USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.0675 X(o=-0.068,f=-0.076) USER MOD Single : A 9 ASN : amide:sc= -6.56! C(o=-6.6!,f=-16!) USER MOD Single : A 14 ASN : amide:sc= -0.221 K(o=-0.22,f=-1.4!) USER MOD Single : A 16 CYS SG : rot -150:sc= -8.86! USER MOD ----------------------------------------------------------------- ATOM 23 N PHE A 2 10.814 -1.543 5.116 1.00 0.00 N ATOM 24 CA PHE A 2 9.974 -1.068 4.022 1.00 0.00 C ATOM 25 C PHE A 2 10.516 -1.556 2.685 1.00 0.00 C ATOM 26 O PHE A 2 11.581 -1.123 2.242 1.00 0.00 O ATOM 27 CB PHE A 2 9.933 0.460 4.024 1.00 0.00 C ATOM 28 CG PHE A 2 9.219 0.957 2.792 1.00 0.00 C ATOM 29 CD1 PHE A 2 8.319 0.127 2.113 1.00 0.00 C ATOM 30 CD2 PHE A 2 9.458 2.257 2.330 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.660 0.599 0.971 1.00 0.00 C ATOM 32 CE2 PHE A 2 8.800 2.726 1.191 1.00 0.00 C ATOM 33 CZ PHE A 2 7.899 1.900 0.511 1.00 0.00 C ATOM 0 HA PHE A 2 8.967 -1.461 4.163 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.424 0.817 4.919 1.00 0.00 H new ATOM 0 HB3 PHE A 2 10.947 0.859 4.053 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.133 -0.875 2.469 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.152 2.897 2.855 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.967 -0.041 0.445 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.987 3.728 0.835 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.388 2.265 -0.368 1.00 0.00 H new ATOM 43 N CYS A 3 9.779 -2.452 2.042 1.00 0.00 N ATOM 44 CA CYS A 3 10.198 -2.982 0.752 1.00 0.00 C ATOM 45 C CYS A 3 9.097 -2.806 -0.287 1.00 0.00 C ATOM 46 O CYS A 3 7.937 -3.134 -0.039 1.00 0.00 O ATOM 47 CB CYS A 3 10.546 -4.467 0.877 1.00 0.00 C ATOM 48 SG CYS A 3 12.324 -4.703 0.616 1.00 0.00 S ATOM 0 H CYS A 3 8.895 -2.824 2.389 1.00 0.00 H new ATOM 0 HA CYS A 3 11.080 -2.429 0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.262 -4.835 1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.982 -5.045 0.146 1.00 0.00 H new ATOM 0 HG CYS A 3 12.615 -5.965 0.725 1.00 0.00 H new ATOM 53 N VAL A 4 9.468 -2.293 -1.455 1.00 0.00 N ATOM 54 CA VAL A 4 8.504 -2.091 -2.525 1.00 0.00 C ATOM 55 C VAL A 4 8.832 -2.989 -3.710 1.00 0.00 C ATOM 56 O VAL A 4 9.790 -2.742 -4.440 1.00 0.00 O ATOM 57 CB VAL A 4 8.517 -0.629 -2.973 1.00 0.00 C ATOM 58 CG1 VAL A 4 7.871 0.238 -1.895 1.00 0.00 C ATOM 59 CG2 VAL A 4 9.962 -0.172 -3.189 1.00 0.00 C ATOM 0 H VAL A 4 10.422 -2.012 -1.682 1.00 0.00 H new ATOM 0 HA VAL A 4 7.513 -2.345 -2.150 1.00 0.00 H new ATOM 0 HB VAL A 4 7.960 -0.532 -3.905 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.880 1.281 -2.213 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.842 -0.085 -1.737 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.430 0.138 -0.964 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.970 0.870 -3.508 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.518 -0.270 -2.257 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.428 -0.790 -3.956 1.00 0.00 H new ATOM 69 N GLN A 5 8.025 -4.027 -3.897 1.00 0.00 N ATOM 70 CA GLN A 5 8.229 -4.954 -5.004 1.00 0.00 C ATOM 71 C GLN A 5 9.354 -5.937 -4.688 1.00 0.00 C ATOM 72 O GLN A 5 10.250 -6.152 -5.506 1.00 0.00 O ATOM 73 CB GLN A 5 8.574 -4.170 -6.270 1.00 0.00 C ATOM 74 CG GLN A 5 7.569 -3.030 -6.446 1.00 0.00 C ATOM 75 CD GLN A 5 6.161 -3.597 -6.603 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.916 -4.417 -7.488 1.00 0.00 O ATOM 77 NE2 GLN A 5 5.219 -3.210 -5.788 1.00 0.00 N ATOM 0 H GLN A 5 7.228 -4.247 -3.300 1.00 0.00 H new ATOM 0 HA GLN A 5 7.309 -5.518 -5.158 1.00 0.00 H new ATOM 0 HB2 GLN A 5 9.586 -3.771 -6.200 1.00 0.00 H new ATOM 0 HB3 GLN A 5 8.550 -4.829 -7.138 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.608 -2.363 -5.584 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.830 -2.435 -7.321 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.425 -2.530 -5.056 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.276 -3.587 -5.883 1.00 0.00 H new ATOM 86 N GLY A 6 9.299 -6.536 -3.502 1.00 0.00 N ATOM 87 CA GLY A 6 10.318 -7.499 -3.097 1.00 0.00 C ATOM 88 C GLY A 6 11.638 -6.802 -2.780 1.00 0.00 C ATOM 89 O GLY A 6 12.707 -7.407 -2.870 1.00 0.00 O ATOM 0 H GLY A 6 8.567 -6.374 -2.810 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.975 -8.050 -2.221 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.470 -8.228 -3.893 1.00 0.00 H new ATOM 105 N ALA A 8 12.557 -2.836 -3.554 1.00 0.00 N ATOM 106 CA ALA A 8 12.906 -1.988 -4.688 1.00 0.00 C ATOM 107 C ALA A 8 12.668 -0.521 -4.352 1.00 0.00 C ATOM 108 O ALA A 8 12.261 0.262 -5.210 1.00 0.00 O ATOM 109 CB ALA A 8 12.064 -2.367 -5.906 1.00 0.00 C ATOM 0 HA ALA A 8 13.962 -2.137 -4.913 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.332 -1.728 -6.747 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.251 -3.409 -6.168 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.007 -2.235 -5.673 1.00 0.00 H new ATOM 115 N ASN A 9 12.919 -0.152 -3.101 1.00 0.00 N ATOM 116 CA ASN A 9 12.719 1.228 -2.678 1.00 0.00 C ATOM 117 C ASN A 9 13.658 2.168 -3.427 1.00 0.00 C ATOM 118 O ASN A 9 13.226 2.938 -4.276 1.00 0.00 O ATOM 119 CB ASN A 9 12.970 1.365 -1.174 1.00 0.00 C ATOM 120 CG ASN A 9 11.679 1.141 -0.391 1.00 0.00 C ATOM 121 OD1 ASN A 9 10.592 1.155 -0.965 1.00 0.00 O ATOM 122 ND2 ASN A 9 11.739 0.942 0.900 1.00 0.00 N ATOM 0 H ASN A 9 13.257 -0.780 -2.371 1.00 0.00 H new ATOM 0 HA ASN A 9 11.688 1.499 -2.904 1.00 0.00 H new ATOM 0 HB2 ASN A 9 13.723 0.643 -0.858 1.00 0.00 H new ATOM 0 HB3 ASN A 9 13.367 2.356 -0.955 1.00 0.00 H new ATOM 0 HD21 ASN A 9 10.882 0.798 1.434 1.00 0.00 H new ATOM 0 HD22 ASN A 9 12.643 0.931 1.373 1.00 0.00 H new ATOM 129 N ARG A 10 14.943 2.095 -3.096 1.00 0.00 N ATOM 130 CA ARG A 10 15.953 2.950 -3.723 1.00 0.00 C ATOM 131 C ARG A 10 15.881 4.371 -3.163 1.00 0.00 C ATOM 132 O ARG A 10 16.869 5.103 -3.181 