USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 87 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 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 6 -11.921 -3.070 1.785 1.00 0.00 N ATOM 108 CA LEU A 6 -10.462 -3.107 1.744 1.00 0.00 C ATOM 109 C LEU A 6 -9.906 -1.929 0.949 1.00 0.00 C ATOM 110 O LEU A 6 -8.866 -2.042 0.300 1.00 0.00 O ATOM 111 CB LEU A 6 -9.983 -4.425 1.130 1.00 0.00 C ATOM 112 CG LEU A 6 -8.751 -5.039 1.796 1.00 0.00 C ATOM 113 CD1 LEU A 6 -8.894 -6.550 1.896 1.00 0.00 C ATOM 114 CD2 LEU A 6 -7.490 -4.671 1.027 1.00 0.00 C ATOM 0 HA LEU A 6 -10.093 -3.034 2.767 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.799 -5.147 1.174 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.762 -4.258 0.076 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.669 -4.635 2.805 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.008 -6.969 2.373 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.775 -6.794 2.490 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.002 -6.972 0.897 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.623 -5.116 1.515 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.564 -5.046 0.006 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.379 -3.587 1.008 1.00 0.00 H new ATOM 126 N VAL A 7 -10.603 -0.800 1.007 1.00 0.00 N ATOM 127 CA VAL A 7 -10.176 0.398 0.293 1.00 0.00 C ATOM 128 C VAL A 7 -8.968 1.052 0.967 1.00 0.00 C ATOM 129 O VAL A 7 -7.980 1.366 0.303 1.00 0.00 O ATOM 130 CB VAL A 7 -11.316 1.430 0.183 1.00 0.00 C ATOM 131 CG1 VAL A 7 -10.887 2.614 -0.670 1.00 0.00 C ATOM 132 CG2 VAL A 7 -12.570 0.780 -0.385 1.00 0.00 C ATOM 0 H VAL A 7 -11.465 -0.689 1.540 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.893 0.076 -0.709 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.545 1.799 1.183 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.705 3.331 -0.735 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.020 3.094 -0.217 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.628 2.267 -1.670 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -13.365 1.523 -0.456 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.356 0.382 -1.377 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -12.888 -0.031 0.270 1.00 0.00 H new ATOM 142 N PRO A 8 -9.021 1.270 2.296 1.00 0.00 N ATOM 143 CA PRO A 8 -7.916 1.892 3.031 1.00 0.00 C ATOM 144 C PRO A 8 -6.736 0.944 3.214 1.00 0.00 C ATOM 145 O PRO A 8 -5.593 1.381 3.358 1.00 0.00 O ATOM 146 CB PRO A 8 -8.540 2.240 4.381 1.00 0.00 C ATOM 147 CG PRO A 8 -9.624 1.236 4.563 1.00 0.00 C ATOM 148 CD PRO A 8 -10.153 0.935 3.187 1.00 0.00 C ATOM 0 HA PRO A 8 -7.507 2.753 2.502 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.806 2.181 5.184 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.936 3.256 4.385 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.242 0.333 5.039 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.412 1.627 5.206 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.444 -0.111 3.090 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.035 1.533 2.957 1.00 0.00 H new ATOM 156 N VAL A 9 -7.017 -0.355 3.206 1.00 0.00 N ATOM 157 CA VAL A 9 -5.975 -1.363 3.372 1.00 0.00 C ATOM 158 C VAL A 9 -5.205 -1.580 2.073 1.00 0.00 C ATOM 159 O VAL A 9 -4.083 -2.087 2.086 1.00 0.00 O ATOM 160 CB VAL A 9 -6.557 -2.712 3.834 1.00 0.00 C ATOM 161 CG1 VAL A 9 -5.452 -3.613 4.366 1.00 0.00 C ATOM 162 CG2 VAL A 9 -7.635 -2.503 4.887 1.00 0.00 C ATOM 0 H VAL A 9 -7.956 -0.734 3.087 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.298 -0.986 4.139 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.015 -3.200 2.974 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.880 -4.562 4.688 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.720 -3.794 3.579 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.964 -3.129 5.212 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.032 -3.469 5.198 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.207 -1.991 5.749 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.440 -1.898 4.469 1.00 0.00 H new ATOM 172 N ALA A 10 -5.812 -1.197 0.951 1.00 0.00 N ATOM 173 CA ALA A 10 -5.176 -1.354 -0.354 1.00 0.00 C ATOM 174 C ALA A 10 -3.758 -0.796 -0.353 1.00 0.00 C ATOM 175 O ALA A 10 -2.907 -1.237 -1.124 1.00 0.00 O ATOM 176 CB ALA A 10 -6.005 -0.676 -1.433 1.00 0.00 C ATOM 0 H ALA A 10 -6.741 -0.777 0.920 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.118 -2.421 -0.568 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.517 -0.802 -2.400 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.997 -1.126 -1.466 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.096 0.387 -1.208 1.00 0.00 H new ATOM 182 N ILE A 11 -3.506 0.175 0.520 1.00 0.00 N ATOM 183 CA ILE A 11 -2.193 0.790 0.618 1.00 0.00 C ATOM 184 C ILE A 11 -1.279 0.019 1.566 1.00 0.00 C ATOM 185 O ILE A 11 -0.242 0.528 1.991 1.00 0.00 O ATOM 186 CB ILE A 11 -2.297 2.249 1.095 1.00 0.00 C ATOM 187 CG1 ILE A 11 -3.234 2.361 2.299 1.00 0.00 C ATOM 188 CG2 ILE A 11 -2.772 3.147 -0.038 1.00 