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 (180deg=0) USER MOD Single : A 1 SER OG : rot 64:sc= 1.15 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -49:sc= 0.365 USER MOD Single : A 10 THR OG1 : rot -80:sc= 0.36! USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0792 USER MOD Single : A 19 ASN : amide:sc= -2.59 X(o=-2.6,f=-2.4) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.0113 USER MOD Single : A 24 ASN :FLIP amide:sc= -1.72 F(o=-3.7!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.410 -1.035 -6.522 1.00 0.00 N ATOM 2 CA SER A 1 -3.540 -0.514 -5.704 1.00 0.00 C ATOM 3 C SER A 1 -3.912 -1.539 -4.636 1.00 0.00 C ATOM 4 O SER A 1 -3.825 -2.736 -4.825 1.00 0.00 O ATOM 5 CB SER A 1 -4.734 -0.241 -6.628 1.00 0.00 C ATOM 6 OG SER A 1 -5.864 -0.068 -5.783 1.00 0.00 O ATOM 0 H3 SER A 1 -2.157 -0.336 -7.250 1.00 0.00 H new ATOM 0 HA SER A 1 -3.251 0.412 -5.208 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.561 0.649 -7.233 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.889 -1.070 -7.318 1.00 0.00 H new ATOM 0 HG SER A 1 -5.737 0.728 -5.226 1.00 0.00 H new ATOM 12 N CYS A 2 -4.320 -0.972 -3.538 1.00 0.00 N ATOM 13 CA CYS A 2 -4.739 -1.750 -2.345 1.00 0.00 C ATOM 14 C CYS A 2 -6.269 -1.717 -2.187 1.00 0.00 C ATOM 15 O CYS A 2 -6.785 -1.591 -1.093 1.00 0.00 O ATOM 16 CB CYS A 2 -3.995 -1.136 -1.138 1.00 0.00 C ATOM 17 SG CYS A 2 -3.517 0.607 -1.104 1.00 0.00 S ATOM 0 H CYS A 2 -4.382 0.039 -3.416 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.481 -2.805 -2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.618 -1.310 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.083 -1.716 -1.001 1.00 0.00 H new ATOM 22 N VAL A 3 -6.917 -1.846 -3.324 1.00 0.00 N ATOM 23 CA VAL A 3 -8.421 -1.848 -3.463 1.00 0.00 C ATOM 24 C VAL A 3 -9.138 -2.423 -2.241 1.00 0.00 C ATOM 25 O VAL A 3 -10.015 -1.809 -1.666 1.00 0.00 O ATOM 26 CB VAL A 3 -8.825 -2.683 -4.698 1.00 0.00 C ATOM 27 CG1 VAL A 3 -10.339 -2.512 -4.970 1.00 0.00 C ATOM 28 CG2 VAL A 3 -8.035 -2.210 -5.919 1.00 0.00 C ATOM 0 H VAL A 3 -6.436 -1.957 -4.216 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.723 -0.806 -3.567 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.606 -3.734 -4.507 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.621 -3.102 -5.842 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.905 -2.852 -4.103 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.559 -1.461 -5.157 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.322 -2.801 -6.789 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.251 -1.158 -6.107 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.968 -2.333 -5.732 1.00 0.00 H new ATOM 38 N TYR A 4 -8.719 -3.610 -1.906 1.00 0.00 N ATOM 39 CA TYR A 4 -9.289 -4.332 -0.745 1.00 0.00 C ATOM 40 C TYR A 4 -8.082 -4.660 0.131 1.00 0.00 C ATOM 41 O TYR A 4 -8.023 -4.320 1.296 1.00 0.00 O ATOM 42 CB TYR A 4 -9.963 -5.592 -1.256 1.00 0.00 C ATOM 43 CG TYR A 4 -11.407 -5.285 -1.677 1.00 0.00 C ATOM 44 CD1 TYR A 4 -12.407 -5.166 -0.730 1.00 0.00 C ATOM 45 CD2 TYR A 4 -11.727 -5.119 -3.011 1.00 0.00 C ATOM 46 CE1 TYR A 4 -13.703 -4.889 -1.112 1.00 0.00 C ATOM 47 CE2 TYR A 4 -13.023 -4.842 -3.392 1.00 0.00 C ATOM 48 CZ TYR A 4 -14.020 -4.725 -2.445 1.00 0.00 C ATOM 49 OH TYR A 4 -15.316 -4.448 -2.826 1.00 0.00 O ATOM 0 H TYR A 4 -7.988 -4.119 -2.403 1.00 0.00 H new ATOM 0 HA TYR A 4 -10.034 -3.764 -0.188 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -9.407 -5.993 -2.103 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -9.957 -6.357 -0.480 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -12.172 -5.291 0.317 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -10.955 -5.207 -3.762 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -14.475 -4.800 -0.362 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -13.259 -4.716 -4.438 1.00 0.00 H new ATOM 0 HH TYR A 4 -15.359 -4.363 -3.801 1.00 0.00 H new ATOM 59 N ILE A 5 -7.154 -5.324 -0.507 1.00 0.00 N ATOM 60 CA ILE A 5 -5.887 -5.750 0.134 1.00 0.00 C ATOM 61 C ILE A 5 -5.102 -4.505 0.592 1.00 0.00 C ATOM 62 O ILE A 5 -4.953 -3.603 -0.199 1.00 0.00 O ATOM 63 CB ILE A 5 -5.039 -6.549 -0.884 1.00 0.00 C ATOM 64 CG1 ILE A 5 -5.178 -5.950 -2.327 1.00 0.00 C ATOM 65 CG2 ILE A 5 -5.491 -8.023 -0.864 1.00 0.00 C ATOM 66 CD1 ILE A 5 -3.825 -5.991 -3.057 1.00 0.00 C ATOM 0 H ILE A 5 -7.233 -5.596 -1.487 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.107 -6.379 0.996 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.988 -6.484 -0.603 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.920 -6.514 -2.892 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.536 -4.922 -2.268 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.899 -8.595 -1.579 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.349 -8.434 0.136 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.545 -8.084 -1.135 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.938 -5.572 -4.057 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.093 -5.407 -2.499 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.484 -7.023 -3.133 1.00 0.00 H new ATOM 78 N PRO A 6 -4.628 -4.467 1.819 1.00 0.00 N ATOM 79 CA PRO A 6 -3.717 -3.398 2.330 1.00 0.00 C ATOM 80 C PRO A 6 -2.699 -2.935 1.281 1.00 0.00 C ATOM 81 O PRO A 6 -2.528 -1.750 1.102 1.00 0.00 O ATOM 82 CB PRO A 6 -3.069 -4.004 3.575 1.00 0.00 C ATOM 83 CG PRO A 6 -4.018 -5.124 4.044 1.00 0.00 C ATOM 84 CD PRO A 6 -4.944 -5.475 2.861 1.00 0.00 C ATOM 0 HA PRO A 6 -4.258 -2.482 2.569 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.080 -4.401 3.346 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.939 -3.252 4.353 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.451 -6.000 4.359 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.602 -4.796 4.904 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -4.759 -6.487 2.501 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.993 -5.427 3.152 1.00 0.00 H new ATOM 92 N CYS A 7 -2.053 -3.874 0.642 1.00 0.00 N ATOM 93 CA CYS A 7 -1.041 -3.579 -0.423 1.00 0.00 C ATOM 94 C CYS A 7 -0.449 -4.884 -0.959 1.00 0.00 C ATOM 95 O CYS A 7 -0.315 -5.051 -2.153 1.00 0.00 O ATOM 96 CB CYS A 7 0.106 -2.716 0.112 1.00 0.00 C ATOM 97 SG CYS A 7 1.311 -2.262 -1.160 1.00 0.00 S