USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=3 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 X(o=0,f=-0.19) USER MOD Single : A 10 MET CE :methyl 172:sc= 0 (180deg=-0.111) USER MOD Single : A 11 GLN : amide:sc= 0.64 K(o=0.64,f=-0.021) USER MOD Single : A 12 MET CE :methyl -131:sc= -0.265 (180deg=-2.56!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N ALA A 3 3.116 -4.085 0.039 1.00 45.33 N ATOM 19 CA ALA A 3 2.313 -4.707 1.084 1.00 51.33 C ATOM 20 C ALA A 3 1.408 -5.791 0.508 1.00 1.13 C ATOM 21 O ALA A 3 1.065 -6.755 1.193 1.00 33.43 O ATOM 22 CB ALA A 3 1.485 -3.656 1.809 1.00 42.22 C ATOM 0 HA ALA A 3 2.990 -5.176 1.798 1.00 51.33 H new ATOM 0 HB1 ALA A 3 0.890 -4.135 2.587 1.00 42.22 H new ATOM 0 HB2 ALA A 3 2.148 -2.919 2.261 1.00 42.22 H new ATOM 0 HB3 ALA A 3 0.823 -3.161 1.099 1.00 42.22 H new ATOM 28 N LEU A 4 1.024 -5.627 -0.753 1.00 3.22 N ATOM 29 CA LEU A 4 0.158 -6.592 -1.421 1.00 20.03 C ATOM 30 C LEU A 4 0.980 -7.687 -2.094 1.00 14.23 C ATOM 31 O LEU A 4 0.452 -8.739 -2.453 1.00 50.24 O ATOM 32 CB LEU A 4 -0.720 -5.888 -2.457 1.00 1.34 C ATOM 33 CG LEU A 4 -1.818 -4.981 -1.900 1.00 51.34 C ATOM 34 CD1 LEU A 4 -1.788 -3.624 -2.586 1.00 41.33 C ATOM 35 CD2 LEU A 4 -3.183 -5.633 -2.065 1.00 21.31 C ATOM 0 H LEU A 4 1.299 -4.835 -1.334 1.00 3.22 H new ATOM 0 HA LEU A 4 -0.480 -7.053 -0.667 1.00 20.03 H new ATOM 0 HB2 LEU A 4 -0.077 -5.291 -3.104 1.00 1.34 H new ATOM 0 HB3 LEU A 4 -1.187 -6.647 -3.084 1.00 1.34 H new ATOM 0 HG LEU A 4 -1.635 -4.832 -0.836 1.00 51.34 H new ATOM 0 HD11 LEU A 4 -2.576 -2.992 -2.177 1.00 41.33 H new ATOM 0 HD12 LEU A 4 -0.820 -3.152 -2.417 1.00 41.33 H new ATOM 0 HD13 LEU A 4 -1.946 -3.754 -3.657 1.00 41.33 H new ATOM 0 HD21 LEU A 4 -3.952 -4.973 -1.663 1.00 21.31 H new ATOM 0 HD22 LEU A 4 -3.375 -5.812 -3.123 1.00 21.31 H new ATOM 0 HD23 LEU A 4 -3.201 -6.581 -1.527 1.00 21.31 H new ATOM 47 N GLN A 5 2.274 -7.432 -2.258 1.00 53.11 N ATOM 48 CA GLN A 5 3.168 -8.397 -2.886 1.00 60.04 C ATOM 49 C GLN A 5 3.496 -9.539 -1.930 1.00 12.43 C ATOM 50 O GLN A 5 3.972 -10.594 -2.348 1.00 31.30 O ATOM 51 CB GLN A 5 4.457 -7.710 -3.340 1.00 2.44 C ATOM 52 CG GLN A 5 4.453 -7.316 -4.808 1.00 12.41 C ATOM 53 CD GLN A 5 5.811 -6.846 -5.290 1.00 