USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 204 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 Single : A 4 LYS NZ :NH3+ -138:sc= -2.15! (180deg=-4.89!) USER MOD Single : A 7 SER OG : rot 180:sc=-0.00166 USER MOD Single : A 9 HIS : no HD1:sc= -5.42! K(o=-5.4!,f=0.68) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0152 USER MOD Single : A 16 HIS : no HD1:sc= -0.285 X(o=-0.28,f=-0.28) USER MOD Single : A 19 LYS NZ :NH3+ -163:sc= -0.0191 (180deg=-0.228) USER MOD Single : A 22 SER OG : rot 180:sc= 0.00584 USER MOD Single : A 28 SER OG : rot 76:sc= 1.29 USER MOD Single : A 35 ASN : amide:sc= -2.87! C(o=-2.9!,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 3 0.907 5.111 3.302 1.00 0.39 N ATOM 43 CA CYS A 3 0.634 5.261 1.887 1.00 0.40 C ATOM 44 C CYS A 3 -0.793 5.752 1.723 1.00 0.35 C ATOM 45 O CYS A 3 -1.673 5.296 2.441 1.00 0.32 O ATOM 46 CB CYS A 3 0.835 3.932 1.161 1.00 0.44 C ATOM 47 SG CYS A 3 2.501 3.219 1.367 1.00 0.99 S ATOM 0 HA CYS A 3 1.323 5.983 1.450 1.00 0.40 H new ATOM 0 HB2 CYS A 3 0.097 3.216 1.524 1.00 0.44 H new ATOM 0 HB3 CYS A 3 0.642 4.078 0.098 1.00 0.44 H new ATOM 52 N LYS A 4 -1.010 6.695 0.815 1.00 0.39 N ATOM 53 CA LYS A 4 -2.336 7.269 0.590 1.00 0.39 C ATOM 54 C LYS A 4 -3.430 6.203 0.605 1.00 0.32 C ATOM 55 O LYS A 4 -3.884 5.747 -0.447 1.00 0.38 O ATOM 56 CB LYS A 4 -2.366 8.034 -0.733 1.00 0.50 C ATOM 57 CG LYS A 4 -1.462 9.257 -0.745 1.00 0.63 C ATOM 58 CD LYS A 4 -1.418 9.925 -2.115 1.00 0.77 C ATOM 59 CE LYS A 4 -2.765 10.513 -2.518 1.00 1.37 C ATOM 60 NZ LYS A 4 -3.754 9.469 -2.895 1.00 2.20 N ATOM 0 H LYS A 4 -0.280 7.083 0.217 1.00 0.39 H new ATOM 0 HA LYS A 4 -2.536 7.958 1.410 1.00 0.39 H new ATOM 0 HB2 LYS A 4 -2.068 7.363 -1.539 1.00 0.50 H new ATOM 0 HB3 LYS A 4 -3.390 8.346 -0.940 1.00 0.50 H new ATOM 0 HG2 LYS A 4 -1.814 9.974 -0.004 1.00 0.63 H new ATOM 0 HG3 LYS A 4 -0.454 8.965 -0.452 1.00 0.63 H new ATOM 0 HD2 LYS A 4 -0.667 10.715 -2.107 1.00 0.77 H new ATOM 0 HD3 LYS A 4 -1.105 9.196 -2.862 1.00 0.77 H new ATOM 0 HE2 LYS A 4 -3.162 11.103 -1.692 1.00 1.37 H new ATOM 0 HE3 LYS A 4 -2.624 11.194 -3.357 1.00 1.37 H new ATOM 0 HZ1 LYS A 4 -4.279 9.777 -3.738 1.00 2.20 H new ATOM 0 HZ2 LYS A 4 -3.257 8.579 -3.102 1.00 2.20 H new ATOM 0 HZ3 LYS A 4 -4.418 9.320 -2.109 1.00 2.20 H new ATOM 74 N GLY A 5 -3.836 5.811 1.807 1.00 0.25 N ATOM 75 CA GLY A 5 -4.864 4.805 1.960 1.00 0.24 C ATOM 76 C GLY A 5 -4.531 3.794 3.041 1.00 0.23 C ATOM 77 O GLY A 5 -5.412 3.345 3.773 1.00 0.33 O ATOM 0 H GLY A 5 -3.466 6.177 2.684 1.00 0.25 H new ATOM 0 HA2 GLY A 5 -5.810 5.290 2.200 1.00 0.24 H new ATOM 0 HA3 GLY A 5 -5.004 4.286 1.012 1.00 0.24 H new ATOM 81 N GLY A 6 -3.261 3.434 3.134 1.00 0.18 N ATOM 82 CA GLY A 6 -2.820 2.470 4.123 1.00 0.21 C ATOM 83 C GLY A 6 -1.352 2.634 4.461 1.00 0.22 C ATOM 84 O GLY A 6 -0.930 3.688 4.934 1.00 0.40 O ATOM 0 H GLY A 6 -2.519 3.796 2.535 1.00 0.18 H new ATOM 0 HA2 GLY A 6 -3.415 2.582 