USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 Set 1.1: A 37 SER OG : rot -157:sc= 0.325 USER MOD Set 1.2: A 40 GLN : amide:sc= -0.924 K(o=-0.6,f=-2.6!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.24 K(o=-1.2,f=-0.44) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.5 USER MOD Single : A 19 LYS NZ :NH3+ -129:sc= 0.649 (180deg=-0.0124) USER MOD Single : A 23 GLN : amide:sc= -1.31 K(o=-1.3,f=-2.9) USER MOD Single : A 27 CYS SG : rot 180:sc= -0.0583 USER MOD Single : A 30 GLN : amide:sc= -0.0488 K(o=-0.049,f=-0.59) USER MOD Single : A 35 ASN : amide:sc= -4.16 K(o=-4.2,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 3.403 10.988 -10.157 1.00 25.31 N ATOM 79 CA CYS A 7 3.251 11.831 -11.337 1.00 62.21 C ATOM 80 C CYS A 7 1.842 11.715 -11.910 1.00 71.21 C ATOM 81 O CYS A 7 0.953 11.133 -11.287 1.00 41.23 O ATOM 82 CB CYS A 7 4.280 11.445 -12.401 1.00 65.03 C ATOM 83 SG CYS A 7 5.975 11.252 -11.762 1.00 2.03 S ATOM 0 HA CYS A 7 3.418 12.866 -11.038 1.00 62.21 H new ATOM 0 HB2 CYS A 7 3.971 10.510 -12.868 1.00 65.03 H new ATOM 0 HB3 CYS A 7 4.282 12.206 -13.182 1.00 65.03 H new ATOM 88 N SER A 8 1.645 12.272 -13.101 1.00 65.25 N ATOM 89 CA SER A 8 0.344 12.234 -13.757 1.00 70.23 C ATOM 90 C SER A 8 0.296 11.126 -14.805 1.00 53.35 C ATOM 91 O SER A 8 1.146 10.235 -14.823 1.00 70.41 O ATOM 92 CB SER A 8 0.040 13.583 -14.411 1.00 11.43 C ATOM 93 OG SER A 8 -1.257 14.037 -14.065 1.00 31.03 O ATOM 0 H SER A 8 2.370 12.755 -13.631 1.00 65.25 H new ATOM 0 HA SER A 8 -0.412 12.027 -12.999 1.00 70.23 H new ATOM 0 HB2 SER A 8 0.782 14.318 -14.098 1.00 11.43 H new ATOM 0 HB3 SER A 8 0.120 13.492 -15.494 1.00 11.43 H new ATOM 0 HG SER A 8 -1.426 14.902 -14.494 1.00 31.03 H new ATOM 99 N LEU A 9 -0.703 11.190 -15.678 1.00 34.43 N ATOM 100 CA LEU A 9 -0.864 10.192 -16.730 1.00 31.41 C ATOM 101 C LEU A 9 0.152 10.410 -17.846 1.00 34.41 C ATOM 102 O LEU A 9 0.984 9.546 -18.120 1.00 14.30 O ATOM 103 CB LEU A 9 -2.283 10.246 -17.300 1.00 2.34 C ATOM 104 CG LEU A 9 -3.388 10.626 -16.313 1.00 50.41 C ATOM 105 CD1 LEU A 9 -3.855 12.053 -16.559 1.00 13.24 C ATOM 106 CD2 LEU A 9 -4.555 9.655 -16.418 1.00 52.24 C ATOM 0 H LEU A 9 -1.413 11.922 -15.679 1.00 34.43 H new ATOM 0 HA LEU A 9 -0.692 9.208 -16.293 1.00 31.41 H new ATOM 0 HB2 LEU A 9 -2.296 10.961 -18.122 1.00 2.34 H new ATOM 0 HB3 LEU A 9 -2.521 9.270 -17.723 1.00 2.34 H new ATOM 0 HG LEU A 9 -2.983 10.567 -15.303 1.00 50.41 H new ATOM 0 HD11 LEU A 9 -4.641 12.306 -15.848 1.00 13.24 H new ATOM 0 HD12 LEU A 9 -3.016 12.737 -16.432 1.00 13.24 H new ATOM 0 HD13 LEU A 9 -4.243 12.139 -17.574 1.00 13.24 H new ATOM 0 HD21 LEU A 9 -5.331 9.941 -15.708 1.00 52.24 H new ATOM 0 HD22 LEU A 9 -4.960 9.681 -17.430 1.00 52.24 H new ATOM 0 HD23 LEU A 9 -4.210 8.646 -16.191 1.00 52.24 H new ATOM 118 N GLY A 10 0.080 11.573 -18.487 1.00 55.03 N ATOM 119 CA GLY A 10 1.001 11.884 -19.565 1.00 14.13 C ATOM 120 C GLY A 10 2.272 12.543 -19.069 1.00 51.42 C ATOM 121 O GLY A 10 2.716 13.549 -19.624 1.00 54.13 O ATOM 0 H GLY A 10 -0.599 12.305 -18.279 1.00 55.03 H new ATOM 0 HA2 GLY A 10 1.255 10.968 -20.098 1.00 14.13 H new ATOM 0 HA3 GLY A 10 0.509 12.543 -20.280 1.00 14.13 H new ATOM 125 N TYR A 11 2.859 11.978 -18.020 1.00 51.22 N ATOM 126 CA TYR A 11 4.085 12.520 -17.447 1.00 20.12 C ATOM 127 C TYR A 11 5.052 11.400 -17.074 1.00 43.45 C ATOM 128 O TYR A 11 4.649 10.254 -16.883 1.00 25.12 O ATOM 129 CB TYR A 11 3.765 13.364 -16.212 1.00 44.35 C ATOM 130 CG TYR A 11 3.114 14.690 -16.538 1.00 34.23 C ATOM 131 CD1 TYR A 11 1.796 