USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 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 1 ILE N :NH3+ -170:sc= -0.289 (180deg=-0.503) USER MOD Single : A 5 LYS NZ :NH3+ 155:sc= 1.31 (180deg=1.13) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 8.498 7.596 -3.757 1.00 33.32 N1+ ATOM 2 CA ILE A 1 8.098 6.620 -2.730 1.00 54.53 C ATOM 3 C ILE A 1 8.344 5.240 -3.353 1.00 61.11 C ATOM 4 O ILE A 1 8.183 5.133 -4.566 1.00 5.25 O ATOM 5 CB ILE A 1 6.604 6.822 -2.326 1.00 40.12 C ATOM 6 CG1 ILE A 1 6.263 8.292 -1.963 1.00 32.11 C ATOM 7 CG2 ILE A 1 6.189 5.900 -1.158 1.00 24.31 C ATOM 8 CD1 ILE A 1 5.750 9.142 -3.140 1.00 34.13 C ATOM 0 H1 ILE A 1 8.517 8.549 -3.341 1.00 33.32 H new ATOM 0 H2 ILE A 1 9.445 7.355 -4.115 1.00 33.32 H new ATOM 0 H3 ILE A 1 7.816 7.574 -4.542 1.00 33.32 H new ATOM 0 HA ILE A 1 8.670 6.737 -1.810 1.00 54.53 H new ATOM 0 HB ILE A 1 6.034 6.553 -3.215 1.00 40.12 H new ATOM 0 HG12 ILE A 1 5.509 8.292 -1.176 1.00 32.11 H new ATOM 0 HG13 ILE A 1 7.154 8.766 -1.551 1.00 32.11 H new ATOM 0 HG21 ILE A 1 5.142 6.075 -0.911 1.00 24.31 H new ATOM 0 HG22 ILE A 1 6.324 4.859 -1.451 1.00 24.31 H new ATOM 0 HG23 ILE A 1 6.808 6.115 -0.287 1.00 24.31 H new ATOM 0 HD11 ILE A 1 5.538 10.153 -2.793 1.00 34.13 H new ATOM 0 HD12 ILE A 1 6.510 9.178 -3.921 1.00 34.13 H new ATOM 0 HD13 ILE A 1 4.839 8.697 -3.540 1.00 34.13 H new ATOM 20 N LEU A 2 8.730 4.219 -2.578 1.00 33.43 N ATOM 21 CA LEU A 2 8.957 2.855 -3.062 1.00 2.13 C ATOM 22 C LEU A 2 8.499 1.885 -1.952 1.00 60.11 C ATOM 23 O LEU A 2 9.271 1.647 -1.025 1.00 73.45 O ATOM 24 CB LEU A 2 10.437 2.695 -3.499 1.00 31.44 C ATOM 25 CG LEU A 2 10.705 1.595 -4.553 1.00 63.14 C ATOM 26 CD1 LEU A 2 12.182 1.621 -4.977 1.00 3.41 C ATOM 27 CD2 LEU A 2 10.314 0.182 -4.086 1.00 0.33 C ATOM 0 H LEU A 2 8.896 4.322 -1.577 1.00 33.43 H new ATOM 0 HA LEU A 2 8.374 2.623 -3.953 1.00 2.13 H new ATOM 0 HB2 LEU A 2 10.785 3.648 -3.897 1.00 31.44 H new ATOM 0 HB3 LEU A 2 11.038 2.481 -2.615 1.00 31.44 H new ATOM 0 HG LEU A 2 10.064 1.824 -5.405 1.00 63.14 H new ATOM 0 HD11 LEU A 2 12.361 0.843 -5.719 1.00 3.41 H new ATOM 0 HD12 LEU A 2 12.420 2.594 -5.406 1.00 3.41 H new ATOM 0 HD13 LEU A 2 12.814 1.444 -4.106 1.00 3.41 H new ATOM 0 HD21 LEU A 2 10.531 -0.536 -4.877 1.00 0.33 H new ATOM 0 HD22 LEU A 2 10.885 -0.078 -3.194 1.00 0.33 H new ATOM 0 HD23 LEU A 2 9.249 0.157 -3.855 1.00 0.33 H new ATOM 39 N PRO A 3 7.248 1.373 -1.972 1.00 60.51 N ATOM 40 CA PRO A 3 6.749 0.459 -0.936 1.00 64.32 C ATOM 41 C PRO A 3 7.205 -0.991 -1.214 1.00 50.42 C ATOM 42 O PRO A 3 6.464 -1.770 -1.827 1.00 30.13 O ATOM 43 CB PRO A 