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+ 137:sc= 0.246 (180deg=-0.0177) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= 1.03 (180deg=0.605) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.061 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.233 4.984 -4.811 1.00 33.32 N1+ ATOM 2 CA ILE A 1 3.601 3.562 -4.929 1.00 54.53 C ATOM 3 C ILE A 1 4.604 3.275 -3.805 1.00 61.11 C ATOM 4 O ILE A 1 5.251 4.220 -3.359 1.00 5.25 O ATOM 5 CB ILE A 1 4.151 3.256 -6.356 1.00 40.12 C ATOM 6 CG1 ILE A 1 4.372 1.743 -6.593 1.00 32.11 C ATOM 7 CG2 ILE A 1 5.418 4.068 -6.713 1.00 24.31 C ATOM 8 CD1 ILE A 1 4.529 1.362 -8.072 1.00 34.13 C ATOM 0 H1 ILE A 1 3.214 5.417 -5.756 1.00 33.32 H new ATOM 0 H2 ILE A 1 2.292 5.064 -4.375 1.00 33.32 H new ATOM 0 H3 ILE A 1 3.932 5.476 -4.219 1.00 33.32 H new ATOM 0 HA ILE A 1 2.742 2.902 -4.813 1.00 54.53 H new ATOM 0 HB ILE A 1 3.368 3.586 -7.038 1.00 40.12 H new ATOM 0 HG12 ILE A 1 5.262 1.426 -6.050 1.00 32.11 H new ATOM 0 HG13 ILE A 1 3.530 1.193 -6.173 1.00 32.11 H new ATOM 0 HG21 ILE A 1 5.747 3.806 -7.719 1.00 24.31 H new ATOM 0 HG22 ILE A 1 5.191 5.133 -6.671 1.00 24.31 H new ATOM 0 HG23 ILE A 1 6.210 3.838 -6.001 1.00 24.31 H new ATOM 0 HD11 ILE A 1 4.680 0.286 -8.156 1.00 34.13 H new ATOM 0 HD12 ILE A 1 3.630 1.646 -8.618 1.00 34.13 H new ATOM 0 HD13 ILE A 1 5.389 1.883 -8.493 1.00 34.13 H new ATOM 20 N LEU A 2 4.719 2.026 -3.347 1.00 33.43 N ATOM 21 CA LEU A 2 5.697 1.589 -2.351 1.00 2.13 C ATOM 22 C LEU A 2 6.778 0.818 -3.139 1.00 60.11 C ATOM 23 O LEU A 2 6.434 -0.209 -3.731 1.00 73.45 O ATOM 24 CB LEU A 2 4.936 0.662 -1.360 1.00 31.44 C ATOM 25 CG LEU A 2 5.675 0.184 -0.085 1.00 63.14 C ATOM 26 CD1 LEU A 2 6.523 -1.078 -0.305 1.00 3.41 C ATOM 27 CD2 LEU A 2 6.470 1.291 0.625 1.00 0.33 C ATOM 0 H LEU A 2 4.116 1.269 -3.669 1.00 33.43 H new ATOM 0 HA LEU A 2 6.162 2.398 -1.788 1.00 2.13 H new ATOM 0 HB2 LEU A 2 4.032 1.184 -1.044 1.00 31.44 H new ATOM 0 HB3 LEU A 2 4.617 -0.223 -1.911 1.00 31.44 H new ATOM 0 HG LEU A 2 4.873 -0.097 0.598 1.00 63.14 H new ATOM 0 HD11 LEU A 2 7.012 -1.355 0.629 1.00 3.41 H new ATOM 0 HD12 LEU A 2 5.881 -1.895 -0.635 1.00 3.41 H new ATOM 0 HD13 LEU A 2 7.279 -0.881 -1.065 1.00 3.41 H new ATOM 0 HD21 LEU A 2 6.959 0.879 1.508 1.00 0.33 H new ATOM 0 HD22 LEU A 2 7.223 1.690 -0.054 1.00 0.33 H new ATOM 0 HD23 LEU A 2 5.792 2.090 0.925 1.00 0.33 H new ATOM 39 N PRO A 3 8.032 1.313 -3.238 1.00 60.51 N ATOM 40 CA PRO A 3 9.128 0.594 -3.905 1.00 64.32 C ATOM 41 C PRO A 3 9.755 -0.455 -2.965 1.00 50.42 C ATOM 42 O PRO A 3 9.659 -0.332 -1.746 1.00 30.13 O ATOM 43 CB PRO A 3 10.147 1.693 -4.243 1.00 71.00 C ATOM 44 CG PRO A 3 9.962 2.729 -3.143 1.00 44.34 C ATOM 45 CD PRO A 3 8.475 2.638 -2.791 1.00 55.53 C ATOM 0 HA PRO A 3 8.789 0.047 -4.785 1.00 64.32 H new ATOM 0 HB2 PRO A 3 11.164 1.302 -4.254 1.00 71.00 H new ATOM 0 HB3 PRO A 3 9.959 2.121 -5.228 1.00 