USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 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= -0.294 X(o=-0.29,f=-0.72) USER MOD Single : A 9 ASN : amide:sc= -11.4! C(o=-11!,f=-16!) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.0308 F(o=-1.6!,f=-0.031) USER MOD Single : A 16 CYS SG : rot 39:sc= -4.2! USER MOD ----------------------------------------------------------------- ATOM 23 N PHE A 2 10.884 -1.509 5.032 1.00 0.00 N ATOM 24 CA PHE A 2 10.211 -0.839 3.925 1.00 0.00 C ATOM 25 C PHE A 2 10.650 -1.426 2.591 1.00 0.00 C ATOM 26 O PHE A 2 11.608 -0.952 1.980 1.00 0.00 O ATOM 27 CB PHE A 2 10.528 0.658 3.943 1.00 0.00 C ATOM 28 CG PHE A 2 9.733 1.368 2.868 1.00 0.00 C ATOM 29 CD1 PHE A 2 9.873 2.751 2.701 1.00 0.00 C ATOM 30 CD2 PHE A 2 8.859 0.649 2.040 1.00 0.00 C ATOM 31 CE1 PHE A 2 9.142 3.414 1.711 1.00 0.00 C ATOM 32 CE2 PHE A 2 8.128 1.313 1.049 1.00 0.00 C ATOM 33 CZ PHE A 2 8.269 2.695 0.884 1.00 0.00 C ATOM 0 HA PHE A 2 9.138 -0.988 4.043 1.00 0.00 H new ATOM 0 HB2 PHE A 2 10.289 1.077 4.920 1.00 0.00 H new ATOM 0 HB3 PHE A 2 11.595 0.814 3.781 1.00 0.00 H new ATOM 0 HD1 PHE A 2 10.546 3.306 3.338 1.00 0.00 H new ATOM 0 HD2 PHE A 2 8.750 -0.418 2.167 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.250 4.481 1.584 1.00 0.00 H new ATOM 0 HE2 PHE A 2 7.455 0.759 0.412 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.705 3.208 0.119 1.00 0.00 H new ATOM 43 N CYS A 3 9.942 -2.454 2.137 1.00 0.00 N ATOM 44 CA CYS A 3 10.273 -3.083 0.867 1.00 0.00 C ATOM 45 C CYS A 3 9.157 -2.863 -0.150 1.00 0.00 C ATOM 46 O CYS A 3 7.986 -3.103 0.139 1.00 0.00 O ATOM 47 CB CYS A 3 10.494 -4.585 1.064 1.00 0.00 C ATOM 48 SG CYS A 3 12.231 -4.993 0.756 1.00 0.00 S ATOM 0 H CYS A 3 9.145 -2.865 2.623 1.00 0.00 H new ATOM 0 HA CYS A 3 11.189 -2.628 0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.217 -4.873 2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.853 -5.149 0.386 1.00 0.00 H new ATOM 0 HG CYS A 3 12.414 -6.269 0.927 1.00 0.00 H new ATOM 53 N VAL A 4 9.531 -2.411 -1.342 1.00 0.00 N ATOM 54 CA VAL A 4 8.553 -2.171 -2.394 1.00 0.00 C ATOM 55 C VAL A 4 8.881 -3.007 -3.624 1.00 0.00 C ATOM 56 O VAL A 4 10.012 -2.992 -4.114 1.00 0.00 O ATOM 57 CB VAL A 4 8.543 -0.691 -2.778 1.00 0.00 C ATOM 58 CG1 VAL A 4 8.112 0.150 -1.578 1.00 0.00 C ATOM 59 CG2 VAL A 4 9.947 -0.272 -3.213 1.00 0.00 C ATOM 0 H VAL A 4 10.496 -2.205 -1.602 1.00 0.00 H new ATOM 0 HA VAL A 4 7.570 -2.455 -2.018 1.00 0.00 H new ATOM 0 HB VAL A 4 7.842 -0.535 -3.598 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.106 1.204 -1.856 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.111 -0.148 -1.265 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.810 -0.005 -0.756 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.943 0.783 -3.488 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.645 -0.431 -2.391 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.255 -0.869 -4.071 1.00 0.00 H new ATOM 69 N GLN A 5 7.888 -3.729 -4.126 1.00 0.00 N ATOM 70 CA GLN A 5 8.084 -4.557 -5.308 1.00 0.00 C ATOM 71 C GLN A 5 9.243 -5.529 -5.103 1.00 0.00 C ATOM 72 O GLN A 5 10.188 -5.555 -5.891 1.00 0.00 O ATOM 73 CB GLN A 5 8.373 -3.665 -6.516 1.00 0.00 C ATOM 74 CG GLN A 5 7.669 -2.318 -6.333 1.00 0.00 C ATOM 75 CD GLN A 5 6.165 -2.532 -6.195 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.587 -3.362 -6.896 1.00 0.00 O ATOM 77 NE2 GLN A 5 5.492 -1.826 -5.328 1.00 0.00 N ATOM 0 H GLN A 5 6.946 -3.758 -3.737 1.00 0.00 H new ATOM 0 HA GLN A 5 7.175 -5.132 -5.482 1.00 0.00 H new ATOM 0 HB2 GLN A 5 9.447 -3.515 -6.622 1.00 0.00 H new ATOM 0 HB3 GLN A 5 8.027 -4.148 -7.430 1.00 0.00 H new ATOM 0 HG2 GLN A 5 8.056 -1.813 -5.448 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.876 -1.671 -7.185 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.972 -1.138 -4.748 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.486 -1.962 -5.231 1.00 0.00 H new ATOM 86 N GLY A 6 9.164 -6.327 -4.043 1.00 0.00 N ATOM 87 CA GLY A 6 10.214 -7.298 -3.752 1.00 0.00 C ATOM 88 C GLY A 6 11.531 -6.601 -3.423 1.00 0.00 C ATOM 89 O GLY A 6 12.522 -6.761 -4.135 1.00 0.00 O ATOM 0 H GLY A 6 8.392 -6.322 -3.377 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.911 -7.925 -2.913 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.352 -7.957 -4.609 1.00 0.00 H new ATOM 105 N ALA A 8 12.887 -3.110 -3.284 1.00 0.00 N ATOM 106 CA ALA A 8 13.379 -2.273 -4.371 1.00 0.00 C ATOM 107 C ALA A 8 12.865 -0.844 -4.220 1.00 0.00 C ATOM 108 O ALA A 8 12.383 -0.244 -5.180 1.00 0.00 O ATOM 109 CB ALA A 8 12.925 -2.845 -5.715 1.00 0.00 C ATOM 0 HA ALA A 8 14.468 -2.260 -4.333 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.296 -2.214 -6.523 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.319 -3.855 -5.832 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.836 -2.874 -5.749 1.00 0.00 H new ATOM 115 N ASN A 9 12.970 -0.305 -3.008 1.00 0.00 N ATOM 116 CA ASN A 9 12.511 1.056 -2.748 1.00 0.00 C ATOM 117 C ASN A 9 13.682 2.029 -2.801 1.00 0.00 C ATOM 118 O ASN A 9 13.867 2.843 -1.896 1.00 0.00 O ATOM 119 CB ASN A 9 11.843 1.137 -1.373 1.00 0.00 C ATOM 120 CG ASN A 9 12.878 0.934 -0.276 1.00 0.00 C ATOM 121 OD1 ASN A 9 14.054 0.712 -0.565 1.00 0.00 O ATOM 122 ND2 ASN A 9 12.508 0.998 0.975 1.00 0.00 N ATOM 0 H ASN A 9 13.365 -0.784 -2.198 1.00 0.00 H new ATOM 0 HA ASN A 9 11.786 1.326 -3.516 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.359 2.106 -1.252 1.00 0.00 H new ATOM 0 HB3 ASN A 9 11.064 0.379 -1.293 1.00 0.00 H new ATOM 0 HD21 ASN A 9 13.194 0.864 1.717 1.00 0.00 H new ATOM 0 HD22 ASN A 9 11.533 1.182 1.210 1.00 0.00 H new ATOM 129 N ARG A 10 14.473 1.938 -3.865 1.00 0.00 N ATOM 130 CA ARG A 10 15.627 2.815 -4.021 1.00 0.00 C ATOM 131 C ARG A 10 15.194 4.274 -3.947 1.00 0.00 C ATOM 132 O ARG A 10 14.990 4.927 -4.971 1.00 0.00 O ATOM 133 CB ARG A 10 16.309 2.539 -5.362 1.00 0.00 C ATOM 134 CG ARG A 10 17.448 1.538 -5.155 1.00 0.00 C ATOM 135 CD ARG A 10 16.956 0.387 -4.273 1.00 0.00 C ATOM 136 NE ARG A 10 17.994 -0.629 -4.138 1.00 0.00 N ATOM 137 CZ ARG A 10 18.084 -1.635 -5.002 1.00 0.00 C ATOM 138 NH1 ARG A 10 17.240 -1.721 -5.992 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 19.014 -2.539 -4.856 1.00 0.00 N ATOM 0 H ARG A 10 14.338 1.272 -4.626 1.00 0.00 H new ATOM 0 HA ARG A 10 16.332 2.618 -3.214 1.00 0.00 H new ATOM 0 HB2 ARG A 10 15.587 2.143 -6.075 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.697 3.466 -5.783 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.790 1.154 -6.116 1.00 0.00 H new ATOM 0 HG3 ARG A 10 18.300 2.031 -4.687 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.679 0.767 -3.289 1.00 0.00 H new ATOM 0 HD3 ARG A 10 16.060 -0.055 -4.708 1.00 0.00 H new ATOM 0 HE ARG A 10 18.661 -0.566 -3.369 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.511 -1.016 -6.103 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.309 -2.493 -6.655 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.672 -2.473 -4.079 1.00 0.00 H new ATOM 0 HH22 ARG A 10 19.083 -3.311 -5.519 1.00 0.00 H new ATOM 153 N PHE A 11 15.053 4.772 -2.725 1.00 0.00 N ATOM 154 CA PHE A 11 14.639 6.152 -2.506 1.00 0.00 C ATOM 155 C PHE A 11 14.188 6.358 -1.061 1.00 0.00 C ATOM 156 O PHE A 11 13.744 7.444 -0.698 1.00 0.00 O ATOM 157 CB PHE A 11 13.480 6.502 -3.440 1.00 0.00 C ATOM 158 CG PHE A 11 12.399 5.461 -3.291 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.792 5.261 -2.045 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.006 4.692 -4.393 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.793 4.293 -1.901 1.00 0.00 C ATOM 162 CE2 PHE A 11 11.004 3.724 -4.249 1.00 0.00 C ATOM 163 CZ PHE A 11 10.399 3.525 -3.003 1.00 0.00 C ATOM 0 H PHE A 11 15.219 4.241 -1.870 1.00 0.00 H new ATOM 0 HA PHE A 11 15.492 6.799 -2.711 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.087 7.490 -3.199 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.827 6.540 -4.473 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.095 5.854 -1.195 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.475 4.845 -5.354 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.326 4.138 -0.940 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.699 3.132 -5.099 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.627 2.778 -2.891 1.00 0.00 H new ATOM 185 N ILE A 13 14.576 3.040 1.266 1.00 0.00 N ATOM 186 CA ILE A 13 15.126 1.839 1.891 1.00 0.00 C ATOM 187 C ILE A 13 14.539 1.619 3.284 1.00 0.00 C ATOM 188 O ILE A 13 13.613 0.827 3.454 1.00 0.00 O ATOM 189 CB ILE A 13 16.655 1.930 1.987 1.00 0.00 C ATOM 190 CG1 ILE A 13 17.173 3.061 1.090 1.00 0.00 C ATOM 191 CG2 ILE A 13 17.273 0.606 1.535 1.00 0.00 C ATOM 192 CD1 ILE A 13 16.642 2.876 -0.331 1.00 0.00 C ATOM 