14.749 -16.977 1.00 44.34 C ATOM 132 CD2 TYR A 11 3.814 15.882 -16.404 1.00 74.32 C ATOM 133 CE1 TYR A 11 1.198 15.957 -17.276 1.00 10.21 C ATOM 134 CE2 TYR A 11 3.223 17.095 -16.700 1.00 21.23 C ATOM 135 CZ TYR A 11 1.914 17.128 -17.136 1.00 23.31 C ATOM 136 OH TYR A 11 1.320 18.333 -17.431 1.00 42.24 O ATOM 0 H TYR A 11 2.506 11.145 -17.549 1.00 51.22 H new ATOM 0 HA TYR A 11 4.560 13.152 -18.198 1.00 20.12 H new ATOM 0 HB2 TYR A 11 3.106 12.797 -15.555 1.00 44.35 H new ATOM 0 HB3 TYR A 11 4.686 13.547 -15.658 1.00 44.35 H new ATOM 0 HD1 TYR A 11 1.231 13.835 -17.086 1.00 44.34 H new ATOM 0 HD2 TYR A 11 4.838 15.860 -16.062 1.00 74.32 H new ATOM 0 HE1 TYR A 11 0.174 15.985 -17.618 1.00 10.21 H new ATOM 0 HE2 TYR A 11 3.782 18.012 -16.591 1.00 21.23 H new ATOM 0 HH TYR A 11 1.960 19.059 -17.278 1.00 42.24 H new ATOM 146 N PHE A 12 6.333 11.744 -16.973 1.00 32.32 N ATOM 147 CA PHE A 12 7.360 10.770 -16.623 1.00 73.51 C ATOM 148 C PHE A 12 8.463 11.417 -15.790 1.00 35.35 C ATOM 149 O PHE A 12 8.723 12.616 -15.884 1.00 45.41 O ATOM 150 CB PHE A 12 7.958 10.151 -17.889 1.00 4.40 C ATOM 151 CG PHE A 12 8.750 11.125 -18.715 1.00 35.02 C ATOM 152 CD1 PHE A 12 8.108 12.039 -19.536 1.00 4.12 C ATOM 153 CD2 PHE A 12 10.134 11.125 -18.672 1.00 31.00 C ATOM 154 CE1 PHE A 12 8.834 12.936 -20.297 1.00 13.42 C ATOM 155 CE2 PHE A 12 10.865 12.020 -19.431 1.00 1.02 C ATOM 156 CZ PHE A 12 10.213 12.926 -20.245 1.00 61.13 C ATOM 0 H PHE A 12 6.683 12.689 -17.129 1.00 32.32 H new ATOM 0 HA PHE A 12 6.893 9.985 -16.028 1.00 73.51 H new ATOM 0 HB2 PHE A 12 8.602 9.318 -17.607 1.00 4.40 H new ATOM 0 HB3 PHE A 12 7.153 9.740 -18.498 1.00 4.40 H new ATOM 0 HD1 PHE A 12 7.029 12.050 -19.582 1.00 4.12 H new ATOM 0 HD2 PHE A 12 10.648 10.418 -18.038 1.00 31.00 H new ATOM 0 HE1 PHE A 12 8.322 13.644 -20.932 1.00 13.42 H new ATOM 0 HE2 PHE A 12 11.944 12.011 -19.388 1.00 1.02 H new ATOM 0 HZ PHE A 12 10.782 13.625 -20.840 1.00 61.13 H new ATOM 166 N PRO A 13 9.126 10.604 -14.955 1.00 1.15 N ATOM 167 CA PRO A 13 10.210 11.074 -14.088 1.00 42.21 C ATOM 168 C PRO A 13 11.462 11.447 -14.876 1.00 35.03 C ATOM 169 O PRO A 13 11.530 11.238 -16.087 1.00 55.44 O ATOM 170 CB PRO A 13 10.487 9.872 -13.182 1.00 1.32 C ATOM 171 CG PRO A 13 10.036 8.692 -13.970 1.00 54.21 C ATOM 172 CD PRO A 13 8.868 9.164 -14.791 1.00 61.02 C ATOM 0 HA PRO A 13 9.935 11.979 -13.546 1.00 42.21 H new ATOM 0 HB2 PRO A 13 11.546 9.800 -12.932 1.00 1.32 H new ATOM 0 HB3 PRO A 13 9.942 9.951 -12.241 1.00 1.32 H new ATOM 0 HG2 PRO A 13 10.837 8.320 -14.609 1.00 54.21 H new ATOM 0 HG3 PRO A 13 9.745 7.872 -13.313 1.00 54.21 H new ATOM 0 HD2 PRO A 13 8.820 8.652 -15.752 1.00 61.02 H new ATOM 0 HD3 PRO A 13 7.920 8.981 -14.284 1.00 61.02 H new ATOM 180 N CYS A 14 12.451 11.997 -14.180 1.00 52.43 N ATOM 181 CA CYS A 14 13.701 12.398 -14.814 1.00 41.31 C ATOM 182 C CYS A 14 14.864 11.546 -14.313 1.00 72.14 C ATOM 183 O CYS A 14 15.373 10.687 -15.032 1.00 33.45 O ATOM 184 CB CYS A 14 13.985 13.877 -14.541 1.00 74.34 C ATOM 185 SG CYS A 14 13.066 15.021 -15.621 1.00 15.23 S ATOM 0 H CYS A 14 12.411 12.175 -13.176 1.00 52.43 H new ATOM 0 HA CYS A 14 13.598 12.246 -15.888 1.00 41.31 H new ATOM 0 HB2 CYS A 14 13.739 14.098 -13.502 1.00 74.34 H new ATOM 0 HB3 CYS A 14 15.053 14.059 -14.661 1.00 74.34 H new ATOM 190 N GLY A 15 15.279 11.790 -13.074 1.00 32.41 N ATOM 191 CA GLY A 15 16.377 11.037 -12.498 1.00 1.14 C ATOM 192 C GLY A 15 16.372 11.074 -10.982 1.00 24.01 C ATOM 193 O GLY A 15 15.445 10.577 -10.345 1.00 70.42 O ATOM 0 H