM 349 N ILE A 26 5.858 8.671 -1.073 1.00 0.00 N ATOM 350 CA ILE A 26 5.712 8.769 -2.552 1.00 0.00 C ATOM 351 C ILE A 26 5.224 7.355 -2.941 1.00 0.00 C ATOM 352 O ILE A 26 5.625 6.397 -2.303 1.00 0.00 O ATOM 353 CB ILE A 26 7.114 9.136 -3.150 1.00 0.00 C ATOM 354 CG1 ILE A 26 6.943 9.954 -4.462 1.00 0.00 C ATOM 355 CG2 ILE A 26 7.982 7.881 -3.427 1.00 0.00 C ATOM 356 CD1 ILE A 26 8.088 10.970 -4.600 1.00 0.00 C ATOM 0 H ILE A 26 6.262 7.786 -0.766 1.00 0.00 H new ATOM 0 HA ILE A 26 5.023 9.530 -2.919 1.00 0.00 H new ATOM 0 HB ILE A 26 7.632 9.739 -2.404 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.936 9.283 -5.321 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.984 10.473 -4.455 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.943 8.187 -3.840 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.144 7.338 -2.496 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.470 7.235 -4.140 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.961 11.539 -5.521 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.075 11.651 -3.749 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.041 10.442 -4.628 1.00 0.00 H new ATOM 368 N PRO A 27 4.390 7.224 -3.948 1.00 0.00 N ATOM 369 CA PRO A 27 3.693 5.945 -4.227 1.00 0.00 C ATOM 370 C PRO A 27 4.689 4.845 -4.608 1.00 0.00 C ATOM 371 O PRO A 27 5.868 5.086 -4.785 1.00 0.00 O ATOM 372 CB PRO A 27 2.714 6.243 -5.339 1.00 0.00 C ATOM 373 CG PRO A 27 3.140 7.541 -5.943 1.00 0.00 C ATOM 374 CD PRO A 27 4.022 8.271 -4.933 1.00 0.00 C ATOM 0 HA PRO A 27 3.171 5.568 -3.347 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.720 5.448 -6.084 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.697 6.310 -4.953 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.687 7.368 -6.870 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.270 8.147 -6.195 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.905 8.697 -5.410 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.487 9.094 -4.459 1.00 0.00 H new ATOM 382 N CYS A 28 4.150 3.665 -4.721 1.00 0.00 N ATOM 383 CA CYS A 28 4.959 2.461 -5.086 1.00 0.00 C ATOM 384 C CYS A 28 4.116 1.588 -6.020 1.00 0.00 C ATOM 385 O CYS A 28 4.339 0.398 -6.134 1.00 0.00 O ATOM 386 CB CYS A 28 5.316 1.691 -3.795 1.00 0.00 C ATOM 387 SG CYS A 28 5.718 2.652 -2.316 1.00 0.00 S ATOM 0 H CYS A 28 3.159 3.476 -4.573 1.00 0.00 H new ATOM 0 HA CYS A 28 5.883 2.744 -5.590 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.477 1.040 -3.552 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.167 1.046 -4.015 1.00 0.00 H new ATOM 392 N ALA A 29 3.166 2.222 -6.666 1.00 0.00 N ATOM 393 CA ALA A 29 2.246 1.520 -7.615 1.00 0.00 C ATOM 394 C ALA A 29 1.414 0.487 -6.835 1.00 0.00 C ATOM 395 O ALA A 29 1.524 0.407 -5.626 1.00 0.00 O ATOM 396 CB ALA A 29 3.079 0.824 -8.721 1.00 0.00 C ATOM 0 H ALA A 29 2.987 3.222 -6.572 1.00 0.00 H new ATOM 0 HA ALA A 29 1.573 2.237 -8.085 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.410 0.312 -9.413 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.660 1.570 -9.263 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.754 0.099 -8.266 1.00 0.00 H new ATOM 402 N GLU A 30 0.614 -0.264 -7.551 1.00 0.00 N ATOM 403 CA GLU A 30 -0.270 -1.322 -6.952 1.00 0.00 C ATOM 404 C GLU A 30 -1.345 -0.673 -6.062 1.00 0.00 C ATOM 405 O GLU A 30 -1.078 0.272 -5.345 1.00 0.00 O ATOM 406 CB GLU A 30 0.591 -2.327 -6.108 1.00 0.00 C ATOM 407 CG GLU A 30 -0.289 -3.491 -5.577 1.00 0.00 C ATOM 408 CD GLU A 30 -0.875 -4.300 -6.747 1.00 0.00 C ATOM 409 OE1 GLU A 30 -0.111 -5.061 -7.321 1.00 0.00 O ATOM 410 OE2 GLU A 30 -2.053 -4.108 -7.004 1.00 0.00 O ATOM 0 H GLU A 30 0.533 -0.186 -8.565 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.762 -1.867 -7.758 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.399 -2.726 -6.721 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.054 -1.804 -5.272 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.307 -4.143 -4.938 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.096 -3.093 -4.962 1.00 0.00 H new TER 417 GLU A 30