USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 1 ILE N :NH3+ -162:sc= -0.214 (180deg=-0.892) USER MOD Single : A 4 ASN : amide:sc= -0.165 X(o=-0.16,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.743 X(o=-0.74,f=-0.36) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.039 -0.065 -0.125 1.00 1.14 N ATOM 2 CA ILE A 1 2.915 0.037 -1.286 1.00 14.30 C ATOM 3 C ILE A 1 2.536 1.229 -2.157 1.00 61.05 C ATOM 4 O ILE A 1 2.087 1.066 -3.293 1.00 62.34 O ATOM 5 CB ILE A 1 2.868 -1.243 -2.141 1.00 43.05 C ATOM 6 CG1 ILE A 1 3.054 -2.479 -1.257 1.00 11.04 C ATOM 7 CG2 ILE A 1 3.935 -1.197 -3.225 1.00 63.22 C ATOM 8 CD1 ILE A 1 2.940 -3.785 -2.013 1.00 71.50 C ATOM 0 H1 ILE A 1 2.485 -0.670 0.594 1.00 1.14 H new ATOM 0 H2 ILE A 1 1.877 0.883 0.272 1.00 1.14 H new ATOM 0 H3 ILE A 1 1.130 -0.481 -0.412 1.00 1.14 H new ATOM 0 HA ILE A 1 3.927 0.174 -0.906 1.00 14.30 H new ATOM 0 HB ILE A 1 1.892 -1.305 -2.622 1.00 43.05 H new ATOM 0 HG12 ILE A 1 4.032 -2.430 -0.778 1.00 11.04 H new ATOM 0 HG13 ILE A 1 2.309 -2.463 -0.462 1.00 11.04 H new ATOM 0 HG21 ILE A 1 3.888 -2.109 -3.820 1.00 63.22 H new ATOM 0 HG22 ILE A 1 3.763 -0.334 -3.869 1.00 63.22 H new ATOM 0 HG23 ILE A 1 4.919 -1.115 -2.764 1.00 63.22 H new ATOM 0 HD11 ILE A 1 3.082 -4.618 -1.324 1.00 71.50 H new ATOM 0 HD12 ILE A 1 1.953 -3.856 -2.469 1.00 71.50 H new ATOM 0 HD13 ILE A 1 3.703 -3.823 -2.791 1.00 71.50 H new ATOM 20 N CYS A 2 2.722 2.430 -1.620 1.00 13.51 N ATOM 21 CA CYS A 2 2.401 3.652 -2.348 1.00 21.12 C ATOM 22 C CYS A 2 3.321 3.825 -3.553 1.00 62.32 C ATOM 23 O CYS A 2 4.529 4.011 -3.403 1.00 1.20 O ATOM 24 CB CYS A 2 2.519 4.867 -1.424 1.00 22.33 C ATOM 25 SG CYS A 2 1.766 6.385 -2.093 1.00 31.11 S ATOM 0 H CYS A 2 3.094 2.583 -0.683 1.00 13.51 H new ATOM 0 HA CYS A 2 1.374 3.573 -2.705 1.00 21.12 H new ATOM 0 HB2 CYS A 2 2.049 4.631 -0.469 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.573 5.056 -1.222 1.00 22.33 H new ATOM 30 N CYS A 3 2.741 3.764 -4.747 1.00 74.24 N ATOM 31 CA CYS A 3 3.507 3.912 -5.978 1.00 62.44 C ATOM 32 C CYS A 3 3.202 5.248 -6.649 1.00 75.43 C ATOM 33 O CYS A 3 3.233 5.360 -7.874 1.00 43.11 O ATOM 34 CB CYS A 3 3.195 2.763 -6.939 1.00 42.32 C ATOM 35 SG CYS A 3 3.258 1.113 -6.170 1.00 25.22 S ATOM 0 H CYS A 3 1.742 3.613 -4.888 1.00 74.24 H new ATOM 0 HA CYS A 3 4.567 3.886 -5.724 1.00 62.44 H new ATOM 0 HB2 CYS A 3 2.203 2.917 -7.363 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.903 2.794 -7.767 1.00 42.32 H new ATOM 40 N ASN A 4 2.908 6.259 -5.838 1.00 45.11 N ATOM 41 CA ASN A 4 2.599 7.587 -6.353 1.00 62.00 C ATOM 42 C ASN A 4 3.872 8.400 -6.567 1.00 4.32 C ATOM 43 O ASN A 4 4.932 8.092 -6.021 1.00 42.42 O ATOM 44 CB ASN A 4 1.666 8.325 -5.390 1.00 1.22 C ATOM 45 CG ASN A 4 0.201 8.079 -5.701 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.580 9.019 -5.847 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.176 6.810 -5.805 1.00 5.23 N ATOM 0 H ASN A 4 2.877 6.183 -4.821 1.00 45.11 H new ATOM 0 HA ASN A 4 2.100 7.468 -7.315 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.876 8.006 -4.369 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.870 