GLY A 15 14.874 12.496 -12.459 1.00 32.41 H new ATOM 0 HA2 GLY A 15 16.319 10.002 -12.833 1.00 1.14 H new ATOM 0 HA3 GLY A 15 17.321 11.439 -12.865 1.00 1.14 H new ATOM 197 N ASN A 16 17.414 11.662 -10.403 1.00 71.23 N ATOM 198 CA ASN A 16 17.528 11.760 -8.953 1.00 21.12 C ATOM 199 C ASN A 16 16.258 12.346 -8.345 1.00 11.11 C ATOM 200 O ASN A 16 15.522 11.659 -7.636 1.00 24.51 O ATOM 201 CB ASN A 16 18.734 12.621 -8.571 1.00 72.15 C ATOM 202 CG ASN A 16 19.965 12.289 -9.393 1.00 50.42 C ATOM 203 OD1 ASN A 16 20.555 11.220 -9.242 1.00 4.11 O ATOM 204 ND2 ASN A 16 20.357 13.208 -10.268 1.00 1.03 N ATOM 0 H ASN A 16 18.191 12.078 -10.916 1.00 71.23 H new ATOM 0 HA ASN A 16 17.668 10.754 -8.557 1.00 21.12 H new ATOM 0 HB2 ASN A 16 18.483 13.673 -8.706 1.00 72.15 H new ATOM 0 HB3 ASN A 16 18.958 12.480 -7.514 1.00 72.15 H new ATOM 0 HD21 ASN A 16 21.179 13.041 -10.849 1.00 1.03 H new ATOM 0 HD22 ASN A 16 19.836 14.080 -10.359 1.00 1.03 H new ATOM 211 N ILE A 17 16.006 13.620 -8.629 1.00 21.42 N ATOM 212 CA ILE A 17 14.823 14.297 -8.112 1.00 51.42 C ATOM 213 C ILE A 17 13.546 13.642 -8.625 1.00 21.33 C ATOM 214 O ILE A 17 12.478 13.783 -8.027 1.00 1.23 O ATOM 215 CB ILE A 17 14.813 15.788 -8.501 1.00 64.54 C ATOM 216 CG1 ILE A 17 16.148 16.441 -8.137 1.00 24.31 C ATOM 217 CG2 ILE A 17 13.661 16.506 -7.817 1.00 51.44 C ATOM 218 CD1 ILE A 17 16.201 17.920 -8.448 1.00 64.24 C ATOM 0 H ILE A 17 16.605 14.203 -9.214 1.00 21.42 H new ATOM 0 HA ILE A 17 14.861 14.212 -7.026 1.00 51.42 H new ATOM 0 HB ILE A 17 14.674 15.866 -9.579 1.00 64.54 H new ATOM 0 HG12 ILE A 17 16.337 16.294 -7.074 1.00 24.31 H new ATOM 0 HG13 ILE A 17 16.949 15.936 -8.676 1.00 24.31 H new ATOM 0 HG21 ILE A 17 13.668 17.558 -8.102 1.00 51.44 H new ATOM 0 HG22 ILE A 17 12.718 16.053 -8.122 1.00 51.44 H new ATOM 0 HG23 ILE A 17 13.771 16.422 -6.736 1.00 51.44 H new ATOM 0 HD11 ILE A 17 17.176 18.317 -8.164 1.00 64.24 H new ATOM 0 HD12 ILE A 17 16.044 18.073 -9.516 1.00 64.24 H new ATOM 0 HD13 ILE A 17 15.422 18.438 -7.889 1.00 64.24 H new ATOM 230 N THR A 18 13.662 12.919 -9.735 1.00 53.32 N ATOM 231 CA THR A 18 12.516 12.240 -10.328 1.00 43.13 C ATOM 232 C THR A 18 11.431 13.235 -10.724 1.00 51.44 C ATOM 233 O THR A 18 10.249 12.896 -10.768 1.00 73.45 O ATOM 234 CB THR A 18 11.917 11.201 -9.362 1.00 13.32 C ATOM 235 OG1 THR A 18 12.834 10.940 -8.294 1.00 4.03 O ATOM 236 CG2 THR A 18 11.597 9.905 -10.091 1.00 15.41 C ATOM 0 H THR A 18 14.538 12.789 -10.241 1.00 53.32 H new ATOM 0 HA THR A 18 12.879 11.729 -11.220 1.00 43.13 H new ATOM 0 HB THR A 18 10.991 11.607 -8.955 1.00 13.32 H new ATOM 0 HG1 THR A 18 12.445 10.279 -7.683 1.00 4.03 H new ATOM 0 HG21 THR A 18 11.175 9.187 -9.388 1.00 15.41 H new ATOM 0 HG22 THR A 18 10.876 10.102 -10.885 1.00 15.41 H new ATOM 0 HG23 THR A 18 12.510 9.496 -10.524 1.00 15.41 H new ATOM 244 N LYS A 19 11.840 14.467 -11.011 1.00 21.30 N ATOM 245 CA LYS A 19 10.903 15.512 -11.406 1.00 2.33 C ATOM 246 C LYS A 19 10.006 15.038 -12.544 1.00 64.32 C ATOM 247 O LYS A 19 10.476 14.788 -13.655 1.00 12.53 O ATOM 248 CB LYS A 19 11.662 16.771 -11.830 1.00 52.23 C ATOM 249 CG LYS A 19 10.755 17.920 -12.236 1.00 32.23 C ATOM 250 CD LYS A 19 11.107 19.198 -11.493 1.00 71.33 C ATOM 251 CE LYS A 19 11.986 20.109 -12.337 1.00 60.22 C ATOM 252 NZ LYS A 19 12.448 21.299 -11.571 1.00 4.32 N1+ ATOM 0 H LYS A 19 12.815 14.766 -10.977 1.00 21.30 H new ATOM 0 HA LYS A 19 10.275 15.746 -10.547 1.00 2.33 H new ATOM 0 HB2 LYS A 19 12.299 17.095 -11.007 1.00 52.23 H new ATOM 0 HB3 LYS A 19 