USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 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= -0.062 K(o=-0.062,f=-0.8) USER MOD Single : A 10 MET CE :methyl -132:sc= -0.55 (180deg=-1.63) USER MOD Single : A 11 GLN : amide:sc= -0.471 X(o=-0.47,f=-0.87) 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 2.439 -3.848 0.839 1.00 62.20 N ATOM 19 CA ALA A 3 1.684 -4.752 1.698 1.00 3.34 C ATOM 20 C ALA A 3 0.987 -5.833 0.880 1.00 24.51 C ATOM 21 O ALA A 3 0.700 -6.920 1.385 1.00 54.50 O ATOM 22 CB ALA A 3 0.668 -3.972 2.520 1.00 24.44 C ATOM 0 HA ALA A 3 2.385 -5.241 2.375 1.00 3.34 H new ATOM 0 HB1 ALA A 3 0.111 -4.659 3.157 1.00 24.44 H new ATOM 0 HB2 ALA A 3 1.186 -3.241 3.141 1.00 24.44 H new ATOM 0 HB3 ALA A 3 -0.022 -3.457 1.852 1.00 24.44 H new ATOM 28 N LEU A 4 0.718 -5.530 -0.385 1.00 30.32 N ATOM 29 CA LEU A 4 0.054 -6.477 -1.274 1.00 34.33 C ATOM 30 C LEU A 4 1.072 -7.362 -1.986 1.00 32.12 C ATOM 31 O LEU A 4 0.720 -8.398 -2.549 1.00 24.41 O ATOM 32 CB LEU A 4 -0.798 -5.731 -2.302 1.00 42.41 C ATOM 33 CG LEU A 4 -2.011 -6.487 -2.845 1.00 44.25 C ATOM 34 CD1 LEU A 4 -3.240 -6.203 -1.997 1.00 34.50 C ATOM 35 CD2 LEU A 4 -2.265 -6.113 -4.298 1.00 51.24 C ATOM 0 H LEU A 4 0.949 -4.636 -0.818 1.00 30.32 H new ATOM 0 HA LEU A 4 -0.592 -7.113 -0.669 1.00 34.33 H new ATOM 0 HB2 LEU A 4 -1.147 -4.802 -1.850 1.00 42.41 H new ATOM 0 HB3 LEU A 4 -0.160 -5.457 -3.142 1.00 42.41 H new ATOM 0 HG LEU A 4 -1.801 -7.556 -2.797 1.00 44.25 H new ATOM 0 HD11 LEU A 4 -4.093 -6.750 -2.399 1.00 34.50 H new ATOM 0 HD12 LEU A 4 -3.056 -6.521 -0.971 1.00 34.50 H new ATOM 0 HD13 LEU A 4 -3.454 -5.134 -2.013 1.00 34.50 H new ATOM 0 HD21 LEU A 4 -3.132 -6.660 -4.668 1.00 51.24 H new ATOM 0 HD22 LEU A 4 -2.454 -5.042 -4.370 1.00 51.24 H new ATOM 0 HD23 LEU A 4 -1.391 -6.369 -4.898 1.00 51.24 H new ATOM 47 N GLN A 5 2.334 -6.947 -1.954 1.00 52.41 N ATOM 48 CA GLN A 5 3.403 -7.703 -2.595 1.00 51.25 C ATOM 49 C GLN A 5 3.726 -8.966 -1.804 1.00 63.15 C ATOM 50 O GLN A 5 4.356 -9.890 -2.322 1.00 14.44 O ATOM 51 CB GLN A 5 4.657 -6.838 -2.733 1.00 11.33 C ATOM 52 CG GLN A 5 5.045 -6.553 -4.175 1.00 13.23 C ATOM 53 CD GLN A 5 3.996 -5.744 -4.912 1.00 41.50 C ATOM 54 OE1 GLN A 5 3.008 -6.288 -5.405 