1.00 0.00 O ATOM 133 CB ARG A 10 15.774 2.986 -5.247 1.00 0.00 C ATOM 134 CG ARG A 10 16.515 1.806 -5.872 1.00 0.00 C ATOM 135 CD ARG A 10 15.938 0.506 -5.315 1.00 0.00 C ATOM 136 NE ARG A 10 16.544 -0.639 -5.983 1.00 0.00 N ATOM 137 CZ ARG A 10 17.625 -1.233 -5.491 1.00 0.00 C ATOM 138 NH1 ARG A 10 18.161 -0.801 -4.382 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 18.154 -2.246 -6.121 1.00 0.00 N ATOM 0 H ARG A 10 15.313 1.452 -2.396 1.00 0.00 H new ATOM 0 HA ARG A 10 16.931 2.527 -3.495 1.00 0.00 H new ATOM 0 HB2 ARG A 10 14.715 2.941 -5.501 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.158 3.924 -5.647 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.413 1.829 -6.957 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.580 1.870 -5.651 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.120 0.449 -4.242 1.00 0.00 H new ATOM 0 HD3 ARG A 10 14.857 0.489 -5.456 1.00 0.00 H new ATOM 0 HE ARG A 10 16.129 -0.991 -6.846 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.750 -0.006 -3.892 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.991 -1.258 -4.005 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.737 -2.580 -6.990 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.984 -2.703 -5.745 1.00 0.00 H new ATOM 153 N PHE A 11 14.709 4.750 -2.655 1.00 0.00 N ATOM 154 CA PHE A 11 14.526 6.085 -2.083 1.00 0.00 C ATOM 155 C PHE A 11 14.543 6.031 -0.556 1.00 0.00 C ATOM 156 O PHE A 11 15.295 6.761 0.083 1.00 0.00 O ATOM 157 CB PHE A 11 13.202 6.684 -2.566 1.00 0.00 C ATOM 158 CG PHE A 11 12.103 5.673 -2.370 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.336 5.683 -1.203 1.00 0.00 C ATOM 160 CD2 PHE A 11 11.867 4.712 -3.353 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.330 4.726 -1.020 1.00 0.00 C ATOM 162 CE2 PHE A 11 10.864 3.756 -3.176 1.00 0.00 C ATOM 163 CZ PHE A 11 10.096 3.762 -2.008 1.00 0.00 C ATOM 0 H PHE A 11 13.879 4.158 -2.627 1.00 0.00 H new ATOM 0 HA PHE A 11 15.351 6.715 -2.415 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.977 7.596 -2.012 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.276 6.960 -3.618 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.518 6.428 -0.443 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.462 4.707 -4.254 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.736 4.732 -0.118 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.682 3.014 -3.940 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.322 3.022 -1.868 1.00 0.00 H new ATOM 185 N ILE A 13 14.794 2.905 1.153 1.00 0.00 N ATOM 186 CA ILE A 13 15.686 1.816 1.530 1.00 0.00 C ATOM 187 C ILE A 13 15.372 1.336 2.944 1.00 0.00 C ATOM 188 O ILE A 13 16.167 0.627 3.559 1.00 0.00 O ATOM 189 CB ILE A 13 17.143 2.278 1.464 1.00 0.00 C ATOM 190 CG1 ILE A 13 17.348 3.138 0.217 1.00 0.00 C ATOM 191 CG2 ILE A 13 18.057 1.055 1.390 1.00 0.00 C ATOM 192 CD1 ILE A 13 16.821 2.396 -1.006 1.00 0.00 C ATOM 0 HA ILE A 