12.319 16.525 -12.664 1.00 52.23 H new ATOM 0 HG2 LYS A 19 10.838 18.088 -13.310 1.00 32.23 H new ATOM 0 HG3 LYS A 19 9.717 17.655 -12.034 1.00 32.23 H new ATOM 0 HD2 LYS A 19 10.193 19.724 -11.219 1.00 71.33 H new ATOM 0 HD3 LYS A 19 11.623 18.951 -10.565 1.00 71.33 H new ATOM 0 HE2 LYS A 19 12.850 19.550 -12.695 1.00 60.22 H new ATOM 0 HE3 LYS A 19 11.431 20.436 -13.216 1.00 60.22 H new ATOM 0 HZ1 LYS A 19 12.246 22.162 -12.115 1.00 4.32 H new ATOM 0 HZ2 LYS A 19 11.949 21.340 -10.659 1.00 4.32 H new ATOM 0 HZ3 LYS A 19 13.472 21.228 -11.403 1.00 4.32 H new ATOM 266 N CYS A 20 8.713 14.916 -12.261 1.00 70.24 N ATOM 267 CA CYS A 20 7.750 14.472 -13.262 1.00 12.11 C ATOM 268 C CYS A 20 7.529 15.550 -14.320 1.00 31.25 C ATOM 269 O CYS A 20 7.189 16.689 -13.998 1.00 44.13 O ATOM 270 CB CYS A 20 6.420 14.116 -12.596 1.00 13.13 C ATOM 271 SG CYS A 20 6.588 13.078 -11.108 1.00 74.20 S ATOM 0 H CYS A 20 8.308 15.118 -11.347 1.00 70.24 H new ATOM 0 HA CYS A 20 8.154 13.585 -13.751 1.00 12.11 H new ATOM 0 HB2 CYS A 20 5.903 15.037 -12.327 1.00 13.13 H new ATOM 0 HB3 CYS A 20 5.791 13.597 -13.319 1.00 13.13 H new ATOM 276 N ILE A 21 7.725 15.181 -15.581 1.00 14.15 N ATOM 277 CA ILE A 21 7.546 16.115 -16.685 1.00 53.22 C ATOM 278 C ILE A 21 6.637 15.528 -17.760 1.00 70.33 C ATOM 279 O ILE A 21 6.462 14.314 -17.865 1.00 15.15 O ATOM 280 CB ILE A 21 8.894 16.499 -17.322 1.00 32.23 C ATOM 281 CG1 ILE A 21 9.767 15.256 -17.509 1.00 14.30 C ATOM 282 CG2 ILE A 21 9.610 17.532 -16.465 1.00 23.01 C ATOM 283 CD1 ILE A 21 10.930 15.471 -18.452 1.00 44.32 C ATOM 0 H ILE A 21 8.008 14.242 -15.863 1.00 14.15 H new ATOM 0 HA ILE A 21 7.082 17.010 -16.269 1.00 53.22 H new ATOM 0 HB ILE A 21 8.704 16.937 -18.302 1.00 32.23 H new ATOM 0 HG12 ILE A 21 10.150 14.942 -16.538 1.00 14.30 H new ATOM 0 HG13 ILE A 21 9.149 14.441 -17.887 1.00 14.30 H new ATOM 0 HG21 ILE A 21 10.561 17.793 -16.929 1.00 23.01 H new ATOM 0 HG22 ILE A 21 8.991 18.425 -16.379 1.00 23.01 H new ATOM 0 HG23 ILE A 21 9.791 17.119 -15.473 1.00 23.01 H new ATOM 0 HD11 ILE A 21 11.505 14.549 -18.537 1.00 44.32 H new ATOM 0 HD12 ILE A 21 10.554 15.756 -19.435 1.00 44.32 H new ATOM 0 HD13 ILE A 21 11.570 16.264 -18.065 1.00 44.32 H new ATOM 295 N PRO A 22 6.046 16.408 -18.582 1.00 1.41 N ATOM 296 CA PRO A 22 5.148 16.000 -19.666 1.00 74.00 C ATOM 297 C PRO A 22 5.888 15.293 -20.797 1.00 13.45 C ATOM 298 O PRO A 22 6.967 15.720 -21.206 1.00 10.14 O ATOM 299 CB PRO A 22 4.560 17.325 -20.158 1.00 44.51 C ATOM 300 CG PRO A 22 5.579 18.349 -19.794 1.00 40.13 C ATOM 301 CD PRO A 22 6.211 17.870 -18.516 1.00 53.11 C ATOM 0 HA PRO A 22 4.398 15.285 -19.326 1.00 74.00 H new ATOM 0 HB2 PRO A 22 4.385 17.305 -21.234 1.00 44.51 H new ATOM 0 HB3 PRO A 22 3.602 17.534 -19.683 1.00 44.51 H new ATOM 0 HG2 PRO A 22 6.325 18.455 -20.582 1.00 40.13 H new ATOM 0 HG3 PRO A 22 5.118 19.327 -19.658 1.00 40.13 H new ATOM 0 HD2 PRO A 22 7.262 18.154 -18.456 1.00 53.11 H new ATOM 0 HD3 PRO A 22 5.717 18.291 -17.641 1.00 53.11 H new ATOM 309 N GLN A 23 5.299 14.212 -21.297 1.00 22.44 N ATOM 310 CA GLN A 23 5.903 13.445 -22.380 1.00 44.43 C ATOM 311 C GLN A 23 6.340 14.363 -23.518 1.00 4.53 C ATOM 312 O GLN A 23 7.267 14.047 -24.264 1.00 24.24 O ATOM 313 CB GLN A 23 4.920 12.398 -22.903 1.00 73.54 C ATOM 314 CG GLN A 23 5.272 10.976 -22.498 1.00 13.31 C ATOM 315 CD GLN A 23 4.642 10.572 -21.180 1.00 45.32 C ATOM 316 OE1 GLN A 23 3.426 10.656 -21.007 1.00 51.33 O ATOM 317 NE2 GLN A 23 5.470 10.131 -20.239 1.00 53.33 N ATOM 0 H GLN A 23 4.404 13.847 -20.970 