USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 86 hydrogens (2 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 1 ILE N :NH3+ 160:sc= -0.424 (180deg=-1.39!) USER MOD Single : A 4 ASN : amide:sc= -1.98 K(o=-2,f=-8.6!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot -86:sc= 0.797 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.148 6.504 -3.102 1.00 0.00 N ATOM 2 CA ILE A 1 0.998 5.731 -1.885 1.00 0.00 C ATOM 3 C ILE A 1 -0.184 4.782 -2.020 1.00 0.00 C ATOM 4 O ILE A 1 -1.218 5.150 -2.573 1.00 0.00 O ATOM 5 CB ILE A 1 0.800 6.678 -0.704 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.100 7.947 -1.181 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.158 7.038 -0.108 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.575 8.632 0.004 1.00 0.00 C ATOM 0 H1 ILE A 1 1.707 7.359 -2.904 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.635 5.930 -3.820 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.210 6.778 -3.457 1.00 0.00 H new ATOM 0 HA ILE A 1 1.896 5.138 -1.712 1.00 0.00 H new ATOM 0 HB ILE A 1 0.188 6.190 0.055 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.821 8.622 -1.642 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.640 7.702 -1.943 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.018 7.714 0.735 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.658 6.131 0.233 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.770 7.526 -0.866 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.075 9.539 -0.336 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.308 7.957 0.445 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.176 8.890 0.751 1.00 0.00 H new ATOM 22 N CYS A 2 0.005 3.574 -1.507 1.00 0.00 N ATOM 23 CA CYS A 2 -1.039 2.565 -1.566 1.00 0.00 C ATOM 24 C CYS A 2 -1.711 2.488 -0.193 1.00 0.00 C ATOM 25 O CYS A 2 -1.079 2.758 0.828 1.00 0.00 O ATOM 26 CB CYS A 2 -0.491 1.207 -2.009 1.00 0.00 C ATOM 27 SG CYS A 2 -1.759 0.011 -2.563 1.00 0.00 S ATOM 0 H CYS A 2 0.865 3.272 -1.049 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.777 2.847 -2.317 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.219 1.365 -2.821 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.065 0.768 -1.181 1.00 0.00 H new ATOM 32 N CYS A 3 -2.983 2.120 -0.212 1.00 0.00 N ATOM 33 CA CYS A 3 -3.747 2.004 1.019 1.00 0.00 C ATOM 34 C CYS A 3 -4.504 0.675 0.991 1.00 0.00 C ATOM 35 O CYS A 3 -5.731 0.657 0.898 1.00 0.00 O ATOM 36 CB CYS A 3 -4.689 3.193 1.214 1.00 0.00 C ATOM 37 SG CYS A 3 -5.230 3.471 2.940 1.00 0.00 S ATOM 0 H CYS A 3 -3.504 1.898 -1.060 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.070 2.017 1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.192 4.094 0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.571 3.045 0.591 1.00 0.00 H new ATOM 42 N ASN A 4 -3.742 -0.405 1.075 1.00 0.00 N ATOM 43 CA ASN A 4 -4.326 -1.736 1.060 1.00 0.00 C ATOM 44 C ASN A 4 -3.282 -2.751 1.532 1.00 0.00 C ATOM 45 O ASN A 4 -2.082 -2.509 1.421 1.00 0.00 O ATOM 46 CB ASN A 4 -4.764 -2.130 -0.351 1.00 0.00 C ATOM 47 CG ASN A 4 -6.281 -2.318 -0.422 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.929 -2.705 0.536 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.808 -2.023 -1.606 1.00 0.00 N ATOM 0 H ASN A 4 -2.725 -0.386 1.154 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.195 -1.730 1.718 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.456 -1.361 -1.059 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.265 -3.053 -0.646 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.813 -2.116 -1.754 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.208 -1.704 -2.366 1.00 0.00 H new ATOM 56 N PRO A 5 -3.792 -3.895 2.061 1.00 0.00 N ATOM 57 CA PRO A 5 -2.918 -4.949 2.549 1.00 0.00 C ATOM 58 C PRO A 5 -2.291 -5.723 1.388 1.00 0.00 C ATOM 59 O PRO A 5 -1.158 -6.192 1.491 1.00 0.00 O ATOM 60 CB PRO A 5 -3.800 -5.814 3.434 1.00 0.00 C ATOM 61 CG PRO A 5 -5.232 -5.488 3.040 1.00 0.00 C ATOM 62 CD PRO A 5 -5.209 -4.216 2.208 1.00 0.00 C ATOM 0 HA PRO A 5 -2.068 -4.564 3.113 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.585 -6.872 3.285 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.626 -5.599 4.488 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.667 -6.309 2.470 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.851 -5.353 3.927 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.683 -4.368 1.238 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.749 -3.409 2.703 1.00 0.00 H new ATOM 70 N ALA A 6 -3.055 -5.833 0.312 1.00 0.00 N ATOM 71 CA ALA A 6 -2.588 -6.543 -0.867 1.00 0.00 C ATOM 72 C ALA A 6 -1.403 -5.789 -1.476 1.00 0.00 C ATOM 73 O ALA A 6 -0.708 -6.316 -2.343 1.00 0.00 O ATOM 74 CB ALA A 6 -3.744 -6.708 -1.855 1.00 0.00 C ATOM 0 H ALA A 6 -3.994 -5.443 0.231 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.241 -7.542 -0.601 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.394 -7.240 -2.739 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.547 -7.275 -1.384 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.116 -5.726 -2.147 1.00 0.00 H new ATOM 80 N CYS A 7 -1.212 -4.568 -0.998 1.00 0.00 N ATOM 81 CA CYS A 7 -0.124 -3.737 -1.484 1.00 0.00 C ATOM 82 C CYS A 7 1.196 -4.341 -0.999 1.00 0.00 C ATOM 83 O CYS A 7 2.212 -4.256 -1.688 1.00 0.00 O ATOM 84 CB CYS A 7 -0.283 -2.282 -1.040 1.00 0.00 C ATOM 85 SG CYS A 7 -1.901 -1.529 -1.443 1.00 0.00 S ATOM 0 H CYS A 7 -1.792 -4.135 -0.280 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.135 -3.719 -2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.131 -2.227 0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.504 -1.687 -1.504 1.00 0.00 H new ATOM 90 N GLY A 8 1.139 -4.936 0.183 1.00 0.00 N ATOM 91 CA GLY A 8 2.317 -5.554 0.768 1.00 0.00 C ATOM 92 C GLY A 8 3.499 -4.584 0.773 1.00 0.00 C ATOM 93 O GLY A 8 3.531 -3.642 1.565 1.00 0.00 O ATOM 0 H GLY A 8 0.295 -5.003 0.752 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.098 -5.871 1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.579 -6.450 0.205 1.00 0.00 H new ATOM 97 N PRO A 9 4.467 -4.852 -0.144 1.00 0.00 N ATOM 98 CA PRO A 9 5.649 -4.013 -0.252 1.00 0.00 C ATOM 99 C PRO A 9 5.318 -2.687 -0.940 1.00 0.00 C ATOM 100 O PRO A 9 6.210 -1.884 -1.209 1.00 0.00 O ATOM 101 CB PRO A 9 6.655 -4.849 -1.027 1.00 0.00 C ATOM 102 CG PRO A 9 5.848 -5.934 -1.723 1.00 0.00 C ATOM 103 CD PRO A 9 4.463 -5.958 -1.097 1.00 0.00 C ATOM 0 HA PRO A 9 6.053 -3.727 0.719 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.195 -4.239 -1.751 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.399 -5.283 -0.359 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.780 -5.733 -2.792 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.335 -6.903 -1.611 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.686 -5.829 -1.850 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.270 -6.908 -0.600 1.00 0.00 H new ATOM 111 N LYS A 10 4.034 -2.498 -1.204 1.00 0.00 N ATOM 112 CA LYS A 10 3.575 -1.284 -1.856 1.00 0.00 C ATOM 113 C LYS A 10 2.670 -0.507 -0.896 1.00 0.00 C ATOM 114 O LYS A 10 2.242 0.605 -1.205 1.00 0.00 O ATOM 115 CB LYS A 10 2.913 -1.610 -3.196 1.00 0.00 C ATOM 116 CG LYS A 10 2.761 -0.352 -4.053 1.00 