1.00 32.45 O ATOM 55 NE2 GLN A 5 4.206 -4.435 -4.992 1.00 1.21 N ATOM 0 H GLN A 5 2.641 -6.092 -1.491 1.00 52.41 H new ATOM 0 HA GLN A 5 3.062 -7.996 -3.588 1.00 51.25 H new ATOM 0 HB2 GLN A 5 4.495 -5.892 -2.216 1.00 11.33 H new ATOM 0 HB3 GLN A 5 5.488 -7.336 -2.234 1.00 11.33 H new ATOM 0 HG2 GLN A 5 5.992 -6.014 -4.193 1.00 13.23 H new ATOM 0 HG3 GLN A 5 5.205 -7.496 -4.698 1.00 13.23 H new ATOM 0 HE21 GLN A 5 5.039 -4.025 -4.569 1.00 1.21 H new ATOM 0 HE22 GLN A 5 3.534 -3.839 -5.477 1.00 1.21 H new ATOM 64 N ILE A 6 3.292 -8.999 -0.549 1.00 65.30 N ATOM 65 CA ILE A 6 3.536 -10.150 0.312 1.00 15.35 C ATOM 66 C ILE A 6 2.555 -11.278 0.012 1.00 21.31 C ATOM 67 O ILE A 6 2.942 -12.396 -0.329 1.00 64.12 O ATOM 68 CB ILE A 6 3.425 -9.771 1.801 1.00 30.43 C ATOM 69 CG1 ILE A 6 4.775 -9.277 2.326 1.00 54.01 C ATOM 70 CG2 ILE A 6 2.938 -10.961 2.615 1.00 13.22 C ATOM 71 CD1 ILE A 6 5.841 -10.349 2.355 1.00 21.32 C ATOM 0 H ILE A 6 2.770 -8.243 -0.106 1.00 65.30 H new ATOM 0 HA ILE A 6 4.551 -10.490 0.106 1.00 15.35 H new ATOM 0 HB ILE A 6 2.699 -8.964 1.902 1.00 30.43 H new ATOM 0 HG12 ILE A 6 5.118 -8.452 1.702 1.00 54.01 H new ATOM 0 HG13 ILE A 6 4.641 -8.882 3.333 1.00 54.01 H new ATOM 0 HG21 ILE A 6 2.865 -10.678 3.665 1.00 13.22 H new ATOM 0 HG22 ILE A 6 1.958 -11.272 2.254 1.00 13.22 H new ATOM 0 HG23 ILE A 6 3.642 -11.786 2.510 1.00 13.22 H new ATOM 0 HD11 ILE A 6 6.770 -9.928 2.738 1.00 21.32 H new ATOM 0 HD12 ILE A 6 5.519 -11.165 3.002 1.00 21.32 H new ATOM 0 HD13 ILE A 6 6.003 -10.728 1.346 1.00 21.32 H new ATOM 83 N PRO A 7 1.253 -10.981 0.140 1.00 44.12 N ATOM 84 CA PRO A 7 0.190 -11.957 -0.116 1.00 12.22 C ATOM 85 C PRO A 7 0.066 -12.305 -1.595 1.00 53.01 C ATOM 86 O PRO A 7 -0.546 -13.310 -1.957 1.00 71.14 O ATOM 87 CB PRO A 7 -1.072 -11.242 0.373 1.00 54.21 C ATOM 88 CG PRO A 7 -0.753 -9.791 0.263 1.00 44.12 C ATOM 89 CD PRO A 7 0.720 -9.669 0.543 1.00 72.02 C ATOM 0 HA PRO A 7 0.380 -12.907 0.384 1.00 12.22 H new ATOM 0 HB2 PRO A 7 -1.937 -11.504 -0.236 1.00 54.21 H new ATOM 0 HB3 PRO A 7 -1.310 -11.518 1.400 1.00 54.21 H new ATOM 0 HG2 PRO A 7 -0.994 -9.413 -0.730 1.00 44.12 H new ATOM 0 HG3 PRO A 7 -1.336 -9.208 0.976 1.00 44.12 H new ATOM 0 HD2 PRO A 7 1.172 -8.859 -0.029 1.00 72.02 H new ATOM 0 HD3 PRO A 7 0.913 -9.463 1.596 1.00 72.02 H new ATOM 97 N PHE A 8 0.650 -11.468 -2.446 1.00 63.42 N ATOM 98 CA PHE A 8 0.605 -11.688 -3.887 1.00 55.02 C ATOM 99 C PHE A 8 1.434 -12.908 -4.278 1.00 51.30 C ATOM 100 O PHE A 8 1.102 -13.619 -5.226 1.00 22.34 O ATOM 101 CB PHE A 8 1.115 -10.451 -4.629 1.00 72.13 C ATOM 102 CG PHE A 8 1.276 -10.663 -6.108 1.00 22.15 C ATOM 103 CD1 PHE A 8 0.272 -11.266 -6.848 1.00 22.21 C ATOM 104 CD2 PHE A 8 2.432 -10.259 -6.757 1.00 14.13 C ATOM 105 CE1 PHE A 8 0.419 -11.463 -8.208 1.00 73.10 C ATOM 106 CE2 PHE A 8 2.584 -10.453 -8.117 1.00 15.22 C ATOM 107 CZ PHE A 8 1.575 -11.055 -8.843 1.00 42.25 C ATOM 0 H PHE A 8 1.160 -10.631 -2.163 1.00 63.42 H new ATOM 0 HA PHE A 8 -0.432 -11.871 -4.169 1.00 55.02 H new ATOM 0 HB2 PHE A 8 0.423 -9.626 -4.462 1.00 72.13 H new ATOM 0 HB3 PHE A 8 2.074 -10.153 -4.206 1.00 72.13 H new ATOM 0 HD1 PHE A 8 -0.635 -11.586 -6.357 1.00 22.21 H new ATOM 0 HD2 PHE A 8 3.223 -9.787 -6.193 1.00 14.13 H new ATOM 0 HE1 PHE A 8 -0.370 -11.936 -8.774 1.00 73.10 H new ATOM 0 HE2 PHE A 8 3.490 -10.134 -8.611 1.00 15.22 H new ATOM 0 HZ PHE A 8 1.690 -11.206 -9.906 1.00 42.25 H new ATOM 117 N ALA A 9 2.515 -13.142 -3.541 1.00 13.31 N ATOM 118 CA ALA A 9 3.391 -14.275 -3.809 1.00 22.23 C ATOM 119 C ALA A 9 2.759 -15.581 -3.339 1.00 73.05 C ATOM 120 O ALA A 9 3.020 -16.645 -3.900 1.00 42.34 O ATOM 121 CB ALA A 9 4.741 -14.069 -3.137 1.00 52.11 C ATOM 0 H ALA A 9 2.805 -12.562 -2.754 1.00 13.31 H new ATOM 0 HA ALA A 9 3.540 -14.340 -4.887 1.00 22.23 H new ATOM 0 HB1 ALA A 9 5.385 -14.923 -3.346 1.00 52.11 H new ATOM 0 HB2 ALA A 9 5.205 -13.161 -3.523 1.00 52.11 H new ATOM 0 HB3 ALA A 9 4.601 -13.975 -2.060 1.00 52.11 H new ATOM 127 N MET A 10 1.926 -15.493 -2.307 1.00 44.42 N ATOM 128 CA MET A 10 1.256 -16.668 -1.763 1.00 64.23 C ATOM 129 C MET A 10 -0.050 -16.940 -2.503 1.00 24.51 C ATOM 130 O MET A 10 -0.453 -18.092 -2.663 1.00 52.13 O ATOM 131 CB MET A 10 0.981 -16.480 -0.270 1.00 51.53 C ATOM 132 CG MET A 10 1.848 -17.352 0.623 1.00 70.13 C ATOM 133 SD MET A 10 3.266 -16.465 1.295 1.00 3.30 S ATOM 134 CE MET A 10 4.325 -16.376 -0.147 1.00 71.10 C ATOM 0 H MET A 10 1.699 -14.620 -1.831 1.00 44.42 H new