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= -0.054 (180deg=-0.054) 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 57:sc= -0.263 USER MOD Single : A 10 THR OG1 : rot -61:sc=0.000506 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= -2.65 X(o=-2.6,f=-2.3) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.0178 USER MOD Single : A 24 ASN :FLIP amide:sc= -2.02 F(o=-4.9!,f=-2) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.706 -0.952 -6.354 1.00 0.00 N ATOM 2 CA SER A 1 -3.805 -0.404 -5.506 1.00 0.00 C ATOM 3 C SER A 1 -4.320 -1.454 -4.515 1.00 0.00 C ATOM 4 O SER A 1 -4.337 -2.636 -4.802 1.00 0.00 O ATOM 5 CB SER A 1 -4.957 0.061 -6.420 1.00 0.00 C ATOM 6 OG SER A 1 -5.252 -1.063 -7.238 1.00 0.00 O ATOM 0 H3 SER A 1 -2.378 -0.218 -7.014 1.00 0.00 H new ATOM 0 HA SER A 1 -3.417 0.436 -4.930 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.826 0.364 -5.837 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.662 0.921 -7.022 1.00 0.00 H new ATOM 0 HG SER A 1 -5.984 -0.839 -7.850 1.00 0.00 H new ATOM 12 N CYS A 2 -4.722 -0.961 -3.375 1.00 0.00 N ATOM 13 CA CYS A 2 -5.260 -1.810 -2.275 1.00 0.00 C ATOM 14 C CYS A 2 -6.794 -1.660 -2.204 1.00 0.00 C ATOM 15 O CYS A 2 -7.367 -1.664 -1.130 1.00 0.00 O ATOM 16 CB CYS A 2 -4.605 -1.345 -0.961 1.00 0.00 C ATOM 17 SG CYS A 2 -2.943 -0.637 -1.000 1.00 0.00 S ATOM 0 H CYS A 2 -4.698 0.035 -3.154 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.034 -2.862 -2.450 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.266 -0.604 -0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.580 -2.201 -0.287 1.00 0.00 H new ATOM 22 N VAL A 3 -7.383 -1.544 -3.368 1.00 0.00 N ATOM 23 CA VAL A 3 -8.874 -1.380 -3.563 1.00 0.00 C ATOM 24 C VAL A 3 -9.734 -1.944 -2.434 1.00 0.00 C ATOM 25 O VAL A 3 -10.543 -1.250 -1.849 1.00 0.00 O ATOM 26 CB VAL A 3 -9.284 -2.060 -4.883 1.00 0.00 C ATOM 27 CG1 VAL A 3 -10.756 -1.717 -5.221 1.00 0.00 C ATOM 28 CG2 VAL A 3 -8.378 -1.529 -5.989 1.00 0.00 C ATOM 0 H VAL A 3 -6.865 -1.556 -4.247 1.00 0.00 H new ATOM 0 HA VAL A 3 -9.057 -0.306 -3.576 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.187 -3.142 -4.790 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.037 -2.202 -6.156 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.405 -2.070 -4.420 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.863 -0.637 -5.326 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.648 -1.996 -6.936 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.497 -0.449 -6.070 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.340 -1.763 -5.753 1.00 0.00 H new ATOM 38 N TYR A 4 -9.519 -3.203 -2.182 1.00 0.00 N ATOM 39 CA TYR A 4 -10.264 -3.914 -1.113 1.00 0.00 C ATOM 40 C TYR A 4 -9.163 -4.493 -0.236 1.00 0.00 C ATOM 41 O TYR A 4 -9.078 -4.241 0.950 1.00 0.00 O ATOM 42 CB TYR A 4 -11.103 -5.006 -1.757 1.00 0.00 C ATOM 43 CG TYR A 4 -12.481 -4.448 -2.145 1.00 0.00 C ATOM 44 CD1 TYR A 4 -13.451 -4.229 -1.183 1.00 0.00 C ATOM 45 CD2 TYR A 4 -12.771 -4.154 -3.463 1.00 0.00 C ATOM 46 CE1 TYR A 4 -14.685 -3.726 -1.536 1.00 0.00 C ATOM 47 CE2 TYR A 4 -14.005 -3.651 -3.815 