41.01 C ATOM 54 OE1 GLN A 5 6.554 -6.196 -4.553 1.00 73.25 O ATOM 55 NE2 GLN A 5 6.144 -7.173 -6.533 1.00 71.23 N ATOM 0 H GLN A 5 2.726 -6.566 -1.965 1.00 53.11 H new ATOM 0 HA GLN A 5 2.659 -8.811 -3.756 1.00 60.04 H new ATOM 0 HB2 GLN A 5 4.616 -6.818 -2.734 1.00 2.44 H new ATOM 0 HB3 GLN A 5 5.299 -8.377 -3.154 1.00 2.44 H new ATOM 0 HG2 GLN A 5 4.134 -8.168 -5.408 1.00 12.41 H new ATOM 0 HG3 GLN A 5 3.722 -6.523 -4.965 1.00 12.41 H new ATOM 0 HE21 GLN A 5 5.498 -7.713 -7.109 1.00 71.23 H new ATOM 0 HE22 GLN A 5 7.046 -6.885 -6.912 1.00 71.23 H new ATOM 64 N ILE A 6 3.238 -9.319 -0.645 1.00 24.33 N ATOM 65 CA ILE A 6 3.506 -10.330 0.371 1.00 74.33 C ATOM 66 C ILE A 6 2.430 -11.411 0.367 1.00 13.00 C ATOM 67 O ILE A 6 2.708 -12.598 0.194 1.00 15.14 O ATOM 68 CB ILE A 6 3.587 -9.708 1.777 1.00 3.21 C ATOM 69 CG1 ILE A 6 5.016 -9.246 2.072 1.00 31.10 C ATOM 70 CG2 ILE A 6 3.120 -10.706 2.826 1.00 42.00 C ATOM 71 CD1 ILE A 6 5.083 -7.984 2.903 1.00 45.11 C ATOM 0 H ILE A 6 2.844 -8.451 -0.283 1.00 24.33 H new ATOM 0 HA ILE A 6 4.469 -10.777 0.125 1.00 74.33 H new ATOM 0 HB ILE A 6 2.929 -8.839 1.812 1.00 3.21 H new ATOM 0 HG12 ILE A 6 5.547 -10.043 2.593 1.00 31.10 H new ATOM 0 HG13 ILE A 6 5.537 -9.079 1.129 1.00 31.10 H new ATOM 0 HG21 ILE A 6 3.183 -10.251 3.815 1.00 42.00 H new ATOM 0 HG22 ILE A 6 2.088 -10.991 2.623 1.00 42.00 H new ATOM 0 HG23 ILE A 6 3.754 -11.592 2.793 1.00 42.00 H new ATOM 0 HD11 ILE A 6 6.126 -7.715 3.073 1.00 45.11 H new ATOM 0 HD12 ILE A 6 4.581 -7.173 2.375 1.00 45.11 H new ATOM 0 HD13 ILE A 6 4.591 -8.153 3.861 1.00 45.11 H new ATOM 83 N PRO A 7 1.170 -10.992 0.560 1.00 21.53 N ATOM 84 CA PRO A 7 0.026 -11.909 0.581 1.00 10.33 C ATOM 85 C PRO A 7 -0.275 -12.492 -0.795 1.00 50.22 C ATOM 86 O PRO A 7 -0.447 -13.702 -0.944 1.00 14.23 O ATOM 87 CB PRO A 7 -1.130 -11.022 1.051 1.00 50.12 C ATOM 88 CG PRO A 7 -0.733 -9.641 0.657 1.00 63.34 C ATOM 89 CD PRO A 7 0.766 -9.593 0.773 1.00 53.43 C ATOM 0 HA PRO A 7 0.207 -12.772 1.221 1.00 10.33 H new ATOM 0 HB2 PRO A 7 -2.069 -11.313 0.580 1.00 50.12 H new ATOM 0 HB3 PRO A 7 -1.276 -11.100 2.128 1.00 50.12 H new ATOM 0 HG2 PRO A 7 -1.053 -9.418 -0.361 1.00 63.34 H new ATOM 0 HG3 PRO A 7 -1.199 -8.900 1.307 1.00 63.34 H new