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 Set 1.1: A 18 SER OG : rot 16:sc= 0.123! USER MOD Set 1.2: A 19 ASN : amide:sc= -2.58 X(o=-2.5,f=-2.5) USER MOD Single : A 1 SER N :NH3+ 180:sc= -0.55 (180deg=-0.55) 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 180:sc= -0.297 USER MOD Single : A 10 THR OG1 : rot -103:sc= 0.0864 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc=-0.00348 USER MOD Single : A 24 ASN :FLIP amide:sc= -1.92 F(o=-4.8!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.658 -0.895 -6.352 1.00 0.00 N ATOM 2 CA SER A 1 -3.707 -0.355 -5.435 1.00 0.00 C ATOM 3 C SER A 1 -4.209 -1.431 -4.467 1.00 0.00 C ATOM 4 O SER A 1 -4.205 -2.609 -4.767 1.00 0.00 O ATOM 5 CB SER A 1 -4.876 0.171 -6.283 1.00 0.00 C ATOM 6 OG SER A 1 -4.454 1.472 -6.670 1.00 0.00 O ATOM 0 H3 SER A 1 -2.338 -0.143 -6.995 1.00 0.00 H new ATOM 0 HA SER A 1 -3.276 0.450 -4.840 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.060 -0.464 -7.149 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.803 0.205 -5.710 1.00 0.00 H new ATOM 0 HG SER A 1 -5.147 1.889 -7.224 1.00 0.00 H new ATOM 12 N CYS A 2 -4.626 -0.950 -3.326 1.00 0.00 N ATOM 13 CA CYS A 2 -5.160 -1.802 -2.228 1.00 0.00 C ATOM 14 C CYS A 2 -6.697 -1.666 -2.165 1.00 0.00 C ATOM 15 O CYS A 2 -7.272 -1.644 -1.093 1.00 0.00 O ATOM 16 CB CYS A 2 -4.510 -1.328 -0.918 1.00 0.00 C ATOM 17 SG CYS A 2 -2.863 -0.585 -0.968 1.00 0.00 S ATOM 0 H CYS A 2 -4.616 0.045 -3.104 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.928 -2.854 -2.397 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.183 -0.602 -0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.463 -2.185 -0.246 1.00 0.00 H new ATOM 22 N VAL A 3 -7.290 -1.589 -3.331 1.00 0.00 N ATOM 23 CA VAL A 3 -8.784 -1.445 -3.525 1.00 0.00 C ATOM 24 C VAL A 3 -9.642 -1.999 -2.388 1.00 0.00 C ATOM 25 O VAL A 3 -10.467 -1.304 -1.827 1.00 0.00 O ATOM 26 CB VAL A 3 -9.184 -2.153 -4.833 1.00 0.00 C ATOM 27 CG1 VAL A 3 -10.665 -1.839 -5.172 1.00 0.00 C ATOM 28 CG2 VAL A 3 -8.282 -1.631 -5.947 1.00 0.00 C ATOM 0 H VAL A 3 -6.775 -1.621 -4.211 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.978 -0.373 -3.552 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.073 -3.232 -4.726 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.941 -2.343 -6.098 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.306 -2.190 -4.363 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.790 -0.763 -5.293 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.545 -2.118 -6.886 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.414 -0.554 -6.047 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.242 -1.848 -5.705 1.00 0.00 H new ATOM 38 N TYR A 4 -9.406 -3.247 -2.103 1.00 0.00 N ATOM 39 CA TYR A 4 -10.149 -3.943 -1.020 1.00 0.00 C ATOM 40 C TYR A 4 -9.041 -4.482 -0.127 1.00 0.00 C ATOM 41 O TYR A 4 -8.954 -4.188 1.048 1.00 0.00 O ATOM 42 CB TYR A 4 -10.971 -5.069 -1.640 1.00 0.00 C ATOM 43 CG TYR A 4 -12.390 -4.570 -1.957 1.00 0.00 C ATOM 44 CD1 TYR A 4 -13.297 -4.343 -0.939 1.00 0.00 C ATOM 45 CD2 TYR A 4 -12.780 -4.342 -3.263 1.00 0.00 C ATOM 46 CE1 TYR A 4 -14.570 -3.894 -1.223 1.00 0.00 C ATOM 47 CE2 TYR A 4 -14.053 -3.894 -3.546 1.00 0.00 C ATOM 48 CZ TYR A 4 -14.956 -3.667 -2.528 1.00 0.00 C ATOM 49 OH TYR A 4 -16.230 -3.218 -2.810 1.00 0.00 O ATOM 0 H TYR A 4 -8.716 -3.824 -2.584 1.00 0.00 H new ATOM 0 HA TYR A 4 -10.845 -3.313 -0.466 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.489 -5.423 -2.551 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.019 -5.915 -0.955 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.007 -4.518 0.086 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -12.082 -4.516 -4.069 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.269 -3.719 -0.419 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -14.345 -3.720 -4.571 1.00 0.00 H new ATOM 0 HH TYR A 4 -16.332 -3.110 -3.779 1.00 0.00 H new ATOM 59 N ILE A 5 -8.227 -5.272 -0.773 1.00 0.00 N ATOM 60 CA ILE A 5 -7.064 -5.919 -0.135 1.00 0.00 C ATOM 61 C ILE A 5 -6.027 -4.836 0.210 1.00 0.00 C ATOM 62 O ILE A 5 -6.029 -3.809 -0.430 1.00 0.00 O ATOM 63 CB ILE A 5 -6.460 -6.934 -1.120 1.00 0.00 C ATOM 64 CG1 ILE A 5 -6.338 -6.319 -2.553 1.00 0.00 C ATOM 65 CG2 ILE A 5 -7.348 -8.192 -1.156 1.00 0.00 C ATOM 66 CD1 ILE A 5 -5.204 -7.009 -3.329 1.00 0.00 C ATOM 0 H ILE A 5 -8.334 -5.499 -1.762 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.363 -6.437 0.776 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.458 -7.200 -0.784 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.280 -6.436 -3.089 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.142 -5.249 -2.483 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.925 -8.916 -1.853 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.396 -8.632 -0.160 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.352 -7.919 -1.481 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.127 -6.574 -4.325 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.262 -6.869 -2.798 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.417 -8.075 -3.414 1.00 0.00 H new ATOM 78 N PRO A 6 -5.179 -5.059 1.183 1.00 0.00 N ATOM 79 CA PRO A 6 -3.920 -4.275 1.363 1.00 0.00 C ATOM 80 C PRO A 6 -3.021 -4.360 0.110 1.00 0.00 C ATOM 81 O PRO A 6 -3.401 -4.929 -0.897 1.00 0.00 O ATOM 82 CB PRO A 6 -3.250 -4.856 2.610 1.00 0.00 C ATOM 83 CG PRO A 6 -4.038 -6.113 2.999 1.00 0.00 C ATOM 84 CD PRO A 6 -5.368 -6.097 2.222 1.00 0.00 C ATOM 0 HA PRO A 6 -4.117 -3.211 1.493 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.207 -5.102 2.408 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.255 -4.131 3.424 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.467 -7.010 2.760 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.224 -6.130 4.073 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.579 -7.069 1.777 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.206 -5.856 2.876 1.00 0.00 H new ATOM 92 N CYS A 7 -1.850 -3.788 0.217 1.00 0.00 N ATOM 93 CA CYS A 7 -0.890 -3.802 -0.932 1.00 0.00 C ATOM 94 C CYS A 7 -0.180 -5.158 -1.021 1.00 0.00 C ATOM 95 O CYS A 7 -0.148 -5.769 -2.070 1.00 0.00 O ATOM 96 CB CYS A 7 0.153 -2.687 -0.744 1.00 0.00 C ATOM 97 SG CYS A 7 1.246 -2.361 -2.148 1.00 0.00 S ATOM 