1.00 0.00 C ATOM 48 CZ TYR A 4 -14.971 -3.433 -2.854 1.00 0.00 C ATOM 49 OH TYR A 4 -16.206 -2.929 -3.206 1.00 0.00 O ATOM 0 H TYR A 4 -8.844 -3.780 -2.684 1.00 0.00 H new ATOM 0 HA TYR A 4 -10.946 -3.287 -0.538 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.596 -5.393 -2.641 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.221 -5.841 -1.066 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.240 -4.454 -0.148 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -12.024 -4.320 -4.225 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.434 -3.560 -0.775 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -14.217 -3.426 -4.850 1.00 0.00 H new ATOM 0 HH TYR A 4 -16.234 -2.779 -4.174 1.00 0.00 H new ATOM 59 N ILE A 5 -8.352 -5.267 -0.905 1.00 0.00 N ATOM 60 CA ILE A 5 -7.195 -5.945 -0.285 1.00 0.00 C ATOM 61 C ILE A 5 -6.140 -4.885 0.080 1.00 0.00 C ATOM 62 O ILE A 5 -6.107 -3.861 -0.562 1.00 0.00 O ATOM 63 CB ILE A 5 -6.608 -6.945 -1.295 1.00 0.00 C ATOM 64 CG1 ILE A 5 -6.489 -6.303 -2.716 1.00 0.00 C ATOM 65 CG2 ILE A 5 -7.508 -8.193 -1.353 1.00 0.00 C ATOM 66 CD1 ILE A 5 -5.318 -6.942 -3.482 1.00 0.00 C ATOM 0 H ILE A 5 -8.457 -5.460 -1.901 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.500 -6.478 0.615 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.607 -7.227 -0.969 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.418 -6.446 -3.268 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.333 -5.228 -2.627 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.096 -8.906 -2.068 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.554 -8.654 -0.367 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.511 -7.904 -1.666 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.241 -6.490 -4.471 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.391 -6.776 -2.934 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.492 -8.013 -3.585 1.00 0.00 H new ATOM 78 N PRO A 6 -5.315 -5.121 1.070 1.00 0.00 N ATOM 79 CA PRO A 6 -4.068 -4.329 1.297 1.00 0.00 C ATOM 80 C PRO A 6 -3.113 -4.413 0.090 1.00 0.00 C ATOM 81 O PRO A 6 -3.423 -5.029 -0.913 1.00 0.00 O ATOM 82 CB PRO A 6 -3.448 -4.899 2.570 1.00 0.00 C ATOM 83 CG PRO A 6 -4.202 -6.195 2.887 1.00 0.00 C ATOM 84 CD PRO A 6 -5.516 -6.183 2.083 1.00 0.00 C ATOM 0 HA PRO A 6 -4.280 -3.266 1.409 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.385 -5.095 2.428 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.535 -4.190 3.393 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.599 -7.063 2.621 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.408 -6.266 3.955 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.705 -7.149 1.615 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.372 -5.966 2.722 1.00 0.00 H new ATOM 92 N CYS A 7 -1.973 -3.787 0.235 1.00 0.00 N ATOM 93 CA CYS A 7 -0.952 -3.786 -0.862 1.00 0.00 C ATOM 94 C CYS A 7 -0.190 -5.114 -0.846 1.00 0.00 C ATOM 95 O CYS A 7 -0.072 -5.767 -1.865 1.00 0.00 O ATOM 96 CB CYS A 7 0.041 -2.626 -0.653 1.00 0.00 C ATOM 97 SG CYS A 7 1.228 -2.338 -1.987 1.00 0.00 S ATOM 0 H CYS A 7 -1.702 -3.272 1.072 