ATOM 0 HD2 PRO A 7 1.206 -8.930 0.028 1.00 53.43 H new ATOM 0 HD3 PRO A 7 1.082 -9.228 1.750 1.00 53.43 H new ATOM 97 N PHE A 8 -0.337 -11.624 -1.800 1.00 5.03 N ATOM 98 CA PHE A 8 -0.617 -12.053 -3.165 1.00 33.32 C ATOM 99 C PHE A 8 0.400 -13.091 -3.629 1.00 23.54 C ATOM 100 O PHE A 8 0.071 -14.005 -4.385 1.00 14.42 O ATOM 101 CB PHE A 8 -0.605 -10.852 -4.112 1.00 74.15 C ATOM 102 CG PHE A 8 -0.870 -11.216 -5.545 1.00 63.44 C ATOM 103 CD1 PHE A 8 -1.875 -12.112 -5.872 1.00 55.22 C ATOM 104 CD2 PHE A 8 -0.113 -10.663 -6.566 1.00 20.23 C ATOM 105 CE1 PHE A 8 -2.120 -12.449 -7.190 1.00 32.21 C ATOM 106 CE2 PHE A 8 -0.353 -10.997 -7.885 1.00 53.44 C ATOM 107 CZ PHE A 8 -1.359 -11.890 -8.198 1.00 30.12 C ATOM 0 H PHE A 8 -0.197 -10.619 -1.694 1.00 5.03 H new ATOM 0 HA PHE A 8 -1.607 -12.509 -3.180 1.00 33.32 H new ATOM 0 HB2 PHE A 8 -1.355 -10.133 -3.783 1.00 74.15 H new ATOM 0 HB3 PHE A 8 0.363 -10.356 -4.045 1.00 74.15 H new ATOM 0 HD1 PHE A 8 -2.474 -12.552 -5.088 1.00 55.22 H new ATOM 0 HD2 PHE A 8 0.674 -9.963 -6.328 1.00 20.23 H new ATOM 0 HE1 PHE A 8 -2.906 -13.149 -7.431 1.00 32.21 H new ATOM 0 HE2 PHE A 8 0.246 -10.560 -8.671 1.00 53.44 H new ATOM 0 HZ PHE A 8 -1.550 -12.151 -9.229 1.00 30.12 H new ATOM 117 N ALA A 9 1.639 -12.943 -3.170 1.00 33.42 N ATOM 118 CA ALA A 9 2.705 -13.868 -3.536 1.00 14.13 C ATOM 119 C ALA A 9 2.290 -15.313 -3.280 1.00 11.24 C ATOM 120 O ALA A 9 2.314 -16.145 -4.186 1.00 24.23 O ATOM 121 CB ALA A 9 3.976 -13.538 -2.768 1.00 42.22 C ATOM 0 H ALA A 9 1.929 -12.192 -2.544 1.00 33.42 H new ATOM 0 HA ALA A 9 2.899 -13.757 -4.603 1.00 14.13 H new ATOM 0 HB1 ALA A 9 4.764 -14.236 -3.051 1.00 42.22 H new ATOM 0 HB2 ALA A 9 4.290 -12.521 -3.004 1.00 42.22 H new ATOM 0 HB3 ALA A 9 3.786 -13.620 -1.698 1.00 42.22 H new ATOM 127 N MET A 10 1.910 -15.604 -2.040 1.00 2.34 N ATOM 128 CA MET A 10 1.490 -16.949 -1.665 1.00 53.03 C ATOM 129 C MET A 10 0.176 -17.318 -2.348 1.00 45.21 C ATOM 130 O MET A 10 -0.020 -18.462 -2.757 1.00 11.21 O ATOM 131 CB MET A 10 1.336 -17.054 -0.147 1.00 33.31 C ATOM 132 CG MET A 10 1.743 -18.408 0.413 1.00 42.51 C ATOM 133 SD MET A 10 1.833 -18.416 2.214 1.00 50.23 S ATOM 134 CE MET A 10 0.103 -18.228 2.640 1.00 44.22 C ATOM 0 H MET A 10 1.884 -14.926 -1.278 1.00 2.34 H new ATOM 0 HA MET A 10 2.259 -17.648 -1.994 1.00 53.03 H new ATOM 0 HB2 MET A 10 1.939 -16.278 0.326 1.00 33.31 H new ATOM 0 HB3 MET A 10 0.297 -16.857 0.119 1.00 33.31 H new ATOM 0 HG2 MET A 10 1.028 -19.162 0.085 1.00 42.51 H new ATOM 0 HG3 MET A 10 2.713 -18.690 0.003 1.00 42.51 H new ATOM 0 HE1 MET A 10 -0.023 -18.357 3.715 1.00 44.22 H new ATOM 0 HE2 MET A 10 -0.237 -17.233 2.352 1.00 44.22 H new ATOM 0 HE3 MET A 10 -0.485 -18.979 2.113 1.00 44.22 H new ATOM 144 N GLN A 11 -0.718 -16.342 -2.467 1.00 40.02 N ATOM 145 CA GLN A 11 -2.013 -16.566 -3.100 1.00 5.03 C ATOM 146 C GLN A 11 -1.840 -17.089 -4.522 1.00 13.20 C ATOM 147 O GLN A 11 -2.713 -17.776 -5.051 1.00 35.02 O ATOM 148 CB GLN A 11 -2.827 -15.271 -3.115 1.00 33.53 C ATOM 149 CG GLN A 11 -4.292 -15.478 -3.466 1.00 22.44 C ATOM 150 CD GLN A 11 -4.630 -15.000 -4.864 1.00 31.31 C ATOM 151 OE1 GLN A 11 -4.932 -13.825 -5.075 1.00 24.23 O ATOM 152 NE2 GLN A 11 -4.582 -15.911 -5.829 1.00 45.12 N ATOM 0 H GLN A 11 -0.570 -15.389 -2.134 1.00 40.02 H new ATOM 0 HA GLN A 11 -2.549 -17.317 -2.519 1.00 5.03 H new ATOM 0 HB2 GLN A 11 -2.760 -14.798 -2.135 1.00 33.53 H new ATOM 0 HB3 GLN A 11 -2.384 -14.581 -3.833 1.00 33.53 H new ATOM 0 HG2 GLN A 11 -4.536 -16.537 -3.379 1.00 22.44 H new ATOM 0 HG3 GLN A 11 -4.913 -14.947 -2.745 1.00 22.44 H new ATOM 0 HE21 GLN A 11 -4.327 -16.874 -5.609 1.00 45.12 H new ATOM 0 HE22 GLN A 11 -4.800 -15.648 -6.790 1.00 45.12 H new ATOM 161 N MET A 12 -0.709 -16.758 -5.136 1.00 21.02 N ATOM 162 CA MET A 12 -0.422 -17.195 -6.497 1.00 73.41 C ATOM 163 C MET A 12 0.331 -18.522 -6.495 1.00 1.32 C ATOM 164 O MET A 12 0.205 -19.320 -7.423 1.00 53.52 O ATOM 165 CB MET A 12 0.394 -16.133 -7.236 1.00 20.12 C ATOM 166 CG MET A 12 -0.301 -15.583 -8.471 1.00 4.33 C ATOM 167 SD MET A 12 0.779 -14.538 -9.467 1.00 41.52 S ATOM 168 CE MET A 12 0.621 -15.319 -11.071 1.00 21.30 C ATOM 0 H MET A 12 0.024 -16.189 -4.713 1.00 21.02 H new ATOM 0 HA MET A 12 -1.371 -17.337 -7.014 1.00 73.41 H new ATOM 0 HB2 MET A 12 0.608 -15.311 -6.553 1.00 20.12 H new ATOM 0 HB3 MET A 12 1.352 -16.562 -7.529 1.00 20.12 H new ATOM 0 HG2 MET A 12 -0.661 -16.412 -9.080 1.00 4.33 H new ATOM 0 HG3 MET A 12 -1.176 -15.009 -8.166 1.00 