USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 5 HIS : no HD1:sc= -0.47 X(o=-0.47,f=-0.0087) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.0951 X(o=0.095,f=0) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.480 -1.946 1.764 1.00 0.00 N ATOM 47 CA LEU A 3 11.782 -0.799 2.343 1.00 0.00 C ATOM 48 C LEU A 3 10.770 -0.175 1.393 1.00 0.00 C ATOM 49 O LEU A 3 9.572 -0.172 1.667 1.00 0.00 O ATOM 50 CB LEU A 3 12.783 0.269 2.790 1.00 0.00 C ATOM 51 CG LEU A 3 12.158 1.594 3.239 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.218 1.371 4.412 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.238 2.596 3.603 1.00 0.00 C ATOM 0 HA LEU A 3 11.231 -1.181 3.203 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.377 -0.132 3.611 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.470 0.469 1.968 1.00 0.00 H new ATOM 0 HG LEU A 3 11.579 2.000 2.409 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.784 2.323 4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.422 0.688 4.116 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.773 0.942 5.246 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.775 3.531 3.919 1.00 0.00 H new ATOM 0 HD22 LEU A 3 13.845 2.198 4.416 1.00 0.00 H new ATOM 0 HD23 LEU A 3 13.871 2.780 2.735 1.00 0.00 H new ATOM 65 N ILE A 4 11.258 0.332 0.280 1.00 0.00 N ATOM 66 CA ILE A 4 10.443 1.100 -0.651 1.00 0.00 C ATOM 67 C ILE A 4 9.258 0.292 -1.174 1.00 0.00 C ATOM 68 O ILE A 4 8.187 0.835 -1.433 1.00 0.00 O ATOM 69 CB ILE A 4 11.313 1.610 -1.813 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.269 2.687 -1.290 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.469 2.135 -2.970 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.577 3.961 -0.851 1.00 0.00 C ATOM 0 H ILE A 4 12.230 0.226 -0.009 1.00 0.00 H new ATOM 0 HA ILE A 4 10.032 1.953 -0.111 1.00 0.00 H new ATOM 0 HB ILE A 4 11.891 0.774 -2.208 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.831 2.282 -0.449 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.991 2.928 -2.070 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.123 2.485 -3.768 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.832 1.335 -3.347 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.848 2.960 -2.622 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.320 4.674 -0.494 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.037 4.391 -1.695 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.875 3.736 -0.048 1.00 0.00 H new ATOM 84 N HIS A 5 9.434 -1.013 -1.263 1.00 0.00 N ATOM 85 CA HIS A 5 8.396 -1.882 -1.803 1.00 0.00 C ATOM 86 C HIS A 5 7.326 -2.120 -0.752 1.00 0.00 C ATOM 87 O HIS A 5 6.154 -2.334 -1.069 1.00 0.00 O ATOM 88 CB HIS A 5 8.994 -3.209 -2.272 1.00 0.00 C ATOM 89 CG HIS A 5 10.096 -3.030 -3.264 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.999 -3.393 -4.585 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.333 -2.507 -3.112 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.129 -3.102 -5.197 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.952 -2.564 -4.326 1.00 0.00 N ATOM 0 H HIS A 5 10.283 -1.497 -0.970 1.00 0.00 H new ATOM 0 HA HIS A 5 7.941 -1.394 -2.665 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.374 -3.756 -1.409 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.208 -3.820 -2.716 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.754 -2.116 -2.197 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.343 -3.277 -6.241 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.899 -2.242 -4.525 1.00 0.00 H new ATOM 102 N ALA A 6 7.734 -2.040 0.504 1.00 0.00 N ATOM 103 CA ALA A 6 6.818 -2.185 1.610 1.00 0.00 C ATOM 104 C ALA A 6 6.147 -0.859 1.866 1.00 0.00 C ATOM 105 O ALA A 6 5.005 -0.793 2.315 1.00 0.00 O ATOM 106 CB ALA A 6 7.557 -2.651 2.853 1.00 0.00 C ATOM 0 H ALA A 6 8.702 -1.874 0.778 1.00 0.00 H new ATOM 0 HA ALA A 6 6.066 -2.934 1.363 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.852 -2.755 3.678 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.030 -3.613 2.656 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.320 -1.919 3.118 1.00 0.00 H new ATOM 112 N VAL A 7 6.892 0.198 1.589 1.00 0.00 N ATOM 