USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 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 18:sc= 0.24 USER MOD Set 1.2: A 19 ASN : amide:sc= -2.66 X(o=-2.4,f=-2.6) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) 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= -0.168 USER MOD Single : A 10 THR OG1 : rot 32:sc= -0.568 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.0466 USER MOD Single : A 24 ASN : amide:sc= -3.75! K(o=-3.7!,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.429 -0.957 -6.645 1.00 0.00 N ATOM 2 CA SER A 1 -3.531 -0.441 -5.783 1.00 0.00 C ATOM 3 C SER A 1 -3.935 -1.485 -4.741 1.00 0.00 C ATOM 4 O SER A 1 -3.896 -2.677 -4.976 1.00 0.00 O ATOM 5 CB SER A 1 -4.736 -0.089 -6.664 1.00 0.00 C ATOM 6 OG SER A 1 -4.352 1.129 -7.286 1.00 0.00 O ATOM 0 H3 SER A 1 -2.169 -0.234 -7.346 1.00 0.00 H new ATOM 0 HA SER A 1 -3.185 0.449 -5.258 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.936 -0.869 -7.399 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.643 0.032 -6.072 1.00 0.00 H new ATOM 0 HG SER A 1 -5.070 1.434 -7.878 1.00 0.00 H new ATOM 12 N CYS A 2 -4.316 -0.956 -3.611 1.00 0.00 N ATOM 13 CA CYS A 2 -4.757 -1.760 -2.442 1.00 0.00 C ATOM 14 C CYS A 2 -6.286 -1.700 -2.297 1.00 0.00 C ATOM 15 O CYS A 2 -6.815 -1.562 -1.212 1.00 0.00 O ATOM 16 CB CYS A 2 -4.012 -1.178 -1.239 1.00 0.00 C ATOM 17 SG CYS A 2 -3.305 0.482 -1.348 1.00 0.00 S ATOM 0 H CYS A 2 -4.339 0.050 -3.447 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.524 -2.820 -2.545 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.700 -1.185 -0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.200 -1.863 -0.995 1.00 0.00 H new ATOM 22 N VAL A 3 -6.921 -1.818 -3.442 1.00 0.00 N ATOM 23 CA VAL A 3 -8.421 -1.794 -3.591 1.00 0.00 C ATOM 24 C VAL A 3 -9.161 -2.410 -2.408 1.00 0.00 C ATOM 25 O VAL A 3 -10.076 -1.826 -1.859 1.00 0.00 O ATOM 26 CB VAL A 3 -8.827 -2.565 -4.861 1.00 0.00 C ATOM 27 CG1 VAL A 3 -10.328 -2.322 -5.158 1.00 0.00 C ATOM 28 CG2 VAL A 3 -7.981 -2.085 -6.040 1.00 0.00 C ATOM 0 H VAL A 3 -6.433 -1.937 -4.330 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.702 -0.742 -3.648 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.660 -3.631 -4.709 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.614 -2.868 -6.057 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.926 -2.670 -4.316 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.501 -1.257 -5.310 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.268 -2.630 -6.939 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.144 -1.018 -6.195 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.927 -2.264 -5.828 1.00 0.00 H new ATOM 38 N TYR A 4 -8.724 -3.590 -2.073 1.00 0.00 N ATOM 39 CA TYR A 4 -9.327 -4.336 -0.945 1.00 0.00 C ATOM 40 C TYR A 4 -8.164 -4.626 -0.006 1.00 0.00 C ATOM 41 O TYR A 4 -8.159 -4.251 1.150 1.00 0.00 O ATOM 42 CB TYR A 4 -9.927 -5.610 -1.495 1.00 0.00 C ATOM 43 CG TYR A 4 -11.329 -5.328 -2.053 1.00 0.00 C ATOM 44 CD1 TYR A 4 -12.427 -5.302 -1.215 1.00 0.00 C ATOM 45 CD2 TYR A 4 -11.511 -5.094 -3.402 1.00 0.00 C ATOM 46 CE1 TYR A 4 -13.685 -5.046 -1.718 1.00 0.00 C ATOM 47 CE2 TYR A 4 -12.769 -4.838 -3.905 1.00 0.00 C ATOM 48 CZ TYR A 4 -13.864 -4.813 -3.067 1.00 0.00 C ATOM 49 OH TYR A 4 -15.122 -4.558 -3.571 1.00 0.00 O ATOM 0 H TYR A 4 -7.960 -4.074 -2.544 1.00 0.00 H new ATOM 0 HA TYR A 4 -10.118 -3.795 -0.425 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -9.288 -6.014 -2.280 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -9.983 -6.364 -0.710 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -12.299 -5.484 -0.158 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -10.661 -5.112 -4.068 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -14.536 -5.028 -1.053 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -12.898 -4.656 -4.962 1.00 0.00 H new ATOM 0 HH TYR A 4 -15.064 -4.416 -4.539 1.00 0.00 H new ATOM 59 N ILE A 5 -7.210 -5.305 -0.584 1.00 0.00 N ATOM 60 CA ILE A 5 -5.974 -5.703 0.123 1.00 0.00 C ATOM 61 C ILE A 5 -5.230 -4.435 0.586 1.00 0.00 C ATOM 62 O ILE A 5 -5.096 -3.532 -0.207 1.00 0.00 O ATOM 63 CB ILE A 5 -5.080 -6.512 -0.836 1.00 0.00 C ATOM 64 CG1 ILE A 5 -5.060 -5.889 -2.278 1.00 0.00 C ATOM 65 CG2 ILE A 5 -5.574 -7.972 -0.879 1.00 0.00 C ATOM 66 CD1 ILE A 5 -3.609 -5.601 -2.701 1.00 0.00 C ATOM 0 H ILE A 5 -7.246 -5.608 -1.557 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.220 -6.317 0.990 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.056 -6.483 -0.463 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.526 -6.574 -2.987 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.643 -4.968 -2.294 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.945 -8.549 -1.556 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.522 -8.403 0.121 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.605 -7.997 -1.232 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.601 -5.169 -3.702 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.158 -4.900 -1.999 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.039 -6.530 -2.702 1.00 0.00 H new ATOM 78 N PRO A 6 -4.775 -4.380 1.818 1.00 0.00 N ATOM 79 CA PRO A 6 -3.930 -3.262 2.335 1.00 0.00 C ATOM 80 C PRO A 6 -2.872 -2.815 1.325 1.00 0.00 C ATOM 81 O PRO A 6 -2.706 -1.631 1.130 1.00 0.00 O ATOM 82 CB PRO A 6 -3.329 -3.788 3.638 1.00 0.00 C ATOM 83 CG PRO A 6 -4.211 -4.975 4.071 1.00 0.00 C ATOM 84 CD PRO A 6 -5.047 -5.409 2.853 1.00 0.00 C ATOM 0 HA PRO A 6 -4.516 -2.359 2.509 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.296 -4.104 3.490 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.319 -3.012 4.403 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.594 -5.801 4.424 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.861 -4.687 4.897 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -4.758 -6.402 2.509 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.108 -5.453 3.097 1.00 0.00 H new ATOM 92 N CYS A 7 -2.189 -3.763 0.739 1.00 0.00 N ATOM 93 CA CYS A 7 -1.129 -3.498 -0.285 1.00 0.00 C ATOM 94 C CYS A 7 -0.537 -4.834 -0.728 1.00 0.00 C ATOM 95 O CYS A 7 -0.548 -5.165 -1.899 1.00 0.00 O ATOM 96 CB CYS A 7 -0.012 -2.614 0.289 1.00 0.00 C ATOM 97 SG CYS A 7 1.285 -2.229 -0.912 1.00 0.00 S ATOM 0 H CYS A 7 -2.328 -4.754 0.937 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.577 -2.974 -1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.446 -1.684 0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.435 -3.116 1.147 1.00 0.00 H new ATOM 102 N THR A 8 -0.043 -5.549 0.253 1.00 0.00 N ATOM 103 CA THR A 8 0.592 -6.900 0.079 1.00 0.00 C ATOM 104 C THR A 8 1.444 -7.079 -1.166 1.00 0.00 C ATOM 105 O THR A 8 1.500 -8.143 -1.755 1.00 0.00 O ATOM 106 CB THR A 8 -0.521 -7.970 0.090 1.00 0.00 C ATOM 107 OG1 THR A 8 -1.394 -7.662 -0.991 1.00 0.00 O ATOM 108 CG2 THR A 8 -1.356 -7.791 1.332 1.00 0.00 C ATOM 0 H THR A 8 -0.055 -5.233 1.223 1.00 0.00 H new ATOM 0 HA THR A 8 1.288 -7.005 0.911 1.00 0.00 H new ATOM 0 HB THR A 8 -0.087 -8.968 0.034 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.119 -8.320 -1.023 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.146 -8.542 1.351 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.726 -7.906 2.214 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.801 -6.796 1.331 1.00 0.00 H new ATOM 116 N VAL A 9 2.088 -6.004 -1.516 1.00 0.00 N ATOM 117 CA VAL A 9 2.967 -6.025 -2.715 1.00 0.00 C ATOM 118 C VAL A 9 4.181 -5.129 -2.450 1.00 0.00 C ATOM 119 O VAL A 9 5.302 -5.601 -2.431 1.00 0.00 O ATOM 120 CB VAL A 9 2.140 -5.526 -3.948 1.00 0.00 C ATOM 121 CG1 VAL A 9 3.071 -5.256 -5.159 1.00 0.00 C ATOM 122 CG2 VAL A 9 1.117 -6.622 -4.350 1.00 0.00 C ATOM 0 H VAL A 9 2.044 -5.112 -1.024 1.00 0.00 H new ATOM 0 HA VAL A 9 3.326 -7.032 -2.926 1.00 0.00 H new ATOM 0 HB VAL A 9 1.631 -4.602 -3.674 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.477 -4.910 -6.005 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.802 -4.492 -4.893 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.589 -6.175 -5.431 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.537 -6.282 -5.208 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.648 -7.537 -4.611 1.00 0.00 H new ATOM 0 HG23 VAL A 9 0.446 -6.818 -3.514 1.00 0.00 H new ATOM 132 N THR A 10 3.912 -3.865 -2.252 1.00 0.00 N ATOM 133 CA THR A 10 5.005 -2.876 -1.979 1.00 0.00 C ATOM 134 C THR A 10 5.130 -2.615 -0.472 1.00 0.00 C ATOM 135 O THR A 10 5.956 -1.833 -0.044 1.00 0.00 O ATOM 136 CB THR A 10 4.698 -1.561 -2.726 1.00 0.00 C ATOM 137 OG1 THR A 10 3.335 -1.267 -2.476 1.00 0.00 O ATOM 138 CG2 THR A 10 4.794 -1.768 -4.254 1.00 0.00 C ATOM 0 H THR A 10 2.972 -3.469 -2.267 1.00 0.00 H new ATOM 0 HA THR A 10 5.953 -3.282 -2.333 1.00 0.00 H new ATOM 0 HB THR A 10 5.394 -0.788 -2.400 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.089 -1.589 -1.584 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.574 -0.829 -4.763 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.801 -2.095 -4.514 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.075 -2.526 -4.564 1.00 0.00 H new ATOM 146 N ALA A 11 4.300 -3.284 0.293 1.00 0.00 N ATOM 147 CA ALA A 11 4.319 -3.133 1.774 1.00 0.00 C ATOM 148 C ALA A 11 5.699 -3.541 2.326 1.00 0.00 C ATOM 149 O ALA A 11 6.050 -3.214 3.443 1.00 0.00 O ATOM 150 CB ALA A 11 3.230 -4.027 2.377 1.00 0.00 C ATOM 0 H ALA A 