USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 173 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 GLY H1 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.385 (180deg=-0.385) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0415 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.251 K(o=-0.25,f=-0.8) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 80:sc= 0.518 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0225 USER MOD Single : A 21 ASN : amide:sc= 0.568 K(o=0.57,f=-0.0037) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= 1.09 (180deg=0.797) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.704 8.671 0.557 1.00 0.00 N ATOM 2 CA GLY A 1 4.954 9.681 -0.162 1.00 0.00 C ATOM 3 C GLY A 1 4.637 9.265 -1.584 1.00 0.00 C ATOM 4 O GLY A 1 3.710 9.791 -2.200 1.00 0.00 O ATOM 0 H2 GLY A 1 5.896 9.003 1.524 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.024 9.886 0.369 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.524 10.610 -0.177 1.00 0.00 H new ATOM 8 N SER A 2 5.405 8.322 -2.102 1.00 0.00 N ATOM 9 CA SER A 2 5.211 7.832 -3.452 1.00 0.00 C ATOM 10 C SER A 2 4.243 6.653 -3.459 1.00 0.00 C ATOM 11 O SER A 2 3.816 6.168 -2.403 1.00 0.00 O ATOM 12 CB SER A 2 6.558 7.426 -4.058 1.00 0.00 C ATOM 13 OG SER A 2 6.447 7.166 -5.450 1.00 0.00 O ATOM 0 H SER A 2 6.175 7.878 -1.601 1.00 0.00 H new ATOM 0 HA SER A 2 4.780 8.629 -4.057 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.286 8.220 -3.892 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.933 6.538 -3.550 1.00 0.00 H new ATOM 0 HG SER A 2 7.324 6.911 -5.806 1.00 0.00 H new ATOM 19 N LEU A 3 3.905 6.193 -4.653 1.00 0.00 N ATOM 20 CA LEU A 3 2.999 5.068 -4.813 1.00 0.00 C ATOM 21 C LEU A 3 3.693 3.770 -4.425 1.00 0.00 C ATOM 22 O LEU A 3 4.783 3.463 -4.907 1.00 0.00 O ATOM 23 CB LEU A 3 2.493 4.986 -6.256 1.00 0.00 C ATOM 24 CG LEU A 3 1.659 6.182 -6.721 1.00 0.00 C ATOM 25 CD1 LEU A 3 1.262 6.018 -8.180 1.00 0.00 C ATOM 26 CD2 LEU A 3 0.423 6.343 -5.848 1.00 0.00 C ATOM 0 H LEU A 3 4.247 6.585 -5.530 1.00 0.00 H new ATOM 0 HA LEU A 3 2.144 5.219 -4.154 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.351 4.881 -6.920 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.894 4.082 -6.364 1.00 0.00 H new ATOM 0 HG LEU A 3 2.266 7.082 -6.627 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.669 6.877 -8.495 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.159 5.951 -8.796 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.673 5.108 -8.297 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.158 7.198 -6.194 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.187 5.441 -5.910 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.727 6.505 -4.814 1.00 0.00 H new ATOM 38 N CYS A 4 3.055 3.013 -3.554 1.00 0.00 N ATOM 39 CA CYS A 4 3.597 1.748 -3.099 1.00 0.00 C ATOM 40 C CYS A 4 3.116 0.629 -4.015 1.00 0.00 C ATOM 41 O CYS A 4 1.944 0.596 -4.392 1.00 0.00 O ATOM 42 CB CYS A 4 3.160 1.515 -1.657 1.00 0.00 C ATOM 43 SG CYS A 4 3.796 0.012 -0.859 1.00 0.00 S ATOM 0 H CYS A 4 2.153 3.255 -3.144 1.00 0.00 H new ATOM 0 HA CYS A 4 4.686 1.764 -3.133 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.468 