113 CA VAL A 7 6.372 1.546 1.618 1.00 0.00 C ATOM 114 C VAL A 7 5.213 1.678 0.656 1.00 0.00 C ATOM 115 O VAL A 7 4.111 2.070 1.026 1.00 0.00 O ATOM 116 CB VAL A 7 7.468 2.562 1.231 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.874 3.882 0.758 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.403 2.781 2.397 1.00 0.00 C ATOM 0 H VAL A 7 7.879 0.140 1.337 1.00 0.00 H new ATOM 0 HA VAL A 7 6.033 1.756 2.632 1.00 0.00 H new ATOM 0 HB VAL A 7 8.032 2.147 0.396 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.678 4.569 0.495 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.247 3.706 -0.116 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.271 4.316 1.556 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.173 3.499 2.116 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.840 3.167 3.247 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.871 1.835 2.671 1.00 0.00 H new ATOM 128 N ARG A 8 5.480 1.324 -0.579 1.00 0.00 N ATOM 129 CA ARG A 8 4.507 1.441 -1.638 1.00 0.00 C ATOM 130 C ARG A 8 3.303 0.552 -1.386 1.00 0.00 C ATOM 131 O ARG A 8 2.165 0.972 -1.573 1.00 0.00 O ATOM 132 CB ARG A 8 5.180 1.106 -2.950 1.00 0.00 C ATOM 133 CG ARG A 8 6.181 2.170 -3.364 1.00 0.00 C ATOM 134 CD ARG A 8 6.751 1.895 -4.745 1.00 0.00 C ATOM 135 NE ARG A 8 5.701 1.820 -5.764 1.00 0.00 N ATOM 136 CZ ARG A 8 5.548 2.699 -6.755 1.00 0.00 C ATOM 137 NH1 ARG A 8 6.360 3.744 -6.860 1.00 0.00 N ATOM 138 NH2 ARG A 8 4.570 2.534 -7.638 1.00 0.00 N ATOM 0 H ARG A 8 6.379 0.946 -0.878 1.00 0.00 H new ATOM 0 HA ARG A 8 4.132 2.464 -1.675 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.688 0.145 -2.862 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.424 0.997 -3.728 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.698 3.147 -3.357 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.992 2.210 -2.637 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.458 2.681 -5.009 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.308 0.958 -4.728 1.00 0.00 H new ATOM 0 HE ARG A 8 5.042 1.043 -5.712 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.108 3.879 -6.180 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.236 4.412 -7.621 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.939 1.737 -7.557 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.450 3.204 -8.397 1.00 0.00 H new ATOM 152 N GLY A 9 3.551 -0.660 -0.917 1.00 0.00 N ATOM 153 CA GLY A 9 2.460 -1.551 -0.576 1.00 0.00 C ATOM 154 C GLY A 9 1.733 -1.097 0.673 1.00 0.00 C ATOM 155 O GLY A 9 0.704 -1.654 1.047 1.00 0.00 O ATOM 0 H GLY A 9 4.484 -1.043 -0.766 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.757 -1.600 -1.408 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.847 -2.559 -0.425 1.00 0.00 H new ATOM 159 N TYR A 10 2.275 -0.077 1.314 1.00 0.00 N ATOM 160 CA TYR A 10 1.664 0.511 2.481 1.00 0.00 C ATOM 161 C TYR A 10 0.698 1.625 2.075 1.00 0.00 C ATOM 162 O TYR A 10 -0.492 1.537 2.359 1.00 0.00 O ATOM 163 CB TYR A 10 2.762 1.022 3.426 1.00 0.00 C ATOM 164 CG TYR A 10 2.352 2.164 4.317 1.00 0.00 C ATOM 165 CD1 TYR A 10 2.880 3.427 4.108 1.00 0.00 C ATOM 166 CD2 TYR A 10 1.450 1.987 5.356 1.00 0.00 C ATOM 167 CE1 TYR A 10 2.520 4.490 4.904 1.00 0.00 C ATOM 168 CE2 TYR A 10 1.081 3.047 6.161 1.00 0.00 C ATOM 169 CZ TYR A 10 1.621 4.296 5.931 1.00 0.00 C ATOM 170 OH TYR A 10 1.253 5.357 6.727 1.00 0.00 O ATOM 0 H TYR A 10 3.152 0.364 1.036 1.00 0.00 H new ATOM 0 HA TYR A 10 1.080 -0.242 3.010 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.096 0.194 4.052 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.618 1.336 2.828 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.587 3.580 3.306 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.031 1.008 5.538 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.939 5.469 4.726 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.375 2.899 6.965 1.00 0.00 H new ATOM 0 HH TYR A 10 0.612 5.052 7.403 1.00 0.00 H new ATOM 180 N TRP A 11 1.193 2.659 1.389 1.00 0.00 N ATOM 181 CA TRP A 11 0.349 3.810 1.073 1.00 0.00 C ATOM 182 C TRP A 11 -0.537 3.578 -0.155 1.00 0.00 C ATOM 183 O TRP A 11 -1.674 4.046 -0.186 1.00 0.00 O ATOM 184 CB TRP A 