ATOM 0 H CYS A 7 -2.189 -4.869 0.819 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.555 -3.036 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.306 -1.808 0.553 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.616 -3.255 0.910 1.00 0.00 H new ATOM 102 N THR A 8 -0.123 -5.744 -0.023 1.00 0.00 N ATOM 103 CA THR A 8 0.476 -7.102 -0.241 1.00 0.00 C ATOM 104 C THR A 8 1.487 -7.280 -1.367 1.00 0.00 C ATOM 105 O THR A 8 1.682 -8.372 -1.870 1.00 0.00 O ATOM 106 CB THR A 8 -0.722 -8.074 -0.422 1.00 0.00 C ATOM 107 OG1 THR A 8 -0.244 -9.370 -0.089 1.00 0.00 O ATOM 108 CG2 THR A 8 -1.254 -8.174 -1.859 1.00 0.00 C ATOM 0 H THR A 8 -0.262 -5.537 0.966 1.00 0.00 H new ATOM 0 HA THR A 8 1.099 -7.302 0.631 1.00 0.00 H new ATOM 0 HB THR A 8 -1.534 -7.699 0.202 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.596 -9.541 -0.564 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.089 -8.874 -1.890 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.592 -7.192 -2.191 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.460 -8.526 -2.517 1.00 0.00 H new ATOM 116 N VAL A 9 2.115 -6.196 -1.714 1.00 0.00 N ATOM 117 CA VAL A 9 3.125 -6.235 -2.816 1.00 0.00 C ATOM 118 C VAL A 9 4.265 -5.239 -2.572 1.00 0.00 C ATOM 119 O VAL A 9 5.421 -5.616 -2.583 1.00 0.00 O ATOM 120 CB VAL A 9 2.368 -5.927 -4.152 1.00 0.00 C ATOM 121 CG1 VAL A 9 3.304 -6.144 -5.359 1.00 0.00 C ATOM 122 CG2 VAL A 9 1.122 -6.865 -4.303 1.00 0.00 C ATOM 0 H VAL A 9 1.976 -5.281 -1.285 1.00 0.00 H new ATOM 0 HA VAL A 9 3.593 -7.218 -2.865 1.00 0.00 H new ATOM 0 HB VAL A 9 2.041 -4.888 -4.123 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.765 -5.926 -6.281 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.164 -5.480 -5.276 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.645 -7.179 -5.374 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.607 -6.638 -5.236 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.448 -7.905 -4.312 1.00 0.00 H new ATOM 0 HG23 VAL A 9 0.443 -6.705 -3.466 1.00 0.00 H new ATOM 132 N THR A 10 3.902 -4.002 -2.361 1.00 0.00 N ATOM 133 CA THR A 10 4.925 -2.932 -2.111 1.00 0.00 C ATOM 134 C THR A 10 5.017 -2.599 -0.615 1.00 0.00 C ATOM 135 O THR A 10 5.860 -1.823 -0.207 1.00 0.00 O ATOM 136 CB THR A 10 4.547 -1.668 -2.936 1.00 0.00 C ATOM 137 OG1 THR A 10 3.457 -1.053 -2.274 1.00 0.00 O ATOM 138 CG2 THR A 10 3.998 -2.017 -4.336 1.00 0.00 C ATOM 0 H THR A 10 2.934 -3.680 -2.350 1.00 0.00 H new ATOM 0 HA THR A 10 5.905 -3.291 -2.426 1.00 0.00 H new ATOM 0 HB THR A 10 5.443 -1.055 -3.028 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.629 -1.526 -2.499 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.750 -1.099 -4.869 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.753 -2.569 -4.896 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.103 -2.630 -4.233 1.00 0.00 H new ATOM 146 N ALA A 11 4.148 -3.195 0.166 1.00 0.00 N ATOM 147 CA ALA A 11 4.141 -2.960 1.637 1.00 0.00 C ATOM 148 C ALA A 11 5.477 -3.412 2.265 1.00 0.00 C ATOM 149 O ALA A 11 5.776 -3.079 3.395 1.00 0.00 O ATOM 150 CB ALA A 11 2.971 -3.747 2.261 1.00 0.00 C ATOM 0 H ALA A 11 3.433 -3.844 -0.163 1.00 0.00 H new ATOM 0 HA ALA A 11 4.018 -1.895 1.832 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.956 -3.583 3.338 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.031 -3.405 1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.098 -4.810 2.058 1.00 0.00 H new ATOM 156 N LEU A 12 6.227 -4.163 1.491 1.00 0.00 N ATOM 157 CA LEU A 12 7.552 -4.696 1.917 1.00 0.00 C ATOM 158 C LEU A 12 8.500 -3.576 2.364 1.00 0.00 C ATOM 159 O LEU A 12 9.200 -3.717 3.348 1.00 0.00 O ATOM 160 CB LEU A 12 8.174 -5.475 0.727 1.00 0.00 C ATOM 161 CG LEU A 12 8.347 -6.973 1.092 1.00 0.00 C ATOM 162 CD1 LEU A 12 8.597 -7.780 -0.198 1.00 0.00 C ATOM 163 CD2 LEU A 12 9.557 -7.145 2.040 1.00 0.00 C ATOM 0 H LEU A 12 5.959 -4.435 0.545 1.00 0.00 H new ATOM 0 HA LEU A 12 7.406 -5.355 2.773 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.536 -5.380 -0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.141 -5.044 0.467 1.00 0.00 H new ATOM 0 HG LEU A 12 7.445 -7.331 1.589 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.720 -8.834 0.050 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.748 -7.662 -0.871 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.500 -7.415 -0.686 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.674 -8.199 2.293 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.460 -6.788 1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.391 -6.569 2.951 1.00 0.00 H new ATOM 175 N LEU A 13 8.487 -2.497 1.620 1.00 0.00 N ATOM 176 CA LEU A 13 9.350 -1.332 1.929 1.00 0.00 C ATOM 177 C LEU A 13 8.637 -0.349 2.877 1.00 0.00 C ATOM 178 O LEU A 13 9.156 0.706 3.186 1.00 0.00 O ATOM 179 CB LEU A 13 9.732 -0.634 0.596 1.00 0.00 C ATOM 180 CG LEU A 13 8.472 -0.041 -0.101 1.00 0.00 C ATOM 181 CD1 LEU A 13 8.644 1.482 -0.306 1.00 0.00 C ATOM 182 CD2 LEU A 13 8.266 -0.716 -1.475 1.00 0.00 C ATOM 0 H LEU A 13 7.899 -2.380 0.795 1.00 0.00 H new ATOM 0 HA LEU A 13 10.251 -1.672 2.439 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.453 0.160 0.790 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.217 -1.349 -0.068 1.00 0.00 H new ATOM 0 HG LEU A 13 7.604 -0.225 0.532 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.757 1.886 -0.794 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.778 1.966 0.661 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.518 1.669 -0.930 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.383 -0.297 -1.958 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.140 -0.540 -2.102 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.129 -1.788 -1.337 1.00 0.00 H new ATOM 194 N GLY A 14 7.463 -0.748 3.300 1.00 0.00 N ATOM 195 CA GLY A 14 6.631 0.074 4.227 1.00 0.00 C ATOM 196 C GLY A 14 5.672 0.996 3.471 1.00 0.00 C ATOM 197 O GLY A 14 5.405 2.093 3.924 1.00 0.00 O ATOM 0 H GLY A 14 7.037 -1.635 3.032 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.060 -0.584 4.882 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.282 0.672 4.865 1.00 0.00 H new ATOM 201 N CYS A 15 5.178 0.533 2.347 1.00 0.00 N ATOM 202 CA CYS A 15 4.235 1.381 1.556 1.00 0.00 C ATOM 203 C CYS A 15 2.796 1.308 2.110 1.00 0.00 C