0 H CYS A 7 -1.514 -3.310 1.053 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.445 -3.635 -1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.374 -1.764 -0.500 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.771 -2.939 0.118 1.00 0.00 H new ATOM 102 N THR A 8 0.360 -5.561 0.106 1.00 0.00 N ATOM 103 CA THR A 8 1.107 -6.858 0.266 1.00 0.00 C ATOM 104 C THR A 8 2.032 -7.207 -0.888 1.00 0.00 C ATOM 105 O THR A 8 2.210 -8.358 -1.243 1.00 0.00 O ATOM 106 CB THR A 8 0.095 -8.008 0.462 1.00 0.00 C ATOM 107 OG1 THR A 8 -0.732 -8.032 -0.694 1.00 0.00 O ATOM 108 CG2 THR A 8 -0.830 -7.654 1.596 1.00 0.00 C ATOM 0 H THR A 8 0.311 -5.016 0.967 1.00 0.00 H new ATOM 0 HA THR A 8 1.748 -6.725 1.138 1.00 0.00 H new ATOM 0 HB THR A 8 0.621 -8.945 0.644 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.391 -8.753 -0.610 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.549 -8.459 1.744 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.250 -7.514 2.508 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.361 -6.732 1.358 1.00 0.00 H new ATOM 116 N VAL A 9 2.595 -6.168 -1.430 1.00 0.00 N ATOM 117 CA VAL A 9 3.531 -6.339 -2.574 1.00 0.00 C ATOM 118 C VAL A 9 4.644 -5.286 -2.495 1.00 0.00 C ATOM 119 O VAL A 9 5.780 -5.568 -2.822 1.00 0.00 O ATOM 120 CB VAL A 9 2.721 -6.203 -3.897 1.00 0.00 C ATOM 121 CG1 VAL A 9 3.666 -6.042 -5.118 1.00 0.00 C ATOM 122 CG2 VAL A 9 1.866 -7.483 -4.105 1.00 0.00 C ATOM 0 H VAL A 9 2.448 -5.204 -1.130 1.00 0.00 H new ATOM 0 HA VAL A 9 4.000 -7.322 -2.542 1.00 0.00 H new ATOM 0 HB VAL A 9 2.088 -5.319 -3.819 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.073 -5.949 -6.028 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.276 -5.148 -4.990 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.313 -6.916 -5.195 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.296 -7.394 -5.030 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.521 -8.352 -4.165 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.180 -7.602 -3.267 1.00 0.00 H new ATOM 132 N THR A 10 4.267 -4.109 -2.067 1.00 0.00 N ATOM 133 CA THR A 10 5.239 -2.975 -1.932 1.00 0.00 C ATOM 134 C THR A 10 5.283 -2.503 -0.471 1.00 0.00 C ATOM 135 O THR A 10 6.186 -1.790 -0.082 1.00 0.00 O ATOM 136 CB THR A 10 4.804 -1.812 -2.879 1.00 0.00 C ATOM 137 OG1 THR A 10 3.748 -1.124 -2.228 1.00 0.00 O ATOM 138 CG2 THR A 10 4.166 -2.310 -4.197 1.00 0.00 C ATOM 0 H THR A 10 3.310 -3.879 -1.800 1.00 0.00 H new ATOM 0 HA THR A 10 6.239 -3.304 -2.216 1.00 0.00 H new ATOM 0 HB THR A 10 5.695 -1.222 -3.095 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.893 -1.378 -2.634 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.885 -1.454 -4.811 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.884 -2.926 -4.739 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.279 -2.901 -3.971 1.00 0.00 H new ATOM 146 N ALA A 11 4.303 -2.913 0.298 1.00 0.00 N ATOM 147 CA ALA A 11 4.228 -2.532 1.738 1.00 0.00 C ATOM 148 C ALA A 11 5.510 -2.913 2.506 1.00 0.00 C ATOM 149 O ALA A 11 5.768 -2.388 3.571 1.00 0.00 O ATOM 150 CB ALA A 11 3.018 -3.235 2.368 1.00 0.00 C ATOM 0 H ALA A 11 3.538 -3.508 -0.022 1.00 0.00 H new ATOM 0 HA ALA A 11 4.123 -1.449 1.802 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.949 -2.966 3.422 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.108 -2.924 1.854 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.136 -4.315 2.276 1.00 0.00 H new ATOM 156 N LEU A 12 6.266 -3.820 1.931 1.00 0.00 N ATOM 157 CA LEU A 12 7.540 -4.299 2.541 1.00 0.00 C ATOM 158 C LEU A 12 8.539 -3.167 2.825 1.00 0.00 C ATOM 159 O LEU A 12 9.264 -3.224 3.800 1.00 0.00 O ATOM 160 CB LEU A 12 8.191 -5.339 1.591 1.00 0.00 C ATOM 161 CG LEU A 12 8.458 -4.736 0.172 1.00 0.00 C ATOM 162 CD1 LEU A 12 9.952 -4.362 0.023 1.00 0.00 C ATOM 163 CD2 LEU A 12 8.097 -5.781 -0.901 1.00 0.00 C ATOM 0 H LEU A 12 6.042 -4.258 1.038 1.00 0.00 H new ATOM 0 HA LEU A 12 7.292 -4.745 3.504 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.130 -5.688 2.021 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.539 -6.208 1.501 1.00 0.00 H new ATOM 0 HG LEU A 12 7.848 -3.841 0.048 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.125 -3.944 -0.968 1.00 0.00 H new ATOM 0 HD12 LEU A 12 10.220 -3.625 0.780 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.565 -5.254 0.152 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.282 -5.364 -1.891 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.710 -6.672 -0.762 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.044 -6.047 -0.810 1.00 0.00 H new ATOM 175 N LEU A 13 8.545 -2.175 1.969 1.00 0.00 N ATOM 176 CA LEU A 13 9.462 -1.022 2.131 1.00 0.00 C ATOM 177 C LEU A 13 8.817 0.082 2.985 1.00 0.00 C ATOM 178 O LEU A 13 9.456 1.063 3.314 1.00 0.00 O ATOM 179 CB LEU A 13 9.838 -0.485 0.719 1.00 0.00 C ATOM 180 CG LEU A 13 8.600 0.129 0.004 1.00 0.00 C ATOM 181 CD1 LEU A 13 8.776 1.659 -0.162 1.00 0.00 C ATOM 182 CD2 LEU A 13 8.431 -0.509 -1.396 1.00 0.00 C ATOM 0 H LEU A 13 7.938 -2.122 1.151 1.00 0.00 H new ATOM 0 HA LEU A 13 10.363 -1.344 2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.620 0.269 0.810 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.245 -1.296 0.115 1.00 0.00 H new ATOM 0 HG LEU A 13 7.718 -0.070 0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.902 2.073 -0.664 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.884 2.121 0.819 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.666 1.860 -0.758 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.563 -0.075 -1.891 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.323 -0.318 -1.993 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.289 -1.585 -1.291 1.00 0.00 H new ATOM 194 N GLY A 14 7.565 -0.131 3.310 1.00 0.00 N ATOM 195 CA GLY A 14 6.778 0.833 4.139 1.00 0.00 C ATOM 196 C GLY A 14 5.726 1.562 3.302 1.00 0.00 C ATOM 197 O GLY A 14 5.362 2.678 3.626 1.00 0.00 O ATOM 0 H GLY A 14 7.041 -0.959 3.026 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.290 0.299 4.955 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.452 1.560 4.592 1.00 0.00 H new ATOM 201 N CYS A 15 5.265 0.920 2.257 1.00 0.00 N ATOM 202 CA CYS A 15 4.236 1.565 1.388 1.00 0.00 C ATOM 203 C CYS A 15 2.809 1.389 1.943 1.00 0.00 C ATOM 