2.375 -1.062 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.071 1.483 -1.630 1.00 0.00 H new ATOM 48 N GLY A 5 4.021 -0.269 -4.386 1.00 0.00 N ATOM 49 CA GLY A 5 3.670 -1.368 -5.274 1.00 0.00 C ATOM 50 C GLY A 5 2.903 -2.478 -4.579 1.00 0.00 C ATOM 51 O GLY A 5 3.189 -3.655 -4.785 1.00 0.00 O ATOM 0 H GLY A 5 4.996 -0.258 -4.088 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.071 -0.983 -6.099 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.581 -1.781 -5.708 1.00 0.00 H new ATOM 55 N ASP A 6 1.926 -2.100 -3.767 1.00 0.00 N ATOM 56 CA ASP A 6 1.104 -3.058 -3.043 1.00 0.00 C ATOM 57 C ASP A 6 -0.274 -2.453 -2.794 1.00 0.00 C ATOM 58 O ASP A 6 -0.460 -1.238 -2.924 1.00 0.00 O ATOM 59 CB ASP A 6 1.766 -3.449 -1.718 1.00 0.00 C ATOM 60 CG ASP A 6 1.162 -4.701 -1.100 1.00 0.00 C ATOM 61 OD1 ASP A 6 0.249 -5.300 -1.716 1.00 0.00 O ATOM 62 OD2 ASP A 6 1.601 -5.084 0.002 1.00 0.00 O ATOM 0 H ASP A 6 1.682 -1.125 -3.592 1.00 0.00 H new ATOM 0 HA ASP A 6 0.998 -3.962 -3.643 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.831 -3.610 -1.884 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.674 -2.622 -1.014 1.00 0.00 H new ATOM 67 N THR A 7 -1.230 -3.289 -2.434 1.00 0.00 N ATOM 68 CA THR A 7 -2.582 -2.835 -2.165 1.00 0.00 C ATOM 69 C THR A 7 -3.027 -3.259 -0.772 1.00 0.00 C ATOM 70 O THR A 7 -2.753 -4.375 -0.333 1.00 0.00 O ATOM 71 CB THR A 7 -3.574 -3.376 -3.204 1.00 0.00 C ATOM 72 OG1 THR A 7 -3.453 -4.801 -3.307 1.00 0.00 O ATOM 73 CG2 THR A 7 -3.338 -2.742 -4.568 1.00 0.00 C ATOM 0 H THR A 7 -1.094 -4.293 -2.320 1.00 0.00 H new ATOM 0 HA THR A 7 -2.574 -1.747 -2.226 1.00 0.00 H new ATOM 0 HB THR A 7 -4.581 -3.120 -2.873 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.091 -5.136 -3.971 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.055 -3.143 -5.285 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.465 -1.662 -4.494 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.325 -2.966 -4.903 1.00 0.00 H new ATOM 81 N CYS A 8 -3.710 -2.368 -0.073 1.00 0.00 N ATOM 82 CA CYS A 8 -4.167 -2.674 1.277 1.00 0.00 C ATOM 83 C CYS A 8 -5.622 -3.122 1.272 1.00 0.00 C ATOM 84 O CYS A 8 -6.142 -3.576 2.287 1.00 0.00 O ATOM 85 CB CYS A 8 -3.980 -1.470 2.207 1.00 0.00 C ATOM 86 SG CYS A 8 -3.945 -1.900 3.981 1.00 0.00 S ATOM 0 H CYS A 8 -3.959 -1.438 -0.410 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.558 -3.495 1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.050 -0.965 1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.788 -0.760 2.032 1.00 0.00 H new ATOM 91 N PHE A 9 -6.282 -2.994 0.123 1.00 0.00 N ATOM 92 CA PHE A 9 -7.677 -3.391 0.010 1.00 0.00 C ATOM 93 C PHE A 9 -7.815 -4.908 0.115 1.00 0.00 C ATOM 94 O PHE A 9 -8.867 -5.416 0.493 1.00 0.00 O ATOM 95 CB PHE A 9 -8.296 -2.849 -1.292 1.00 0.00 C ATOM 96 CG PHE A 9 -7.976 -3.622 -2.547 1.00 0.00 C ATOM 97 CD1 PHE A 9 -8.655 -4.792 -2.860 1.00 0.00 C ATOM 98 CD2 PHE A 9 -7.019 -3.156 -3.429 1.00 0.00 C ATOM 99 CE1 PHE A 9 -8.375 -5.483 -4.023 1.00 0.00 C ATOM 100 CE2 PHE A 9 -6.738 -3.842 -4.596 1.00 0.00 C ATOM 101 CZ PHE A 9 -7.415 -5.006 -4.893 1.00 0.00 C ATOM 0 H PHE A 9 -5.874 -2.621 -0.735 1.00 0.00 H new ATOM 0 HA PHE A 9 -8.231 -2.953 0.840 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.379 -2.821 -1.172 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -7.964 -1.820 -1.428 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.411 -5.166 -2.186 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.484 -2.245 -3.204 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -8.906 -6.395 -4.251 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.988 -3.466 -5.276 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.195 -5.543 -5.804 1.00 0.00 H new ATOM 111 N VAL A 10 -6.744 -5.624 -0.220 1.00 0.00 N ATOM 112 CA VAL A 10 -6.749 -7.080 -0.154 1.00 0.00 C ATOM 113 C VAL A 10 -6.653 -7.552 1.292 1.00 0.00 C ATOM 114 O VAL A 10 -7.526 -8.264 1.785 1.00 0.00 O ATOM 115 CB VAL A 10 -5.583 -7.690 -0.964 1.00 0.00 C ATOM 116 CG1 VAL A 10 -5.637 -9.212 -0.928 1.00 0.00 C ATOM 117 CG2 VAL A 10 -5.603 -7.190 -2.400 1.00 0.00 C ATOM 0 H VAL A 10 -5.864 -5.219 -0.539 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.690 -7.418 -0.589 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.649 -7.370 -0.503 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.807 -9.619 -1.505 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.564 -9.554 0.104 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.579 -9.553 -1.358 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.773 -7.633 -2.951 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.544 -7.474 -2.871 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.506 -6.104 -2.409 1.00 0.00 H new ATOM 127 N LEU A 11 -5.587 -7.146 1.964 1.00 0.00 N ATOM 128 CA LEU A 11 -5.373 -7.517 3.356 1.00 0.00 C ATOM 129 C LEU A 11 -4.528 -6.457 4.052 1.00 0.00 C ATOM 130 O LEU A 11 -4.928 -5.892 5.068 1.00 0.00 O ATOM 131 CB LEU A 11 -4.690 -8.895 3.434 1.00 0.00 C ATOM 132 CG LEU A 11 -4.843 -9.657 4.762 1.00 0.00 C ATOM 133 CD1 LEU A 11 -3.993 -9.038 5.862 1.00 0.00 C ATOM 134 CD2 LEU A 11 -6.305 -9.708 5.184 1.00 0.00 C ATOM 0 H LEU A 11 -4.854 -6.558 1.567 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.336 -7.580 3.863 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.087 -9.519 2.634 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.626 -8.761 3.237 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.489 -10.675 4.601 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.126 -9.602 6.785 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.943 -9.064 5.569 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.300 -8.004 6.021 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.393 -10.251 6.125 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.682 -8.693 5.313 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.888 -10.216 4.416 1.00 0.00 H new ATOM 146 N GLY A 12 -3.355 -6.203 3.496 1.00 0.00 N ATOM 147 CA GLY A 12 -2.453 -5.225 4.063 1.00 0.00 C ATOM 148 C GLY A 12 -1.141 -5.190 3.314 1.00 0.00 C ATOM 149 O GLY A 12 -0.718 -6.209 2.771 1.00 0.00 O ATOM 0 H GLY A 12 -3.009 -6.662 2.653 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.917 -4.239 4.034 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.270 -5.461 5.111 1.00 0.00 H new ATOM 153 N CYS A 13 -0.513 -4.024 3.273 1.00 0.00 N ATOM 154 CA CYS A 13 0.756 -3.853 2.572 1.00 0.00 C ATOM 155 C CYS A 13 1.857 -4.681 3.239 1.00 0.00 C ATOM 156 O CYS A 13 2.004 -4.664 4.464 1.00 0.00 O ATOM 157 CB CYS A 13 1.136 -2.373 2.558 1.00 0.00 C ATOM 158 SG CYS A 13 -0.298 -1.244 2.657 1.00 0.00 S ATOM 0 H CYS A 13 -0.862 -3.176 3.719 1.00 0.00 H new ATOM 0 HA CYS A 13 0.644 -4.204 1.546 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.804 -2.171 3.395 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.693 -2.159 1.646 1.00 0.00 H new ATOM 163 N ASN A 14 2.603 -5.429 2.432 1.00 0.00 N ATOM 164 CA ASN A 14 3.664 -6.292 2.930 1.00 0.00 C ATOM 165 C ASN A 14 4.893 -5.502 3.391 1.00 0.00 C ATOM 166 O ASN A 14 5.535 -5.866 4.378 1.00 0.00 O ATOM 167 CB ASN A 14 4.065 -7.322 1.863 1.00 0.00 C ATOM 168 CG ASN A 14 5.020 -6.774 0.814 1.00 0.00 C ATOM 169 OD1 ASN A 14 4.720 -5.808 0.119 1.00 0.00 O ATOM 170 ND2 ASN A 14 6.186 -7.393 0.694 1.00 0.00 N ATOM 0 H ASN A 14 2.488 -5.453 1.419 1.00 0.00 H new ATOM 0 HA ASN A 14 3.268 -6.812 3.802 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.529 -8.178 2.353 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.166 -7.688 1.367 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.867 -7.069 0.007 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.402 -8.193 1.288 1.00 0.00 H new ATOM 177 N ASP A 15 5.233 -4.441 2.666 1.00 0.00 N ATOM 178 CA ASP A 15 6.398 -3.622 3.002 1.00 0.00 C ATOM 179 C ASP A 15 6.182 -2.891 4.324 1.00 0.00 C ATOM 180 O ASP A 15 5.153 -2.250 4.527 1.00 0.00 O ATOM 181 CB ASP A 15 6.687 -2.618 1.876 1.00 0.00 C ATOM 182 CG ASP A 15 7.898 -1.727 2.138 1.00 0.00 C ATOM 183 OD1 ASP A 15 8.640 -1.974 3.116 1.00 0.00 O ATOM 184 OD2 ASP A 15 8.108 -0.774 1.360 1.00 0.00 O ATOM 0 H ASP A 15 4.720 -4.126 1.842 1.00 0.00 H new ATOM 0 HA ASP A 15 7.260 -4.280 3.113 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.845 -3.165 0.946 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.809 -1.988 1.730 1.00 0.00 H new ATOM 189 N SER A 16 7.164 -2.991 5.211 1.00 0.00 N ATOM 190 CA SER A 16 7.107 -2.345 6.515 1.00 0.00 C ATOM 191 C SER A 16 7.282 -0.834 6.383 1.00 0.00 C ATOM 192 O SER A 16 6.886 -0.068 7.261 1.00 0.00 O ATOM 193 CB SER A 16 8.184 -2.928 7.427 1.00 0.00 C ATOM 194 OG SER A 16 8.113 -4.344 7.444 1.00 0.00 O ATOM 0 H SER A 16 8.020 -3.521 5.047 1.00 0.00 H new ATOM 0 HA SER A 16 6.127 -2.532 6.954 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.169 -2.612 7.083 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.060 -2.540 8.438 1.00 0.00 H new ATOM 0 HG SER A 16 8.812 -4.700 8.032 1.00 0.00 H new ATOM 200 N SER A 17 7.871 -0.420 5.274 1.00 0.00 N ATOM 201 CA SER A 17 8.100 0.990 5.000 1.00 0.00 C ATOM 202 C SER A 17 6.879 1.569 4.296 1.00 0.00 C ATOM 203 O SER A 17 6.710 2.786 4.180 1.00 0.00 O ATOM 204 CB SER A 17 9.336 1.148 4.114 1.00 0.00 C ATOM 205 OG SER A 17 10.262 0.099 4.348 1.00 0.00 O ATOM 0 H SER A 17 8.203 -1.047 4.541 1.00 0.00 H new ATOM 0 HA SER A 17 8.265 1.523 5.936 1.00 0.00 H new ATOM 0 HB2 SER A 17 9.039 1.150 3.065 