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.455 -3.660 -1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.530 -1.710 -0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.597 -2.813 0.266 1.00 0.00 H new ATOM 102 N THR A 8 0.293 -5.451 0.327 1.00 0.00 N ATOM 103 CA THR A 8 1.074 -6.711 0.582 1.00 0.00 C ATOM 104 C THR A 8 2.016 -7.127 -0.545 1.00 0.00 C ATOM 105 O THR A 8 2.149 -8.285 -0.894 1.00 0.00 O ATOM 106 CB THR A 8 0.076 -7.861 0.883 1.00 0.00 C ATOM 107 OG1 THR A 8 -1.054 -7.689 0.037 1.00 0.00 O ATOM 108 CG2 THR A 8 -0.449 -7.648 2.281 1.00 0.00 C ATOM 0 H THR A 8 0.172 -4.875 1.160 1.00 0.00 H new ATOM 0 HA THR A 8 1.723 -6.502 1.432 1.00 0.00 H new ATOM 0 HB THR A 8 0.558 -8.829 0.750 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.763 -7.671 -0.898 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.156 -8.440 2.529 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.380 -7.668 2.988 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.951 -6.682 2.338 1.00 0.00 H new ATOM 116 N VAL A 9 2.645 -6.116 -1.071 1.00 0.00 N ATOM 117 CA VAL A 9 3.614 -6.310 -2.184 1.00 0.00 C ATOM 118 C VAL A 9 4.727 -5.276 -1.984 1.00 0.00 C ATOM 119 O VAL A 9 5.853 -5.620 -1.682 1.00 0.00 O ATOM 120 CB VAL A 9 2.877 -6.101 -3.553 1.00 0.00 C ATOM 121 CG1 VAL A 9 3.901 -5.986 -4.711 1.00 0.00 C ATOM 122 CG2 VAL A 9 1.970 -7.318 -3.848 1.00 0.00 C ATOM 0 H VAL A 9 2.527 -5.148 -0.772 1.00 0.00 H new ATOM 0 HA VAL A 9 4.036 -7.315 -2.190 1.00 0.00 H new ATOM 0 HB VAL A 9 2.289 -5.186 -3.483 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.371 -5.841 -5.652 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.560 -5.136 -4.531 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.493 -6.899 -4.765 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.460 -7.169 -4.800 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.578 -8.221 -3.900 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.232 -7.423 -3.053 1.00 0.00 H new ATOM 132 N THR A 10 4.359 -4.032 -2.159 1.00 0.00 N ATOM 133 CA THR A 10 5.332 -2.907 -1.997 1.00 0.00 C ATOM 134 C THR A 10 5.412 -2.509 -0.515 1.00 0.00 C ATOM 135 O THR A 10 6.273 -1.746 -0.124 1.00 0.00 O ATOM 136 CB THR A 10 4.872 -1.702 -2.855 1.00 0.00 C ATOM 137 OG1 THR A 10 3.717 -1.192 -2.215 1.00 0.00 O ATOM 138 CG2 THR A 10 4.366 -2.114 -4.255 1.00 0.00 C ATOM 0 H THR A 10 3.413 -3.744 -2.411 1.00 0.00 H new ATOM 0 HA THR A 10 6.321 -3.222 -2.331 1.00 0.00 H new ATOM 0 HB THR A 10 5.716 -1.020 -2.954 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.023 -1.884 -2.193 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.059 -1.226 -4.807 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.166 -2.619 -4.797 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.516 -2.789 -4.151 1.00 0.00 H new ATOM 146 N ALA A 11 4.504 -3.042 0.267 1.00 0.00 N ATOM 147 CA ALA A 11 4.459 -2.753 1.728 1.00 0.00 C ATOM 148 C ALA A 11 5.798 -3.101 2.410 1.00 0.00 C ATOM 149 O ALA A 11 6.069 -2.649 3.505 1.00 0.00 O ATOM 150 CB ALA A 11 3.322 -3.574 2.347 1.00 0.00 C ATOM 0 H ALA A 11 3.777 -3.680 -0.058 1.00 0.00 H new ATOM 0 HA ALA