1.00 22.44 H new ATOM 0 HA GLN A 23 6.784 12.939 -21.986 1.00 44.43 H new ATOM 0 HB2 GLN A 23 3.921 12.635 -22.536 1.00 73.54 H new ATOM 0 HB3 GLN A 23 4.883 12.458 -23.991 1.00 73.54 H new ATOM 0 HG2 GLN A 23 4.945 10.289 -23.278 1.00 13.31 H new ATOM 0 HG3 GLN A 23 6.355 10.881 -22.423 1.00 13.31 H new ATOM 0 HE21 GLN A 23 6.471 10.078 -20.425 1.00 53.33 H new ATOM 0 HE22 GLN A 23 5.104 9.846 -19.331 1.00 53.33 H new ATOM 326 N PHE A 24 5.666 15.502 -23.644 1.00 60.23 N ATOM 327 CA PHE A 24 5.984 16.465 -24.692 1.00 13.00 C ATOM 328 C PHE A 24 7.473 16.801 -24.689 1.00 33.32 C ATOM 329 O PHE A 24 8.041 17.156 -25.722 1.00 4.12 O ATOM 330 CB PHE A 24 5.162 17.742 -24.507 1.00 11.33 C ATOM 331 CG PHE A 24 4.167 17.979 -25.607 1.00 14.44 C ATOM 332 CD1 PHE A 24 4.588 18.142 -26.917 1.00 1.13 C ATOM 333 CD2 PHE A 24 2.810 18.041 -25.331 1.00 1.02 C ATOM 334 CE1 PHE A 24 3.675 18.360 -27.932 1.00 61.30 C ATOM 335 CE2 PHE A 24 1.893 18.259 -26.342 1.00 23.24 C ATOM 336 CZ PHE A 24 2.326 18.420 -27.643 1.00 72.51 C ATOM 0 H PHE A 24 4.897 15.780 -23.034 1.00 60.23 H new ATOM 0 HA PHE A 24 5.733 16.015 -25.652 1.00 13.00 H new ATOM 0 HB2 PHE A 24 4.634 17.690 -23.555 1.00 11.33 H new ATOM 0 HB3 PHE A 24 5.838 18.595 -24.450 1.00 11.33 H new ATOM 0 HD1 PHE A 24 5.642 18.098 -27.148 1.00 1.13 H new ATOM 0 HD2 PHE A 24 2.465 17.918 -24.315 1.00 1.02 H new ATOM 0 HE1 PHE A 24 4.016 18.483 -28.949 1.00 61.30 H new ATOM 0 HE2 PHE A 24 0.838 18.303 -26.114 1.00 23.24 H new ATOM 0 HZ PHE A 24 1.611 18.593 -28.434 1.00 72.51 H new ATOM 346 N TRP A 25 8.096 16.687 -23.522 1.00 74.14 N ATOM 347 CA TRP A 25 9.518 16.979 -23.384 1.00 41.01 C ATOM 348 C TRP A 25 10.318 15.699 -23.171 1.00 24.11 C ATOM 349 O TRP A 25 11.097 15.593 -22.223 1.00 2.53 O ATOM 350 CB TRP A 25 9.752 17.941 -22.218 1.00 51.43 C ATOM 351 CG TRP A 25 8.766 19.069 -22.173 1.00 73.10 C ATOM 352 CD1 TRP A 25 8.032 19.559 -23.216 1.00 65.11 C ATOM 353 CD2 TRP A 25 8.408 19.848 -21.027 1.00 14.41 C ATOM 354 NE1 TRP A 25 7.240 20.596 -22.787 1.00 42.55 N ATOM 355 CE2 TRP A 25 7.451 20.793 -21.448 1.00 73.13 C ATOM 356 CE3 TRP A 25 8.800 19.840 -19.686 1.00 33.21 C ATOM 357 CZ2 TRP A 25 6.884 21.718 -20.576 1.00 21.24 C ATOM 358 CZ3 TRP A 25 8.237 20.759 -18.821 1.00 62.02 C ATOM 359 CH2 TRP A 25 7.287 21.687 -19.268 1.00 30.01 C ATOM 0 H TRP A 25 7.639 16.395 -22.658 1.00 74.14 H new ATOM 0 HA TRP A 25 9.858 17.449 -24.307 1.00 41.01 H new ATOM 0 HB2 TRP A 25 9.701 17.385 -21.282 1.00 51.43 H new ATOM 0 HB3 TRP A 25 10.759 18.351 -22.291 1.00 51.43 H new ATOM 0 HD1 TRP A 25 8.069 19.186 -24.229 1.00 65.11 H new ATOM 0 HE1 TRP A 25 6.599 21.133 -23.371 1.00 42.55 H new ATOM 0 HE3 TRP A 25 9.530 19.128 -19.331 1.00 33.21 H new ATOM 0 HZ2 TRP A 25 6.152 22.435 -20.919 1.00 21.24 H new ATOM 0 HZ3 TRP A 25 8.534 20.762 -17.783 1.00 62.02 H new ATOM 0 HH2 TRP A 25 6.864 22.392 -18.567 1.00 30.01 H new ATOM 370 N ARG A 26 10.122 14.728 -24.057 1.00 11.42 N ATOM 371 CA ARG A 26 10.826 13.454 -23.964 1.00 13.35 C ATOM 372 C ARG A 26 11.634 13.186 -25.229 1.00 22.30 C ATOM 373 O ARG A 26 11.114 13.275 -26.342 1.00 4.13 O ATOM 374 CB ARG A 26 9.832 12.315 -23.729 1.00 52.14 C ATOM 375 CG ARG A 26 10.472 11.053 -23.175 1.00 23.05 C ATOM 376 CD ARG A 26 9.517 10.295 -22.267 1.00 13.32 C ATOM 377 NE ARG A 26 9.679 8.849 -22.384 1.00 51.34 N ATOM 378 CZ ARG A 26 9.187 8.133 -23.390 1.00 22.01 C ATOM 379 NH1 ARG A 26 8.505 8.726 -24.358 1.00 15.51 N1+ ATOM 380 NH2 ARG A 26 9.378 6.821 -23.427 1.00 22.04 N ATOM 0 H ARG A 