USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 GLN : amide:sc= -0.133 X(o=-0.13,f=-0.54) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0.00407 X(o=0.0041,f=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N ALA A 3 2.471 -3.934 0.794 1.00 44.22 N ATOM 19 CA ALA A 3 1.756 -4.843 1.680 1.00 33.11 C ATOM 20 C ALA A 3 1.039 -5.931 0.888 1.00 54.12 C ATOM 21 O ALA A 3 0.786 -7.022 1.400 1.00 31.22 O ATOM 22 CB ALA A 3 0.764 -4.072 2.538 1.00 0.24 C ATOM 0 HA ALA A 3 2.485 -5.325 2.331 1.00 33.11 H new ATOM 0 HB1 ALA A 3 0.237 -4.764 3.195 1.00 0.24 H new ATOM 0 HB2 ALA A 3 1.298 -3.336 3.139 1.00 0.24 H new ATOM 0 HB3 ALA A 3 0.046 -3.563 1.895 1.00 0.24 H new ATOM 28 N LEU A 4 0.712 -5.627 -0.363 1.00 42.05 N ATOM 29 CA LEU A 4 0.023 -6.579 -1.227 1.00 72.32 C ATOM 30 C LEU A 4 1.021 -7.449 -1.985 1.00 11.21 C ATOM 31 O LEU A 4 0.659 -8.488 -2.537 1.00 1.43 O ATOM 32 CB LEU A 4 -0.880 -5.840 -2.216 1.00 35.01 C ATOM 33 CG LEU A 4 -2.109 -5.153 -1.618 1.00 71.35 C ATOM 34 CD1 LEU A 4 -2.923 -4.473 -2.708 1.00 51.01 C ATOM 35 CD2 LEU A 4 -2.965 -6.157 -0.859 1.00 44.02 C ATOM 0 H LEU A 4 0.913 -4.728 -0.802 1.00 42.05 H new ATOM 0 HA LEU A 4 -0.589 -7.225 -0.598 1.00 72.32 H new ATOM 0 HB2 LEU A 4 -0.282 -5.088 -2.731 1.00 35.01 H new ATOM 0 HB3 LEU A 4 -1.217 -6.551 -2.971 1.00 35.01 H new ATOM 0 HG LEU A 4 -1.770 -4.391 -0.916 1.00 71.35 H new ATOM 0 HD11 LEU A 4 -3.793 -3.990 -2.264 1.00 51.01 H new ATOM 0 HD12 LEU A 4 -2.308 -3.725 -3.208 1.00 51.01 H new ATOM 0 HD13 LEU A 4 -3.252 -5.217 -3.434 1.00 51.01 H new ATOM 0 HD21 LEU A 4 -3.835 -5.651 -0.440 1.00 44.02 H new ATOM 0 HD22 LEU A 4 -3.295 -6.942 -1.540 1.00 44.02 H new ATOM 0 HD23 LEU A 4 -2.379 -6.598 -0.053 1.00 44.02 H new ATOM 47 N GLN A 5 2.278 -7.017 -2.005 1.00 31.51 N ATOM 48 CA GLN A 5 3.328 -7.758 -2.694 1.00 23.13 C ATOM 49 C GLN A 5 3.699 -9.021 -1.923 1.00 2.32 C ATOM 50 O GLN A 5 4.317 -9.934 -2.470 1.00 62.41 O ATOM 51 CB GLN A 5 4.565 -6.877 -2.879 1.00 22.34 C ATOM 52 CG GLN A 5 5.342 -7.178 -4.150 1.00 74.04 C ATOM 53 CD GLN A 5 6.680 -7.835 -3.876 1.00 1.34 C ATOM 54 OE1 GLN A 5 7.397 -7.447 -2.953 1.00 2.31 O ATOM 55 NE2 GLN A 5 7.024 -8.836 -4.677 1.00 43.22 N ATOM 0 H GLN