71.00 H new ATOM 0 HG2 PRO A 3 10.590 2.510 -2.280 1.00 44.34 H new ATOM 0 HG3 PRO A 3 10.230 3.728 -3.487 1.00 44.34 H new ATOM 0 HD2 PRO A 3 8.320 2.760 -1.719 1.00 55.53 H new ATOM 0 HD3 PRO A 3 7.908 3.426 -3.286 1.00 55.53 H new ATOM 53 N TRP A 4 10.416 -1.467 -3.546 1.00 61.53 N ATOM 54 CA TRP A 4 11.061 -2.608 -2.878 1.00 71.12 C ATOM 55 C TRP A 4 10.045 -3.733 -2.581 1.00 64.35 C ATOM 56 O TRP A 4 8.855 -3.600 -2.872 1.00 13.23 O ATOM 57 CB TRP A 4 11.942 -2.188 -1.673 1.00 13.51 C ATOM 58 CG TRP A 4 13.049 -3.127 -1.303 1.00 61.30 C ATOM 59 CD1 TRP A 4 13.067 -3.940 -0.223 1.00 14.13 C ATOM 60 CD2 TRP A 4 14.316 -3.349 -1.995 1.00 23.02 C ATOM 61 NE1 TRP A 4 14.241 -4.665 -0.213 1.00 1.42 N ATOM 62 CE2 TRP A 4 15.058 -4.332 -1.272 1.00 73.44 C ATOM 63 CE3 TRP A 4 14.924 -2.809 -3.153 1.00 74.22 C ATOM 64 CZ2 TRP A 4 16.336 -4.756 -1.676 1.00 0.30 C ATOM 65 CZ3 TRP A 4 16.206 -3.226 -3.568 1.00 24.13 C ATOM 66 CH2 TRP A 4 16.911 -4.198 -2.832 1.00 33.03 C ATOM 0 H TRP A 4 10.521 -1.514 -4.559 1.00 61.53 H new ATOM 0 HA TRP A 4 11.777 -3.040 -3.577 1.00 71.12 H new ATOM 0 HB2 TRP A 4 12.378 -1.213 -1.891 1.00 13.51 H new ATOM 0 HB3 TRP A 4 11.296 -2.061 -0.804 1.00 13.51 H new ATOM 0 HD1 TRP A 4 12.284 -4.011 0.517 1.00 14.13 H new ATOM 0 HE1 TRP A 4 14.476 -5.363 0.493 1.00 1.42 H new ATOM 0 HE3 TRP A 4 14.397 -2.064 -3.730 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 16.870 -5.501 -1.105 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 16.649 -2.798 -4.455 1.00 24.13 H new ATOM 0 HH2 TRP A 4 17.892 -4.514 -3.155 1.00 33.03 H new ATOM 77 N LYS A 5 10.509 -4.868 -2.045 1.00 51.43 N ATOM 78 CA LYS A 5 9.701 -5.973 -1.537 1.00 30.10 C ATOM 79 C LYS A 5 10.606 -6.920 -0.743 1.00 34.24 C ATOM 80 O LYS A 5 11.722 -7.191 -1.178 1.00 4.12 O ATOM 81 CB LYS A 5 8.925 -6.699 -2.670 1.00 53.45 C ATOM 82 CG LYS A 5 9.802 -7.247 -3.819 1.00 74.44 C ATOM 83 CD LYS A 5 9.003 -7.729 -5.041 1.00 32.22 C ATOM 84 CE LYS A 5 8.455 -6.573 -5.899 1.00 71.12 C ATOM 85 NZ LYS A 5 7.787 -7.068 -7.118 1.00 60.44 N1+ ATOM 0 H LYS A 5 11.509 -5.045 -1.951 1.00 51.43 H new ATOM 0 HA LYS A 5 8.933 -5.581 -0.871 1.00 30.10 H new ATOM 0 HB2 LYS A 5 8.366 -7.527 -2.234 1.00 53.45 H new ATOM 0 HB3 LYS A 5 8.194 -6.007 -3.090 1.00 53.45 H new ATOM 0 HG2 LYS A 5 10.496 -6.468 -4.136 1.00 74.44 H new ATOM 0 HG3 LYS A 5 10.402 -8.074 -3.441 1.00 74.44 H new ATOM 0 HD2 LYS A 5 9.641 -8.361 -5.659 1.00 32.22 H new ATOM 0 HD3 LYS A 5 8.172 -8.348 -4.703 1.00 32.22 H new ATOM 0 HE2 LYS A 5 7.750 -5.985 -5.311 1.00 71.12 H new ATOM 0 HE3 LYS A 5 9.272 -5.907 -6.177 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 7.431 -6.262 -7.670 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 8.466 -7.608 -7.691 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 6.992 -7.684 -6.853 1.00 60.44 H new ATOM 99 N TRP A 6 10.125 -7.455 0.386 1.00 10.01 N ATOM 100 CA