26 9.481 14.799 -24.848 1.00 11.42 H new ATOM 0 HA ARG A 26 11.513 13.507 -23.120 1.00 13.35 H new ATOM 0 HB2 ARG A 26 9.060 12.654 -23.038 1.00 52.14 H new ATOM 0 HB3 ARG A 26 9.335 12.078 -24.670 1.00 52.14 H new ATOM 0 HG2 ARG A 26 10.781 10.409 -23.998 1.00 23.05 H new ATOM 0 HG3 ARG A 26 11.373 11.314 -22.620 1.00 23.05 H new ATOM 0 HD2 ARG A 26 9.685 10.596 -21.233 1.00 13.32 H new ATOM 0 HD3 ARG A 26 8.491 10.566 -22.515 1.00 13.32 H new ATOM 0 HE ARG A 26 10.198 8.361 -21.654 1.00 51.34 H new ATOM 0 HH11 ARG A 26 8.356 9.735 -24.333 1.00 15.51 H new ATOM 0 HH12 ARG A 26 8.129 8.174 -25.129 1.00 15.51 H new ATOM 0 HH21 ARG A 26 9.903 6.361 -22.683 1.00 22.04 H new ATOM 0 HH22 ARG A 26 9.000 6.272 -24.199 1.00 22.04 H new ATOM 394 N CYS A 27 12.910 12.858 -25.052 1.00 54.13 N ATOM 395 CA CYS A 27 13.792 12.578 -26.178 1.00 50.03 C ATOM 396 C CYS A 27 13.632 13.632 -27.271 1.00 3.25 C ATOM 397 O CYS A 27 13.379 13.306 -28.430 1.00 11.43 O ATOM 398 CB CYS A 27 13.499 11.189 -26.749 1.00 41.01 C ATOM 399 SG CYS A 27 14.761 10.583 -27.915 1.00 10.15 S ATOM 0 H CYS A 27 13.356 12.780 -24.138 1.00 54.13 H new ATOM 0 HA CYS A 27 14.820 12.607 -25.817 1.00 50.03 H new ATOM 0 HB2 CYS A 27 13.411 10.481 -25.925 1.00 41.01 H new ATOM 0 HB3 CYS A 27 12.534 11.212 -27.255 1.00 41.01 H new ATOM 0 HG CYS A 27 14.426 9.401 -28.341 1.00 10.15 H new ATOM 404 N ASP A 28 13.780 14.896 -26.890 1.00 51.22 N ATOM 405 CA ASP A 28 13.654 15.999 -27.836 1.00 33.34 C ATOM 406 C ASP A 28 14.938 16.821 -27.887 1.00 74.33 C ATOM 407 O ASP A 28 15.629 16.848 -28.905 1.00 2.33 O ATOM 408 CB ASP A 28 12.476 16.895 -27.453 1.00 33.14 C ATOM 409 CG ASP A 28 11.620 16.291 -26.356 1.00 21.41 C ATOM 410 OD1 ASP A 28 12.094 16.225 -25.203 1.00 23.02 O ATOM 411 OD2 ASP A 28 10.478 15.883 -26.652 1.00 12.34 O1- ATOM 0 H ASP A 28 13.987 15.182 -25.933 1.00 51.22 H new ATOM 0 HA ASP A 28 13.474 15.578 -28.825 1.00 33.34 H new ATOM 0 HB2 ASP A 28 12.852 17.864 -27.124 1.00 33.14 H new ATOM 0 HB3 ASP A 28 11.859 17.075 -28.333 1.00 33.14 H new ATOM 416 N GLY A 29 15.250 17.492 -26.782 1.00 63.54 N ATOM 417 CA GLY A 29 16.450 18.305 -26.724 1.00 2.53 C ATOM 418 C GLY A 29 16.331 19.441 -25.726 1.00 63.01 C ATOM 419 O GLY A 29 16.752 20.565 -26.003 1.00 12.15 O ATOM 0 H GLY A 29 14.694 17.487 -25.927 1.00 63.54 H new ATOM 0 HA2 GLY A 29 17.299 17.676 -26.455 1.00 2.53 H new ATOM 0 HA3 GLY A 29 16.657 18.714 -27.713 1.00 2.53 H new ATOM 423 N GLN A 30 15.756 19.149 -24.564 1.00 71.22 N ATOM 424 CA GLN A 30 15.581 20.156 -23.524 1.00 60.43 C ATOM 425 C GLN A 30 16.164 19.677 -22.199 1.00 71.32 C ATOM 426 O GLN A 30 15.997 18.518 -21.819 1.00 3.01 O ATOM 427 CB GLN A 30 14.098 20.489 -23.352 1.00 30.24 C ATOM 428 CG GLN A 30 13.621 21.622 -24.246 1.00 0.33 C ATOM 429 CD GLN A 30 12.575 22.493 -23.577 1.00 30.05 C ATOM 430 OE1 GLN A 30 11.872 22.051 -22.668 1.00 20.23 O ATOM 431 NE2 GLN A 30 12.467 23.738 -24.024 1.00 40.31 N ATOM 0 H GLN A 30 15.403 18.224 -24.319 1.00 71.22 H new ATOM 0 HA GLN A 30 16.115 21.055 -23.831 1.00 60.43 H new ATOM 0 HB2 GLN A 30 13.507 19.598 -23.563 1.00 30.24 H new ATOM 0 HB3 GLN A 30 13.912 20.756 -22.312 1.00 30.24 H new ATOM 0 HG2 GLN A 30 14.474 22.239 -24.531 1.00 0.33 H new ATOM 0 HG3 GLN A 30 13.208 21.206 -25.165 1.00 0.33 H new ATOM 0 HE21 GLN A 30 13.070 24.063 -24.780 1.00 40.31 H new ATOM 0 HE22 GLN A 30 11.781 24.370 -23.612 1.00 40.31 H new ATOM 440 N VAL A 31 16.848 20.577 -21.500 1.00 23.42 N ATOM 441 CA VAL A 31 17.456 20.246 -20.216 1.00 34.23 C ATOM 442 