A 11 4.284 -1.688 1.878 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.272 -3.377 3.418 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.377 -3.295 1.882 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.508 -4.635 2.182 1.00 0.00 H new ATOM 156 N LEU A 12 6.582 -3.899 1.724 1.00 0.00 N ATOM 157 CA LEU A 12 7.915 -4.343 2.223 1.00 0.00 C ATOM 158 C LEU A 12 8.817 -3.164 2.608 1.00 0.00 C ATOM 159 O LEU A 12 9.535 -3.236 3.588 1.00 0.00 O ATOM 160 CB LEU A 12 8.605 -5.180 1.124 1.00 0.00 C ATOM 161 CG LEU A 12 8.008 -6.614 1.082 1.00 0.00 C ATOM 162 CD1 LEU A 12 8.406 -7.288 -0.249 1.00 0.00 C ATOM 163 CD2 LEU A 12 8.575 -7.454 2.251 1.00 0.00 C ATOM 0 H LEU A 12 6.339 -4.272 0.806 1.00 0.00 H new ATOM 0 HA LEU A 12 7.755 -4.937 3.123 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.477 -4.697 0.155 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.677 -5.231 1.315 1.00 0.00 H new ATOM 0 HG LEU A 12 6.923 -6.553 1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.990 -8.295 -0.285 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.017 -6.704 -1.083 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.492 -7.341 -0.319 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.153 -8.458 2.216 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.660 -7.513 2.164 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.313 -6.983 3.198 1.00 0.00 H new ATOM 175 N LEU A 13 8.750 -2.114 1.826 1.00 0.00 N ATOM 176 CA LEU A 13 9.571 -0.907 2.087 1.00 0.00 C ATOM 177 C LEU A 13 8.836 0.079 3.009 1.00 0.00 C ATOM 178 O LEU A 13 9.411 1.055 3.451 1.00 0.00 O ATOM 179 CB LEU A 13 9.917 -0.235 0.729 1.00 0.00 C ATOM 180 CG LEU A 13 8.635 0.276 0.011 1.00 0.00 C ATOM 181 CD1 LEU A 13 8.691 1.813 -0.167 1.00 0.00 C ATOM 182 CD2 LEU A 13 8.515 -0.389 -1.381 1.00 0.00 C ATOM 0 H LEU A 13 8.148 -2.049 1.005 1.00 0.00 H new ATOM 0 HA LEU A 13 10.488 -1.202 2.597 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.600 0.598 0.896 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.435 -0.949 0.089 1.00 0.00 H new ATOM 0 HG LEU A 13 7.770 0.017 0.622 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.787 2.154 -0.671 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.764 2.290 0.810 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.562 2.078 -0.766 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.616 -0.028 -1.880 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.389 -0.137 -1.981 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.455 -1.471 -1.263 1.00 0.00 H new ATOM 194 N GLY A 14 7.587 -0.223 3.263 1.00 0.00 N ATOM 195 CA GLY A 14 6.726 0.624 4.142 1.00 0.00 C ATOM 196 C GLY A 14 5.689 1.396 3.327 1.00 0.00 C ATOM 197 O GLY A 14 5.296 2.480 3.717 1.00 0.00 O ATOM 0 H GLY A 14 7.116 -1.046 2.886 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.221 -0.005 4.875 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.349 1.324 4.699 1.00 0.00 H new ATOM 201 N CYS A 15 5.273 0.823 2.223 1.00 0.00 N ATOM 202 CA CYS A 15 4.260 1.516 1.370 1.00 0.00 C ATOM 203 C CYS A 15 2.821 1.329 1.896 1.00 0.00 C ATOM 204 O CYS A 15 