11 1.165 5.107 0.938 1.00 0.00 C ATOM 185 CG TRP A 11 2.185 5.133 -0.164 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.434 4.593 -0.142 1.00 0.00 C ATOM 187 CD2 TRP A 11 2.055 5.787 -1.430 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.082 4.850 -1.325 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.259 5.588 -2.129 1.00 0.00 C ATOM 190 CE3 TRP A 11 1.037 6.519 -2.039 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.471 6.092 -3.409 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.247 7.023 -3.310 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.456 6.810 -3.982 1.00 0.00 C ATOM 0 H TRP A 11 2.153 2.722 1.049 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.321 3.931 1.924 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.472 5.934 0.784 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.676 5.291 1.883 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.855 4.042 0.686 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.024 4.541 -1.565 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.101 6.690 -1.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.401 5.923 -3.931 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.465 7.591 -3.792 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.591 7.220 -4.972 1.00 0.00 H new ATOM 204 N LEU A 12 -0.049 2.829 -1.142 1.00 0.00 N ATOM 205 CA LEU A 12 -0.823 2.588 -2.362 1.00 0.00 C ATOM 206 C LEU A 12 -1.993 1.676 -2.061 1.00 0.00 C ATOM 207 O LEU A 12 -3.026 1.722 -2.724 1.00 0.00 O ATOM 208 CB LEU A 12 0.048 1.957 -3.449 1.00 0.00 C ATOM 209 CG LEU A 12 1.139 2.858 -4.013 1.00 0.00 C ATOM 210 CD1 LEU A 12 2.021 2.088 -4.982 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.517 4.055 -4.703 1.00 0.00 C ATOM 0 H LEU A 12 0.868 2.382 -1.124 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.190 3.548 -2.724 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.515 1.060 -3.042 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.596 1.638 -4.268 1.00 0.00 H new ATOM 0 HG LEU A 12 1.761 3.209 -3.190 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.794 2.749 -5.374 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.488 1.251 -4.463 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.414 1.711 -5.805 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.304 4.694 -5.103 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.123 3.714 -5.517 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.079 4.619 -3.986 1.00 0.00 H new ATOM 223 N THR A 13 -1.800 0.847 -1.056 1.00 0.00 N ATOM 224 CA THR A 13 -2.802 -0.089 -0.601 1.00 0.00 C ATOM 225 C THR A 13 -3.682 0.543 0.498 1.00 0.00 C ATOM 226 O THR A 13 -4.730 0.012 0.871 1.00 0.00 O ATOM 227 CB THR A 13 -2.080 -1.371 -0.117 1.00 0.00 C ATOM 228 OG1 THR A 13 -2.072 -2.358 -1.156 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.680 -1.945 1.147 1.00 0.00 C ATOM 0 H THR A 13 -0.929 0.805 -0.526 1.00 0.00 H new ATOM 0 HA THR A 13 -3.478 -0.352 -1.415 1.00 0.00 H new ATOM 0 HB THR A 13 -1.056 -1.084 0.124 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.612 -3.163 -0.839 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.131 -2.841 1.436 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.617 -1.208 1.947 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.725 -2.200 0.970 1.00 0.00 H new ATOM 237 N ASN A 14 -3.273 1.714 0.967 1.00 0.00 N ATOM 238 CA ASN A 14 -3.958 2.387 2.063 1.00 0.00 C ATOM 239 C ASN A 14 -4.988 3.394 1.568 1.00 0.00 C ATOM 240 O ASN A 14 -6.160 3.322 1.928 1.00 0.00 O ATOM 241 CB ASN A 14 -2.940 3.124 2.916 1.00 0.00 C ATOM 242 CG ASN A 14 -3.072 2.810 4.387 1.00 0.00 C ATOM 243 OD1 ASN A 14 -3.816 3.468 5.113 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.341 1.801 4.831 1.00 0.00 N ATOM 0 H ASN A 14 -2.466 2.220 0.603 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.477 1.621 2.640 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.936 2.863 2.582 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.056 4.197 2.766 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.379 1.538 5.816 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.739 1.286 4.189 1.00 0.00 H new