ATOM 0 HA MET A 10 1.915 -17.526 -1.898 1.00 64.23 H new ATOM 0 HB2 MET A 10 1.141 -15.434 -0.008 1.00 51.53 H new ATOM 0 HB3 MET A 10 -0.068 -16.701 -0.072 1.00 51.53 H new ATOM 0 HG2 MET A 10 1.244 -17.738 1.444 1.00 70.13 H new ATOM 0 HG3 MET A 10 2.199 -18.212 0.053 1.00 70.13 H new ATOM 0 HE1 MET A 10 5.335 -16.684 0.124 1.00 71.10 H new ATOM 0 HE2 MET A 10 3.940 -17.038 -0.923 1.00 71.10 H new ATOM 0 HE3 MET A 10 4.346 -15.352 -0.521 1.00 71.10 H new ATOM 144 N GLN A 11 -0.705 -15.874 -2.950 1.00 63.02 N ATOM 145 CA GLN A 11 -1.966 -16.000 -3.672 1.00 5.34 C ATOM 146 C GLN A 11 -1.772 -16.767 -4.976 1.00 15.34 C ATOM 147 O GLN A 11 -2.703 -17.392 -5.483 1.00 32.15 O ATOM 148 CB GLN A 11 -2.552 -14.617 -3.962 1.00 4.25 C ATOM 149 CG GLN A 11 -3.798 -14.654 -4.831 1.00 61.31 C ATOM 150 CD GLN A 11 -3.493 -14.428 -6.299 1.00 4.54 C ATOM 151 OE1 GLN A 11 -2.718 -13.538 -6.653 1.00 74.13 O ATOM 152 NE2 GLN A 11 -4.101 -15.233 -7.161 1.00 62.15 N ATOM 0 H GLN A 11 -0.384 -14.914 -2.825 1.00 63.02 H new ATOM 0 HA GLN A 11 -2.661 -16.557 -3.044 1.00 5.34 H new ATOM 0 HB2 GLN A 11 -2.792 -14.128 -3.018 1.00 4.25 H new ATOM 0 HB3 GLN A 11 -1.794 -14.006 -4.453 1.00 4.25 H new ATOM 0 HG2 GLN A 11 -4.292 -15.618 -4.711 1.00 61.31 H new ATOM 0 HG3 GLN A 11 -4.498 -13.892 -4.488 1.00 61.31 H new ATOM 0 HE21 GLN A 11 -4.735 -15.957 -6.823 1.00 62.15 H new ATOM 0 HE22 GLN A 11 -3.934 -15.128 -8.162 1.00 62.15 H new ATOM 161 N MET A 12 -0.558 -16.714 -5.513 1.00 53.55 N ATOM 162 CA MET A 12 -0.244 -17.404 -6.759 1.00 24.44 C ATOM 163 C MET A 12 0.301 -18.802 -6.482 1.00 33.30 C ATOM 164 O MET A 12 0.213 -19.691 -7.328 1.00 71.24 O ATOM 165 CB MET A 12 0.773 -16.600 -7.570 1.00 45.22 C ATOM 166 CG MET A 12 0.412 -16.470 -9.041 1.00 35.31 C ATOM 167 SD MET A 12 1.208 -15.059 -9.831 1.00 3.24 S ATOM 168 CE MET A 12 2.079 -15.868 -11.171 1.00 10.53 C ATOM 0 H MET A 12 0.224 -16.201 -5.106 1.00 53.55 H new ATOM 0 HA MET A 12 -1.164 -17.498 -7.335 1.00 24.44 H new ATOM 0 HB2 MET A 12 0.864 -15.604 -7.137 1.00 45.22 H new ATOM 0 HB3 MET A 12 1.750 -17.075 -7.485 1.00 45.22 H new ATOM 0 HG2 MET A 12 0.699 -17.383 -9.563 1.00 35.31 H new ATOM 0 HG3 MET A 12 -0.669 -16.373 -9.138 1.00 35.31 H new ATOM 0 HE1 