2.061 0.488 1.454 1.00 0.00 O ATOM 205 CB CYS A 15 4.392 0.988 -0.079 1.00 0.00 C ATOM 206 SG CYS A 15 4.041 2.250 -1.330 1.00 0.00 S ATOM 0 H CYS A 15 5.588 -0.084 1.880 1.00 0.00 H new ATOM 0 HA CYS A 15 4.456 2.588 1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.402 0.607 -0.230 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.710 0.149 -0.217 1.00 0.00 H new ATOM 211 N SER A 16 2.524 2.168 2.856 1.00 0.00 N ATOM 212 CA SER A 16 1.196 2.212 3.546 1.00 0.00 C ATOM 213 C SER A 16 0.055 2.517 2.570 1.00 0.00 C ATOM 214 O SER A 16 0.073 3.525 1.891 1.00 0.00 O ATOM 215 CB SER A 16 1.226 3.296 4.614 1.00 0.00 C ATOM 216 OG SER A 16 2.262 2.897 5.500 1.00 0.00 O ATOM 0 H SER A 16 3.185 2.861 3.207 1.00 0.00 H new ATOM 0 HA SER A 16 1.016 1.231 3.987 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.431 4.275 4.180 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.269 3.370 5.131 1.00 0.00 H new ATOM 0 HG SER A 16 2.345 3.553 6.223 1.00 0.00 H new ATOM 222 N CYS A 17 -0.905 1.632 2.547 1.00 0.00 N ATOM 223 CA CYS A 17 -2.089 1.782 1.646 1.00 0.00 C ATOM 224 C CYS A 17 -2.952 3.022 1.940 1.00 0.00 C ATOM 225 O CYS A 17 -3.928 2.961 2.663 1.00 0.00 O ATOM 226 CB CYS A 17 -2.938 0.511 1.768 1.00 0.00 C ATOM 227 SG CYS A 17 -2.325 -0.948 0.897 1.00 0.00 S ATOM 0 H CYS A 17 -0.920 0.793 3.127 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.714 1.925 0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.033 0.263 2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.940 0.733 1.401 1.00 0.00 H new ATOM 232 N SER A 18 -2.544 4.119 1.355 1.00 0.00 N ATOM 233 CA SER A 18 -3.273 5.412 1.530 1.00 0.00 C ATOM 234 C SER A 18 -4.269 5.475 0.369 1.00 0.00 C ATOM 235 O SER A 18 -3.857 5.340 -0.765 1.00 0.00 O ATOM 236 CB SER A 18 -2.278 6.582 1.447 1.00 0.00 C ATOM 237 OG SER A 18 -1.253 6.243 2.371 1.00 0.00 O ATOM 0 H SER A 18 -1.722 4.174 0.753 1.00 0.00 H new ATOM 0 HA SER A 18 -3.776 5.478 2.495 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.881 6.695 0.438 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.753 7.527 1.710 1.00 0.00 H new ATOM 0 HG SER A 18 -0.571 6.947 2.376 1.00 0.00 H new ATOM 243 N ASN A 19 -5.530 5.667 0.683 1.00 0.00 N ATOM 244 CA ASN A 19 -6.632 5.752 -0.339 1.00 0.00 C ATOM 245 C ASN A 19 -6.512 4.615 -1.364 1.00 0.00 C ATOM 246 O ASN A 19 -6.627 4.793 -2.561 1.00 0.00 O ATOM 247 CB ASN A 19 -6.584 7.150 -1.058 1.00 0.00 C ATOM 248 CG ASN A 19 -5.225 7.477 -1.691 1.00 0.00 C ATOM 249 OD1 ASN A 19 -4.937 7.099 -2.809 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.362 8.177 -1.007 1.00 0.00 N ATOM 0 H ASN A 19 -5.855 5.773 1.644 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.591 5.647 0.169 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.350 7.176 -1.833 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.834 7.928 -0.336 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.453 8.403 -1.412 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.596 8.498 -0.068 1.00 0.00 H new ATOM 257 N ARG A 20 -6.276 3.460 -0.797 1.00 0.00 N ATOM 258 CA ARG A 20 -6.112 2.183 -1.566 1.00 0.00 C ATOM 