4.33 H new ATOM 0 HE1 MET A 12 1.612 -15.485 -11.494 1.00 21.30 H new ATOM 0 HE2 MET A 12 0.108 -16.275 -10.961 1.00 21.30 H new ATOM 0 HE3 MET A 12 0.047 -14.673 -11.735 1.00 21.30 H new ATOM 178 N ALA A 13 1.115 -18.750 -5.446 1.00 73.20 N ATOM 179 CA ALA A 13 1.887 -19.980 -5.323 1.00 33.41 C ATOM 180 C ALA A 13 0.991 -21.207 -5.461 1.00 10.22 C ATOM 181 O ALA A 13 1.372 -22.199 -6.082 1.00 72.05 O ATOM 182 CB ALA A 13 2.624 -20.010 -3.992 1.00 51.12 C ATOM 0 H ALA A 13 1.232 -18.099 -4.670 1.00 73.20 H new ATOM 0 HA ALA A 13 2.618 -20.003 -6.131 1.00 33.41 H new ATOM 0 HB1 ALA A 13 3.196 -20.934 -3.914 1.00 51.12 H new ATOM 0 HB2 ALA A 13 3.301 -19.158 -3.932 1.00 51.12 H new ATOM 0 HB3 ALA A 13 1.903 -19.959 -3.176 1.00 51.12 H new ATOM 188 N TYR A 14 -0.200 -21.132 -4.877 1.00 61.31 N ATOM 189 CA TYR A 14 -1.149 -22.238 -4.932 1.00 63.05 C ATOM 190 C TYR A 14 -2.095 -22.085 -6.119 1.00 53.21 C ATOM 191 O TYR A 14 -2.587 -23.072 -6.667 1.00 2.32 O ATOM 192 CB TYR A 14 -1.951 -22.315 -3.632 1.00 50.34 C ATOM 193 CG TYR A 14 -3.285 -21.607 -3.702 1.00 34.13 C ATOM 194 CD1 TYR A 14 -3.358 -20.220 -3.721 1.00 43.53 C ATOM 195 CD2 TYR A 14 -4.474 -22.325 -3.747 1.00 23.54 C ATOM 196 CE1 TYR A 14 -4.575 -19.568 -3.784 1.00 25.41 C ATOM 197 CE2 TYR A 14 -5.695 -21.683 -3.811 1.00 1.12 C ATOM 198 CZ TYR A 14 -5.740 -20.304 -3.829 1.00 32.50 C ATOM 199 OH TYR A 14 -6.955 -19.661 -3.891 1.00 43.34 O ATOM 0 H TYR A 14 -0.531 -20.317 -4.360 1.00 61.31 H new ATOM 0 HA TYR A 14 -0.585 -23.162 -5.057 1.00 63.05 H new ATOM 0 HB2 TYR A 14 -2.117 -23.362 -3.379 1.00 50.34 H new ATOM 0 HB3 TYR A 14 -1.361 -21.882 -2.824 1.00 50.34 H new ATOM 0 HD1 TYR A 14 -2.447 -19.641 -3.686 1.00 43.53 H new ATOM 0 HD2 TYR A 14 -4.443 -23.404 -3.732 1.00 23.54 H new ATOM 0 HE1 TYR A 14 -4.613 -18.489 -3.798 1.00 25.41 H new ATOM 0 HE2 TYR A 14 -6.609 -22.257 -3.847 1.00 1.12 H new ATOM 0 HH TYR A 14 -7.675 -20.325 -3.918 1.00 43.34 H new ATOM 209 N ARG A 15 -2.345 -20.840 -6.511 1.00 55.20 N ATOM 210 CA ARG A 15 -3.233 -20.556 -7.632 1.00 51.51 C ATOM 211 C ARG A 15 -2.759 -21.268 -8.895 1.00 42.14 C ATOM 212 O ARG A 15 -3.538 -21.498 -9.820 1.00 61.44 O ATOM 213 CB ARG A 15 -3.308 -19.048 -7.881 1.00 60.04 C ATOM 214 