ATOM 204 O CYS A 15 1.981 0.494 1.721 1.00 0.00 O ATOM 205 CB CYS A 15 4.281 0.926 0.077 1.00 0.00 C ATOM 206 SG CYS A 15 3.845 2.219 -1.113 1.00 0.00 S ATOM 0 H CYS A 15 5.384 -0.383 1.949 1.00 0.00 H new ATOM 0 HA CYS A 15 4.546 2.423 1.633 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.284 0.564 -0.149 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.601 0.084 -0.053 1.00 0.00 H new ATOM 211 N SER A 16 2.571 2.212 3.028 1.00 0.00 N ATOM 212 CA SER A 16 1.267 2.382 3.742 1.00 0.00 C ATOM 213 C SER A 16 0.172 2.858 2.789 1.00 0.00 C ATOM 214 O SER A 16 0.278 3.917 2.204 1.00 0.00 O ATOM 215 CB SER A 16 1.418 3.417 4.836 1.00 0.00 C ATOM 216 OG SER A 16 2.412 2.888 5.702 1.00 0.00 O ATOM 0 H SER A 16 3.282 2.878 3.328 1.00 0.00 H new ATOM 0 HA SER A 16 0.988 1.414 4.157 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.721 4.382 4.429 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.477 3.575 5.364 1.00 0.00 H new ATOM 0 HG SER A 16 2.566 3.511 6.442 1.00 0.00 H new ATOM 222 N CYS A 17 -0.854 2.063 2.679 1.00 0.00 N ATOM 223 CA CYS A 17 -1.991 2.412 1.776 1.00 0.00 C ATOM 224 C CYS A 17 -2.667 3.741 2.119 1.00 0.00 C ATOM 225 O CYS A 17 -2.762 4.139 3.264 1.00 0.00 O ATOM 226 CB CYS A 17 -3.032 1.301 1.832 1.00 0.00 C ATOM 227 SG CYS A 17 -4.338 1.369 0.580 1.00 0.00 S ATOM 0 H CYS A 17 -0.957 1.180 3.178 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.571 2.521 0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.518 0.344 1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.499 1.318 2.817 1.00 0.00 H new ATOM 232 N SER A 18 -3.110 4.371 1.065 1.00 0.00 N ATOM 233 CA SER A 18 -3.809 5.685 1.128 1.00 0.00 C ATOM 234 C SER A 18 -4.753 5.648 -0.074 1.00 0.00 C ATOM 235 O SER A 18 -4.287 5.435 -1.174 1.00 0.00 O ATOM 236 CB SER A 18 -2.785 6.830 0.978 1.00 0.00 C ATOM 237 OG SER A 18 -1.863 6.628 2.041 1.00 0.00 O ATOM 0 H SER A 18 -3.009 4.008 0.117 1.00 0.00 H new ATOM 0 HA SER A 18 -4.333 5.852 2.069 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.287 6.792 0.009 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.267 7.805 1.051 1.00 0.00 H new ATOM 0 HG SER A 18 -1.173 7.323 2.012 1.00 0.00 H new ATOM 243 N ASN A 19 -6.032 5.846 0.161 1.00 0.00 N ATOM 244 CA ASN A 19 -7.074 5.832 -0.925 1.00 0.00 C ATOM 245 C ASN A 19 -6.855 4.626 -1.853 1.00 0.00 C ATOM 246 O ASN A 19 -6.894 4.708 -3.066 1.00 0.00 O ATOM 247 CB ASN A 19 -7.018 7.171 -1.747 1.00 0.00 C ATOM 248 CG ASN A 19 -5.613 7.543 -2.234 1.00 0.00 C ATOM 249 OD1 ASN A 19 -5.174 7.123 -3.287 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.878 8.325 -1.494 1.00 0.00 N ATOM 0 H ASN A 19 -6.410 6.023 1.092 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.059 5.745 -0.467 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.680 7.085 -2.609 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.404 7.982 -1.129 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.939 8.582 -1.799 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.242 8.680 -0.610 1.00 0.00 H new ATOM 257 N ARG A 20 -6.625 3.526 -1.183 1.00 0.00 N ATOM 258 CA ARG A 20 -6.374 2.201 -1.832 1.00 