259 C ARG A 20 -4.999 2.280 -2.621 1.00 0.00 C ATOM 260 O ARG A 20 -5.095 1.763 -3.716 1.00 0.00 O ATOM 261 CB ARG A 20 -7.463 1.815 -2.245 1.00 0.00 C ATOM 262 CG ARG A 20 -8.412 1.139 -1.215 1.00 0.00 C ATOM 263 CD ARG A 20 -9.755 1.861 -1.238 1.00 0.00 C ATOM 264 NE ARG A 20 -9.584 3.177 -0.546 1.00 0.00 N ATOM 265 CZ ARG A 20 -10.601 3.970 -0.318 1.00 0.00 C ATOM 266 NH1 ARG A 20 -11.805 3.630 -0.694 1.00 0.00 N ATOM 267 NH2 ARG A 20 -10.371 5.100 0.291 1.00 0.00 N ATOM 0 H ARG A 20 -6.186 3.343 0.212 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.820 1.402 -0.864 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.932 2.712 -2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.286 1.142 -3.084 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.546 0.085 -1.460 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.977 1.182 -0.216 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.090 2.011 -2.264 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.517 1.264 -0.738 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.653 3.463 -0.245 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.959 2.741 -1.169 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.591 4.254 -0.512 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.422 5.343 0.574 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.140 5.741 0.484 1.00 0.00 H new ATOM 281 N VAL A 21 -3.970 2.983 -2.236 1.00 0.00 N ATOM 282 CA VAL A 21 -2.773 3.186 -3.109 1.00 0.00 C ATOM 283 C VAL A 21 -1.555 2.992 -2.198 1.00 0.00 C ATOM 284 O VAL A 21 -1.427 3.708 -1.222 1.00 0.00 O ATOM 285 CB VAL A 21 -2.790 4.620 -3.714 1.00 0.00 C ATOM 286 CG1 VAL A 21 -1.434 4.934 -4.400 1.00 0.00 C ATOM 287 CG2 VAL A 21 -3.894 4.691 -4.788 1.00 0.00 C ATOM 0 H VAL A 21 -3.905 3.439 -1.326 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.755 2.487 -3.946 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.970 5.338 -2.914 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.462 5.940 -4.818 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.631 4.868 -3.666 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.255 4.214 -5.199 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.917 5.691 -5.221 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.687 3.962 -5.571 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.859 4.470 -4.333 1.00 0.00 H new ATOM 297 N CYS A 22 -0.702 2.047 -2.521 1.00 0.00 N ATOM 298 CA CYS A 22 0.516 1.805 -1.677 1.00 0.00 C ATOM 299 C CYS A 22 1.269 3.154 -1.613 1.00 0.00 C ATOM 300 O CYS A 22 1.620 3.703 -2.639 1.00 0.00 O ATOM 301 CB CYS A 22 1.360 0.713 -2.348 1.00 0.00 C ATOM 302 SG CYS A 22 0.525 -0.750 -3.021 1.00 0.00 S ATOM 0 H CYS A 22 -0.795 1.434 -3.331 1.00 0.00 H new ATOM 0 HA CYS A 22 0.278 1.466 -0.669 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.915 1.179 -3.162 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.093 0.368 -1.619 1.00 0.00 H new ATOM 307 N TYR A 23 1.483 3.637 -0.412 1.00 0.00 N ATOM 308 CA TYR A 23 2.190 4.948 -0.207 1.00 0.00 C ATOM 309 C TYR A 23 3.267 5.010 0.890 1.00 0.00 C ATOM 310 O TYR A 23 3.071 4.520 