13 15.535 0.994 0.831 1.00 0.00 H new ATOM 0 HB ILE A 13 17.381 2.862 2.353 1.00 0.00 H new ATOM 0 HG12 ILE A 13 16.829 4.090 0.330 1.00 0.00 H new ATOM 0 HG13 ILE A 13 18.406 3.365 0.089 1.00 0.00 H new ATOM 0 HG21 ILE A 13 19.096 1.380 1.343 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.910 0.437 2.276 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.817 0.475 0.499 1.00 0.00 H new ATOM 0 HD11 ILE A 13 16.967 3.010 -1.895 1.00 0.00 H new ATOM 0 HD12 ILE A 13 17.360 1.456 -1.121 1.00 0.00 H new ATOM 0 HD13 ILE A 13 15.758 2.191 -0.877 1.00 0.00 H new ATOM 204 N ASN A 14 14.208 1.731 3.451 1.00 0.00 N ATOM 205 CA ASN A 14 13.794 1.340 4.796 1.00 0.00 C ATOM 206 C ASN A 14 12.499 2.046 5.181 1.00 0.00 C ATOM 207 O ASN A 14 11.624 1.455 5.815 1.00 0.00 O ATOM 208 CB ASN A 14 14.888 1.694 5.808 1.00 0.00 C ATOM 209 CG ASN A 14 14.651 0.942 7.114 1.00 0.00 C ATOM 210 OD1 ASN A 14 14.209 -0.206 7.100 1.00 0.00 O ATOM 211 ND2 ASN A 14 14.922 1.526 8.250 1.00 0.00 N ATOM 0 H ASN A 14 13.538 2.318 2.955 1.00 0.00 H new ATOM 0 HA ASN A 14 13.628 0.263 4.805 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.867 1.437 5.403 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.891 2.768 5.992 1.00 0.00 H new ATOM 0 HD21 ASN A 14 14.767 1.030 9.128 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.288 2.478 8.259 1.00 0.00 H new ATOM 218 N VAL A 15 12.389 3.315 4.801 1.00 0.00 N ATOM 219 CA VAL A 15 11.198 4.101 5.110 1.00 0.00 C ATOM 220 C VAL A 15 11.446 5.579 4.820 1.00 0.00 C ATOM 221 O VAL A 15 11.890 6.326 5.692 1.00 0.00 O ATOM 222 CB VAL A 15 10.817 3.932 6.584 1.00 0.00 C ATOM 223 CG1 VAL A 15 9.748 2.848 6.718 1.00 0.00 C ATOM 224 CG2 VAL A 15 12.055 3.532 7.389 1.00 0.00 C ATOM 0 H VAL A 15 13.106 3.820 4.281 1.00 0.00 H new ATOM 0 HA VAL A 15 10.382 3.743 4.483 1.00 0.00 H new ATOM 0 HB VAL A 15 10.424 4.874 6.966 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.479 2.730 7.768 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.865 3.135 6.147 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.137 1.904 6.335 1.00 0.00 H new ATOM 0 HG21 VAL A 15 11.784 3.412 8.438 1.00 0.00 H new ATOM 0 HG22 VAL A 15 12.450 2.591 7.006 1.00 0.00 H new ATOM 0 HG23 VAL A 15 12.815 4.308 7.297 1.00 0.00 H new ATOM 234 N CYS A 16 11.157 5.996 3.591 1.00 0.00 N ATOM 235 CA CYS A 16 11.356 7.389 3.202 1.00 0.00 C ATOM 236 C CYS A 16 10.201 8.255 3.693 1.00 0.00 C ATOM 237 O CYS A 16 10.105 8.453 4.894 1.00 0.00 O ATOM 238 CB CYS A 16 11.467 7.493 1.680 1.00 0.00 C ATOM 239 SG CYS A 16 13.209 7.683 1.211 1.00 0.00 S ATOM 240 OXT CYS A 16 9.428 8.704 2.864 1.00 0.00 O ATOM 0 H CYS A 16 10.788 5.396 2.853 1.00 0.00 H new ATOM 0 HA CYS A 16 12.279 7.747 3.659 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.049 6.601 1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.888 8.343 1.320 1.00 0.00 H new ATOM 0 HG CYS A 16 13.290 8.373 0.112 1.00 0.00 H new