5.029 1.00 0.21 H new ATOM 0 HA3 GLY A 6 -2.995 1.461 3.749 1.00 0.21 H new ATOM 88 N SER A 7 -0.565 1.602 4.223 1.00 0.25 N ATOM 89 CA SER A 7 0.859 1.652 4.510 1.00 0.28 C ATOM 90 C SER A 7 1.650 0.882 3.458 1.00 0.22 C ATOM 91 O SER A 7 1.074 0.183 2.623 1.00 0.24 O ATOM 92 CB SER A 7 1.131 1.102 5.911 1.00 0.40 C ATOM 93 OG SER A 7 0.367 1.803 6.885 1.00 0.74 O ATOM 0 H SER A 7 -0.887 0.717 3.831 1.00 0.25 H new ATOM 0 HA SER A 7 1.186 2.691 4.477 1.00 0.28 H new ATOM 0 HB2 SER A 7 0.885 0.041 5.944 1.00 0.40 H new ATOM 0 HB3 SER A 7 2.193 1.191 6.142 1.00 0.40 H new ATOM 0 HG SER A 7 0.554 1.435 7.774 1.00 0.74 H new ATOM 99 N CYS A 8 2.962 1.036 3.491 1.00 0.23 N ATOM 100 CA CYS A 8 3.842 0.391 2.530 1.00 0.24 C ATOM 101 C CYS A 8 4.382 -0.920 3.078 1.00 0.18 C ATOM 102 O CYS A 8 4.799 -1.010 4.235 1.00 0.27 O ATOM 103 CB CYS A 8 4.964 1.362 2.150 1.00 0.40 C ATOM 104 SG CYS A 8 6.658 0.744 2.365 1.00 1.04 S ATOM 0 H CYS A 8 3.447 1.609 4.182 1.00 0.23 H new ATOM 0 HA CYS A 8 3.280 0.141 1.630 1.00 0.24 H new ATOM 0 HB2 CYS A 8 4.832 1.648 1.106 1.00 0.40 H new ATOM 0 HB3 CYS A 8 4.851 2.268 2.745 1.00 0.40 H new ATOM 109 N HIS A 9 4.339 -1.940 2.233 1.00 0.14 N ATOM 110 CA HIS A 9 4.783 -3.279 2.578 1.00 0.11 C ATOM 111 C HIS A 9 5.718 -3.797 1.503 1.00 0.11 C ATOM 112 O HIS A 9 5.439 -3.653 0.316 1.00 0.15 O ATOM 113 CB HIS A 9 3.579 -4.218 2.659 1.00 0.15 C ATOM 114 CG HIS A 9 2.494 -3.754 3.582 1.00 0.13 C ATOM 115 ND1 HIS A 9 2.289 -4.270 4.843 1.00 0.17 N ATOM 116 CD2 HIS A 9 1.543 -2.811 3.409 1.00 0.17 C ATOM 117 CE1 HIS A 9 1.255 -3.664 5.400 1.00 0.15 C ATOM 118 NE2 HIS A 9 0.785 -2.775 4.550 1.00 0.15 N ATOM 0 H HIS A 9 3.990 -1.858 1.278 1.00 0.14 H new ATOM 0 HA HIS A 9 5.295 -3.243 3.539 1.00 0.11 H new ATOM 0 HB2 HIS A 9 3.161 -4.341 1.660 1.00 0.15 H new ATOM 0 HB3 HIS A 9 3.921 -5.200 2.985 1.00 0.15 H new ATOM 0 HD2 HIS A 9 1.405 -2.197 2.531 1.00 0.17 H new ATOM 0 HE1 HIS A 9 0.862 -3.864 6.386 1.00 0.15 H new ATOM 0 HE2 HIS A 9 -0.012 -2.160 4.714 1.00 0.15 H new ATOM 127 N PHE A 10 6.824 -4.390 1.903 1.00 0.12 N ATOM 128 CA PHE A 10 7.769 -4.919 0.946 1.00 0.13 C ATOM 129 C PHE A 10 7.272 -6.245 0.370 1.00 0.15 C ATOM 130 O PHE A 10 6.697 -7.066 1.091 1.00 0.23 O ATOM 131 CB PHE A 10 9.148 -5.117 1.587 1.00 0.16 C ATOM 132 CG PHE A 10 10.268 -5.179 0.584 1.00 0.22 C ATOM 133 CD1 PHE A 10 10.076 -4.762 -0.720 1.00 0.22 C ATOM 134 CD2 PHE A 10 11.515 -5.656 0.951 1.00 0.36 C ATOM 135 CE1 PHE A 10 11.107 -4.826 -1.637 1.00 0.34 C ATOM 136 CE2 PHE A 10 12.543 -5.721 0.049 1.00 0.47 C ATOM 137 CZ PHE A 10 12.322 -5.278 -1.279 1.00 0.49 C ATOM 0 H PHE A 10 7.088 -4.517 2.880 1.00 0.12 H new ATOM 0 HA PHE A 10 7.861 -4.194 0.137 1.00 0.13 H new ATOM 0 HB2 PHE A 10 9.338 -4.300 2.283 1.00 0.16 H new ATOM 0 HB3 PHE A 10 9.141 -6.038 2.170 1.00 0.16 H new ATOM 0 HD1 PHE A 10 9.112 -4.383 -1.024 1.00 0.22 H new ATOM 0 HD2 PHE A 10 11.680 -5.983 1.967 1.00 0.36 H