MET A 12 2.622 -15.124 -11.754 1.00 10.53 H new ATOM 0 HE2 MET A 12 2.783 -16.593 -10.762 1.00 10.53 H new ATOM 0 HE3 MET A 12 1.363 -16.380 -11.814 1.00 10.53 H new ATOM 178 N ALA A 13 0.863 -18.989 -5.292 1.00 40.14 N ATOM 179 CA ALA A 13 1.420 -20.279 -4.904 1.00 53.04 C ATOM 180 C ALA A 13 0.346 -21.362 -4.901 1.00 13.55 C ATOM 181 O ALA A 13 0.603 -22.506 -5.275 1.00 53.23 O ATOM 182 CB ALA A 13 2.077 -20.180 -3.536 1.00 22.01 C ATOM 0 H ALA A 13 0.944 -18.263 -4.580 1.00 40.14 H new ATOM 0 HA ALA A 13 2.176 -20.556 -5.638 1.00 53.04 H new ATOM 0 HB1 ALA A 13 2.489 -21.151 -3.259 1.00 22.01 H new ATOM 0 HB2 ALA A 13 2.879 -19.442 -3.570 1.00 22.01 H new ATOM 0 HB3 ALA A 13 1.335 -19.876 -2.797 1.00 22.01 H new ATOM 188 N TYR A 14 -0.857 -20.993 -4.474 1.00 72.22 N ATOM 189 CA TYR A 14 -1.970 -21.934 -4.419 1.00 24.15 C ATOM 190 C TYR A 14 -2.775 -21.903 -5.714 1.00 64.21 C ATOM 191 O TYR A 14 -3.361 -22.908 -6.118 1.00 1.42 O ATOM 192 CB TYR A 14 -2.879 -21.611 -3.232 1.00 32.21 C ATOM 193 CG TYR A 14 -4.068 -20.751 -3.597 1.00 2.23 C ATOM 194 CD1 TYR A 14 -3.911 -19.399 -3.879 1.00 31.22 C ATOM 195 CD2 TYR A 14 -5.347 -21.289 -3.658 1.00 53.32 C ATOM 196 CE1 TYR A 14 -4.994 -18.609 -4.212 1.00 11.22 C ATOM 197 CE2 TYR A 14 -6.436 -20.506 -3.992 1.00 23.32 C ATOM 198 CZ TYR A 14 -6.254 -19.167 -4.268 1.00 32.05 C ATOM 199 OH TYR A 14 -7.336 -18.384 -4.599 1.00 12.02 O ATOM 0 H TYR A 14 -1.086 -20.050 -4.161 1.00 72.22 H new ATOM 0 HA TYR A 14 -1.560 -22.936 -4.292 1.00 24.15 H new ATOM 0 HB2 TYR A 14 -3.236 -22.543 -2.794 1.00 32.21 H new ATOM 0 HB3 TYR A 14 -2.295 -21.102 -2.465 1.00 32.21 H new ATOM 0 HD1 TYR A 14 -2.926 -18.959 -3.837 1.00 31.22 H new ATOM 0 HD2 TYR A 14 -5.493 -22.337 -3.441 1.00 53.32 H new ATOM 0 HE1 TYR A 14 -4.855 -17.560 -4.427 1.00 11.22 H new ATOM 0 HE2 TYR A 14 -7.424 -20.940 -4.037 1.00 23.32 H new ATOM 0 HH TYR A 14 -8.149 -18.931 -4.594 1.00 12.02 H new ATOM 209 N ARG A 15 -2.797 -20.743 -6.361 1.00 53.33 N ATOM 210 CA ARG A 15 -3.530 -20.579 -7.611 1.00 12.01 C ATOM 211 C ARG A 15 -3.049 -21.579 -8.658 1.00 51.13 C ATOM 212 O ARG A 15 -3.764 -21.887 -9.613 1.00 4.54 O ATOM 213 CB ARG A 15 -3.367 -19.153 -8.139 1.00 54.43 C ATOM 214 CG ARG A 15 -4.687 -18.442 -8.392 1.00 32.33 C ATOM 215 CD ARG A 15 -5.486 -19.125 -9.491 1.00 41.21 C ATOM 216 NE ARG A 15 -6.065 -18.163 -10.425 1.00 1.31 N ATOM 217 CZ ARG A 15 -7.080 -18.444 -11.234 1.00 13.50 C ATOM 218 NH1 ARG A 15 -7.626 -19.652 -11.223 1.00 53.33 N ATOM 219 NH2 ARG A 15 -7.552 -17.515 -12.056 1.00 10.53 N ATOM 0 H ARG A 15 -2.316 -19.903 -6.041 1.00 53.33 H new ATOM 0 HA ARG A 15 -4.585 -20.767 -7.412 1.00 12.01 H new ATOM 0 HB2 ARG A 15 -2.784 -18.574 -7.423 1.00 54.43 H new ATOM 0 HB3 ARG A 15 -2.796 -19.181 -9.067 1.00 54.43 H new ATOM 0 HG2 ARG A 15 -5.273 -18.423 -7.473 1.00 32.33 H new ATOM 0 HG3 ARG A 15 -4.496 -17.406 -8.670 1.00 32.33 H new ATOM 0 HD2 ARG A 15 -4.839 -19.814 -10.035 1.00 41.21 H new ATOM 0 HD3 ARG A 15 -6.282 -19.720 -9.044 1.00 41.21 H new ATOM 0 HE ARG A 15 -5.668 -17.224 -10.458 1.00 1.31 H new ATOM 0 HH11 ARG A 15 -7.267 -20.368 -10.592 1.00 53.33 H new ATOM 0 HH12 ARG A 15 -8.405 -19.865 -11.845 1.00 53.33 H new ATOM 0 HH21 ARG A 15 -7.135 -16.584 -12.067 1.00 10.53 H new ATOM 0 HH22 ARG A 15 -8.332 -17.732 -12.677 1.00 10.53 H new ATOM 233 N PHE A 16 -1.833 -22.082 -8.474 1.00 32.44 N ATOM 234 CA PHE A 16 -1.256 -23.046 -9.403 1.00 24.30 C ATOM 235 C PHE A 16 -2.217 -24.204 -9.653 1.00 74.13 C ATOM 236 O PHE A 16 -2.021 -24.999 -10.572 1.00 20.24 O ATOM 237 CB PHE A 16 0.071 -23.579 -8.859 1.00 24.43 C ATOM 238 CG PHE A 16 1.135 -22.526 -8.735 1.00 31.13 C ATOM 239 CD1 PHE A 16 1.090 -21.382 -9.515 1.00 31.11 C ATOM 240 CD2 PHE A 16 2.180 -22.680 -7.838 1.00 60.41 C ATOM 241 CE1 PHE A 16 2.067 -20.411 -9.403 1.00 52.40 C ATOM 242 CE2 PHE A 16 3.159 -21.712 -7.722 1.00 24.25 C ATOM 243 CZ PHE A 16 3.103 -20.577 -8.506 1.00 4.43 C ATOM 0 H PHE A 16 -1.228 -21.838 -7.690 1.00 32.44 H new ATOM 0 HA PHE A 16 -1.075 -22.536 -10.349 1.00 24.30 H new ATOM 0 HB2 PHE A 16 -0.101 -24.027 -7.880 1.00 24.43 H new ATOM 0 HB3 PHE A 16 0.431 -24.372 -9.514 1.00 24.43 H new ATOM 0 HD1 PHE A 16 0.282 -21.247 -10.219 1.00 31.11 H new ATOM 0 HD2 PHE A 16 2.230 -23.566 -7.223 1.00 60.41 H new ATOM 0 HE1 PHE A 16 2.020 -19.523 -10.017 1.00 52.40 H new ATOM 0 HE2 PHE A 16 3.968 -21.843 -7.018 1.00 24.25 H new ATOM 0 HZ PHE A 16 3.868 -19.820 -8.418 1.00 4.43 H new