0.00 C ATOM 259 C ARG A 20 -5.209 2.237 -2.840 1.00 0.00 C ATOM 260 O ARG A 20 -5.248 1.641 -3.895 1.00 0.00 O ATOM 261 CB ARG A 20 -7.695 1.729 -2.513 1.00 0.00 C ATOM 262 CG ARG A 20 -8.548 0.961 -1.449 1.00 0.00 C ATOM 263 CD ARG A 20 -10.050 1.271 -1.640 1.00 0.00 C ATOM 264 NE ARG A 20 -10.267 2.753 -1.687 1.00 0.00 N ATOM 265 CZ ARG A 20 -10.124 3.517 -0.632 1.00 0.00 C ATOM 266 NH1 ARG A 20 -9.782 3.007 0.522 1.00 0.00 N ATOM 267 NH2 ARG A 20 -10.334 4.795 -0.772 1.00 0.00 N ATOM 0 H ARG A 20 -6.600 3.491 -0.164 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.071 1.491 -1.062 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.250 2.584 -2.899 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.475 1.082 -3.362 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.377 -0.112 -1.541 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.235 1.249 -0.445 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.410 0.813 -2.562 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.626 0.837 -0.823 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.536 3.183 -2.572 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.623 2.003 0.609 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.674 3.613 1.335 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.601 5.171 -1.682 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.232 5.419 0.028 1.00 0.00 H new ATOM 281 N VAL A 21 -4.201 2.977 -2.455 1.00 0.00 N ATOM 282 CA VAL A 21 -2.953 3.139 -3.271 1.00 0.00 C ATOM 283 C VAL A 21 -1.782 3.018 -2.272 1.00 0.00 C ATOM 284 O VAL A 21 -1.684 3.845 -1.386 1.00 0.00 O ATOM 285 CB VAL A 21 -2.948 4.537 -3.962 1.00 0.00 C ATOM 286 CG1 VAL A 21 -1.545 4.852 -4.542 1.00 0.00 C ATOM 287 CG2 VAL A 21 -3.956 4.513 -5.130 1.00 0.00 C ATOM 0 H VAL A 21 -4.189 3.495 -1.577 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.879 2.390 -4.060 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.214 5.296 -3.226 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.561 5.831 -5.020 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.810 4.853 -3.737 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.277 4.093 -5.277 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.964 5.485 -5.624 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.665 3.745 -5.846 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.952 4.293 -4.746 1.00 0.00 H new ATOM 297 N CYS A 22 -0.936 2.019 -2.418 1.00 0.00 N ATOM 298 CA CYS A 22 0.228 1.856 -1.469 1.00 0.00 C ATOM 299 C CYS A 22 1.011 3.193 -1.436 1.00 0.00 C ATOM 300 O CYS A 22 1.316 3.740 -2.478 1.00 0.00 O ATOM 301 CB CYS A 22 1.137 0.717 -1.967 1.00 0.00 C ATOM 302 SG CYS A 22 0.440 -0.904 -2.384 1.00 0.00 S ATOM 0 H CYS A 22 -0.998 1.311 -3.149 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.122 1.607 -0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.653 1.083 -2.855 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.896 0.553 -1.202 1.00 0.00 H new ATOM 307 N TYR A 23 1.310 3.676 -0.251 1.00 0.00 N ATOM 308 CA TYR A 23 2.055 4.975 -0.106 1.00 0.00 C ATOM 309 C TYR A 23 3.193 4.999 0.926 1.00 0.00 C ATOM 310 O