0.00 C ATOM 189 CD1 ILE A 11 -2.805 3.406 3.305 1.00 0.00 C ATOM 0 H ILE A 11 -4.197 0.551 1.169 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.762 0.767 -0.383 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.305 2.579 1.405 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.238 2.598 1.947 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.291 1.392 2.796 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.840 4.175 0.317 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.064 3.095 -0.865 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.753 2.815 -0.378 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.516 3.429 4.131 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.814 3.159 3.686 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.775 4.384 2.824 1.00 0.00 H new ATOM 201 N ASN A 12 -1.659 -1.213 1.890 1.00 0.00 N ATOM 202 CA ASN A 12 -0.861 -2.049 2.776 1.00 0.00 C ATOM 203 C ASN A 12 -0.163 -3.143 1.976 1.00 0.00 C ATOM 204 O ASN A 12 0.941 -3.571 2.316 1.00 0.00 O ATOM 205 CB ASN A 12 -1.742 -2.671 3.859 1.00 0.00 C ATOM 206 CG ASN A 12 -0.961 -3.013 5.112 1.00 0.00 C ATOM 207 OD1 ASN A 12 -0.591 -4.167 5.333 1.00 0.00 O ATOM 208 ND2 ASN A 12 -0.705 -2.009 5.942 1.00 0.00 N ATOM 0 H ASN A 12 -2.515 -1.653 1.552 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.107 -1.426 3.257 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.545 -1.979 4.112 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.211 -3.574 3.468 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.183 -2.178 6.802 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.030 -1.068 5.720 1.00 0.00 H new ATOM 215 N THR A 13 -0.816 -3.585 0.906 1.00 0.00 N ATOM 216 CA THR A 13 -0.266 -4.622 0.042 1.00 0.00 C ATOM 217 C THR A 13 0.136 -4.040 -1.309 1.00 0.00 C ATOM 218 O THR A 13 1.048 -4.542 -1.965 1.00 0.00 O ATOM 219 CB THR A 13 -1.283 -5.746 -0.155 1.00 0.00 C ATOM 220 OG1 THR A 13 -1.666 -6.302 1.089 1.00 0.00 O ATOM 221 CG2 THR A 13 -0.765 -6.874 -1.022 1.00 0.00 C ATOM 0 H THR A 13 -1.731 -3.239 0.616 1.00 0.00 H new ATOM 0 HA THR A 13 0.623 -5.030 0.523 1.00 0.00 H new ATOM 0 HB THR A 13 -2.132 -5.282 -0.657 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.318 -7.018 0.940 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.535 -7.639 -1.122 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.508 -6.487 -2.008 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.121 -7.310 -0.561 1.00 0.00 H new ATOM 229 N VAL A 14 -0.550 -2.974 -1.720 1.00 0.00 N ATOM 230 CA VAL A 14 -0.259 -2.325 -2.991 1.00 0.00 C ATOM 231 C VAL A 14 0.814 -1.256 -2.820 1.00 0.00 C ATOM 232 O VAL A 14 1.560 -0.955 -3.753 1.00 0.00 O ATOM 233 CB VAL A 14 -1.521 -1.683 -3.599 1.00 0.00 C ATOM 234 CG1 VAL A 14 -1.239 -1.176 -5.004 1.00 0.00 C ATOM 235 CG2 VAL A 14 -2.674 -2.674 -3.604 1.00 0.00 C ATOM 0 H VAL A 14 -1.309 -2.545 -1.190 1.00 0.00 H new ATOM 0 HA VAL A 14 0.103 -3.098 -3.669 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.806 -0.831 -2.981 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.142 -0.726 -5.417 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.445 -0.430 -4.969 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.927 -2.008 -5.635 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.557 -2.203 -4.037 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.401 -3.547 -4.197 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.892 -2.983 -2.582 1.00 0.00 H new ATOM 245 N ALA A 15 0.888 -0.689 -1.621 1.00 0.00 N ATOM 246 CA ALA A 15 1.866 0.343 -1.319 1.00 0.00 C ATOM 247 C ALA A 15 3.267 -0.244 -1.205 1.00 0.00 C ATOM 248 O ALA A 15 4.250 0.391 -1.585 1.00 0.00 O ATOM 249 CB ALA A 15 1.489 1.063 -0.033 1.00 0.00 C ATOM 0 H ALA A 15 0.278 -0.930 -0.840 1.00 0.00 H new ATOM 0 HA ALA A 15 1.867 1.060 -2.140 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.229 1.834 0.183 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.508 1.524 -0.148 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.460 0.348 0.789 1.00 0.00 H new ATOM 255 N ALA A 16 3.350 -1.461 -0.675 1.00 0.00 N ATOM 256 CA ALA A 16 4.631 -2.136 -0.507 1.00 0.00 C ATOM 257 C ALA A 16 5.313 -2.372 -1.850 1.00 0.00 C ATOM 258 O ALA A 16 6.540 -2.322 -1.951 1.00 0.00 O ATOM 259 CB ALA A 16 4.437 -3.453 0.228 1.00 0.00 C ATOM 0 H ALA A 16 2.545 -1.999 -0.355 1.00 0.00 H new ATOM 0 HA ALA A 16 5.278 -1.490 0.087 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.401 -3.948 0.348 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.003 -3.261 1.209 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.768 -4.095 -0.346 1.00 0.00 H new ATOM 265 N GLY A 17 4.513 -2.631 -2.877 1.00 0.00 N ATOM 266 CA GLY A 17 5.059 -2.872 -4.200 1.00 0.00 C ATOM 267 C GLY A 17 5.967 -1.751 -4.674 1.00 0.00 C ATOM 268 O GLY A 17 6.812 -1.957 -5.544 1.00 0.00 O ATOM 0 H GLY A 17 3.496 -2.679 -2.818 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.618 -3.808 -4.193 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.240 -2.995 -4.909 1.00 0.00 H new