11 3.600 -3.938 -0.057 1.00 0.00 H new ATOM 0 HA ALA A 11 4.131 -2.093 2.040 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.235 -3.924 3.462 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.257 -3.727 1.988 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.423 -5.066 2.110 1.00 0.00 H new ATOM 156 N LEU A 12 6.427 -4.254 1.497 1.00 0.00 N ATOM 157 CA LEU A 12 7.790 -4.751 1.827 1.00 0.00 C ATOM 158 C LEU A 12 8.717 -3.608 2.254 1.00 0.00 C ATOM 159 O LEU A 12 9.446 -3.736 3.219 1.00 0.00 O ATOM 160 CB LEU A 12 8.378 -5.459 0.588 1.00 0.00 C ATOM 161 CG LEU A 12 7.469 -6.642 0.139 1.00 0.00 C ATOM 162 CD1 LEU A 12 7.915 -7.114 -1.261 1.00 0.00 C ATOM 163 CD2 LEU A 12 7.596 -7.818 1.134 1.00 0.00 C ATOM 0 H LEU A 12 6.110 -4.519 0.565 1.00 0.00 H new ATOM 0 HA LEU A 12 7.712 -5.447 2.662 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.482 -4.745 -0.229 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.377 -5.830 0.816 1.00 0.00 H new ATOM 0 HG LEU A 12 6.432 -6.308 0.112 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.284 -7.942 -1.584 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.823 -6.290 -1.969 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.953 -7.443 -1.220 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.956 -8.639 0.810 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.632 -8.156 1.167 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.290 -7.489 2.127 1.00 0.00 H new ATOM 175 N LEU A 13 8.655 -2.527 1.517 1.00 0.00 N ATOM 176 CA LEU A 13 9.496 -1.345 1.818 1.00 0.00 C ATOM 177 C LEU A 13 8.799 -0.378 2.789 1.00 0.00 C ATOM 178 O LEU A 13 9.328 0.669 3.109 1.00 0.00 O ATOM 179 CB LEU A 13 9.849 -0.634 0.478 1.00 0.00 C ATOM 180 CG LEU A 13 8.590 -0.026 -0.199 1.00 0.00 C ATOM 181 CD1 LEU A 13 8.829 1.472 -0.513 1.00 0.00 C ATOM 182 CD2 LEU A 13 8.299 -0.767 -1.523 1.00 0.00 C ATOM 0 H LEU A 13 8.044 -2.419 0.707 1.00 0.00 H new ATOM 0 HA LEU A 13 10.409 -1.675 2.314 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.578 0.154 0.665 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.318 -1.347 -0.200 1.00 0.00 H new ATOM 0 HG LEU A 13 7.744 -0.131 0.481 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.941 1.890 -0.988 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.033 2.010 0.413 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.681 1.571 -1.186 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.415 -0.337 -1.994 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.153 -0.665 -2.193 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.123 -1.823 -1.318 1.00 0.00 H new ATOM 194 N GLY A 14 7.628 -0.775 3.221 1.00 0.00 N ATOM 195 CA GLY A 14 6.815 0.041 4.173 1.00 0.00 C ATOM 196 C GLY A 14 5.832 0.972 3.463 1.00 0.00 C ATOM 197 O GLY A 14 5.568 2.056 3.948 1.00 0.00 O ATOM 0 H GLY A 14 7.191 -1.654 2.945 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.263 -0.625 4.836 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.482 0.633 4.799 1.00 0.00 H new ATOM 201 N CYS A 15 5.314 0.532 2.341 1.00 0.00 N ATOM 202 CA CYS A 15 4.343 1.389 1.594 1.00 0.00 C ATOM 203 C CYS