USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 90 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 8 GLN :FLIP amide:sc= -1.35 F(o=-5.7!,f=-1.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.0423 K(o=-0.042,f=-1.4!) USER MOD Single : A 15 GLN : amide:sc= -0.682 X(o=-0.68,f=-1.1) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -14.038 0.702 1.000 1.00 0.00 N ATOM 94 CA GLU A 7 -13.418 -0.237 1.972 1.00 0.00 C ATOM 95 C GLU A 7 -12.095 -0.760 1.401 1.00 0.00 C ATOM 96 O GLU A 7 -11.146 -0.968 2.127 1.00 0.00 O ATOM 97 CB GLU A 7 -14.404 -1.394 2.270 1.00 0.00 C ATOM 98 CG GLU A 7 -14.541 -1.610 3.784 1.00 0.00 C ATOM 99 CD GLU A 7 -13.159 -1.786 4.416 1.00 0.00 C ATOM 100 OE1 GLU A 7 -12.506 -2.765 4.103 1.00 0.00 O ATOM 101 OE2 GLU A 7 -12.779 -0.936 5.206 1.00 0.00 O ATOM 0 HA GLU A 7 -13.204 0.276 2.909 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.380 -1.168 1.840 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.052 -2.310 1.797 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -15.051 -0.759 4.236 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -15.154 -2.490 3.980 1.00 0.00 H new ATOM 108 N GLN A 8 -12.005 -0.945 0.109 1.00 0.00 N ATOM 109 CA GLN A 8 -10.714 -1.420 -0.472 1.00 0.00 C ATOM 110 C GLN A 8 -9.609 -0.520 0.061 1.00 0.00 C ATOM 111 O GLN A 8 -8.587 -0.967 0.524 1.00 0.00 O ATOM 112 CB GLN A 8 -10.759 -1.328 -1.991 1.00 0.00 C ATOM 113 CG GLN A 8 -12.070 -1.919 -2.490 1.00 0.00 C ATOM 114 CD GLN A 8 -12.271 -3.324 -1.912 1.00 0.00 C ATOM 115 OE1 GLN A 8 -12.636 -3.460 -0.667 1.00 0.00 O flip ATOM 116 NE2 GLN A 8 -12.094 -4.308 -2.602 1.00 0.00 N flip ATOM 0 H GLN A 8 -12.758 -0.790 -0.561 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.534 -2.459 -0.195 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.671 -0.288 -2.307 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -9.916 -1.865 -2.425 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -12.901 -1.276 -2.200 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -12.066 -1.963 -3.579 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -11.809 -4.204 -3.576 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.231 -5.239 -2.208 1.00 0.00 H new ATOM 125 N VAL A 9 -9.843 0.757 0.022 1.00 0.00 N ATOM 126 CA VAL A 9 -8.855 1.733 0.554 1.00 0.00 C ATOM 127 C VAL A 9 -8.338 1.241 1.898 1.00 0.00 C ATOM 128 O VAL A 9 -7.213 0.815 2.041 1.00 0.00 O ATOM 129 CB VAL A 9 -9.560 3.065 0.792 1.00 0.00 C ATOM 130 CG1 VAL A 9 -8.582 4.072 1.401 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.127 3.582 -0.528 1.00 0.00 C ATOM 0 H VAL A 9 -10.691 1.174 -0.362 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.035 1.844 -0.156 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.382 2.926 1.494 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.093 5.020 1.568 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.209 3.689 2.351 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.746 4.226 0.719 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.631 4.534 -0.360 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.316 3.722 -1.242 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.840 2.859 -0.926 1.00 0.00 H new ATOM 141 N ASP A 10 -9.178 1.288 2.884 1.00 0.00 N ATOM 142 CA ASP A 10 -8.780 0.830 4.237 1.00 0.00 C ATOM 143 C ASP A 10 -8.031 -0.495 4.128 1.00 0.00 C ATOM 144 O ASP A 10 -7.079 -0.732 4.834 1.00 0.00 O ATOM 145 CB ASP A 10 -10.044 0.663 5.070 1.00 0.00 C ATOM 146 CG ASP A 10 -9.705 0.005 6.409 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.353 -1.163 6.400 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.803 0.680 7.421 1.00 0.00 O ATOM 0 H ASP A 10 -10.137 1.629 2.810 