204 O CYS A 15 2.044 0.536 1.533 1.00 0.00 O ATOM 205 CB CYS A 15 4.359 0.973 -0.039 1.00 0.00 C ATOM 206 SG CYS A 15 4.034 2.199 -1.331 1.00 0.00 S ATOM 0 H CYS A 15 5.555 -0.015 1.971 1.00 0.00 H new ATOM 0 HA CYS A 15 4.418 2.639 1.363 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.361 0.565 -0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.660 0.144 -0.146 1.00 0.00 H new ATOM 211 N SER A 16 2.527 2.251 2.888 1.00 0.00 N ATOM 212 CA SER A 16 1.209 2.300 3.594 1.00 0.00 C ATOM 213 C SER A 16 0.059 2.561 2.615 1.00 0.00 C ATOM 214 O SER A 16 0.057 3.544 1.901 1.00 0.00 O ATOM 215 CB SER A 16 1.238 3.421 4.629 1.00 0.00 C ATOM 216 OG SER A 16 2.314 3.080 5.490 1.00 0.00 O ATOM 0 H SER A 16 3.189 2.955 3.213 1.00 0.00 H new ATOM 0 HA SER A 16 1.043 1.335 4.073 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.398 4.391 4.159 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.297 3.482 5.175 1.00 0.00 H new ATOM 0 HG SER A 16 2.401 3.760 6.190 1.00 0.00 H new ATOM 222 N CYS A 17 -0.887 1.662 2.632 1.00 0.00 N ATOM 223 CA CYS A 17 -2.077 1.763 1.736 1.00 0.00 C ATOM 224 C CYS A 17 -3.002 2.952 2.051 1.00 0.00 C ATOM 225 O CYS A 17 -3.978 2.823 2.767 1.00 0.00 O ATOM 226 CB CYS A 17 -2.854 0.445 1.839 1.00 0.00 C ATOM 227 SG CYS A 17 -2.193 -0.951 0.900 1.00 0.00 S ATOM 0 H CYS A 17 -0.886 0.844 3.242 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.716 1.943 0.723 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.903 0.158 2.889 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.877 0.625 1.510 1.00 0.00 H new ATOM 232 N SER A 18 -2.654 4.084 1.495 1.00 0.00 N ATOM 233 CA SER A 18 -3.458 5.327 1.700 1.00 0.00 C ATOM 234 C SER A 18 -4.389 5.419 0.485 1.00 0.00 C ATOM 235 O SER A 18 -3.929 5.247 -0.625 1.00 0.00 O ATOM 236 CB SER A 18 -2.506 6.546 1.768 1.00 0.00 C ATOM 237 OG SER A 18 -1.886 6.626 0.493 1.00 0.00 O ATOM 0 H SER A 18 -1.835 4.201 0.899 1.00 0.00 H new ATOM 0 HA SER A 18 -4.030 5.311 2.628 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.056 7.460 1.993 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.764 6.419 2.556 1.00 0.00 H new ATOM 0 HG SER A 18 -2.386 6.079 -0.149 1.00 0.00 H new ATOM 243 N ASN A 19 -5.653 5.675 0.729 1.00 0.00 N ATOM 244 CA ASN A 19 -6.687 5.792 -0.356 1.00 0.00 C ATOM 245 C ASN A 19 -6.551 4.638 -1.364 1.00 0.00 C ATOM 246 O ASN A 19 -6.642 4.802 -2.566 1.00 0.00 O ATOM 247 CB ASN A 19 -6.537 7.179 -1.079 1.00 0.00 C ATOM 248 CG ASN A 19 -5.137 7.434 -1.651 1.00 0.00 C ATOM 249 OD1 ASN A 19 -4.827 7.059 -2.765 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.263 8.068 -0.921 1.00 0.00 N ATOM 0 H ASN A 19 -6.025 5.813 1.669 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.679 5.730 0.092 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.265 7.236 -1.888 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.781 7.973 -0.374 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.327 8.246 -1.286 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.515 8.386 0.015 1.00 0.00 H new ATOM 257 N ARG A 20 -6.332 3.487 -0.780 1.00 0.00 N ATOM 258 CA ARG A 20 -6.159 2.202 -1.534 1.00 