1.982 1.00 0.00 O ATOM 311 CB TYR A 23 1.115 6.007 0.099 1.00 0.00 C ATOM 312 CG TYR A 23 1.135 7.107 -0.960 1.00 0.00 C ATOM 313 CD1 TYR A 23 2.114 8.080 -0.942 1.00 0.00 C ATOM 314 CD2 TYR A 23 0.168 7.137 -1.941 1.00 0.00 C ATOM 315 CE1 TYR A 23 2.121 9.071 -1.896 1.00 0.00 C ATOM 316 CE2 TYR A 23 0.175 8.128 -2.895 1.00 0.00 C ATOM 317 CZ TYR A 23 1.152 9.103 -2.880 1.00 0.00 C ATOM 318 OH TYR A 23 1.159 10.097 -3.838 1.00 0.00 O ATOM 0 H TYR A 23 1.194 3.173 0.449 1.00 0.00 H new ATOM 0 HA TYR A 23 2.747 5.119 -1.128 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.131 5.538 0.127 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.291 6.439 1.084 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.876 8.063 -0.177 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.600 6.378 -1.961 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.890 9.829 -1.876 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.588 8.143 -3.660 1.00 0.00 H new ATOM 0 HH TYR A 23 0.407 9.965 -4.452 1.00 0.00 H new ATOM 328 N ASN A 24 4.372 5.631 0.558 1.00 0.00 N ATOM 329 CA ASN A 24 5.514 5.786 1.516 1.00 0.00 C ATOM 330 C ASN A 24 6.140 7.149 1.190 1.00 0.00 C ATOM 331 O ASN A 24 7.293 7.256 0.817 1.00 0.00 O ATOM 332 CB ASN A 24 6.534 4.633 1.296 1.00 0.00 C ATOM 333 CG ASN A 24 7.355 4.400 2.553 1.00 0.00 C ATOM 334 OD1 ASN A 24 7.996 3.276 2.631 1.00 0.00 O flip ATOM 335 ND2 ASN A 24 7.432 5.208 3.458 1.00 0.00 N flip ATOM 0 H ASN A 24 4.535 6.047 -0.359 1.00 0.00 H new ATOM 0 HA ASN A 24 5.197 5.741 2.558 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.005 3.719 1.025 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.194 4.878 0.464 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.928 6.092 3.396 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.001 5.002 4.279 1.00 0.00 H new ATOM 342 N GLY A 25 5.326 8.168 1.349 1.00 0.00 N ATOM 343 CA GLY A 25 5.744 9.566 1.075 1.00 0.00 C ATOM 344 C GLY A 25 5.530 9.843 -0.426 1.00 0.00 C ATOM 345 O GLY A 25 5.219 10.943 -0.837 1.00 0.00 O ATOM 0 H GLY A 25 4.361 8.076 1.668 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.161 10.263 1.678 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.791 9.710 1.343 1.00 0.00 H new ATOM 349 N ILE A 26 5.718 8.791 -1.179 1.00 0.00 N ATOM 350 CA ILE A 26 5.573 8.778 -2.660 1.00 0.00 C ATOM 351 C ILE A 26 5.124 7.324 -2.954 1.00 0.00 C ATOM 352 O ILE A 26 5.566 6.418 -2.271 1.00 0.00 O ATOM 353 CB ILE A 26 6.966 9.139 -3.283 1.00 0.00 C ATOM 354 CG1 ILE A 26 6.780 9.828 -4.664 1.00 0.00 C ATOM 355 CG2 ILE A 26 7.872 7.895 -3.441 1.00 0.00 C ATOM 356 CD1 ILE A 26 7.964 10.771 -4.946 1.00 0.00 C ATOM 0 H ILE A 26 5.983 7.884 -0.796 1.00 0.00 H new ATOM 0 HA ILE A 26 4.862 9.492 -3.077 1.00 0.00 H new ATOM 0 HB ILE A 26 7.457 9.826 -2.594 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.709 9.075 -5.449 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.846 10.390 -4.676 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.826 8.193 -3.876 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.044 7.444 -2.464 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.385 