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.120 1.557 4.711 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.508 1.634 5.240 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.768 0.054 4.529 1.00 0.00 H new ATOM 153 N LYS A 11 -8.431 -1.339 3.223 1.00 0.00 N ATOM 154 CA LYS A 11 -7.712 -2.633 3.050 1.00 0.00 C ATOM 155 C LYS A 11 -6.402 -2.352 2.325 1.00 0.00 C ATOM 156 O LYS A 11 -5.365 -2.885 2.656 1.00 0.00 O ATOM 157 CB LYS A 11 -8.542 -3.604 2.210 1.00 0.00 C ATOM 158 CG LYS A 11 -9.867 -3.912 2.901 1.00 0.00 C ATOM 159 CD LYS A 11 -10.665 -4.890 2.032 1.00 0.00 C ATOM 160 CE LYS A 11 -12.101 -4.997 2.547 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.727 -6.240 2.013 1.00 0.00 N ATOM 0 H LYS A 11 -9.222 -1.192 2.596 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.534 -3.082 4.027 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.730 -3.174 1.226 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.984 -4.527 2.053 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.687 -4.343 3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.435 -2.994 3.054 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.666 -4.551 0.996 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.191 -5.871 2.046 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.108 -5.012 3.637 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.676 -4.125 2.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.704 -6.314 2.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.733 -6.207 0.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.182 -7.067 2.330 1.00 0.00 H new ATOM 175 N LEU A 12 -6.445 -1.496 1.348 1.00 0.00 N ATOM 176 CA LEU A 12 -5.214 -1.151 0.610 1.00 0.00 C ATOM 177 C LEU A 12 -4.207 -0.648 1.626 1.00 0.00 C ATOM 178 O LEU A 12 -3.121 -1.171 1.756 1.00 0.00 O ATOM 179 CB LEU A 12 -5.530 -0.068 -0.399 1.00 0.00 C ATOM 180 CG LEU A 12 -6.398 -0.563 -1.600 1.00 0.00 C ATOM 181 CD1 LEU A 12 -5.697 -0.194 -2.892 1.00 0.00 C ATOM 182 CD2 LEU A 12 -6.633 -2.086 -1.632 1.00 0.00 C ATOM 0 H LEU A 12 -7.289 -1.019 1.030 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.813 -2.013 0.077 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.053 0.745 0.105 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.596 0.343 -0.782 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.370 -0.083 -1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.293 -0.534 -3.739 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.576 0.888 -2.944 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.717 -0.670 -2.923 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.244 -2.342 -2.497 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.675 -2.601 -1.700 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.147 -2.394 -0.721 1.00 0.00 H new ATOM 194 N ILE A 13 -4.583 0.348 2.373 1.00 0.00 N ATOM 195 CA ILE A 13 -3.701 0.893 3.423 1.00 0.00 C ATOM 196 C ILE A 13 -2.986 -0.257 4.160 1.00 0.00 C ATOM 197 O ILE A 13 -1.782 -0.248 4.325 1.00 0.00 O ATOM 198 CB ILE A 13 -4.603 1.668 4.395 1.00 0.00 C ATOM 199 CG1 ILE A 13 -4.719 3.128 3.948 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.042 1.612 5.819 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.418 3.224 2.594 1.00 0.00 C ATOM 0 H ILE A 13 -5.487 0.814 2.294 1.00 0.00 H new ATOM 0 HA ILE A 13 -2.935 1.542 2.999 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.590 1.205 4.389 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.276 3.698 4.692 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.726 3.574 3.883 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.697 2.168 6.490 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.983 0.574 6.146 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.046 