C VAL A 31 16.471 20.454 -19.072 1.00 33.24 C ATOM 443 O VAL A 31 16.851 20.442 -17.901 1.00 73.22 O ATOM 444 CB VAL A 31 18.715 21.094 -19.956 1.00 21.33 C ATOM 445 CG1 VAL A 31 19.545 20.488 -18.835 1.00 13.14 C ATOM 446 CG2 VAL A 31 19.539 21.228 -21.227 1.00 53.20 C ATOM 0 H VAL A 31 16.995 21.540 -21.801 1.00 23.42 H new ATOM 0 HA VAL A 31 17.739 19.194 -20.261 1.00 34.23 H new ATOM 0 HB VAL A 31 18.402 22.091 -19.646 1.00 21.33 H new ATOM 0 HG11 VAL A 31 20.430 21.101 -18.666 1.00 13.14 H new ATOM 0 HG12 VAL A 31 18.951 20.449 -17.922 1.00 13.14 H new ATOM 0 HG13 VAL A 31 19.850 19.479 -19.113 1.00 13.14 H new ATOM 0 HG21 VAL A 31 20.425 21.830 -21.025 1.00 53.20 H new ATOM 0 HG22 VAL A 31 19.843 20.239 -21.569 1.00 53.20 H new ATOM 0 HG23 VAL A 31 18.941 21.711 -21.999 1.00 53.20 H new ATOM 456 N ASP A 32 15.202 20.644 -19.418 1.00 12.44 N ATOM 457 CA ASP A 32 14.160 20.854 -18.420 1.00 21.43 C ATOM 458 C ASP A 32 14.370 19.941 -17.215 1.00 62.40 C ATOM 459 O ASP A 32 14.160 20.345 -16.071 1.00 53.34 O ATOM 460 CB ASP A 32 12.780 20.603 -19.031 1.00 3.11 C ATOM 461 CG ASP A 32 12.710 19.288 -19.783 1.00 43.34 C ATOM 462 OD1 ASP A 32 12.638 18.230 -19.124 1.00 4.30 O ATOM 463 OD2 ASP A 32 12.727 19.318 -21.031 1.00 13.20 O1- ATOM 0 H ASP A 32 14.870 20.657 -20.383 1.00 12.44 H new ATOM 0 HA ASP A 32 14.217 21.889 -18.084 1.00 21.43 H new ATOM 0 HB2 ASP A 32 12.030 20.606 -18.240 1.00 3.11 H new ATOM 0 HB3 ASP A 32 12.532 21.420 -19.709 1.00 3.11 H new ATOM 468 N CYS A 33 14.784 18.706 -17.480 1.00 23.02 N ATOM 469 CA CYS A 33 15.021 17.734 -16.420 1.00 3.54 C ATOM 470 C CYS A 33 16.059 18.254 -15.428 1.00 12.44 C ATOM 471 O CYS A 33 17.047 18.877 -15.816 1.00 74.50 O ATOM 472 CB CYS A 33 15.488 16.404 -17.012 1.00 73.45 C ATOM 473 SG CYS A 33 14.147 15.201 -17.289 1.00 5.31 S ATOM 0 H CYS A 33 14.962 18.355 -18.421 1.00 23.02 H new ATOM 0 HA CYS A 33 14.082 17.577 -15.889 1.00 3.54 H new ATOM 0 HB2 CYS A 33 15.990 16.597 -17.960 1.00 73.45 H new ATOM 0 HB3 CYS A 33 16.227 15.961 -16.344 1.00 73.45 H new ATOM 478 N ASP A 34 15.826 17.993 -14.147 1.00 24.44 N ATOM 479 CA ASP A 34 16.741 18.432 -13.098 1.00 70.53 C ATOM 480 C ASP A 34 18.096 17.747 -13.238 1.00 71.33 C ATOM 481 O ASP A 34 19.132 18.323 -12.906 1.00 55.41 O ATOM 482 CB ASP A 34 16.148 18.140 -11.719 1.00 20.12 C ATOM 483 CG ASP A 34 15.030 19.098 -11.355 1.00 71.52 C ATOM 484 OD1 ASP A 34 15.196 20.316 -11.576 1.00 52.24 O ATOM 485 OD2 ASP A 34 13.989 18.630 -10.852 1.00 32.45 O1- ATOM 0 H ASP A 34 15.012 17.480 -13.809 1.00 24.44 H new ATOM 0 HA ASP A 34 16.885 19.507 -13.202 1.00 70.53 H new ATOM 0 HB2 ASP A 34 15.768 17.118 -11.699 1.00 20.12 H new ATOM 0 HB3 ASP A 34 16.935 18.202 -10.968 1.00 20.12 H new ATOM 490 N ASN A 35 18.082 16.511 -13.730 1.00 14.50 N ATOM 491 CA ASN A 35 19.310 15.747 -13.911 1.00 72.04 C ATOM 492 C ASN A 35 19.619 15.558 -15.394 1.00 11.42 C ATOM 493 O ASN A 35 20.492 14.773 -15.762 1.00 2.22 O ATOM 494 CB ASN A 35 19.193 14.385 -13.226 1.00 64.03 C ATOM 495 CG ASN A 35 17.763 13.885 -13.174 1.00 20.14 C ATOM 496 OD1 ASN A 35 17.241 13.359 -14.157 1.00 24.23 O ATOM 497 ND2 ASN A 35 17.122 14.046 -12.022 1.00 53.43 N ATOM 0 H ASN A 35 17.234 16.019 -14.010 1.00 14.50 H new ATOM 0 HA ASN A 35 20.127 16.306 -13.456 1.00 72.04 H new ATOM 0 HB2 ASN A 35 19.809 13.660 -13.758 1.00 64.03 H new ATOM 0 HB3 ASN A 35 19.587 14.456 -12.212 1.00 64.03 H new ATOM 0 HD21 ASN A 35 16.158 13.728 -11.926 1.00 53.43 H new ATOM 0 HD22 ASN A 35 17.594 14.488 -11.233 1.00 53.43 