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.811 2.109 4.312 1.00 0.00 H new ATOM 0 HG SER A 17 9.978 -0.702 3.860 1.00 0.00 H new ATOM 211 N CYS A 18 6.042 0.666 3.823 1.00 0.00 N ATOM 212 CA CYS A 18 4.827 1.010 3.116 1.00 0.00 C ATOM 213 C CYS A 18 3.667 1.163 4.095 1.00 0.00 C ATOM 214 O CYS A 18 3.552 0.412 5.062 1.00 0.00 O ATOM 215 CB CYS A 18 4.538 -0.083 2.090 1.00 0.00 C ATOM 216 SG CYS A 18 3.087 0.198 1.037 1.00 0.00 S ATOM 0 H CYS A 18 6.190 -0.338 3.921 1.00 0.00 H new ATOM 0 HA CYS A 18 4.950 1.964 2.604 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.413 -0.197 1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.404 -1.027 2.618 1.00 0.00 H new ATOM 221 N SER A 19 2.810 2.135 3.838 1.00 0.00 N ATOM 222 CA SER A 19 1.663 2.378 4.690 1.00 0.00 C ATOM 223 C SER A 19 0.390 1.968 3.995 1.00 0.00 C ATOM 224 O SER A 19 0.281 2.023 2.763 1.00 0.00 O ATOM 225 CB SER A 19 1.578 3.837 5.122 1.00 0.00 C ATOM 226 OG SER A 19 0.376 4.104 5.827 1.00 0.00 O ATOM 0 H SER A 19 2.888 2.770 3.043 1.00 0.00 H new ATOM 0 HA SER A 19 1.791 1.772 5.587 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.432 4.080 5.753 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.636 4.481 4.244 1.00 0.00 H new ATOM 0 HG SER A 19 0.354 5.048 6.091 1.00 0.00 H new ATOM 232 N CYS A 20 -0.557 1.562 4.807 1.00 0.00 N ATOM 233 CA CYS A 20 -1.854 1.114 4.329 1.00 0.00 C ATOM 234 C CYS A 20 -2.669 2.261 3.757 1.00 0.00 C ATOM 235 O CYS A 20 -2.864 3.292 4.398 1.00 0.00 O ATOM 236 CB CYS A 20 -2.638 0.428 5.447 1.00 0.00 C ATOM 237 SG CYS A 20 -4.294 -0.146 4.944 1.00 0.00 S ATOM 0 H CYS A 20 -0.455 1.531 5.821 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.671 0.396 3.530 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.064 -0.424 5.810 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.743 1.121 6.282 1.00 0.00 H new ATOM 242 N ASN A 21 -3.150 2.047 2.547 1.00 0.00 N ATOM 243 CA ASN A 21 -3.966 3.000 1.844 1.00 0.00 C ATOM 244 C ASN A 21 -4.863 2.225 0.896 1.00 0.00 C ATOM 245 O ASN A 21 -4.480 1.155 0.414 1.00 0.00 O ATOM 246 CB ASN A 21 -3.100 3.993 1.077 1.00 0.00 C ATOM 247 CG ASN A 21 -3.911 5.126 0.477 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.516 5.919 1.194 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.941 5.198 -0.844 1.00 0.00 N ATOM 0 H ASN A 21 -2.978 1.190 2.022 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.566 3.576 2.548 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.345 4.405 1.747 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.569 3.469 0.282 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.481 5.932 -1.303 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.424 4.520 -1.404 1.00 0.00 H new ATOM 256 N TYR A 22 -6.049 2.728 0.650 1.00 0.00 N ATOM 257 CA TYR A 22 -6.985 2.050 -0.231 1.00 0.00 C ATOM 258 C TYR A 22 -7.188 2.831 -1.519 1.00 0.00 C ATOM 259 O TYR A 22 -7.376 4.045 -1.499 1.00 0.00 O ATOM 260 CB TYR A 22 -8.335 1.829 0.465 1.00 0.00 C ATOM 261 CG TYR A 22 -8.333 0.717 1.495 1.00 0.00 C ATOM 262 CD1 TYR A 22 -7.411 0.695 2.534 1.00 0.00 C ATOM 263 CD2 TYR A 22 -9.260 -0.315 1.423 1.00 0.00 C ATOM 264 CE1 TYR A 22 -7.413 -0.321 3.469 1.00 