new ATOM 0 HE1 PHE A 10 10.935 -4.509 -2.655 1.00 0.34 H new ATOM 0 HE2 PHE A 10 13.508 -6.104 0.345 1.00 0.47 H new ATOM 0 HZ PHE A 10 13.126 -5.303 -2.000 1.00 0.49 H new ATOM 147 N GLY A 11 7.497 -6.452 -0.921 1.00 0.16 N ATOM 148 CA GLY A 11 7.078 -7.680 -1.567 1.00 0.20 C ATOM 149 C GLY A 11 5.717 -7.567 -2.211 1.00 0.18 C ATOM 150 O GLY A 11 5.510 -8.040 -3.328 1.00 0.28 O ATOM 0 H GLY A 11 7.965 -5.786 -1.536 1.00 0.16 H new ATOM 0 HA2 GLY A 11 7.812 -7.955 -2.325 1.00 0.20 H new ATOM 0 HA3 GLY A 11 7.061 -8.485 -0.832 1.00 0.20 H new ATOM 154 N GLY A 12 4.787 -6.941 -1.514 1.00 0.13 N ATOM 155 CA GLY A 12 3.458 -6.784 -2.045 1.00 0.14 C ATOM 156 C GLY A 12 2.550 -6.044 -1.096 1.00 0.13 C ATOM 157 O GLY A 12 2.954 -5.055 -0.485 1.00 0.17 O ATOM 0 H GLY A 12 4.931 -6.538 -0.588 1.00 0.13 H new ATOM 0 HA2 GLY A 12 3.508 -6.246 -2.992 1.00 0.14 H new ATOM 0 HA3 GLY A 12 3.035 -7.766 -2.258 1.00 0.14 H new ATOM 161 N CYS A 13 1.325 -6.524 -0.977 1.00 0.11 N ATOM 162 CA CYS A 13 0.336 -5.913 -0.112 1.00 0.12 C ATOM 163 C CYS A 13 -0.681 -6.943 0.336 1.00 0.10 C ATOM 164 O CYS A 13 -1.083 -7.803 -0.448 1.00 0.12 O ATOM 165 CB CYS A 13 -0.377 -4.800 -0.865 1.00 0.15 C ATOM 166 SG CYS A 13 0.700 -3.410 -1.305 1.00 0.19 S ATOM 0 H CYS A 13 0.990 -7.347 -1.477 1.00 0.11 H new ATOM 0 HA CYS A 13 0.840 -5.506 0.765 1.00 0.12 H new ATOM 0 HB2 CYS A 13 -0.814 -5.211 -1.775 1.00 0.15 H new ATOM 0 HB3 CYS A 13 -1.201 -4.430 -0.254 1.00 0.15 H new ATOM 171 N PRO A 14 -1.135 -6.868 1.594 1.00 0.12 N ATOM 172 CA PRO A 14 -2.128 -7.801 2.093 1.00 0.14 C ATOM 173 C PRO A 14 -3.296 -7.867 1.126 1.00 0.11 C ATOM 174 O PRO A 14 -3.797 -6.833 0.688 1.00 0.10 O ATOM 175 CB PRO A 14 -2.561 -7.208 3.436 1.00 0.19 C ATOM 176 CG PRO A 14 -1.449 -6.305 3.853 1.00 0.22 C ATOM 177 CD PRO A 14 -0.739 -5.868 2.598 1.00 0.18 C ATOM 0 HA PRO A 14 -1.749 -8.817 2.200 1.00 0.14 H new ATOM 0 HB2 PRO A 14 -3.497 -6.658 3.338 1.00 0.19 H new ATOM 0 HB3 PRO A 14 -2.728 -7.992 4.175 1.00 0.19 H new ATOM 0 HG2 PRO A 14 -1.836 -5.443 4.397 1.00 0.22 H new ATOM 0 HG3 PRO A 14 -0.763 -6.823 4.523 1.00 0.22 H new ATOM 0 HD2 PRO A 14 -1.039 -4.863 2.300 1.00 0.18 H new ATOM 0 HD3 PRO A 14 0.342 -5.850 2.737 1.00 0.18 H new ATOM 185 N SER A 15 -3.707 -9.072 0.782 1.00 0.15 N ATOM 186 CA SER A 15 -4.800 -9.287 -0.150 1.00 0.18 C ATOM 187 C SER A 15 -5.895 -8.232 0.017 1.00 0.17 C ATOM 188 O SER A 15 -6.556 -7.849 -0.953 1.00 0.23 O ATOM 189 CB SER A 15 -5.366 -10.690 0.053 1.00 0.24 C ATOM 190 OG SER A 15 -4.322 -11.656 0.053 1.00 1.40 O ATOM 0 H SER A 15 -3.292 -9.932 1.141 1.00 0.15 H new ATOM 0 HA SER A 15 -4.416 -9.193 -1.166 1.00 0.18 H new ATOM 0 HB2 SER A 15 -5.911 -10.735 0.996 1.00 0.24 H new ATOM 0 HB3 SER A 15 -6.080 -10.918 -0.739 1.00 0.24 H new ATOM 0 HG SER A 15 -4.703 -12.549 0.186 1.00 1.40 H new ATOM 196 N HIS A 16 -6.082 -7.759 1.243 1.00 0.16 N ATOM 197 CA HIS A 16 -7.095 -6.744 1.510 1.00 0.19 C ATOM 