3 5.219 0.621 -1.023 1.00 71.00 C ATOM 44 CG PRO A 3 4.948 0.945 -2.488 1.00 44.34 C ATOM 45 CD PRO A 3 6.189 1.730 -2.923 1.00 55.53 C ATOM 0 HA PRO A 3 7.128 0.682 0.061 1.00 64.32 H new ATOM 0 HB2 PRO A 3 4.706 -0.291 -0.717 1.00 71.00 H new ATOM 0 HB3 PRO A 3 4.867 1.419 -0.369 1.00 71.00 H new ATOM 0 HG2 PRO A 3 4.819 0.040 -3.081 1.00 44.34 H new ATOM 0 HG3 PRO A 3 4.039 1.535 -2.606 1.00 44.34 H new ATOM 0 HD2 PRO A 3 6.477 1.472 -3.942 1.00 55.53 H new ATOM 0 HD3 PRO A 3 5.997 2.803 -2.908 1.00 55.53 H new ATOM 53 N TRP A 4 8.411 -1.346 -0.754 1.00 61.53 N ATOM 54 CA TRP A 4 9.030 -2.674 -0.838 1.00 71.12 C ATOM 55 C TRP A 4 8.233 -3.782 -0.122 1.00 64.35 C ATOM 56 O TRP A 4 7.403 -3.507 0.745 1.00 13.23 O ATOM 57 CB TRP A 4 10.461 -2.616 -0.251 1.00 13.51 C ATOM 58 CG TRP A 4 11.542 -2.258 -1.221 1.00 61.30 C ATOM 59 CD1 TRP A 4 12.331 -1.162 -1.156 1.00 14.13 C ATOM 60 CD2 TRP A 4 11.985 -3.007 -2.396 1.00 23.02 C ATOM 61 NE1 TRP A 4 13.218 -1.175 -2.214 1.00 1.42 N ATOM 62 CE2 TRP A 4 13.049 -2.284 -3.016 1.00 73.44 C ATOM 63 CE3 TRP A 4 11.606 -4.230 -2.999 1.00 74.22 C ATOM 64 CZ2 TRP A 4 13.691 -2.741 -4.179 1.00 0.30 C ATOM 65 CZ3 TRP A 4 12.242 -4.700 -4.166 1.00 24.13 C ATOM 66 CH2 TRP A 4 13.280 -3.955 -4.758 1.00 33.03 C ATOM 0 H TRP A 4 9.017 -0.673 -0.285 1.00 61.53 H new ATOM 0 HA TRP A 4 9.047 -2.936 -1.896 1.00 71.12 H new ATOM 0 HB2 TRP A 4 10.472 -1.890 0.562 1.00 13.51 H new ATOM 0 HB3 TRP A 4 10.695 -3.587 0.185 1.00 13.51 H new ATOM 0 HD1 TRP A 4 12.276 -0.397 -0.396 1.00 14.13 H new ATOM 0 HE1 TRP A 4 13.916 -0.450 -2.382 1.00 1.42 H new ATOM 0 HE3 TRP A 4 10.814 -4.815 -2.556 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 14.491 -2.167 -4.623 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 11.932 -5.635 -4.608 1.00 24.13 H new ATOM 0 HH2 TRP A 4 13.760 -4.316 -5.656 1.00 33.03 H new ATOM 77 N LYS A 5 8.501 -5.036 -0.502 1.00 51.43 N ATOM 78 CA LYS A 5 8.114 -6.278 0.159 1.00 30.10 C ATOM 79 C LYS A 5 9.248 -7.280 -0.078 1.00 34.24 C ATOM 80 O LYS A 5 9.914 -7.217 -1.114 1.00 4.12 O ATOM 81 CB LYS A 5 6.765 -6.850 -0.347 1.00 53.45 C ATOM 82 CG LYS A 5 5.518 -6.016 -0.011 1.00 74.44 C ATOM 83 CD LYS A 5 5.129 -5.053 -1.142 1.00 32.22 C ATOM 84 CE LYS A 5 4.190 -3.940 -0.666 1.00 71.12 C ATOM 85 NZ LYS A 5 4.041 -2.911 -1.706 1.00 60.44 N1+ ATOM 0 H LYS A 5 9.038 -5.218 -1.350 1.00 51.43 H new ATOM 0 HA LYS A 5 7.960 -6.083 1.220 1.00 30.10 H new ATOM 0 HB2 LYS A 5 6.823 -6.963 -1.430 1.00 53.45 H new ATOM 0 HB3 LYS A 5 6.635 -7.848 0.071 1.00 53.45 H new ATOM 0 HG2 LYS A 5 4.683 -6.685 0.195 1.00 74.44 H new ATOM 0 HG3 LYS