A 5 2.594 -6.159 -1.553 1.00 31.51 H new ATOM 0 HA GLN A 5 2.949 -8.051 -3.673 1.00 23.13 H new ATOM 0 HB2 GLN A 5 4.258 -5.831 -2.890 1.00 22.34 H new ATOM 0 HB3 GLN A 5 5.224 -7.006 -2.021 1.00 22.34 H new ATOM 0 HG2 GLN A 5 4.746 -7.829 -4.789 1.00 74.04 H new ATOM 0 HG3 GLN A 5 5.503 -6.251 -4.701 1.00 74.04 H new ATOM 0 HE21 GLN A 5 6.399 -9.125 -5.430 1.00 43.22 H new ATOM 0 HE22 GLN A 5 7.913 -9.316 -4.540 1.00 43.22 H new ATOM 64 N ILE A 6 3.318 -9.064 -0.651 1.00 25.54 N ATOM 65 CA ILE A 6 3.611 -10.216 0.195 1.00 53.55 C ATOM 66 C ILE A 6 2.631 -11.354 -0.069 1.00 62.14 C ATOM 67 O ILE A 6 3.016 -12.466 -0.432 1.00 42.23 O ATOM 68 CB ILE A 6 3.559 -9.845 1.688 1.00 10.34 C ATOM 69 CG1 ILE A 6 4.924 -9.338 2.158 1.00 1.11 C ATOM 70 CG2 ILE A 6 3.119 -11.043 2.517 1.00 41.34 C ATOM 71 CD1 ILE A 6 5.132 -7.858 1.925 1.00 11.33 C ATOM 0 H ILE A 6 2.806 -8.316 -0.183 1.00 25.54 H new ATOM 0 HA ILE A 6 4.620 -10.543 -0.055 1.00 53.55 H new ATOM 0 HB ILE A 6 2.829 -9.047 1.823 1.00 10.34 H new ATOM 0 HG12 ILE A 6 5.034 -9.549 3.222 1.00 1.11 H new ATOM 0 HG13 ILE A 6 5.707 -9.893 1.640 1.00 1.11 H new ATOM 0 HG21 ILE A 6 3.087 -10.765 3.570 1.00 41.34 H new ATOM 0 HG22 ILE A 6 2.128 -11.363 2.196 1.00 41.34 H new ATOM 0 HG23 ILE A 6 3.827 -11.861 2.379 1.00 41.34 H new ATOM 0 HD11 ILE A 6 6.120 -7.569 2.282 1.00 11.33 H new ATOM 0 HD12 ILE A 6 5.054 -7.643 0.859 1.00 11.33 H new ATOM 0 HD13 ILE A 6 4.372 -7.294 2.465 1.00 11.33 H new ATOM 83 N PRO A 7 1.333 -11.072 0.115 1.00 71.30 N ATOM 84 CA PRO A 7 0.270 -12.059 -0.100 1.00 24.22 C ATOM 85 C PRO A 7 0.087 -12.402 -1.574 1.00 64.42 C ATOM 86 O PRO A 7 -0.525 -13.415 -1.915 1.00 2.20 O ATOM 87 CB PRO A 7 -0.978 -11.361 0.446 1.00 42.14 C ATOM 88 CG PRO A 7 -0.679 -9.906 0.329 1.00 34.00 C ATOM 89 CD PRO A 7 0.802 -9.768 0.547 1.00 61.42 C ATOM 0 HA PRO A 7 0.491 -13.009 0.387 1.00 24.22 H new ATOM 0 HB2 PRO A 7 -1.865 -11.630 -0.127 1.00 42.14 H new ATOM 0 HB3 PRO A 7 -1.169 -11.644 1.481 1.00 42.14 H new ATOM 0 HG2 PRO A 7 -0.966 -9.526 -0.652 1.00 34.00 H new ATOM 0 HG3 PRO A 7 -1.237 -9.332 1.069 1.00 34.00 H new ATOM 0 HD2 PRO A 7 1.220 -8.950 -0.039 1.00 61.42 H new ATOM 0 HD3 PRO A 7 1.037 -9.564 1.592 