0 HA ILE A 13 14.855 0.991 1.262 1.00 0.00 H new ATOM 0 HB ILE A 13 16.934 2.136 3.020 1.00 0.00 H new ATOM 0 HG12 ILE A 13 16.855 4.026 1.485 1.00 0.00 H new ATOM 0 HG13 ILE A 13 18.263 3.063 1.084 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.359 0.669 1.603 1.00 0.00 H new ATOM 0 HG22 ILE A 13 16.916 -0.200 2.176 1.00 0.00 H new ATOM 0 HG23 ILE A 13 16.985 0.403 0.503 1.00 0.00 H new ATOM 0 HD11 ILE A 13 17.012 3.681 -0.965 1.00 0.00 H new ATOM 0 HD12 ILE A 13 16.982 1.918 -0.725 1.00 0.00 H new ATOM 0 HD13 ILE A 13 15.552 2.896 -0.318 1.00 0.00 H new ATOM 204 N ASN A 14 15.082 2.312 4.279 1.00 0.00 N ATOM 205 CA ASN A 14 14.596 2.163 5.646 1.00 0.00 C ATOM 206 C ASN A 14 13.083 2.346 5.701 1.00 0.00 C ATOM 207 O ASN A 14 12.338 1.378 5.856 1.00 0.00 O ATOM 208 CB ASN A 14 15.267 3.194 6.555 1.00 0.00 C ATOM 209 CG ASN A 14 16.728 2.818 6.792 1.00 0.00 C ATOM 210 OD1 ASN A 14 17.096 1.567 6.717 1.00 0.00 O flip ATOM 211 ND2 ASN A 14 17.557 3.688 7.056 1.00 0.00 N flip ATOM 0 H ASN A 14 15.849 2.975 4.168 1.00 0.00 H new ATOM 0 HA ASN A 14 14.843 1.159 5.990 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.208 4.183 6.101 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.739 3.248 7.507 1.00 0.00 H new ATOM 0 HD21 ASN A 14 17.270 4.665 7.115 1.00 0.00 H new ATOM 0 HD22 ASN A 14 18.531 3.432 7.216 1.00 0.00 H new ATOM 218 N VAL A 15 12.636 3.590 5.571 1.00 0.00 N ATOM 219 CA VAL A 15 11.208 3.883 5.606 1.00 0.00 C ATOM 220 C VAL A 15 10.927 5.239 4.968 1.00 0.00 C ATOM 221 O VAL A 15 10.448 6.158 5.633 1.00 0.00 O ATOM 222 CB VAL A 15 10.705 3.889 7.052 1.00 0.00 C ATOM 223 CG1 VAL A 15 9.194 3.648 7.063 1.00 0.00 C ATOM 224 CG2 VAL A 15 11.402 2.785 7.851 1.00 0.00 C ATOM 0 H VAL A 15 13.235 4.405 5.442 1.00 0.00 H new ATOM 0 HA VAL A 15 10.686 3.108 5.044 1.00 0.00 H new ATOM 0 HB VAL A 15 10.928 4.854 7.506 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.832 3.652 8.091 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.696 4.437 6.500 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.976 2.683 6.605 1.00 0.00 H new ATOM 0 HG21 VAL A 15 11.039 2.795 8.879 1.00 0.00 H new ATOM 0 HG22 VAL A 15 11.185 1.817 7.399 1.00 0.00 H new ATOM 0 HG23 VAL A 15 12.479 2.956 7.845 1.00 0.00 H new ATOM 234 N CYS A 16 11.229 5.365 3.678 1.00 0.00 N ATOM 235 CA CYS A 16 11.001 6.625 2.977 1.00 0.00 C ATOM 236 C CYS A 16 10.797 6.391 1.481 1.00 0.00 C ATOM 237 O CYS A 16 10.611 7.366 0.771 1.00 0.00 O ATOM 238 CB CYS A 16 12.188 7.569 3.213 1.00 0.00 C ATOM 239 SG CYS A 16 13.030 7.916 1.648 1.00 0.00 S ATOM 240 OXT CYS A 16 10.828 5.246 1.066 1.00 0.00 O ATOM 0 H CYS A 16 11.627 4.621 3.104 1.00 0.00 H new ATOM 0 HA CYS A 16 10.093 7.083 3.371 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.839 8.499 3.661 1.00 0.00 H new ATOM 0 HB3 CYS A 16 12.886 7.118 3.918 1.00 0.00 H new ATOM 0 HG CYS A 16 12.149 8.052 0.702 1.00 0.00 H new