A 15 2.927 1.295 2.198 1.00 0.00 C ATOM 204 O CYS A 15 2.134 0.433 1.869 1.00 0.00 O ATOM 205 CB CYS A 15 4.334 0.955 0.107 1.00 0.00 C ATOM 206 SG CYS A 15 3.911 2.267 -1.067 1.00 0.00 S ATOM 0 H CYS A 15 5.519 -0.372 1.915 1.00 0.00 H new ATOM 0 HA CYS A 15 4.656 2.430 1.672 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.319 0.563 -0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.624 0.137 -0.013 1.00 0.00 H new ATOM 211 N SER A 16 2.682 2.229 3.082 1.00 0.00 N ATOM 212 CA SER A 16 1.380 2.355 3.809 1.00 0.00 C ATOM 213 C SER A 16 0.318 2.886 2.851 1.00 0.00 C ATOM 214 O SER A 16 0.426 3.985 2.348 1.00 0.00 O ATOM 215 CB SER A 16 1.512 3.337 4.950 1.00 0.00 C ATOM 216 OG SER A 16 2.491 2.768 5.808 1.00 0.00 O ATOM 0 H SER A 16 3.364 2.942 3.341 1.00 0.00 H new ATOM 0 HA SER A 16 1.100 1.375 4.194 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.822 4.319 4.593 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.562 3.471 5.468 1.00 0.00 H new ATOM 0 HG SER A 16 2.633 3.357 6.579 1.00 0.00 H new ATOM 222 N CYS A 17 -0.685 2.087 2.643 1.00 0.00 N ATOM 223 CA CYS A 17 -1.786 2.484 1.720 1.00 0.00 C ATOM 224 C CYS A 17 -2.644 3.666 2.175 1.00 0.00 C ATOM 225 O CYS A 17 -2.861 3.901 3.348 1.00 0.00 O ATOM 226 CB CYS A 17 -2.682 1.280 1.501 1.00 0.00 C ATOM 227 SG CYS A 17 -4.005 1.455 0.278 1.00 0.00 S ATOM 0 H CYS A 17 -0.793 1.169 3.074 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.298 2.824 0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.054 0.440 1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.136 1.017 2.456 1.00 0.00 H new ATOM 232 N SER A 18 -3.091 4.362 1.165 1.00 0.00 N ATOM 233 CA SER A 18 -3.956 5.569 1.300 1.00 0.00 C ATOM 234 C SER A 18 -4.802 5.568 0.021 1.00 0.00 C ATOM 235 O SER A 18 -4.262 5.320 -1.039 1.00 0.00 O ATOM 236 CB SER A 18 -3.076 6.835 1.380 1.00 0.00 C ATOM 237 OG SER A 18 -2.275 6.811 0.205 1.00 0.00 O ATOM 0 H SER A 18 -2.877 4.126 0.196 1.00 0.00 H new ATOM 0 HA SER A 18 -4.572 5.559 2.199 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.687 7.737 1.421 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.458 6.828 2.278 1.00 0.00 H new ATOM 0 HG SER A 18 -2.676 6.205 -0.452 1.00 0.00 H new ATOM 243 N ASN A 19 -6.080 5.835 0.152 1.00 0.00 N ATOM 244 CA ASN A 19 -7.030 5.865 -1.014 1.00 0.00 C ATOM 245 C ASN A 19 -6.832 4.633 -1.917 1.00 0.00 C ATOM 246 O ASN A 19 -6.877 4.695 -3.130 1.00 0.00 O ATOM 247 CB ASN A 19 -6.817 7.191 -1.834 1.00 0.00 C ATOM 248 CG ASN A 19 -5.393 7.371 -2.380 1.00 0.00 C ATOM 249 OD1 ASN A 19 -5.059 6.901 -3.449 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.526 8.044 -1.676 1.00 0.00 N ATOM 0 H ASN A 19 -6.521 6.041 1.049 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.052 5.839 -0.635 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.519 7.206 -2.668 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.060 8.042 -1.198 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.576 8.172 -2.024 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.798 8.442 -0.777 1.00 0.00 H new ATOM 257 N ARG A 20 -6.616 3.536 -1.233 1.00 0.00 N ATOM 258 