2.055 5.835 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.490 4.270 2.295 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.845 2.672 1.849 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.419 2.799 2.670 1.00 0.00 H new ATOM 213 N GLN A 14 -3.726 -1.230 4.619 1.00 0.00 N ATOM 214 CA GLN A 14 -3.101 -2.349 5.359 1.00 0.00 C ATOM 215 C GLN A 14 -1.940 -2.908 4.555 1.00 0.00 C ATOM 216 O GLN A 14 -0.856 -3.099 5.068 1.00 0.00 O ATOM 217 CB GLN A 14 -4.133 -3.445 5.608 1.00 0.00 C ATOM 218 CG GLN A 14 -5.218 -2.923 6.546 1.00 0.00 C ATOM 219 CD GLN A 14 -6.085 -4.085 7.027 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.605 -5.187 7.205 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.355 -3.881 7.248 1.00 0.00 N ATOM 0 H GLN A 14 -4.738 -1.293 4.510 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.731 -1.984 6.317 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.576 -3.763 4.664 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.651 -4.320 6.044 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.763 -2.419 7.399 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.834 -2.186 6.031 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.756 -2.955 7.098 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.946 -4.647 7.571 1.00 0.00 H new ATOM 230 N GLN A 15 -2.143 -3.165 3.296 1.00 0.00 N ATOM 231 CA GLN A 15 -1.017 -3.702 2.480 1.00 0.00 C ATOM 232 C GLN A 15 -0.126 -2.538 2.049 1.00 0.00 C ATOM 233 O GLN A 15 1.083 -2.647 2.012 1.00 0.00 O ATOM 234 CB GLN A 15 -1.543 -4.445 1.248 1.00 0.00 C ATOM 235 CG GLN A 15 -2.591 -3.602 0.532 1.00 0.00 C ATOM 236 CD GLN A 15 -3.070 -4.338 -0.721 1.00 0.00 C ATOM 237 OE1 GLN A 15 -3.087 -5.552 -0.757 1.00 0.00 O ATOM 238 NE2 GLN A 15 -3.463 -3.648 -1.757 1.00 0.00 N ATOM 0 H GLN A 15 -3.024 -3.030 2.800 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.444 -4.410 3.079 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.719 -4.668 0.570 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.976 -5.399 1.547 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.433 -3.408 1.197 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.170 -2.634 0.259 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.448 -2.629 -1.726 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.785 -4.128 -2.597 1.00 0.00 H new ATOM 247 N ALA A 16 -0.718 -1.421 1.739 1.00 0.00 N ATOM 248 CA ALA A 16 0.082 -0.236 1.318 1.00 0.00 C ATOM 249 C ALA A 16 1.206 0.016 2.331 1.00 0.00 C ATOM 250 O ALA A 16 2.350 0.197 1.968 1.00 0.00 O ATOM 251 CB ALA A 16 -0.840 0.992 1.254 1.00 0.00 C ATOM 0 H ALA A 16 -1.727 -1.275 1.759 1.00 0.00 H new ATOM 0 HA ALA A 16 0.521 -0.419 0.337 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.263 1.864 0.947 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.637 0.811 0.533 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.275 1.172 2.237 1.00 0.00 H new ATOM 257 N THR A 17 0.888 0.032 3.600 1.00 0.00 N ATOM 258 CA THR A 17 1.928 0.275 4.620 1.00 0.00 C ATOM 259 C THR A 17 3.094 -0.688 4.372 1.00 0.00 C ATOM 260 O THR A 17 4.245 -0.304 4.413 1.00 0.00 O ATOM 261 CB THR A 17 1.300 0.045 6.005 1.00 0.00 C ATOM 262 OG1 THR A 17 0.671 1.244 6.435 1.00 0.00 O ATOM 263 CG2 THR A 17 2.364 -0.358 7.019 1.00 0.00 C ATOM 0 H THR A 17 -0.053 -0.114 3.966 1.00 0.00 H new ATOM 0 HA THR A 17 2.309 1.295 4.568 1.00 0.00 H new ATOM 0 HB THR A 17 0.568 -0.759 5.931 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.267 1.103 7.317 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.898 -0.516 7.992 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.846 -1.280 6.694 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.110 0.433 7.098 1.00 0.00 H new