9.395 -5.439 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.148 6.582 -6.014 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.506 6.063 -5.676 1.00 5.23 H new ATOM 54 N PRO A 5 3.768 9.462 -7.378 1.00 42.30 N ATOM 55 CA PRO A 5 4.901 10.341 -7.682 1.00 2.01 C ATOM 56 C PRO A 5 5.323 11.178 -6.480 1.00 61.25 C ATOM 57 O PRO A 5 6.498 11.512 -6.326 1.00 43.04 O ATOM 58 CB PRO A 5 4.363 11.240 -8.798 1.00 63.32 C ATOM 59 CG PRO A 5 2.886 11.247 -8.601 1.00 4.15 C ATOM 60 CD PRO A 5 2.535 9.887 -8.063 1.00 44.44 C ATOM 0 HA PRO A 5 5.791 9.777 -7.962 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.776 12.246 -8.729 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.629 10.852 -9.781 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.589 12.031 -7.905 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.368 11.441 -9.540 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.689 9.932 -7.377 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.261 9.198 -8.861 1.00 44.44 H new ATOM 68 N ALA A 6 4.358 11.514 -5.630 1.00 74.14 N ATOM 69 CA ALA A 6 4.631 12.311 -4.440 1.00 74.14 C ATOM 70 C ALA A 6 5.161 11.439 -3.306 1.00 31.40 C ATOM 71 O ALA A 6 5.971 11.885 -2.494 1.00 54.31 O ATOM 72 CB ALA A 6 3.376 13.048 -4.000 1.00 60.01 C ATOM 0 H ALA A 6 3.380 11.247 -5.743 1.00 74.14 H new ATOM 0 HA ALA A 6 5.399 13.043 -4.690 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.594 13.639 -3.111 1.00 60.01 H new ATOM 0 HB2 ALA A 6 3.042 13.707 -4.801 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.591 12.327 -3.773 1.00 60.01 H new ATOM 78 N CYS A 7 4.698 10.195 -3.257 1.00 72.21 N ATOM 79 CA CYS A 7 5.124 9.260 -2.222 1.00 63.12 C ATOM 80 C CYS A 7 6.609 8.941 -2.356 1.00 45.43 C ATOM 81 O CYS A 7 7.289 8.672 -1.366 1.00 34.30 O ATOM 82 CB CYS A 7 4.304 7.971 -2.300 1.00 12.42 C ATOM 83 SG CYS A 7 2.855 7.943 -1.197 1.00 64.43 S ATOM 0 H CYS A 7 4.027 9.810 -3.922 1.00 72.21 H new ATOM 0 HA CYS A 7 4.957 9.729 -1.252 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.968 7.828 -3.327 1.00 12.42 H new ATOM 0 HB3 CYS A 7 4.949 7.127 -2.056 1.00 12.42 H new ATOM 88 N GLY A 8 7.107 8.970 -3.589 1.00 13.31 N ATOM 89 CA GLY A 8 8.508 8.682 -3.831 1.00 65.02 C ATOM 90 C GLY A 8 8.752 8.105 -5.211 1.00 43.52 C ATOM 91 O GLY A 8 7.895 8.167 -6.094 1.00 15.23 O ATOM 0 H GLY A 8 6.564 9.188 -4.425 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.089 9.597 -3.715 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.866 7.980 -3.078 1.00 65.02 H new ATOM 95 N PRO A 9 9.947 7.531 -5.415 1.00 54.12 N ATOM 96 CA PRO A 9 10.329 6.931 -6.697 1.00 64.34 C ATOM 97 C PRO A 9 9.554 5.652 -6.993 1.00 13.24 C ATOM 98 O PRO A 9 8.603 5.315 -6.290 1.00 40.04 O ATOM 99 CB PRO A 9 11.818 6.625 -6.516 1.00 55.01 C ATOM 100 CG PRO A 9 11.997 6.475 -5.045 1.00 74.23 C ATOM 101 CD PRO A 9 11.017 7.421 -4.409 1.00 42.12 C ATOM 0 HA PRO A 9 10.115 7.593 -7.536 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.102 5.715 -7.044 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.438 7.430 -6.910 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.808 