1.00 61.42 H new ATOM 97 N PHE A 8 0.622 -11.553 -2.445 1.00 63.24 N ATOM 98 CA PHE A 8 0.517 -11.767 -3.884 1.00 43.21 C ATOM 99 C PHE A 8 1.368 -12.956 -4.321 1.00 10.20 C ATOM 100 O PHE A 8 1.015 -13.676 -5.254 1.00 53.34 O ATOM 101 CB PHE A 8 0.951 -10.510 -4.641 1.00 1.43 C ATOM 102 CG PHE A 8 1.017 -10.699 -6.129 1.00 41.43 C ATOM 103 CD1 PHE A 8 -0.011 -11.334 -6.806 1.00 70.54 C ATOM 104 CD2 PHE A 8 2.107 -10.240 -6.852 1.00 11.05 C ATOM 105 CE1 PHE A 8 0.048 -11.510 -8.176 1.00 33.40 C ATOM 106 CE2 PHE A 8 2.171 -10.413 -8.221 1.00 40.45 C ATOM 107 CZ PHE A 8 1.139 -11.048 -8.885 1.00 4.25 C ATOM 0 H PHE A 8 1.132 -10.711 -2.180 1.00 63.24 H new ATOM 0 HA PHE A 8 -0.525 -11.983 -4.119 1.00 43.21 H new ATOM 0 HB2 PHE A 8 0.255 -9.702 -4.416 1.00 1.43 H new ATOM 0 HB3 PHE A 8 1.930 -10.197 -4.279 1.00 1.43 H new ATOM 0 HD1 PHE A 8 -0.868 -11.696 -6.258 1.00 70.54 H new ATOM 0 HD2 PHE A 8 2.916 -9.741 -6.339 1.00 11.05 H new ATOM 0 HE1 PHE A 8 -0.759 -12.009 -8.692 1.00 33.40 H new ATOM 0 HE2 PHE A 8 3.027 -10.052 -8.772 1.00 40.45 H new ATOM 0 HZ PHE A 8 1.186 -11.183 -9.956 1.00 4.25 H new ATOM 117 N ALA A 9 2.491 -13.154 -3.639 1.00 62.40 N ATOM 118 CA ALA A 9 3.392 -14.256 -3.955 1.00 0.02 C ATOM 119 C ALA A 9 2.806 -15.590 -3.506 1.00 72.32 C ATOM 120 O ALA A 9 3.066 -16.629 -4.114 1.00 15.52 O ATOM 121 CB ALA A 9 4.750 -14.030 -3.307 1.00 40.51 C ATOM 0 H ALA A 9 2.799 -12.566 -2.864 1.00 62.40 H new ATOM 0 HA ALA A 9 3.519 -14.290 -5.037 1.00 0.02 H new ATOM 0 HB1 ALA A 9 5.412 -14.860 -3.551 1.00 40.51 H new ATOM 0 HB2 ALA A 9 5.181 -13.101 -3.679 1.00 40.51 H new ATOM 0 HB3 ALA A 9 4.631 -13.967 -2.225 1.00 40.51 H new ATOM 127 N MET A 10 2.015 -15.555 -2.439 1.00 13.11 N ATOM 128 CA MET A 10 1.391 -16.762 -1.910 1.00 24.53 C ATOM 129 C MET A 10 0.065 -17.041 -2.610 1.00 30.15 C ATOM 130 O MET A 10 -0.301 -18.196 -2.828 1.00 4.32 O ATOM 131 CB MET A 10 1.168 -16.628 -0.402 1.00 72.12 C ATOM 132 CG MET A 10 2.456 -16.610 0.404 1.00 2.40 C ATOM 133 SD MET A 10 2.215 -17.138 2.111 1.00 62.41 S ATOM 134 CE MET A 10 3.724 -16.539 2.867 1.00 22.43 C ATOM 0 H MET A 10 1.791 -14.704 -1.924 1.00 13.11 H new ATOM 0 HA MET A 10 2.063 -17.600 -2.097 1.00 24.53 H new