0.00 C ATOM 259 C ARG A 20 -5.028 2.281 -2.574 1.00 0.00 C ATOM 260 O ARG A 20 -5.116 1.762 -3.670 1.00 0.00 O ATOM 261 CB ARG A 20 -7.504 1.833 -2.224 1.00 0.00 C ATOM 262 CG ARG A 20 -8.436 1.120 -1.207 1.00 0.00 C ATOM 263 CD ARG A 20 -9.823 1.767 -1.267 1.00 0.00 C ATOM 264 NE ARG A 20 -9.741 3.135 -0.660 1.00 0.00 N ATOM 265 CZ ARG A 20 -9.674 3.311 0.638 1.00 0.00 C ATOM 266 NH1 ARG A 20 -9.679 2.289 1.451 1.00 0.00 N ATOM 267 NH2 ARG A 20 -9.604 4.533 1.087 1.00 0.00 N ATOM 0 H ARG A 20 -6.263 3.380 0.232 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.876 1.427 -0.822 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.987 2.733 -2.606 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.319 1.183 -3.079 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.505 0.057 -1.440 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.026 1.200 -0.200 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.166 1.832 -2.300 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.548 1.157 -0.728 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.737 3.951 -1.273 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.735 1.341 1.078 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.626 2.439 2.459 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.603 5.317 0.434 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.551 4.705 2.091 1.00 0.00 H new ATOM 281 N VAL A 21 -3.992 2.968 -2.175 1.00 0.00 N ATOM 282 CA VAL A 21 -2.779 3.156 -3.029 1.00 0.00 C ATOM 283 C VAL A 21 -1.562 2.946 -2.120 1.00 0.00 C ATOM 284 O VAL A 21 -1.456 3.613 -1.107 1.00 0.00 O ATOM 285 CB VAL A 21 -2.765 4.588 -3.630 1.00 0.00 C ATOM 286 CG1 VAL A 21 -1.399 4.877 -4.308 1.00 0.00 C ATOM 287 CG2 VAL A 21 -3.857 4.680 -4.713 1.00 0.00 C ATOM 0 H VAL A 21 -3.933 3.422 -1.263 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.770 2.451 -3.860 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.938 5.307 -2.829 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.405 5.884 -4.724 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.602 4.794 -3.569 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.230 4.155 -5.107 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.859 5.681 -5.144 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.656 3.948 -5.496 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.830 4.476 -4.267 1.00 0.00 H new ATOM 297 N CYS A 22 -0.683 2.043 -2.490 1.00 0.00 N ATOM 298 CA CYS A 22 0.535 1.792 -1.650 1.00 0.00 C ATOM 299 C CYS A 22 1.288 3.140 -1.601 1.00 0.00 C ATOM 300 O CYS A 22 1.639 3.677 -2.634 1.00 0.00 O ATOM 301 CB CYS A 22 1.374 0.694 -2.326 1.00 0.00 C ATOM 302 SG CYS A 22 0.508 -0.716 -3.066 1.00 0.00 S ATOM 0 H CYS A 22 -0.755 1.472 -3.332 1.00 0.00 H new ATOM 0 HA CYS A 22 0.304 1.452 -0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.971 1.165 -3.107 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.071 0.304 -1.584 1.00 0.00 H new ATOM 307 N TYR A 23 1.503 3.640 -0.406 1.00 0.00 N ATOM 308 CA TYR A 23 2.210 4.954 -0.221 1.00 0.00 C ATOM 309 C TYR A 23 3.288 5.029 0.875 1.00 0.00 C ATOM 310 O TYR A 23 3.071 4.594 1.986 