CA ARG A 20 -6.388 2.196 -1.863 1.00 0.00 C ATOM 259 C ARG A 20 -5.222 2.209 -2.872 1.00 0.00 C ATOM 260 O ARG A 20 -5.267 1.605 -3.927 1.00 0.00 O ATOM 261 CB ARG A 20 -7.712 1.735 -2.547 1.00 0.00 C ATOM 262 CG ARG A 20 -8.586 0.979 -1.495 1.00 0.00 C ATOM 263 CD ARG A 20 -10.071 1.327 -1.707 1.00 0.00 C ATOM 264 NE ARG A 20 -10.255 2.814 -1.634 1.00 0.00 N ATOM 265 CZ ARG A 20 -10.160 3.477 -0.508 1.00 0.00 C ATOM 266 NH1 ARG A 20 -9.901 2.859 0.614 1.00 0.00 N ATOM 267 NH2 ARG A 20 -10.331 4.769 -0.546 1.00 0.00 N ATOM 0 H ARG A 20 -6.587 3.515 -0.214 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.104 1.491 -1.082 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.254 2.596 -2.939 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.493 1.084 -3.393 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.437 -0.097 -1.590 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.278 1.255 -0.486 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.407 0.956 -2.675 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.682 0.837 -0.948 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.461 3.327 -2.491 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.770 1.847 0.621 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.830 3.388 1.483 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.532 5.231 -1.433 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.264 5.318 0.311 1.00 0.00 H new ATOM 281 N VAL A 21 -4.209 2.941 -2.485 1.00 0.00 N ATOM 282 CA VAL A 21 -2.953 3.094 -3.287 1.00 0.00 C ATOM 283 C VAL A 21 -1.791 2.968 -2.277 1.00 0.00 C ATOM 284 O VAL A 21 -1.700 3.801 -1.396 1.00 0.00 O ATOM 285 CB VAL A 21 -2.937 4.491 -3.975 1.00 0.00 C ATOM 286 CG1 VAL A 21 -1.546 4.771 -4.596 1.00 0.00 C ATOM 287 CG2 VAL A 21 -3.987 4.506 -5.104 1.00 0.00 C ATOM 0 H VAL A 21 -4.200 3.462 -1.608 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.873 2.343 -4.073 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.160 5.254 -3.229 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.551 5.751 -5.073 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.788 4.752 -3.813 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.319 4.007 -5.339 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.983 5.481 -5.592 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.747 3.734 -5.835 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.975 4.314 -4.685 1.00 0.00 H new ATOM 297 N CYS A 22 -0.946 1.963 -2.405 1.00 0.00 N ATOM 298 CA CYS A 22 0.207 1.801 -1.441 1.00 0.00 C ATOM 299 C CYS A 22 0.971 3.145 -1.381 1.00 0.00 C ATOM 300 O CYS A 22 1.250 3.719 -2.417 1.00 0.00 O ATOM 301 CB CYS A 22 1.137 0.683 -1.942 1.00 0.00 C ATOM 302 SG CYS A 22 0.477 -0.972 -2.280 1.00 0.00 S ATOM 0 H CYS A 22 -1.002 1.249 -3.132 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.154 1.534 -0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.603 1.038 -2.861 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.932 0.569 -1.205 1.00 0.00 H new ATOM 307 N TYR A 23 1.287 3.607 -0.191 1.00 0.00 N ATOM 308 CA TYR A 23 2.016 4.915 -0.047 1.00 0.00 C ATOM 309 C TYR A 23 