198 C HIS A 16 -6.742 -5.441 0.816 1.00 0.16 C ATOM 199 O HIS A 16 -7.580 -4.804 0.186 1.00 0.21 O ATOM 200 CB HIS A 16 -7.220 -6.435 2.999 1.00 0.24 C ATOM 201 CG HIS A 16 -6.815 -7.549 3.892 1.00 0.28 C ATOM 202 ND1 HIS A 16 -5.811 -7.425 4.817 1.00 0.31 N ATOM 203 CD2 HIS A 16 -7.271 -8.812 3.995 1.00 0.40 C ATOM 204 CE1 HIS A 16 -5.661 -8.566 5.448 1.00 0.36 C ATOM 205 NE2 HIS A 16 -6.539 -9.430 4.975 1.00 0.41 N ATOM 0 H HIS A 16 -5.552 -8.058 2.061 1.00 0.16 H new ATOM 0 HA HIS A 16 -8.035 -7.150 1.137 1.00 0.19 H new ATOM 0 HB2 HIS A 16 -6.610 -5.561 3.229 1.00 0.24 H new ATOM 0 HB3 HIS A 16 -8.254 -6.168 3.217 1.00 0.24 H new ATOM 0 HD2 HIS A 16 -8.066 -9.255 3.413 1.00 0.40 H new ATOM 0 HE1 HIS A 16 -4.938 -8.765 6.226 1.00 0.36 H new ATOM 0 HE2 HIS A 16 -6.654 -10.395 5.286 1.00 0.41 H new ATOM 214 N LEU A 17 -5.495 -5.034 0.993 1.00 0.11 N ATOM 215 CA LEU A 17 -5.001 -3.779 0.457 1.00 0.12 C ATOM 216 C LEU A 17 -4.766 -3.798 -1.046 1.00 0.20 C ATOM 217 O LEU A 17 -4.507 -4.836 -1.661 1.00 0.56 O ATOM 218 CB LEU A 17 -3.732 -3.357 1.193 1.00 0.12 C ATOM 219 CG LEU A 17 -3.907 -3.195 2.705 1.00 0.13 C ATOM 220 CD1 LEU A 17 -2.686 -2.541 3.320 1.00 0.20 C ATOM 221 CD2 LEU A 17 -5.159 -2.386 3.021 1.00 0.10 C ATOM 0 H LEU A 17 -4.797 -5.566 1.513 1.00 0.11 H new ATOM 0 HA LEU A 17 -5.789 -3.045 0.624 1.00 0.12 H new ATOM 0 HB2 LEU A 17 -2.954 -4.097 1.006 1.00 0.12 H new ATOM 0 HB3 LEU A 17 -3.381 -2.413 0.776 1.00 0.12 H new ATOM 0 HG LEU A 17 -4.021 -4.188 3.139 1.00 0.13 H new ATOM 0 HD11 LEU A 17 -2.832 -2.436 4.395 1.00 0.20 H new ATOM 0 HD12 LEU A 17 -1.808 -3.160 3.132 1.00 0.20 H new ATOM 0 HD13 LEU A 17 -2.538 -1.557 2.876 1.00 0.20 H new ATOM 0 HD21 LEU A 17 -5.263 -2.284 4.101 1.00 0.10 H new ATOM 0 HD22 LEU A 17 -5.077 -1.397 2.569 1.00 0.10 H new ATOM 0 HD23 LEU A 17 -6.034 -2.897 2.619 1.00 0.10 H new ATOM 233 N ILE A 18 -4.870 -2.605 -1.600 1.00 0.13 N ATOM 234 CA ILE A 18 -4.697 -2.327 -3.007 1.00 0.11 C ATOM 235 C ILE A 18 -3.392 -1.563 -3.237 1.00 0.10 C ATOM 236 O ILE A 18 -3.031 -0.677 -2.456 1.00 0.10 O ATOM 237 CB ILE A 18 -5.905 -1.510 -3.530 1.00 0.11 C ATOM 238 CG1 ILE A 18 -6.412 -0.536 -2.459 1.00 0.13 C ATOM 239 CG2 ILE A 18 -7.024 -2.437 -3.951 1.00 0.14 C ATOM 240 CD1 ILE A 18 -5.556 0.697 -2.311 1.00 0.10 C ATOM 0 H ILE A 18 -5.087 -1.770 -1.056 1.00 0.13 H new ATOM 0 HA ILE A 18 -4.645 -3.268 -3.555 1.00 0.11 H new ATOM 0 HB ILE A 18 -5.574 -0.934 -4.394 1.00 0.11 H new ATOM 0 HG12 ILE A 18 -7.430 -0.234 -2.707 1.00 0.13 H new ATOM 0 HG13 ILE A 18 -6.457 -1.054 -1.501 1.00 0.13 H new ATOM 0 HG21 ILE A 18 -7.866 -1.849 -4.316 1.00 0.14 H new ATOM 0 HG22 ILE A 18 -6.671 -3.097 -4.744 1.00 0.14 H new ATOM 0 HG23 ILE A 18 -7.342 -3.034 -3.097 1.00 0.14 H new ATOM 0 HD11 ILE A 18 -5.975 1.340 -1.537 1.00 0.10 H new ATOM 0 HD12 ILE A 18 -4.543 0.406 -2.032 1.00 0.10 H new ATOM 0 HD13 ILE A 18 -5.531 1.238 -3.257 1.00 0.10 H new ATOM 252 N LYS