A 5 5.701 -5.446 0.900 1.00 74.44 H new ATOM 0 HD2 LYS A 5 6.031 -4.608 -1.563 1.00 32.22 H new ATOM 0 HD3 LYS A 5 4.647 -5.614 -1.943 1.00 32.22 H new ATOM 0 HE2 LYS A 5 3.215 -4.360 -0.419 1.00 71.12 H new ATOM 0 HE3 LYS A 5 4.583 -3.490 0.246 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 3.135 -2.417 -1.579 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 4.821 -2.227 -1.632 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 4.062 -3.360 -2.644 1.00 60.44 H new ATOM 99 N TRP A 6 9.416 -8.239 0.836 1.00 10.01 N ATOM 100 CA TRP A 6 10.215 -9.442 0.615 1.00 33.32 C ATOM 101 C TRP A 6 9.330 -10.481 -0.091 1.00 41.55 C ATOM 102 O TRP A 6 8.109 -10.475 0.068 1.00 40.21 O ATOM 103 CB TRP A 6 10.654 -10.018 1.976 1.00 33.41 C ATOM 104 CG TRP A 6 11.728 -9.232 2.663 1.00 50.45 C ATOM 105 CD1 TRP A 6 11.580 -8.509 3.796 1.00 1.12 C ATOM 106 CD2 TRP A 6 13.127 -9.080 2.268 1.00 13.01 C ATOM 107 NE1 TRP A 6 12.783 -7.918 4.124 1.00 44.55 N ATOM 108 CE2 TRP A 6 13.775 -8.233 3.218 1.00 71.24 C ATOM 109 CE3 TRP A 6 13.919 -9.575 1.205 1.00 75.32 C ATOM 110 CZ2 TRP A 6 15.134 -7.891 3.115 1.00 60.34 C ATOM 111 CZ3 TRP A 6 15.285 -9.241 1.093 1.00 34.45 C ATOM 112 CH2 TRP A 6 15.891 -8.399 2.045 1.00 61.53 C ATOM 0 H TRP A 6 8.993 -8.199 1.764 1.00 10.01 H new ATOM 0 HA TRP A 6 11.092 -9.205 0.013 1.00 33.32 H new ATOM 0 HB2 TRP A 6 9.785 -10.072 2.631 1.00 33.41 H new ATOM 0 HB3 TRP A 6 11.006 -11.039 1.828 1.00 33.41 H new ATOM 0 HD1 TRP A 6 10.663 -8.410 4.357 1.00 1.12 H new ATOM 0 HE1 TRP A 6 12.922 -7.320 4.938 1.00 44.55 H new ATOM 0 HE3 TRP A 6 13.469 -10.221 0.465 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 15.592 -7.245 3.850 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 15.869 -9.633 0.273 1.00 34.45 H new ATOM 0 HH2 TRP A 6 16.936 -8.144 1.953 1.00 61.53 H new ATOM 123 N LYS A 7 9.941 -11.394 -0.856 1.00 5.03 N ATOM 124 CA LYS A 7 9.260 -12.450 -1.611 1.00 10.53 C ATOM 125 C LYS A 7 8.874 -13.618 -0.678 1.00 73.35 C ATOM 126 O LYS A 7 9.298 -14.759 -0.870 1.00 14.52 O ATOM 127 CB LYS A 7 10.195 -12.947 -2.739 1.00 64.53 C ATOM 128 CG LYS A 7 10.533 -11.866 -3.786 1.00 45.51 C ATOM 129 CD LYS A 7 11.202 -12.419 -5.059 1.00 22.03 C ATOM 130 CE LYS A 7 12.623 -12.965 -4.833 1.00 43.21 C ATOM 131 NZ LYS A 7 13.228 -13.442 -6.092 1.00 62.12 N1+ ATOM 0 H LYS A 7 10.954 -11.418 -0.969 1.00 5.03 H new ATOM 0 HA LYS A 7 8.345 -12.050 -2.047 1.00 10.53 H new ATOM 0 HB2 LYS A 7 11.121 -13.313 -2.296 1.00 64.53 H new ATOM 0 HB3 LYS A 7 9.726 -13.793 -3.242 1.00 64.53 H new ATOM 0 HG2 LYS A 7 9.617 -11.345 -4.065 1.00 45.51 H new ATOM 0 HG3 LYS A 