3.182 4.958 0.951 1.00 0.00 C ATOM 310 O TYR A 23 3.047 4.531 2.077 1.00 0.00 O ATOM 311 CB TYR A 23 0.975 5.978 0.350 1.00 0.00 C ATOM 312 CG TYR A 23 0.930 7.086 -0.697 1.00 0.00 C ATOM 313 CD1 TYR A 23 1.786 8.162 -0.606 1.00 0.00 C ATOM 314 CD2 TYR A 23 0.030 7.018 -1.737 1.00 0.00 C ATOM 315 CE1 TYR A 23 1.739 9.162 -1.548 1.00 0.00 C ATOM 316 CE2 TYR A 23 -0.018 8.017 -2.678 1.00 0.00 C ATOM 317 CZ TYR A 23 0.835 9.098 -2.592 1.00 0.00 C ATOM 318 OH TYR A 23 0.784 10.102 -3.538 1.00 0.00 O ATOM 0 H TYR A 23 1.072 3.136 0.688 1.00 0.00 H new ATOM 0 HA TYR A 23 2.492 5.094 -1.011 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.008 5.517 0.445 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.226 6.398 1.324 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.495 8.220 0.207 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.641 6.175 -1.813 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.412 10.003 -1.472 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.727 7.956 -3.490 1.00 0.00 H new ATOM 0 HH TYR A 23 0.091 9.893 -4.199 1.00 0.00 H new ATOM 328 N ASN A 24 4.296 5.485 0.511 1.00 0.00 N ATOM 329 CA ASN A 24 5.501 5.591 1.393 1.00 0.00 C ATOM 330 C ASN A 24 6.092 6.980 1.117 1.00 0.00 C ATOM 331 O ASN A 24 7.211 7.125 0.660 1.00 0.00 O ATOM 332 CB ASN A 24 6.484 4.450 1.015 1.00 0.00 C ATOM 333 CG ASN A 24 7.291 4.018 2.227 1.00 0.00 C ATOM 334 OD1 ASN A 24 7.413 4.700 3.226 1.00 0.00 O ATOM 335 ND2 ASN A 24 7.869 2.860 2.156 1.00 0.00 N ATOM 0 H ASN A 24 4.425 5.851 -0.432 1.00 0.00 H new ATOM 0 HA ASN A 24 5.277 5.487 2.455 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.928 3.600 0.619 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.155 4.787 0.225 1.00 0.00 H new ATOM 0 HD21 ASN A 24 8.427 2.520 2.939 1.00 0.00 H new ATOM 0 HD22 ASN A 24 7.766 2.289 1.317 1.00 0.00 H new ATOM 342 N GLY A 25 5.289 7.974 1.420 1.00 0.00 N ATOM 343 CA GLY A 25 5.662 9.397 1.220 1.00 0.00 C ATOM 344 C GLY A 25 5.265 9.777 -0.217 1.00 0.00 C ATOM 345 O GLY A 25 4.780 10.857 -0.489 1.00 0.00 O ATOM 0 H GLY A 25 4.357 7.843 1.812 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.149 10.034 1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.732 9.539 1.373 1.00 0.00 H new ATOM 349 N ILE A 26 5.506 8.823 -1.078 1.00 0.00 N ATOM 350 CA ILE A 26 5.219 8.903 -2.535 1.00 0.00 C ATOM 351 C ILE A 26 4.870 7.433 -2.874 1.00 0.00 C ATOM 352 O ILE A 26 5.423 6.540 -2.258 1.00 0.00 O ATOM 353 CB ILE A 26 6.516 9.430 -3.251 1.00 0.00 C ATOM 354 CG1 ILE A 26 6.152 10.174 -4.568 1.00 0.00 C ATOM 355 CG2 ILE A 26 7.518 8.288 -3.556 1.00 0.00 C ATOM 356 CD1 ILE A 26 7.142 11.328 -4.810 1.00 0.00 C ATOM 0 H ILE A 26 5.919 7.932 -0.803 1.00 0.00 H new ATOM 0 HA ILE A 26 4.420 9.577 -2.843 1.00 0.00 H new ATOM 0 HB ILE A 26 6.998 10.125 -2.563 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.178 9.479 -5.407 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.135 10.562 -4.507 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.398 8.699 -4.050 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.816 7.807 -2.624 