7.171 -4.095 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.825 11.249 -5.916 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.015 11.534 -4.169 1.00 0.00 H new ATOM 0 HD13 ILE A 26 8.891 10.198 -4.953 1.00 0.00 H new ATOM 368 N PRO A 27 4.276 7.113 -3.932 1.00 0.00 N ATOM 369 CA PRO A 27 3.635 5.793 -4.153 1.00 0.00 C ATOM 370 C PRO A 27 4.660 4.729 -4.580 1.00 0.00 C ATOM 371 O PRO A 27 5.829 5.017 -4.754 1.00 0.00 O ATOM 372 CB PRO A 27 2.573 6.032 -5.207 1.00 0.00 C ATOM 373 CG PRO A 27 2.897 7.338 -5.858 1.00 0.00 C ATOM 374 CD PRO A 27 3.831 8.111 -4.935 1.00 0.00 C ATOM 0 HA PRO A 27 3.194 5.398 -3.238 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.568 5.225 -5.940 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.581 6.060 -4.757 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.370 7.173 -6.826 1.00 0.00 H new ATOM 0 HG3 PRO A 27 1.986 7.908 -6.041 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.677 8.526 -5.484 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.317 8.947 -4.461 1.00 0.00 H new ATOM 382 N CYS A 28 4.169 3.527 -4.732 1.00 0.00 N ATOM 383 CA CYS A 28 5.031 2.372 -5.146 1.00 0.00 C ATOM 384 C CYS A 28 4.224 1.461 -6.084 1.00 0.00 C ATOM 385 O CYS A 28 4.521 0.291 -6.224 1.00 0.00 O ATOM 386 CB CYS A 28 5.474 1.597 -3.875 1.00 0.00 C ATOM 387 SG CYS A 28 5.745 2.561 -2.367 1.00 0.00 S ATOM 0 H CYS A 28 3.188 3.289 -4.584 1.00 0.00 H new ATOM 0 HA CYS A 28 5.918 2.722 -5.673 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.719 0.841 -3.661 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.398 1.068 -4.108 1.00 0.00 H new ATOM 392 N ALA A 29 3.223 2.049 -6.701 1.00 0.00 N ATOM 393 CA ALA A 29 2.315 1.329 -7.655 1.00 0.00 C ATOM 394 C ALA A 29 1.426 0.328 -6.899 1.00 0.00 C ATOM 395 O ALA A 29 1.586 0.142 -5.708 1.00 0.00 O ATOM 396 CB ALA A 29 3.157 0.576 -8.721 1.00 0.00 C ATOM 0 H ALA A 29 2.991 3.034 -6.577 1.00 0.00 H new ATOM 0 HA ALA A 29 1.678 2.063 -8.148 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.491 0.056 -9.410 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.766 1.291 -9.275 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.806 -0.148 -8.228 1.00 0.00 H new ATOM 402 N GLU A 30 0.520 -0.272 -7.634 1.00 0.00 N ATOM 403 CA GLU A 30 -0.451 -1.283 -7.095 1.00 0.00 C ATOM 404 C GLU A 30 -1.456 -0.633 -6.135 1.00 0.00 C ATOM 405 O GLU A 30 -1.090 0.116 -5.249 1.00 0.00 O ATOM 406 CB GLU A 30 0.324 -2.428 -6.354 1.00 0.00 C ATOM 407 CG GLU A 30 -0.649 -3.508 -5.805 1.00 0.00 C ATOM 408 CD GLU A 30 -1.543 -4.066 -6.930 1.00 0.00 C ATOM 409 OE1 GLU A 30 -0.989 -4.747 -7.778 1.00 0.00 O ATOM 410 OE2 GLU A 30 -2.729 -3.781 -6.878 1.00 0.00 O ATOM 0 H GLU A 30 0.409 -0.094 -8.632 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.004 -1.701 -7.936 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.035 -2.891 -7.039 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.902 -2.005 -5.532 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.080 -4.319 -5.351 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.271 -3.078 -5.020 1.00 0.00 H new