0.00 C ATOM 265 CE2 TYR A 22 -9.268 -1.335 2.356 1.00 0.00 C ATOM 266 CZ TYR A 22 -8.343 -1.333 3.376 1.00 0.00 C ATOM 267 OH TYR A 22 -8.345 -2.347 4.304 1.00 0.00 O ATOM 0 H TYR A 22 -6.394 3.603 1.044 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.556 1.079 -0.478 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.636 2.757 0.951 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.088 1.606 -0.291 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.680 1.486 2.612 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.987 -0.321 0.624 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.688 -0.322 4.270 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.996 -2.129 2.285 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.064 -2.979 4.096 1.00 0.00 H new ATOM 277 N PRO A 23 -7.154 2.133 -2.665 1.00 0.00 N ATOM 278 CA PRO A 23 -6.931 0.685 -2.710 1.00 0.00 C ATOM 279 C PRO A 23 -5.445 0.312 -2.632 1.00 0.00 C ATOM 280 O PRO A 23 -5.071 -0.698 -2.024 1.00 0.00 O ATOM 281 CB PRO A 23 -7.518 0.299 -4.066 1.00 0.00 C ATOM 282 CG PRO A 23 -7.337 1.505 -4.927 1.00 0.00 C ATOM 283 CD PRO A 23 -7.335 2.706 -4.011 1.00 0.00 C ATOM 0 HA PRO A 23 -7.384 0.169 -1.864 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.004 -0.566 -4.486 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.571 0.032 -3.978 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.402 1.444 -5.485 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.141 1.580 -5.659 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.530 3.397 -4.261 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.268 3.264 -4.084 1.00 0.00 H new ATOM 291 N ILE A 24 -4.613 1.140 -3.252 1.00 0.00 N ATOM 292 CA ILE A 24 -3.170 0.926 -3.274 1.00 0.00 C ATOM 293 C ILE A 24 -2.515 1.592 -2.075 1.00 0.00 C ATOM 294 O ILE A 24 -3.032 2.574 -1.550 1.00 0.00 O ATOM 295 CB ILE A 24 -2.507 1.449 -4.577 1.00 0.00 C ATOM 296 CG1 ILE A 24 -2.496 2.990 -4.644 1.00 0.00 C ATOM 297 CG2 ILE A 24 -3.205 0.865 -5.799 1.00 0.00 C ATOM 298 CD1 ILE A 24 -3.853 3.627 -4.876 1.00 0.00 C ATOM 0 H ILE A 24 -4.917 1.975 -3.752 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.017 -0.152 -3.233 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.468 1.119 -4.570 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.083 3.377 -3.712 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.823 3.300 -5.444 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.729 1.241 -6.704 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.131 -0.222 -5.775 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.255 1.158 -5.793 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.745 4.711 -4.908 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.263 3.275 -5.823 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.527 3.353 -4.064 1.00 0.00 H new ATOM 310 N CYS A 25 -1.391 1.051 -1.645 1.00 0.00 N ATOM 311 CA CYS A 25 -0.678 1.579 -0.491 1.00 0.00 C ATOM 312 C CYS A 25 0.266 2.714 -0.892 1.00 0.00 C ATOM 313 O CYS A 25 0.465 2.988 -2.081 1.00 0.00 O ATOM 314 CB CYS A 25 0.118 0.457 0.174 1.00 0.00 C ATOM 315 SG CYS A 25 -0.881 -0.960 0.730 1.00 0.00 S ATOM 0 H CYS A 