ATOM 0 HB2 MET A 10 0.613 -15.711 -0.205 1.00 72.12 H new ATOM 0 HB3 MET A 10 0.547 -17.456 -0.060 1.00 72.12 H new ATOM 0 HG2 MET A 10 3.188 -17.261 -0.074 1.00 2.40 H new ATOM 0 HG3 MET A 10 2.872 -15.602 0.395 1.00 2.40 H new ATOM 0 HE1 MET A 10 3.724 -16.790 3.928 1.00 22.43 H new ATOM 0 HE2 MET A 10 4.583 -17.005 2.384 1.00 22.43 H new ATOM 0 HE3 MET A 10 3.785 -15.457 2.750 1.00 22.43 H new ATOM 144 N GLN A 11 -0.650 -15.976 -2.958 1.00 33.42 N ATOM 145 CA GLN A 11 -1.937 -16.108 -3.632 1.00 24.12 C ATOM 146 C GLN A 11 -1.782 -16.839 -4.961 1.00 72.33 C ATOM 147 O GLN A 11 -2.722 -17.468 -5.447 1.00 64.33 O ATOM 148 CB GLN A 11 -2.558 -14.730 -3.864 1.00 12.34 C ATOM 149 CG GLN A 11 -3.898 -14.779 -4.579 1.00 75.32 C ATOM 150 CD GLN A 11 -3.835 -14.196 -5.977 1.00 75.53 C ATOM 151 OE1 GLN A 11 -3.753 -12.980 -6.152 1.00 72.42 O ATOM 152 NE2 GLN A 11 -3.874 -15.063 -6.983 1.00 23.24 N ATOM 0 H GLN A 11 -0.361 -15.013 -2.785 1.00 33.42 H new ATOM 0 HA GLN A 11 -2.597 -16.693 -2.991 1.00 24.12 H new ATOM 0 HB2 GLN A 11 -2.687 -14.232 -2.903 1.00 12.34 H new ATOM 0 HB3 GLN A 11 -1.866 -14.123 -4.448 1.00 12.34 H new ATOM 0 HG2 GLN A 11 -4.238 -15.813 -4.636 1.00 75.32 H new ATOM 0 HG3 GLN A 11 -4.638 -14.232 -3.994 1.00 75.32 H new ATOM 0 HE21 GLN A 11 -3.942 -16.063 -6.792 1.00 23.24 H new ATOM 0 HE22 GLN A 11 -3.836 -14.729 -7.946 1.00 23.24 H new ATOM 161 N MET A 12 -0.591 -16.752 -5.544 1.00 51.33 N ATOM 162 CA MET A 12 -0.314 -17.406 -6.818 1.00 20.34 C ATOM 163 C MET A 12 0.264 -18.801 -6.598 1.00 13.23 C ATOM 164 O MET A 12 0.158 -19.670 -7.462 1.00 74.13 O ATOM 165 CB MET A 12 0.657 -16.564 -7.648 1.00 20.34 C ATOM 166 CG MET A 12 -0.009 -15.826 -8.798 1.00 25.23 C ATOM 167 SD MET A 12 1.151 -14.814 -9.737 1.00 71.32 S ATOM 168 CE MET A 12 1.002 -15.550 -11.363 1.00 65.53 C ATOM 0 H MET A 12 0.198 -16.235 -5.155 1.00 51.33 H new ATOM 0 HA MET A 12 -1.254 -17.503 -7.361 1.00 20.34 H new ATOM 0 HB2 MET A 12 1.145 -15.839 -6.996 1.00 20.34 H new ATOM 0 HB3 MET A 12 1.438 -17.212 -8.046 1.00 20.34 H new ATOM 0 HG2 MET A 12 -0.478 -16.549 -9.466 1.00 25.23 H new ATOM 0 HG3 MET A 12 -0.804 -15.192 -8.406 1.00 25.23 H new ATOM 0 HE1 MET A 12 1.661 -15.031 -12.059 