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.045 7.554 -4.208 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.881 11.844 -5.734 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.094 12.029 -3.977 1.00 0.00 H new ATOM 0 HD13 ILE A 26 8.153 10.929 -4.891 1.00 0.00 H new ATOM 368 N PRO A 27 3.986 7.187 -3.815 1.00 0.00 N ATOM 369 CA PRO A 27 3.413 5.832 -4.015 1.00 0.00 C ATOM 370 C PRO A 27 4.489 4.818 -4.430 1.00 0.00 C ATOM 371 O PRO A 27 5.639 5.161 -4.628 1.00 0.00 O ATOM 372 CB PRO A 27 2.338 5.999 -5.069 1.00 0.00 C ATOM 373 CG PRO A 27 2.563 7.327 -5.715 1.00 0.00 C ATOM 374 CD PRO A 27 3.438 8.165 -4.788 1.00 0.00 C ATOM 0 HA PRO A 27 2.995 5.430 -3.092 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.392 5.198 -5.806 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.346 5.952 -4.619 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.047 7.202 -6.684 1.00 0.00 H new ATOM 0 HG3 PRO A 27 1.612 7.828 -5.896 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.234 8.667 -5.339 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.858 8.941 -4.288 1.00 0.00 H new ATOM 382 N CYS A 28 4.059 3.592 -4.546 1.00 0.00 N ATOM 383 CA CYS A 28 4.976 2.474 -4.940 1.00 0.00 C ATOM 384 C CYS A 28 4.269 1.587 -5.972 1.00 0.00 C ATOM 385 O CYS A 28 4.630 0.442 -6.158 1.00 0.00 O ATOM 386 CB CYS A 28 5.333 1.672 -3.664 1.00 0.00 C ATOM 387 SG CYS A 28 5.585 2.619 -2.141 1.00 0.00 S ATOM 0 H CYS A 28 3.093 3.308 -4.382 1.00 0.00 H new ATOM 0 HA CYS A 28 5.893 2.855 -5.390 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.538 0.948 -3.485 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.242 1.104 -3.864 1.00 0.00 H new ATOM 392 N ALA A 29 3.278 2.158 -6.617 1.00 0.00 N ATOM 393 CA ALA A 29 2.472 1.439 -7.657 1.00 0.00 C ATOM 394 C ALA A 29 1.618 0.358 -6.978 1.00 0.00 C ATOM 395 O ALA A 29 1.749 0.129 -5.790 1.00 0.00 O ATOM 396 CB ALA A 29 3.416 0.788 -8.707 1.00 0.00 C ATOM 0 H ALA A 29 2.986 3.123 -6.460 1.00 0.00 H new ATOM 0 HA ALA A 29 1.821 2.150 -8.166 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.821 0.268 -9.458 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.013 1.562 -9.189 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.076 0.077 -8.211 1.00 0.00 H new ATOM 402 N GLU A 30 0.773 -0.265 -7.764 1.00 0.00 N ATOM 403 CA GLU A 30 -0.146 -1.348 -7.280 1.00 0.00 C ATOM 404 C GLU A 30 -1.181 -0.768 -6.306 1.00 0.00 C ATOM 405 O GLU A 30 -0.837 -0.181 -5.296 1.00 0.00 O ATOM 406 CB GLU A 30 0.664 -2.473 -6.562 1.00 0.00 C ATOM 407 CG GLU A 30 -0.267 -3.663 -6.225 1.00 0.00 C ATOM 408 CD GLU A 30 -0.484 -4.532 -7.476 1.00 0.00 C ATOM 409 OE1 GLU A 30 0.373 -5.370 -7.714 1.00 0.00 O ATOM 410 OE2 GLU A 30 -1.495 -4.310 -8.122 1.00 0.00 O ATOM 0 H GLU A 30 0.679 -0.060 -8.759 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.658 -1.772 -8.144 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.480 -2.809 -7.201 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.114 -2.083 -5.649 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.170 -4.263 -5.427 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.225 -3.294 -5.858 1.00 0.00 H new