TYR A 23 3.070 4.445 1.995 1.00 0.00 O ATOM 311 CB TYR A 23 1.031 6.065 0.257 1.00 0.00 C ATOM 312 CG TYR A 23 0.998 7.114 -0.847 1.00 0.00 C ATOM 313 CD1 TYR A 23 1.962 8.098 -0.899 1.00 0.00 C ATOM 314 CD2 TYR A 23 0.004 7.084 -1.799 1.00 0.00 C ATOM 315 CE1 TYR A 23 1.931 9.043 -1.894 1.00 0.00 C ATOM 316 CE2 TYR A 23 -0.028 8.028 -2.796 1.00 0.00 C ATOM 317 CZ TYR A 23 0.935 9.017 -2.853 1.00 0.00 C ATOM 318 OH TYR A 23 0.903 9.966 -3.853 1.00 0.00 O ATOM 0 H TYR A 23 1.068 3.223 0.631 1.00 0.00 H new ATOM 0 HA TYR A 23 2.550 5.140 -1.063 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.043 5.623 0.384 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.298 6.529 1.207 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.744 8.125 -0.155 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.754 6.315 -1.762 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.689 9.812 -1.928 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.810 7.997 -3.540 1.00 0.00 H new ATOM 0 HH TYR A 23 0.137 9.797 -4.440 1.00 0.00 H new ATOM 328 N ASN A 24 4.270 5.657 0.578 1.00 0.00 N ATOM 329 CA ASN A 24 5.450 5.761 1.497 1.00 0.00 C ATOM 330 C ASN A 24 6.097 7.119 1.191 1.00 0.00 C ATOM 331 O ASN A 24 7.247 7.209 0.806 1.00 0.00 O ATOM 332 CB ASN A 24 6.412 4.578 1.198 1.00 0.00 C ATOM 333 CG ASN A 24 7.175 4.166 2.445 1.00 0.00 C ATOM 334 OD1 ASN A 24 7.742 3.000 2.419 1.00 0.00 O flip ATOM 335 ND2 ASN A 24 7.270 4.870 3.431 1.00 0.00 N flip ATOM 0 H ASN A 24 4.385 6.134 -0.316 1.00 0.00 H new ATOM 0 HA ASN A 24 5.184 5.704 2.552 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.843 3.729 0.819 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.115 4.865 0.416 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.823 5.787 3.448 1.00 0.00 H new ATOM 0 HD22 ASN A 24 7.797 4.544 4.241 1.00 0.00 H new ATOM 342 N GLY A 25 5.303 8.146 1.388 1.00 0.00 N ATOM 343 CA GLY A 25 5.726 9.545 1.141 1.00 0.00 C ATOM 344 C GLY A 25 5.369 9.807 -0.328 1.00 0.00 C ATOM 345 O GLY A 25 4.736 10.782 -0.679 1.00 0.00 O ATOM 0 H GLY A 25 4.344 8.058 1.723 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.208 10.238 1.804 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.794 9.673 1.318 1.00 0.00 H new ATOM 349 N ILE A 26 5.821 8.874 -1.122 1.00 0.00 N ATOM 350 CA ILE A 26 5.632 8.834 -2.590 1.00 0.00 C ATOM 351 C ILE A 26 5.050 7.422 -2.813 1.00 0.00 C ATOM 352 O ILE A 26 5.381 6.519 -2.065 1.00 0.00 O ATOM 353 CB ILE A 26 6.996 8.977 -3.296 1.00 0.00 C ATOM 354 CG1 ILE A 26 8.138 8.272 -2.491 1.00 0.00 C ATOM 355 CG2 ILE A 26 7.322 10.471 -3.471 1.00 0.00 C ATOM 356 CD1 ILE A 26 9.265 7.837 -3.445 1.00 0.00 C ATOM 0 H ILE A 26 6.356 8.078 -0.773 1.00 0.00 H new ATOM 0 HA ILE A 26 4.997 9.630 -2.979 1.00 0.00 H new ATOM 0 HB ILE A 26 6.931 8.492 -4.270 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.533 8.950 -1.734 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.741 7.404 -1.965 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.285 10.577 -3.970 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.547 10.944 -4.074 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.365 