7 11.193 -11.128 -3.332 1.00 45.51 H new ATOM 0 HD2 LYS A 7 10.579 -13.214 -5.468 1.00 22.03 H new ATOM 0 HD3 LYS A 7 11.243 -11.629 -5.808 1.00 22.03 H new ATOM 0 HE2 LYS A 7 13.249 -12.184 -4.401 1.00 43.21 H new ATOM 0 HE3 LYS A 7 12.589 -13.782 -4.112 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 14.185 -13.803 -5.902 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 12.643 -14.204 -6.491 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 13.283 -12.656 -6.771 1.00 62.12 H new ATOM 145 N TRP A 8 8.064 -13.325 0.342 1.00 25.42 N ATOM 146 CA TRP A 8 7.580 -14.242 1.372 1.00 1.54 C ATOM 147 C TRP A 8 6.410 -15.063 0.793 1.00 22.23 C ATOM 148 O TRP A 8 5.253 -14.891 1.159 1.00 32.13 O ATOM 149 CB TRP A 8 7.139 -13.388 2.584 1.00 54.32 C ATOM 150 CG TRP A 8 6.944 -14.073 3.909 1.00 71.22 C ATOM 151 CD1 TRP A 8 7.060 -15.398 4.168 1.00 54.22 C ATOM 152 CD2 TRP A 8 6.618 -13.447 5.188 1.00 43.22 C ATOM 153 NE1 TRP A 8 6.834 -15.628 5.508 1.00 53.12 N ATOM 154 CE2 TRP A 8 6.557 -14.463 6.190 1.00 61.44 C ATOM 155 CE3 TRP A 8 6.371 -12.119 5.607 1.00 22.23 C ATOM 156 CZ2 TRP A 8 6.268 -14.175 7.535 1.00 23.22 C ATOM 157 CZ3 TRP A 8 6.080 -11.817 6.953 1.00 24.30 C ATOM 158 CH2 TRP A 8 6.028 -12.844 7.918 1.00 71.34 C ATOM 0 H TRP A 8 7.707 -12.379 0.478 1.00 25.42 H new ATOM 0 HA TRP A 8 8.351 -14.942 1.693 1.00 1.54 H new ATOM 0 HB2 TRP A 8 7.880 -12.601 2.723 1.00 54.32 H new ATOM 0 HB3 TRP A 8 6.201 -12.899 2.322 1.00 54.32 H new ATOM 0 HD1 TRP A 8 7.294 -16.157 3.437 1.00 54.22 H new ATOM 0 HE1 TRP A 8 6.868 -16.550 5.943 1.00 53.12 H new ATOM 0 HE3 TRP A 8 6.406 -11.320 4.881 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 6.231 -14.968 8.267 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 5.896 -10.794 7.247 1.00 24.30 H new ATOM 0 HH2 TRP A 8 5.804 -12.609 8.948 1.00 71.34 H new ATOM 169 N THR A 9 6.729 -15.943 -0.159 1.00 25.21 N ATOM 170 CA THR A 9 5.793 -16.779 -0.900 1.00 12.20 C ATOM 171 C THR A 9 6.436 -18.170 -1.057 1.00 41.15 C ATOM 172 O THR A 9 7.102 -18.426 -2.063 1.00 51.33 O ATOM 173 CB THR A 9 5.311 -16.010 -2.162 1.00 24.02 C ATOM 174 OG1 THR A 9 4.179 -16.692 -2.745 1.00 31.33 O ATOM 175 CG2 THR A 9 6.382 -15.599 -3.203 1.00 64.25 C ATOM 0 H THR A 9 7.696 -16.096 -0.445 1.00 25.21 H new ATOM 0 HA THR A 9 4.852 -16.987 -0.391 1.00 12.20 H new ATOM 0 HB THR A 9 5.007 -15.030 -1.794 1.00 24.02 H new ATOM 0 HG1 THR A 9 3.877 -16.204 -3.539 1.00 31.33 H new ATOM 0 HG21 THR A 9 5.904 -15.071 -4.028 1.00 64.25 H new ATOM 0 HG22 THR A 9 7.116 -14.946 -2.731 1.00 64.25 H new ATOM 0 HG23 THR A 9 6.881 -16.490 -3.583 1.00 64.25 H new