25 -0.948 0.241 -2.079 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.411 1.980 0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.871 0.100 -0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.651 0.867 1.032 1.00 0.00 H new ATOM 320 N VAL A 26 0.856 3.372 0.104 1.00 0.00 N ATOM 321 CA VAL A 26 1.782 4.473 -0.148 1.00 0.00 C ATOM 322 C VAL A 26 3.105 4.223 0.562 1.00 0.00 C ATOM 323 O VAL A 26 3.135 3.577 1.601 1.00 0.00 O ATOM 324 CB VAL A 26 1.201 5.833 0.306 1.00 0.00 C ATOM 325 CG1 VAL A 26 0.024 6.234 -0.570 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.785 5.785 1.771 1.00 0.00 C ATOM 0 H VAL A 26 0.709 3.162 1.091 1.00 0.00 H new ATOM 0 HA VAL A 26 1.944 4.518 -1.225 1.00 0.00 H new ATOM 0 HB VAL A 26 1.982 6.586 0.199 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.370 7.193 -0.234 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.354 6.320 -1.605 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.757 5.477 -0.500 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.380 6.753 2.066 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.025 5.016 1.908 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.653 5.552 2.388 1.00 0.00 H new ATOM 336 N LYS A 27 4.196 4.721 0.005 1.00 0.00 N ATOM 337 CA LYS A 27 5.504 4.524 0.606 1.00 0.00 C ATOM 338 C LYS A 27 6.360 5.752 0.337 1.00 0.00 C ATOM 339 O LYS A 27 6.487 6.165 -0.806 1.00 0.00 O ATOM 340 CB LYS A 27 6.141 3.247 0.037 1.00 0.00 C ATOM 341 CG LYS A 27 7.319 2.714 0.841 1.00 0.00 C ATOM 342 CD LYS A 27 8.642 3.249 0.327 1.00 0.00 C ATOM 343 CE LYS A 27 8.924 2.769 -1.088 1.00 0.00 C ATOM 344 NZ LYS A 27 10.116 3.438 -1.668 1.00 0.00 N ATOM 0 H LYS A 27 4.202 5.263 -0.859 1.00 0.00 H new ATOM 0 HA LYS A 27 5.417 4.398 1.685 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.378 2.471 -0.022 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.473 3.445 -0.982 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.198 2.990 1.889 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.326 1.625 0.797 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.628 4.339 0.347 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.447 2.929 0.988 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.079 1.690 -1.082 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.056 2.963 -1.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.133 3.287 -2.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.073 4.458 -1.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.978 3.038 -1.246 1.00 0.00 H new ATOM 358 N ASP A 28 6.890 6.342 1.416 1.00 0.00 N ATOM 359 CA ASP A 28 7.708 7.574 1.374 1.00 0.00 C ATOM 360 C ASP A 28 7.034 8.684 0.565 1.00 0.00 C ATOM 361 O ASP A 28 7.692 9.547 -0.010 1.00 0.00 O ATOM 362 CB ASP A 28 9.166 7.335 0.898 1.00 0.00 C ATOM 363 CG ASP A 28 9.327 6.817 -0.528 1.00 0.00 C ATOM 364 OD1 ASP A 28 8.814 7.441 -1.473 1.00 0.00 O ATOM 365 OD2 ASP A 28 10.008 5.782 -0.699 1.00 0.00 O ATOM 0 H ASP A 28 6.764 5.976 2.360 1.00 0.00 H new ATOM 0 HA ASP A 28 7.777 7.909 2.409 1.00 0.00 H new ATOM 0 HB2 ASP A 28 9.715 8.273 0.987 1.00 0.00 H new ATOM 0 HB3 ASP A 28 9.637 6.624 1.577 1.00 0.00 H new