H new ATOM 504 N GLY A 36 18.896 16.284 -16.241 1.00 51.52 N ATOM 505 CA GLY A 36 19.107 16.183 -17.674 1.00 4.15 C ATOM 506 C GLY A 36 19.044 14.751 -18.168 1.00 50.24 C ATOM 507 O GLY A 36 19.635 14.415 -19.195 1.00 52.33 O ATOM 0 H GLY A 36 18.168 16.941 -15.961 1.00 51.52 H new ATOM 0 HA2 GLY A 36 18.354 16.777 -18.192 1.00 4.15 H new ATOM 0 HA3 GLY A 36 20.078 16.609 -17.926 1.00 4.15 H new ATOM 511 N SER A 37 18.327 13.905 -17.436 1.00 61.43 N ATOM 512 CA SER A 37 18.193 12.501 -17.805 1.00 22.42 C ATOM 513 C SER A 37 17.393 12.350 -19.095 1.00 14.22 C ATOM 514 O SER A 37 17.371 11.281 -19.704 1.00 60.14 O ATOM 515 CB SER A 37 17.516 11.718 -16.678 1.00 12.34 C ATOM 516 OG SER A 37 17.396 10.346 -17.010 1.00 14.33 O ATOM 0 H SER A 37 17.830 14.167 -16.585 1.00 61.43 H new ATOM 0 HA SER A 37 19.193 12.098 -17.969 1.00 22.42 H new ATOM 0 HB2 SER A 37 18.094 11.824 -15.760 1.00 12.34 H new ATOM 0 HB3 SER A 37 16.528 12.136 -16.483 1.00 12.34 H new ATOM 0 HG SER A 37 16.669 9.946 -16.489 1.00 14.33 H new ATOM 522 N ASP A 38 16.736 13.430 -19.505 1.00 64.01 N ATOM 523 CA ASP A 38 15.935 13.420 -20.723 1.00 54.22 C ATOM 524 C ASP A 38 16.811 13.643 -21.951 1.00 74.04 C ATOM 525 O ASP A 38 16.414 13.328 -23.073 1.00 52.51 O ATOM 526 CB ASP A 38 14.850 14.497 -20.654 1.00 30.32 C ATOM 527 CG ASP A 38 15.405 15.854 -20.265 1.00 33.54 C ATOM 528 OD1 ASP A 38 16.641 16.024 -20.308 1.00 13.34 O ATOM 529 OD2 ASP A 38 14.602 16.744 -19.918 1.00 0.41 O1- ATOM 0 H ASP A 38 16.743 14.323 -19.012 1.00 64.01 H new ATOM 0 HA ASP A 38 15.461 12.442 -20.809 1.00 54.22 H new ATOM 0 HB2 ASP A 38 14.356 14.574 -21.623 1.00 30.32 H new ATOM 0 HB3 ASP A 38 14.090 14.198 -19.932 1.00 30.32 H new ATOM 534 N GLU A 39 18.004 14.186 -21.731 1.00 50.15 N ATOM 535 CA GLU A 39 18.935 14.452 -22.822 1.00 2.14 C ATOM 536 C GLU A 39 20.248 13.706 -22.609 1.00 25.24 C ATOM 537 O GLU A 39 21.326 14.234 -22.885 1.00 31.04 O ATOM 538 CB GLU A 39 19.202 15.954 -22.939 1.00 42.14 C ATOM 539 CG GLU A 39 17.970 16.765 -23.301 1.00 72.45 C ATOM 540 CD GLU A 39 17.204 16.174 -24.469 1.00 23.51 C ATOM 541 OE1 GLU A 39 17.853 15.661 -25.405 1.00 3.51 O ATOM 542 OE2 GLU A 39 15.957 16.221 -24.446 1.00 75.34 O1- ATOM 0 H GLU A 39 18.349 14.450 -20.808 1.00 50.15 H new ATOM 0 HA GLU A 39 18.482 14.098 -23.748 1.00 2.14 H new ATOM 0 HB2 GLU A 39 19.601 16.318 -21.992 1.00 42.14 H new ATOM 0 HB3 GLU A 39 19.971 16.120 -23.694 1.00 42.14 H new ATOM 0 HG2 GLU A 39 17.312 16.826 -22.434 1.00 72.45 H new ATOM 0 HG3 GLU A 39 18.270 17.784 -23.546 1.00 72.45 H new ATOM 549 N GLN A 40 20.150 12.475 -22.116 1.00 41.01 N ATOM 550 CA GLN A 40 21.331 11.656 -21.866 1.00 10.43 C ATOM 551 C GLN A 40 21.431 10.520 -22.879 1.00 51.54 C ATOM 552 O GLN A 40 21.360 9.346 -22.520 1.00 11.31 O ATOM 553 CB GLN A 40 21.290 11.087 -20.446 1.00 74.40 C ATOM 554 CG GLN A 40 20.046 10.262 -20.156 1.00 53.43 C ATOM 555 CD GLN A 40 20.367 8.820 -19.820 1.00 42.04 C ATOM 556 OE1 GLN A 40 21.441 8.317 -20.153 1.00 3.01 O ATOM 557 NE2 GLN A 40 19.435 8.145 -19.157 1.00 61.22 N ATOM 0 H GLN A 40 19.266 12.023 -21.882 1.00 41.01 H new ATOM 0 HA GLN A 40 22.211 12.290 -21.972 1.00 10.43 H new ATOM 0 HB2 GLN A 40 22.172 10.467 -20.286 1.00 74.40 H new ATOM 0 HB3 GLN A 40 21.345 11.909 -19.732 1.00 74.40 H new ATOM 0 HG2 GLN A 40 19.502 10.712 -19.326 1.00 53.43 H new ATOM 0 HG3 GLN A 40 19.386 10.291 -21.023 1.00 53.43 H new ATOM 0 HE21 GLN A 40 18.560 8.602 -18.901 1.00 61.22 H new ATOM 0 HE22 GLN A 40 19.595 7.170 -18.904 1.00 61.22 H new