A 19 -2.675 -1.927 -4.287 1.00 0.11 N ATOM 253 CA LYS A 19 -1.402 -1.296 -4.608 1.00 0.11 C ATOM 254 C LYS A 19 -1.605 0.130 -5.124 1.00 0.10 C ATOM 255 O LYS A 19 -1.863 0.345 -6.311 1.00 0.14 O ATOM 256 CB LYS A 19 -0.658 -2.140 -5.649 1.00 0.14 C ATOM 257 CG LYS A 19 0.685 -1.571 -6.078 1.00 0.16 C ATOM 258 CD LYS A 19 1.733 -1.692 -4.984 1.00 0.21 C ATOM 259 CE LYS A 19 3.132 -1.456 -5.534 1.00 0.28 C ATOM 260 NZ LYS A 19 3.585 -2.577 -6.399 1.00 0.77 N ATOM 0 H LYS A 19 -2.954 -2.662 -4.937 1.00 0.11 H new ATOM 0 HA LYS A 19 -0.806 -1.237 -3.697 1.00 0.11 H new ATOM 0 HB2 LYS A 19 -0.502 -3.140 -5.244 1.00 0.14 H new ATOM 0 HB3 LYS A 19 -1.291 -2.248 -6.530 1.00 0.14 H new ATOM 0 HG2 LYS A 19 1.031 -2.093 -6.970 1.00 0.16 H new ATOM 0 HG3 LYS A 19 0.564 -0.522 -6.349 1.00 0.16 H new ATOM 0 HD2 LYS A 19 1.523 -0.970 -4.194 1.00 0.21 H new ATOM 0 HD3 LYS A 19 1.679 -2.683 -4.533 1.00 0.21 H new ATOM 0 HE2 LYS A 19 3.145 -0.528 -6.106 1.00 0.28 H new ATOM 0 HE3 LYS A 19 3.831 -1.331 -4.707 1.00 0.28 H new ATOM 0 HZ1 LYS A 19 4.617 -2.529 -6.518 1.00 0.77 H new ATOM 0 HZ2 LYS A 19 3.329 -3.483 -5.956 1.00 0.77 H new ATOM 0 HZ3 LYS A 19 3.126 -2.505 -7.329 1.00 0.77 H new ATOM 274 N VAL A 20 -1.472 1.101 -4.229 1.00 0.12 N ATOM 275 CA VAL A 20 -1.621 2.509 -4.597 1.00 0.13 C ATOM 276 C VAL A 20 -0.400 2.988 -5.368 1.00 0.13 C ATOM 277 O VAL A 20 -0.498 3.826 -6.268 1.00 0.15 O ATOM 278 CB VAL A 20 -1.831 3.426 -3.366 1.00 0.14 C ATOM 279 CG1 VAL A 20 -3.311 3.644 -3.096 1.00 0.19 C ATOM 280 CG2 VAL A 20 -1.148 2.848 -2.135 1.00 0.21 C ATOM 0 H VAL A 20 -1.262 0.943 -3.244 1.00 0.12 H new ATOM 0 HA VAL A 20 -2.512 2.574 -5.222 1.00 0.13 H new ATOM 0 HB VAL A 20 -1.377 4.391 -3.590 1.00 0.14 H new ATOM 0 HG11 VAL A 20 -3.431 4.291 -2.227 1.00 0.19 H new ATOM 0 HG12 VAL A 20 -3.774 4.113 -3.964 1.00 0.19 H new ATOM 0 HG13 VAL A 20 -3.791 2.685 -2.903 1.00 0.19 H new ATOM 0 HG21 VAL A 20 -1.310 3.510 -1.284 1.00 0.21 H new ATOM 0 HG22 VAL A 20 -1.566 1.866 -1.915 1.00 0.21 H new ATOM 0 HG23 VAL A 20 -0.078 2.754 -2.323 1.00 0.21 H new ATOM 290 N GLY A 21 0.751 2.445 -5.007 1.00 0.14 N ATOM 291 CA GLY A 21 1.991 2.811 -5.659 1.00 0.17 C ATOM 292 C GLY A 21 3.162 2.069 -5.060 1.00 0.16 C ATOM 293 O GLY A 21 2.969 1.055 -4.390 1.00 0.20 O ATOM 0 H GLY A 21 0.849 1.750 -4.267 1.00 0.14 H new ATOM 0 HA2 GLY A 21 1.924 2.591 -6.724 1.00 0.17 H new ATOM 0 HA3 GLY A 21 2.151 3.885 -5.565 1.00 0.17 H new ATOM 297 N SER A 22 4.364 2.571 -5.276 1.00 0.21 N ATOM 298 CA SER A 22 5.561 1.950 -4.731 1.00 0.23 C ATOM 299 C SER A 22 5.896 2.554 -3.371 1.00 0.29 C ATOM 300 O SER A 22 5.116 3.329 -2.820 1.00 0.57 O ATOM 301 CB SER A 22 6.730 2.119 -5.701 1.00 0.31 C ATOM 302 OG SER A 22 6.875 3.474 -6.096 1.00 1.01 O ATOM 0 H SER A 22 4.539 3.411 -5.827 1.00 0.21 H new ATOM 0 HA SER A 22 5.377 0.884 -4.597 1.00 0.23 H new ATOM 0 HB2 SER A 22 7.650 1.774 -5.230 1.00 0.31 H new ATOM 0 HB3 SER A 22 6.569 