1.00 65.53 H new ATOM 0 HE2 MET A 12 1.282 -16.602 -11.313 1.00 65.53 H new ATOM 0 HE3 MET A 12 -0.029 -15.465 -11.708 1.00 65.53 H new ATOM 178 N ALA A 13 0.875 -19.007 -5.436 1.00 2.32 N ATOM 179 CA ALA A 13 1.468 -20.296 -5.102 1.00 51.04 C ATOM 180 C ALA A 13 0.413 -21.397 -5.084 1.00 12.23 C ATOM 181 O ALA A 13 0.674 -22.527 -5.497 1.00 34.03 O ATOM 182 CB ALA A 13 2.177 -20.219 -3.759 1.00 21.15 C ATOM 0 H ALA A 13 0.972 -18.297 -4.710 1.00 2.32 H new ATOM 0 HA ALA A 13 2.199 -20.542 -5.872 1.00 51.04 H new ATOM 0 HB1 ALA A 13 2.615 -21.189 -3.523 1.00 21.15 H new ATOM 0 HB2 ALA A 13 2.965 -19.467 -3.806 1.00 21.15 H new ATOM 0 HB3 ALA A 13 1.460 -19.946 -2.984 1.00 21.15 H new ATOM 188 N TYR A 14 -0.778 -21.060 -4.602 1.00 13.11 N ATOM 189 CA TYR A 14 -1.872 -22.021 -4.526 1.00 70.25 C ATOM 190 C TYR A 14 -2.728 -21.973 -5.789 1.00 1.34 C ATOM 191 O TYR A 14 -3.313 -22.977 -6.194 1.00 70.11 O ATOM 192 CB TYR A 14 -2.739 -21.743 -3.298 1.00 34.13 C ATOM 193 CG TYR A 14 -3.955 -20.895 -3.594 1.00 54.12 C ATOM 194 CD1 TYR A 14 -3.832 -19.534 -3.848 1.00 72.33 C ATOM 195 CD2 TYR A 14 -5.227 -21.453 -3.619 1.00 73.35 C ATOM 196 CE1 TYR A 14 -4.940 -18.755 -4.119 1.00 54.00 C ATOM 197 CE2 TYR A 14 -6.341 -20.682 -3.891 1.00 22.12 C ATOM 198 CZ TYR A 14 -6.192 -19.334 -4.140 1.00 13.53 C ATOM 199 OH TYR A 14 -7.299 -18.562 -4.409 1.00 12.41 O ATOM 0 H TYR A 14 -1.011 -20.128 -4.258 1.00 13.11 H new ATOM 0 HA TYR A 14 -1.440 -23.018 -4.439 1.00 70.25 H new ATOM 0 HB2 TYR A 14 -3.064 -22.692 -2.871 1.00 34.13 H new ATOM 0 HB3 TYR A 14 -2.133 -21.243 -2.542 1.00 34.13 H new ATOM 0 HD1 TYR A 14 -2.853 -19.078 -3.833 1.00 72.33 H new ATOM 0 HD2 TYR A 14 -5.347 -22.508 -3.422 1.00 73.35 H new ATOM 0 HE1 TYR A 14 -4.827 -17.699 -4.313 1.00 54.00 H new ATOM 0 HE2 TYR A 14 -7.322 -21.132 -3.908 1.00 22.12 H new ATOM 0 HH TYR A 14 -8.102 -19.123 -4.387 1.00 12.41 H new ATOM 209 N ARG A 15 -2.795 -20.797 -6.405 1.00 70.42 N ATOM 210 CA ARG A 15 -3.579 -20.616 -7.621 1.00 31.11 C ATOM 211 C ARG A 15 -3.123 -21.581 -8.711 1.00 63.21 C ATOM 212 O ARG A 15 -3.869 -21.878 -9.644 1.00 42.25 O ATOM 213 CB ARG A 15 -3.461 -19.175 -8.119 1.00 13.50 C ATOM 214 CG ARG A 15 -4.802 -18.481 -8.299 1.00 3.33 C ATOM 215 CD ARG A 15 -4.881 -17.759 -9.635 1.00 4.44 C ATOM 216 NE ARG A 15 -5.767 -18.440 -10.574 1.00 32.33 N ATOM 217 CZ ARG A 15 -6.205 -17.892 -11.702 1.00 5.22 C ATOM 218 NH1 ARG A 15 -5.839 -16.660 -12.029 1.00 64.34 N ATOM 219 NH2 ARG A 15 -7.009 -18.576 -12.505 1.00 52.21 N ATOM 0 H ARG A 15 -2.316 -19.956 -6.082 1.00 70.42 H new ATOM 0 HA ARG A 15 -4.622 -20.828 -7.386 1.00 31.11 H new ATOM 0 HB2 ARG A 15 -2.858 -18.604 -7.413 1.00 13.50 H new ATOM 0 HB3 ARG A 15 -2.929 -19.171 -9.070 1.00 13.50 H new ATOM 0 HG2 ARG A 15 -5.605 -19.215 -8.233 1.00 3.33 H new ATOM 0 HG3 ARG A 15 -4.955 -17.768 -7.489 1.00 3.33 H new ATOM 0 HD2 ARG A 15 -5.235 -16.741 -9.476 1.00 4.44 H new ATOM 0 HD3 ARG A 15 -3.883 -17.686 -10.067 1.00 4.44 H new ATOM 0 HE ARG A 15 -6.066 -19.389 -10.352 1.00 32.33 H new ATOM 0 HH11 ARG A 15 -5.220 -16.132 -11.414 1.00 64.34 H new ATOM 0 HH12 ARG A 15 -6.176 -16.241 -12.896 1.00 64.34 H new ATOM 0 HH21 ARG A 15 -7.292 -19.524 -12.257 1.00 52.21 H new ATOM 0 HH22 ARG A 15 -7.345 -18.154 -13.371 1.00 52.21 H new ATOM 233 N PHE A 16 -1.892 -22.068 -8.586 1.00 53.54 N ATOM 234 CA PHE A 16 -1.335 -22.998 -9.562 1.00 14.24 C ATOM 235 C PHE A 16 -2.287 -24.166 -9.804 1.00 22.03 C ATOM 236 O PHE A 16 -2.054 -24.997 -10.681 1.00 1.12 O ATOM 237 CB PHE A 16 0.021 -23.521 -9.083 1.00 14.41 C ATOM 238 CG PHE A 16 1.071 -22.452 -8.974 1.00 75.02 C ATOM 239 CD1 PHE A 16 0.976 -21.290 -9.723 1.00 73.33 C ATOM 240 CD2 PHE A 16 2.153 -22.610 -8.123 1.00 54.42 C ATOM 241 CE1 PHE A 16 1.940 -20.305 -9.625 1.00 40.24 C ATOM 242 CE2 PHE A 16 3.120 -21.628 -8.021 1.00 14.52 C ATOM 243 CZ PHE A 16 3.014 -20.474 -8.774 1.00 31.33 C ATOM 0 H PHE A 16 -1.262 -21.834 -7.819 1.00 53.54 H new ATOM 0 HA PHE A 16 -1.199 -22.462 -10.501 1.00 14.24 H new ATOM 0 HB2 PHE A 16 -0.105 -23.996 -8.110 1.00 14.41 H new ATOM 0 HB3 PHE A 16 0.368 -24.291 -9.771 1.00 14.41 H new ATOM 0 HD1 PHE A 16 0.139 -21.153 -10.391 1.00 73.33 H new ATOM 0 HD2 PHE A 16 2.242 -23.510 -7.533 1.00 54.42 H new ATOM 0 HE1 PHE A 16 1.853 -19.404 -10.214 1.00 40.24 H new ATOM 0 HE2 PHE A 16 3.958 -21.762 -7.353 1.00 14.52 H new ATOM 0 HZ PHE A 16 3.770 -19.706 -8.697 1.00 31.33 H new