0.00 C ATOM 117 CD LYS A 10 1.395 -0.319 -4.741 1.00 0.00 C ATOM 118 CE LYS A 10 1.311 0.836 -5.739 1.00 0.00 C ATOM 119 NZ LYS A 10 1.619 0.362 -7.108 1.00 0.00 N ATOM 0 H LYS A 10 3.297 -3.166 -0.978 1.00 0.00 H new ATOM 0 HA LYS A 10 4.420 -0.638 -2.095 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.510 -2.349 -3.731 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.934 -2.057 -3.023 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.879 0.534 -3.429 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.551 -0.321 -4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.221 -1.263 -5.257 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.609 -0.215 -3.993 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.313 1.273 -5.715 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.010 1.622 -5.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.557 1.159 -7.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.580 -0.034 -7.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.936 -0.372 -7.383 1.00 0.00 H new ATOM 133 N TYR A 11 2.405 -1.123 0.246 1.00 0.00 N ATOM 134 CA TYR A 11 1.560 -0.503 1.252 1.00 0.00 C ATOM 135 C TYR A 11 2.177 0.801 1.759 1.00 0.00 C ATOM 136 O TYR A 11 3.254 0.793 2.351 1.00 0.00 O ATOM 137 CB TYR A 11 1.481 -1.501 2.410 1.00 0.00 C ATOM 138 CG TYR A 11 0.591 -1.043 3.566 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.722 -0.690 3.328 1.00 0.00 C ATOM 140 CD2 TYR A 11 1.100 -0.983 4.848 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.560 -0.258 4.418 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.262 -0.552 5.936 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.027 -0.211 5.668 1.00 0.00 C ATOM 144 OH TYR A 11 -1.818 0.195 6.696 1.00 0.00 O ATOM 0 H TYR A 11 2.761 -2.045 0.497 1.00 0.00 H new ATOM 0 HA TYR A 11 0.580 -0.266 0.837 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.107 -2.452 2.032 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.487 -1.682 2.789 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.121 -0.738 2.326 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.127 -1.260 5.035 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.589 0.022 4.246 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.648 -0.501 6.943 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.797 1.173 6.759 1.00 0.00 H new ATOM 154 N SER A 12 1.466 1.891 1.509 1.00 0.00 N ATOM 155 CA SER A 12 1.930 3.201 1.933 1.00 0.00 C ATOM 156 C SER A 12 0.744 4.056 2.386 1.00 0.00 C ATOM 157 O SER A 12 0.441 5.078 1.773 1.00 0.00 O ATOM 158 CB SER A 12 2.693 3.906 0.810 1.00 0.00 C ATOM 159 OG SER A 12 4.090 3.985 1.082 1.00 0.00 O ATOM 0 H SER A 12 0.572 1.894 1.018 1.00 0.00 H new ATOM 0 HA SER A 12 2.614 3.066 2.771 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.536 3.371 -0.127 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.293 4.911 0.675 1.00 0.00 H new ATOM 0 HG SER A 12 4.542 4.440 0.341 1.00 0.00 H new ATOM 165 N CYS A 13 0.105 3.604 3.455 1.00 0.00 N ATOM 166 CA CYS A 13 -1.042 4.314 3.997 1.00 0.00 C ATOM 167 C CYS A 13 -1.080 4.083 5.509 1.00 0.00 C ATOM 168 O CYS A 13 -1.249 5.025 6.281 1.00 0.00 O ATOM 169 CB CYS A 13 -2.345 3.885 3.320 1.00 0.00 C ATOM 170 SG CYS A 13 -3.823 4.836 3.828 1.00 0.00 S ATOM 0 H CYS A 13 0.359 2.755 3.960 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.940 5.381 3.797 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.225 3.977 2.241 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.518 2.830 3.533 1.00 0.00 H new HETATM 175 N NH2 A 14 -0.920 2.823 5.887 1.00 0.00 N TER 178 NH2 A 14