1.496 -6.581 1.00 0.31 H new ATOM 0 HG SER A 22 7.631 3.555 -6.715 1.00 1.01 H new ATOM 308 N CYS A 23 7.046 2.191 -2.834 1.00 0.27 N ATOM 309 CA CYS A 23 7.481 2.686 -1.543 1.00 0.30 C ATOM 310 C CYS A 23 8.974 2.978 -1.590 1.00 0.32 C ATOM 311 O CYS A 23 9.554 3.077 -2.674 1.00 0.34 O ATOM 312 CB CYS A 23 7.144 1.653 -0.470 1.00 0.33 C ATOM 313 SG CYS A 23 7.721 2.037 1.218 1.00 1.16 S ATOM 0 H CYS A 23 7.701 1.548 -3.278 1.00 0.27 H new ATOM 0 HA CYS A 23 6.964 3.614 -1.297 1.00 0.30 H new ATOM 0 HB2 CYS A 23 6.062 1.526 -0.443 1.00 0.33 H new ATOM 0 HB3 CYS A 23 7.570 0.695 -0.769 1.00 0.33 H new ATOM 365 N ARG A 27 9.861 -1.139 -1.693 1.00 0.30 N ATOM 366 CA ARG A 27 8.615 -1.551 -1.073 1.00 0.21 C ATOM 367 C ARG A 27 7.416 -1.132 -1.895 1.00 0.17 C ATOM 368 O ARG A 27 7.499 -0.223 -2.722 1.00 0.21 O ATOM 369 CB ARG A 27 8.520 -0.987 0.344 1.00 0.25 C ATOM 370 CG ARG A 27 9.328 -1.778 1.342 1.00 0.27 C ATOM 371 CD ARG A 27 9.354 -1.115 2.706 1.00 0.31 C ATOM 372 NE ARG A 27 10.210 0.065 2.715 1.00 0.37 N ATOM 373 CZ ARG A 27 10.373 0.857 3.774 1.00 0.51 C ATOM 374 NH1 ARG A 27 9.658 0.659 4.877 1.00 0.64 N ATOM 375 NH2 ARG A 27 11.245 1.853 3.726 1.00 0.59 N ATOM 0 HA ARG A 27 8.611 -2.640 -1.022 1.00 0.21 H new ATOM 0 HB2 ARG A 27 8.864 0.047 0.343 1.00 0.25 H new ATOM 0 HB3 ARG A 27 7.476 -0.975 0.656 1.00 0.25 H new ATOM 0 HG2 ARG A 27 8.910 -2.780 1.434 1.00 0.27 H new ATOM 0 HG3 ARG A 27 10.348 -1.891 0.974 1.00 0.27 H new ATOM 0 HD2 ARG A 27 8.341 -0.832 2.993 1.00 0.31 H new ATOM 0 HD3 ARG A 27 9.709 -1.828 3.451 1.00 0.31 H new ATOM 0 HE ARG A 27 10.714 0.298 1.860 1.00 0.37 H new ATOM 0 HH11 ARG A 27 8.980 -0.102 4.916 1.00 0.64 H new ATOM 0 HH12 ARG A 27 9.787 1.268 5.685 1.00 0.64 H new ATOM 0 HH21 ARG A 27 11.791 2.013 2.879 1.00 0.59 H new ATOM 0 HH22 ARG A 27 11.371 2.460 4.536 1.00 0.59 H new ATOM 389 N SER A 28 6.305 -1.798 -1.656 1.00 0.12 N ATOM 390 CA SER A 28 5.073 -1.510 -2.344 1.00 0.10 C ATOM 391 C SER A 28 4.155 -0.731 -1.414 1.00 0.07 C ATOM 392 O SER A 28 4.059 -1.045 -0.230 1.00 0.08 O ATOM 393 CB SER A 28 4.424 -2.821 -2.799 1.00 0.11 C ATOM 394 OG SER A 28 4.930 -3.925 -2.067 1.00 0.68 O ATOM 0 H SER A 28 6.236 -2.555 -0.976 1.00 0.12 H new ATOM 0 HA SER A 28 5.265 -0.903 -3.229 1.00 0.10 H new ATOM 0 HB2 SER A 28 3.344 -2.759 -2.669 1.00 0.11 H new ATOM 0 HB3 SER A 28 4.609 -2.971 -3.863 1.00 0.11 H new ATOM 0 HG SER A 28 4.533 -3.933 -1.171 1.00 0.68 H new ATOM 400 N CYS A 29 3.488 0.279 -1.935 1.00 0.08 N ATOM 401 CA CYS A 29 2.590 1.072 -1.122 1.00 0.08 C ATOM 402 C CYS A 29 1.200 0.480 -1.202 1.00 0.08 C ATOM 403 O CYS A 29 0.664 0.255 -2.292 1.00 0.10 O ATOM 404 CB CYS A 29 2.590 2.530 -1.568 1.00 0.14 C ATOM 405 SG CYS A 29 3.422 3.642 -0.392 1.00 0.72 S ATOM 0 H CYS A 29 3.550 0.568 -2.911 1.00 0.08 H new ATOM 0 HA CYS A 29 2.931 1.052 -0.087 1.00 0.08 H new ATOM 0 HB2 CYS A 29 3.080 2.606 -2.538 1.00 0.14 H new ATOM 0 HB3 CYS A 29 