CG ARG A 15 -4.235 -18.665 -9.023 1.00 15.20 C ATOM 215 CD ARG A 15 -4.129 -17.184 -9.354 1.00 72.40 C ATOM 216 NE ARG A 15 -3.332 -16.948 -10.555 1.00 0.14 N ATOM 217 CZ ARG A 15 -3.179 -15.751 -11.111 1.00 25.50 C ATOM 218 NH1 ARG A 15 -3.764 -14.689 -10.577 1.00 55.55 N ATOM 219 NH2 ARG A 15 -2.437 -15.617 -12.203 1.00 52.52 N ATOM 0 H ARG A 15 -1.945 -20.012 -6.069 1.00 55.20 H new ATOM 0 HA ARG A 15 -4.227 -20.926 -7.379 1.00 51.51 H new ATOM 0 HB2 ARG A 15 -3.645 -18.554 -6.970 1.00 60.04 H new ATOM 0 HB3 ARG A 15 -2.307 -18.673 -8.095 1.00 60.04 H new ATOM 0 HG2 ARG A 15 -3.989 -19.255 -9.906 1.00 15.20 H new ATOM 0 HG3 ARG A 15 -5.264 -18.906 -8.755 1.00 15.20 H new ATOM 0 HD2 ARG A 15 -5.128 -16.772 -9.495 1.00 72.40 H new ATOM 0 HD3 ARG A 15 -3.682 -16.655 -8.512 1.00 72.40 H new ATOM 0 HE ARG A 15 -2.868 -17.745 -10.990 1.00 0.14 H new ATOM 0 HH11 ARG A 15 -4.334 -14.789 -9.737 1.00 55.55 H new ATOM 0 HH12 ARG A 15 -3.645 -13.771 -11.006 1.00 55.55 H new ATOM 0 HH21 ARG A 15 -1.984 -16.433 -12.615 1.00 52.52 H new ATOM 0 HH22 ARG A 15 -2.319 -14.698 -12.630 1.00 52.52 H new ATOM 233 N PHE A 16 -1.476 -21.614 -8.927 1.00 50.42 N ATOM 234 CA PHE A 16 -0.897 -22.298 -10.077 1.00 71.32 C ATOM 235 C PHE A 16 -1.728 -23.520 -10.458 1.00 33.01 C ATOM 236 O PHE A 16 -1.233 -24.443 -11.104 1.00 0.41 O ATOM 237 CB PHE A 16 0.542 -22.721 -9.775 1.00 1.33 C ATOM 238 CG PHE A 16 1.458 -21.566 -9.485 1.00 54.45 C ATOM 239 CD1 PHE A 16 1.163 -20.296 -9.957 1.00 24.42 C ATOM 240 CD2 PHE A 16 2.613 -21.749 -8.743 1.00 33.33 C ATOM 241 CE1 PHE A 16 2.004 -19.231 -9.692 1.00 74.21 C ATOM 242 CE2 PHE A 16 3.456 -20.688 -8.474 1.00 44.05 C ATOM 243 CZ PHE A 16 3.152 -19.428 -8.951 1.00 1.32 C ATOM 0 H PHE A 16 -0.818 -21.432 -8.169 1.00 50.42 H new ATOM 0 HA PHE A 16 -0.896 -21.604 -10.918 1.00 71.32 H new ATOM 0 HB2 PHE A 16 0.542 -23.398 -8.920 1.00 1.33 H new ATOM 0 HB3 PHE A 16 0.934 -23.281 -10.624 1.00 1.33 H new ATOM 0 HD1 PHE A 16 0.267 -20.137 -10.538 1.00 24.42 H new ATOM 0 HD2 PHE A 16 2.858 -22.733 -8.370 1.00 33.33 H new ATOM 0 HE1 PHE A 16 1.763 -18.246 -10.064 1.00 74.21 H new ATOM 0 HE2 PHE A 16 4.352 -20.844 -7.891 1.00 44.05 H new ATOM 0 HZ PHE A 16 3.811 -18.598 -8.745 1.00 1.32 H new