10.951 -2.493 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.055 7.347 -2.876 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.867 7.143 -4.185 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.672 8.713 -3.951 1.00 0.00 H new ATOM 368 N PRO A 27 4.214 7.235 -3.805 1.00 0.00 N ATOM 369 CA PRO A 27 3.559 5.924 -4.045 1.00 0.00 C ATOM 370 C PRO A 27 4.608 4.863 -4.422 1.00 0.00 C ATOM 371 O PRO A 27 5.777 5.161 -4.568 1.00 0.00 O ATOM 372 CB PRO A 27 2.556 6.174 -5.148 1.00 0.00 C ATOM 373 CG PRO A 27 2.968 7.449 -5.812 1.00 0.00 C ATOM 374 CD PRO A 27 3.799 8.248 -4.811 1.00 0.00 C ATOM 0 HA PRO A 27 3.059 5.533 -3.159 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.549 5.349 -5.861 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.547 6.255 -4.744 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.548 7.241 -6.711 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.092 8.019 -6.122 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.661 8.714 -5.289 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.216 9.048 -4.356 1.00 0.00 H new ATOM 382 N CYS A 28 4.138 3.655 -4.568 1.00 0.00 N ATOM 383 CA CYS A 28 5.033 2.509 -4.933 1.00 0.00 C ATOM 384 C CYS A 28 4.297 1.601 -5.926 1.00 0.00 C ATOM 385 O CYS A 28 4.645 0.447 -6.083 1.00 0.00 O ATOM 386 CB CYS A 28 5.399 1.728 -3.642 1.00 0.00 C ATOM 387 SG CYS A 28 5.542 2.678 -2.107 1.00 0.00 S ATOM 0 H CYS A 28 3.156 3.405 -4.449 1.00 0.00 H new ATOM 0 HA CYS A 28 5.950 2.869 -5.399 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.646 0.955 -3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.348 1.220 -3.813 1.00 0.00 H new ATOM 392 N ALA A 29 3.300 2.168 -6.567 1.00 0.00 N ATOM 393 CA ALA A 29 2.461 1.437 -7.571 1.00 0.00 C ATOM 394 C ALA A 29 1.605 0.387 -6.848 1.00 0.00 C ATOM 395 O ALA A 29 1.692 0.250 -5.643 1.00 0.00 O ATOM 396 CB ALA A 29 3.372 0.745 -8.623 1.00 0.00 C ATOM 0 H ALA A 29 3.025 3.141 -6.430 1.00 0.00 H new ATOM 0 HA ALA A 29 1.811 2.146 -8.084 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.754 0.216 -9.348 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.971 1.497 -9.137 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.031 0.036 -8.123 1.00 0.00 H new ATOM 402 N GLU A 30 0.806 -0.314 -7.617 1.00 0.00 N ATOM 403 CA GLU A 30 -0.104 -1.382 -7.088 1.00 0.00 C ATOM 404 C GLU A 30 -1.176 -0.789 -6.165 1.00 0.00 C ATOM 405 O GLU A 30 -0.875 -0.144 -5.178 1.00 0.00 O ATOM 406 CB GLU A 30 0.720 -2.450 -6.298 1.00 0.00 C ATOM 407 CG GLU A 30 -0.193 -3.629 -5.878 1.00 0.00 C ATOM 408 CD GLU A 30 -0.588 -4.455 -7.112 1.00 0.00 C ATOM 409 OE1 GLU A 30 0.214 -5.300 -7.479 1.00 0.00 O ATOM 410 OE2 GLU A 30 -1.669 -4.194 -7.617 1.00 0.00 O ATOM 0 H GLU A 30 0.745 -0.185 -8.627 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.595 -1.852 -7.940 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.539 -2.818 -6.916 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.167 -1.994 -5.414 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.325 -4.262 -5.158 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.087 -3.249 -5.384 1.00 0.00 H new