1.560 2.861 -1.704 1.00 0.14 H new ATOM 410 N CYS A 30 0.643 0.187 -0.044 1.00 0.07 N ATOM 411 CA CYS A 30 -0.650 -0.434 0.046 1.00 0.10 C ATOM 412 C CYS A 30 -1.664 0.491 0.679 1.00 0.09 C ATOM 413 O CYS A 30 -1.384 1.194 1.652 1.00 0.14 O ATOM 414 CB CYS A 30 -0.503 -1.704 0.863 1.00 0.13 C ATOM 415 SG CYS A 30 1.049 -2.586 0.506 1.00 0.16 S ATOM 0 H CYS A 30 1.080 0.376 0.858 1.00 0.07 H new ATOM 0 HA CYS A 30 -1.014 -0.666 -0.955 1.00 0.10 H new ATOM 0 HB2 CYS A 30 -0.541 -1.456 1.924 1.00 0.13 H new ATOM 0 HB3 CYS A 30 -1.347 -2.363 0.659 1.00 0.13 H new ATOM 420 N ALA A 31 -2.840 0.466 0.111 1.00 0.10 N ATOM 421 CA ALA A 31 -3.948 1.263 0.566 1.00 0.10 C ATOM 422 C ALA A 31 -5.164 0.368 0.628 1.00 0.09 C ATOM 423 O ALA A 31 -5.094 -0.781 0.216 1.00 0.08 O ATOM 424 CB ALA A 31 -4.169 2.442 -0.359 1.00 0.12 C ATOM 0 H ALA A 31 -3.059 -0.119 -0.695 1.00 0.10 H new ATOM 0 HA ALA A 31 -3.746 1.674 1.555 1.00 0.10 H new ATOM 0 HB1 ALA A 31 -5.011 3.034 0.000 1.00 0.12 H new ATOM 0 HB2 ALA A 31 -3.272 3.062 -0.379 1.00 0.12 H new ATOM 0 HB3 ALA A 31 -4.383 2.080 -1.365 1.00 0.12 H new ATOM 430 N TRP A 32 -6.247 0.853 1.169 1.00 0.09 N ATOM 431 CA TRP A 32 -7.440 0.051 1.291 1.00 0.09 C ATOM 432 C TRP A 32 -8.348 0.168 0.045 1.00 0.09 C ATOM 433 O TRP A 32 -8.482 1.224 -0.551 1.00 0.15 O ATOM 434 CB TRP A 32 -8.147 0.450 2.572 1.00 0.11 C ATOM 435 CG TRP A 32 -7.696 -0.326 3.760 1.00 0.13 C ATOM 436 CD1 TRP A 32 -6.750 0.020 4.679 1.00 0.21 C ATOM 437 CD2 TRP A 32 -8.167 -1.604 4.128 1.00 0.21 C ATOM 438 NE1 TRP A 32 -6.630 -0.977 5.620 1.00 0.26 N ATOM 439 CE2 TRP A 32 -7.493 -1.993 5.293 1.00 0.26 C ATOM 440 CE3 TRP A 32 -9.107 -2.444 3.570 1.00 0.31 C ATOM 441 CZ2 TRP A 32 -7.742 -3.213 5.917 1.00 0.36 C ATOM 442 CZ3 TRP A 32 -9.361 -3.659 4.178 1.00 0.42 C ATOM 443 CH2 TRP A 32 -8.680 -4.034 5.345 1.00 0.43 C ATOM 0 H TRP A 32 -6.332 1.802 1.534 1.00 0.09 H new ATOM 0 HA TRP A 32 -7.173 -1.004 1.345 1.00 0.09 H new ATOM 0 HB2 TRP A 32 -7.980 1.511 2.755 1.00 0.11 H new ATOM 0 HB3 TRP A 32 -9.221 0.314 2.444 1.00 0.11 H new ATOM 0 HD1 TRP A 32 -6.181 0.938 4.670 1.00 0.21 H new ATOM 0 HE1 TRP A 32 -6.004 -0.963 6.426 1.00 0.26 H new ATOM 0 HE3 TRP A 32 -9.636 -2.158 2.673 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.217 -3.501 6.816 1.00 0.36 H new ATOM 0 HZ3 TRP A 32 -10.093 -4.328 3.749 1.00 0.42 H new ATOM 0 HH2 TRP A 32 -8.898 -4.988 5.802 1.00 0.43 H new ATOM 454 N PRO A 33 -8.921 -0.961 -0.390 1.00 0.13 N ATOM 455 CA PRO A 33 -9.782 -1.076 -1.596 1.00 0.15 C ATOM 456 C PRO A 33 -11.029 -0.176 -1.665 1.00 0.19 C ATOM 457 O PRO A 33 -11.619 -0.062 -2.740 1.00 0.27 O ATOM 458 CB PRO A 33 -10.246 -2.537 -1.547 1.00 0.17 C ATOM 459 CG PRO A 33 -9.979 -2.971 -0.148 1.00 0.21 C ATOM 460 CD PRO A 33 -8.716 -2.274 0.217 1.00 0.25 C ATOM 0 HA PRO A 33 -9.203 -0.760 -2.464 1.00 0.15 H new ATOM 0 HB2 PRO A 33 -11.304 -2.625 -1.794 1.00 0.17 H new ATOM 0 HB3 PRO A 33 -9.699 -3.150 -2.263 1.00 0.17 H new ATOM 0 HG2 PRO A 33 -10.795 -2.691 0.518 1.00 0.21 H new ATOM 0 HG3 PRO A 33 -9.870 -4.053 -0.081 1.00 0.21 H new ATOM 0 HD2 PRO A 33 -8.580 -2.210 1.297 1.00 0.25 H new ATOM 0 HD3 PRO A 33 -7.838 -2.779 -0.185 1.00 0.25 H new ATOM 468 N TRP A 34 -11.470 0.414 -0.554 1.00 0.17 N ATOM 469 CA TRP A 34 -12.694 1.252 -0.550 1.00 0.21 C ATOM 470 C TRP A 34 -12.956 1.923 -1.897 1.00 0.25 C ATOM 471 O TRP A 34 -14.106 2.125 -2.285 1.00 0.32 O ATOM 472 CB TRP A 34 -12.637 2.335 0.538 1.00 0.21 C ATOM 473 CG TRP A 34 -11.269 2.547 1.075 1.00 0.17 C ATOM 474 CD1 TRP A 34 -10.860 2.309 2.345 1.00 0.17 C ATOM 475 CD2 TRP A 34 -10.121 3.012 0.359 1.00 0.15 C ATOM 476 NE1 TRP A 34 -9.536 2.586 2.465 1.00 0.16 N ATOM 477 CE2 TRP A 34 -9.051 3.004 1.258 1.00 0.14 C ATOM 478 CE3 TRP A 34 -9.888 3.421 -0.955 1.00 0.16 C ATOM 479 CZ2 TRP A 34 -7.765 3.376 0.889 1.00 0.15 C ATOM 480 CZ3 TRP A 34 -8.617 3.790 -1.327 1.00 0.16 C ATOM 481 CH2 TRP A 34 -7.569 3.759 -0.417 1.00 0.15 C ATOM 0 H TRP A 34 -11.010 0.335 0.353 1.00 0.17 H new ATOM 0 HA TRP A 34 -13.514 0.565 -0.341 1.00 0.21 H new ATOM 0 HB2 TRP A 34 -13.010 3.274 0.128 1.00 0.21 H new ATOM 0 HB3 TRP A 34 -13.303 2.057 1.355 1.00 0.21 H new ATOM 0 HD1 TRP A 34 -11.493 1.952 3.144 1.00 0.17 H new ATOM 0 HE1 TRP A 34 -8.990 2.496 3.322 1.00 0.16 H new ATOM 0 HE3 TRP A 34 -10.696 3.447 -1.671 1.00 0.16 H new ATOM 0 HZ2 TRP A 34 -6.951 3.365 1.599 1.00 0.15 H new ATOM 0 HZ3 TRP A 34 -8.431 4.109 -2.342 1.00 0.16 H new ATOM 0 HH2 TRP A 34 -6.579 4.042 -0.742 1.00 0.15 H new ATOM 492 N ASN A 35 -11.890 2.287 -2.587 1.00 0.23 N ATOM 493 CA ASN A 35 -11.982 2.970 -3.869 1.00 0.28 C ATOM 494 C ASN A 35 -10.692 2.753 -4.636 1.00 0.31 C ATOM 495 O ASN A 35 -10.213 3.648 -5.336 1.00 0.61 O ATOM 496 CB ASN A 35 -12.154 4.480 -3.657 1.00 0.35 C ATOM 497 CG ASN A 35 -12.857 4.831 -2.362 1.00 0.80 C ATOM 498 OD1 ASN A 35 -14.074 4.694 -2.240 1.00 1.90 O ATOM 499 ND2 ASN A 35 -12.085 5.279 -1.380 1.00 0.41 N ATOM 0 H ASN A 35 -10.934 2.118 -2.275 1.00 0.23 H new ATOM 0 HA ASN A 35 -12.837 2.574 -4.416 1.00 0.28 H new ATOM 0 HB2 ASN A 35 -11.173 4.955 -3.669 1.00 0.35 H new ATOM 0 HB3 ASN A 35 -12.719 4.894 -4.492 1.00 0.35 H new ATOM 0 HD21 ASN A 35 -12.496 5.525 -0.480 1.00 0.41 H new ATOM 0 HD22 ASN A 35 -11.080 5.377 -1.525 1.00 0.41 H new ATOM 506 N ALA A 36 -10.118 1.579 -4.486 1.00 0.36 N ATOM 507 CA ALA A 36 -8.870 1.261 -5.143 1.00 0.38 C ATOM 508 C ALA A 36 -8.828 -0.215 -5.506 1.00 0.56 C ATOM 509 O ALA A 36 -8.002 -0.596 -6.358 1.00 1.32 O ATOM 510 CB ALA A 36 -7.704 1.638 -4.243 1.00 0.34 C ATOM 511 OXT ALA A 36 -9.645 -0.981 -4.954 1.00 1.24 O ATOM 0 H ALA A 36 -10.498 0.826 -3.912 1.00 0.36 H new ATOM 0 HA ALA A 36 -8.792 1.836 -6.066 1.00 0.38 H new ATOM 0 HB1 ALA A 36 -6.766 1.396 -4.743 1.00 0.34 H new ATOM 0 HB2 ALA A 36 -7.738 2.707 -4.032 1.00 0.34 H new ATOM 0 HB3 ALA A 36 -7.771 1.081 -3.308 1.00 0.34 H new