1.00 0.00 O ATOM 311 CB TYR A 23 1.137 6.014 0.070 1.00 0.00 C ATOM 312 CG TYR A 23 1.151 7.107 -0.997 1.00 0.00 C ATOM 313 CD1 TYR A 23 2.143 8.066 -1.003 1.00 0.00 C ATOM 314 CD2 TYR A 23 0.167 7.147 -1.964 1.00 0.00 C ATOM 315 CE1 TYR A 23 2.149 9.051 -1.964 1.00 0.00 C ATOM 316 CE2 TYR A 23 0.173 8.131 -2.925 1.00 0.00 C ATOM 317 CZ TYR A 23 1.165 9.092 -2.932 1.00 0.00 C ATOM 318 OH TYR A 23 1.173 10.081 -3.894 1.00 0.00 O ATOM 0 H TYR A 23 1.215 3.189 0.462 1.00 0.00 H new ATOM 0 HA TYR A 23 2.766 5.114 -1.145 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.154 5.544 0.102 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.312 6.455 1.051 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.918 8.044 -0.251 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.613 6.400 -1.966 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.929 9.798 -1.961 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.601 8.152 -3.677 1.00 0.00 H new ATOM 0 HH TYR A 23 0.409 9.958 -4.496 1.00 0.00 H new ATOM 328 N ASN A 24 4.413 5.596 0.520 1.00 0.00 N ATOM 329 CA ASN A 24 5.556 5.753 1.477 1.00 0.00 C ATOM 330 C ASN A 24 6.170 7.121 1.147 1.00 0.00 C ATOM 331 O ASN A 24 7.325 7.234 0.785 1.00 0.00 O ATOM 332 CB ASN A 24 6.583 4.610 1.252 1.00 0.00 C ATOM 333 CG ASN A 24 7.489 4.462 2.463 1.00 0.00 C ATOM 334 OD1 ASN A 24 8.166 3.360 2.553 1.00 0.00 O flip ATOM 335 ND2 ASN A 24 7.600 5.316 3.322 1.00 0.00 N flip ATOM 0 H ASN A 24 4.593 5.966 -0.413 1.00 0.00 H new ATOM 0 HA ASN A 24 5.244 5.700 2.520 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.058 3.673 1.067 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.182 4.821 0.366 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.067 6.183 3.251 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.226 5.165 4.113 1.00 0.00 H new ATOM 342 N GLY A 25 5.345 8.132 1.292 1.00 0.00 N ATOM 343 CA GLY A 25 5.752 9.531 1.012 1.00 0.00 C ATOM 344 C GLY A 25 5.527 9.798 -0.488 1.00 0.00 C ATOM 345 O GLY A 25 5.190 10.891 -0.902 1.00 0.00 O ATOM 0 H GLY A 25 4.379 8.033 1.603 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.168 10.226 1.615 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.799 9.683 1.274 1.00 0.00 H new ATOM 349 N ILE A 26 5.734 8.749 -1.239 1.00 0.00 N ATOM 350 CA ILE A 26 5.584 8.725 -2.719 1.00 0.00 C ATOM 351 C ILE A 26 5.157 7.263 -3.007 1.00 0.00 C ATOM 352 O ILE A 26 5.619 6.366 -2.324 1.00 0.00 O ATOM 353 CB ILE A 26 6.968 9.105 -3.353 1.00 0.00 C ATOM 354 CG1 ILE A 26 6.755 9.785 -4.735 1.00 0.00 C ATOM 355 CG2 ILE A 26 7.890 7.874 -3.515 1.00 0.00 C ATOM 356 CD1 ILE A 26 7.904 10.766 -5.019 1.00 0.00 C ATOM 0 H ILE A 26 6.020 7.849 -0.853 1.00 0.00 H new ATOM 0 HA ILE A 26 4.860 9.426 -3.134 1.00 0.00 H new ATOM 0 HB ILE A 26 7.457 9.800 -2.671 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.709 9.029 -5.519 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.802 10.314 -4.746 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.837 8.184 -3.957 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.075 7.427 -2.538 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.409 