5.448 -4.732 1.00 74.23 H new ATOM 0 HG3 PRO A 9 13.018 6.715 -4.750 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.640 7.033 -3.463 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.472 8.389 -4.198 1.00 42.12 H new ATOM 109 N ASN A 10 9.967 4.944 -8.039 1.00 41.13 N ATOM 110 CA ASN A 10 9.310 3.701 -8.428 1.00 74.12 C ATOM 111 C ASN A 10 9.202 2.749 -7.241 1.00 52.11 C ATOM 112 O ASN A 10 10.006 2.807 -6.309 1.00 61.40 O ATOM 113 CB ASN A 10 10.080 3.029 -9.567 1.00 44.45 C ATOM 114 CG ASN A 10 9.458 1.710 -9.985 1.00 2.14 C ATOM 115 OD1 ASN A 10 8.592 1.669 -10.859 1.00 71.44 O ATOM 116 ND2 ASN A 10 9.898 0.624 -9.360 1.00 25.43 N ATOM 0 H ASN A 10 10.753 5.209 -8.632 1.00 41.13 H new ATOM 0 HA ASN A 10 8.304 3.942 -8.771 1.00 74.12 H new ATOM 0 HB2 ASN A 10 10.113 3.700 -10.425 1.00 44.45 H new ATOM 0 HB3 ASN A 10 11.110 2.859 -9.255 1.00 44.45 H new ATOM 0 HD21 ASN A 10 9.516 -0.291 -9.598 1.00 25.43 H new ATOM 0 HD22 ASN A 10 10.618 0.705 -8.642 1.00 25.43 H new ATOM 123 N TYR A 11 8.204 1.874 -7.281 1.00 23.51 N ATOM 124 CA TYR A 11 7.988 0.910 -6.209 1.00 21.13 C ATOM 125 C TYR A 11 7.740 -0.485 -6.772 1.00 1.03 C ATOM 126 O TYR A 11 7.723 -0.684 -7.986 1.00 53.40 O ATOM 127 CB TYR A 11 6.804 1.339 -5.339 1.00 73.40 C ATOM 128 CG TYR A 11 7.211 1.887 -3.990 1.00 54.43 C ATOM 129 CD1 TYR A 11 7.497 1.035 -2.930 1.00 33.33 C ATOM 130 CD2 TYR A 11 7.309 3.257 -3.775 1.00 50.43 C ATOM 131 CE1 TYR A 11 7.868 1.532 -1.695 1.00 31.31 C ATOM 132 CE2 TYR A 11 7.681 3.761 -2.544 1.00 45.15 C ATOM 133 CZ TYR A 11 7.959 2.896 -1.508 1.00 62.35 C ATOM 134 OH TYR A 11 8.329 3.395 -0.280 1.00 62.52 O ATOM 0 H TYR A 11 7.531 1.812 -8.045 1.00 23.51 H new ATOM 0 HA TYR A 11 8.889 0.880 -5.596 1.00 21.13 H new ATOM 0 HB2 TYR A 11 6.229 2.097 -5.871 1.00 73.40 H new ATOM 0 HB3 TYR A 11 6.144 0.484 -5.191 1.00 73.40 H new ATOM 0 HD1 TYR A 11 7.428 -0.033 -3.074 1.00 33.33 H new ATOM 0 HD2 TYR A 11 7.091 3.938 -4.584 1.00 50.43 H new ATOM 0 HE1 TYR A 11 8.085 0.857 -0.881 1.00 31.31 H new ATOM 0 HE2 TYR A 11 7.754 4.828 -2.394 1.00 45.15 H new ATOM 0 HH TYR A 11 8.346 4.374 -0.316 1.00 62.52 H new ATOM 144 N GLY A 12 7.547 -1.452 -5.878 1.00 34.32 N ATOM 145 CA GLY A 12 7.301 -2.817 -6.305 1.00 55.53 C ATOM 146 C GLY A 12 5.824 -3.116 -6.470 1.00 15.22 C ATOM 147 O GLY A 12 5.221 -3.788 -5.633 1.00 31.41 O ATOM 0 H GLY A 12 7.557 -1.314 -4.867 1.00 34.32 H new ATOM 0 HA2 GLY A 12 7.813 -2.996 -7.251 1.00 55.53 H new ATOM 0 HA3 GLY A 12 7.729 -3.505 -5.576 1.00 55.53 H new ATOM 151 N CYS A 13 5.240 -2.615 -7.554 1.00 54.31 N ATOM 152 CA CYS A 13 3.823 -2.831 -7.827 1.00 75.24 C ATOM 153 C CYS A 13 3.550 -2.807 -9.328 1.00 21.12 C ATOM 154 O CYS A 13 4.320 -2.235 -10.100 1.00 43.05 O ATOM 155 CB CYS A 13 2.980 -1.763 -7.127 1.00 11.42 C ATOM 156 SG CYS A 13 3.108 -0.106 -7.873 1.00 72.53 S ATOM 0 H CYS A 13 5.725 -2.057 -8.257 1.00 54.31 H new ATOM 0 HA CYS A 13 3.548 -3.813 -7.441 1.00 75.24 H new ATOM 0 HB2 CYS A 13 1.936 -2.075 -7.138 1.00 11.42 H new ATOM 0 HB3 CYS A 13 3.284 -1.703 -6.082 1.00 11.42 H new TER 161 CYS A 13