7.142 -4.164 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.748 11.238 -5.989 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.930 11.531 -4.243 1.00 0.00 H new ATOM 0 HD13 ILE A 26 8.850 10.225 -5.027 1.00 0.00 H new ATOM 368 N PRO A 27 4.306 7.035 -3.979 1.00 0.00 N ATOM 369 CA PRO A 27 3.677 5.707 -4.186 1.00 0.00 C ATOM 370 C PRO A 27 4.704 4.636 -4.590 1.00 0.00 C ATOM 371 O PRO A 27 5.875 4.922 -4.756 1.00 0.00 O ATOM 372 CB PRO A 27 2.618 5.924 -5.248 1.00 0.00 C ATOM 373 CG PRO A 27 2.924 7.231 -5.908 1.00 0.00 C ATOM 374 CD PRO A 27 3.847 8.021 -4.989 1.00 0.00 C ATOM 0 HA PRO A 27 3.238 5.325 -3.265 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.629 5.112 -5.976 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.623 5.940 -4.803 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.399 7.067 -6.875 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.005 7.787 -6.095 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.687 8.444 -5.540 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.322 8.853 -4.520 1.00 0.00 H new ATOM 382 N CYS A 28 4.214 3.433 -4.735 1.00 0.00 N ATOM 383 CA CYS A 28 5.086 2.276 -5.128 1.00 0.00 C ATOM 384 C CYS A 28 4.308 1.367 -6.091 1.00 0.00 C ATOM 385 O CYS A 28 4.578 0.185 -6.192 1.00 0.00 O ATOM 386 CB CYS A 28 5.493 1.500 -3.847 1.00 0.00 C ATOM 387 SG CYS A 28 5.757 2.476 -2.345 1.00 0.00 S ATOM 0 H CYS A 28 3.232 3.195 -4.597 1.00 0.00 H new ATOM 0 HA CYS A 28 5.987 2.627 -5.631 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.720 0.760 -3.639 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.410 0.951 -4.060 1.00 0.00 H new ATOM 392 N ALA A 29 3.364 1.973 -6.772 1.00 0.00 N ATOM 393 CA ALA A 29 2.489 1.264 -7.763 1.00 0.00 C ATOM 394 C ALA A 29 1.536 0.287 -7.059 1.00 0.00 C ATOM 395 O ALA A 29 1.703 -0.010 -5.891 1.00 0.00 O ATOM 396 CB ALA A 29 3.369 0.489 -8.782 1.00 0.00 C ATOM 0 H ALA A 29 3.157 2.967 -6.678 1.00 0.00 H new ATOM 0 HA ALA A 29 1.892 2.011 -8.286 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.729 -0.024 -9.499 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.017 1.189 -9.310 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.980 -0.242 -8.253 1.00 0.00 H new ATOM 402 N GLU A 30 0.563 -0.172 -7.810 1.00 0.00 N ATOM 403 CA GLU A 30 -0.474 -1.136 -7.311 1.00 0.00 C ATOM 404 C GLU A 30 -1.419 -0.475 -6.296 1.00 0.00 C ATOM 405 O GLU A 30 -1.018 0.370 -5.517 1.00 0.00 O ATOM 406 CB GLU A 30 0.217 -2.360 -6.644 1.00 0.00 C ATOM 407 CG GLU A 30 -0.768 -3.557 -6.595 1.00 0.00 C ATOM 408 CD GLU A 30 -0.529 -4.371 -5.311 1.00 0.00 C ATOM 409 OE1 GLU A 30 -0.910 -3.867 -4.266 1.00 0.00 O ATOM 410 OE2 GLU A 30 0.020 -5.452 -5.444 1.00 0.00 O ATOM 0 H GLU A 30 0.440 0.093 -8.787 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.063 -1.460 -8.169 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.110 -2.635 -7.205 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.540 -2.102 -5.636 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.796 -3.196 -6.623 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.629 -4.191 -7.471 1.00 0.00 H new TER 417 GLU A 30