TRP A 6 10.783 -8.528 1.126 1.00 33.32 C ATOM 101 C TRP A 6 9.746 -9.345 1.909 1.00 41.55 C ATOM 102 O TRP A 6 8.843 -8.773 2.534 1.00 40.21 O ATOM 103 CB TRP A 6 11.944 -8.008 1.998 1.00 33.41 C ATOM 104 CG TRP A 6 12.845 -9.088 2.520 1.00 50.45 C ATOM 105 CD1 TRP A 6 13.932 -9.570 1.876 1.00 1.12 C ATOM 106 CD2 TRP A 6 12.744 -9.850 3.763 1.00 13.01 C ATOM 107 NE1 TRP A 6 14.498 -10.581 2.624 1.00 44.55 N ATOM 108 CE2 TRP A 6 13.809 -10.802 3.797 1.00 71.24 C ATOM 109 CE3 TRP A 6 11.863 -9.837 4.871 1.00 75.32 C ATOM 110 CZ2 TRP A 6 13.985 -11.699 4.864 1.00 60.34 C ATOM 111 CZ3 TRP A 6 12.030 -10.729 5.950 1.00 34.45 C ATOM 112 CH2 TRP A 6 13.088 -11.660 5.948 1.00 61.53 C ATOM 0 H TRP A 6 9.252 -7.146 0.815 1.00 10.01 H new ATOM 0 HA TRP A 6 11.252 -9.205 0.412 1.00 33.32 H new ATOM 0 HB2 TRP A 6 12.537 -7.305 1.414 1.00 33.41 H new ATOM 0 HB3 TRP A 6 11.532 -7.454 2.841 1.00 33.41 H new ATOM 0 HD1 TRP A 6 14.300 -9.218 0.924 1.00 1.12 H new ATOM 0 HE1 TRP A 6 15.328 -11.103 2.343 1.00 44.55 H new ATOM 0 HE3 TRP A 6 11.047 -9.130 4.890 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 14.798 -12.409 4.853 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 11.343 -10.699 6.783 1.00 34.45 H new ATOM 0 HH2 TRP A 6 13.210 -12.342 6.776 1.00 61.53 H new ATOM 123 N LYS A 7 9.894 -10.671 1.853 1.00 5.03 N ATOM 124 CA LYS A 7 9.218 -11.798 2.507 1.00 10.53 C ATOM 125 C LYS A 7 9.271 -12.963 1.506 1.00 73.35 C ATOM 126 O LYS A 7 9.343 -12.722 0.299 1.00 14.52 O ATOM 127 CB LYS A 7 7.751 -11.520 2.929 1.00 64.53 C ATOM 128 CG LYS A 7 6.762 -11.115 1.810 1.00 45.51 C ATOM 129 CD LYS A 7 5.430 -10.552 2.345 1.00 22.03 C ATOM 130 CE LYS A 7 5.413 -9.027 2.567 1.00 43.21 C ATOM 131 NZ LYS A 7 6.376 -8.584 3.593 1.00 62.12 N1+ ATOM 0 H LYS A 7 10.620 -11.040 1.238 1.00 5.03 H new ATOM 0 HA LYS A 7 9.730 -12.013 3.445 1.00 10.53 H new ATOM 0 HB2 LYS A 7 7.363 -12.415 3.416 1.00 64.53 H new ATOM 0 HB3 LYS A 7 7.758 -10.728 3.677 1.00 64.53 H new ATOM 0 HG2 LYS A 7 7.233 -10.368 1.171 1.00 45.51 H new ATOM 0 HG3 LYS A 7 6.556 -11.984 1.185 1.00 45.51 H new ATOM 0 HD2 LYS A 7 4.635 -10.812 1.645 1.00 22.03 H new ATOM 0 HD3 LYS A 7 5.197 -11.045 3.289 1.00 22.03 H new ATOM 0 HE2 LYS A 7 5.637 -8.526 1.625 1.00 43.21 H new ATOM 0 HE3 LYS A 7 4.410 -8.719 2.861 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 6.162 -7.605 3.870 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 6.305 -9.203 4.426 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 7.341 -8.632 3.207 1.00 62.12 H new ATOM 145 N TRP A 8 9.260 -14.206 2.001 1.00 25.42 N ATOM 146 CA TRP A 8 9.401 -15.401 1.171 1.00 1.54 C ATOM 147 C TRP A 8 8.061 -15.784 0.527 1.00 22.23 C ATOM 148 O TRP A 8 6.990 -15.435 1.028 1.00 32.13 O ATOM 149 CB TRP A 8 9.893 -16.576 2.048 1.00 54.32 C ATOM 150 CG TRP A 8 10.870 -17.492 1.370 1.00 71.22 C ATOM 151 CD1 TRP A 8 10.572 -18.636 0.715 1.00 54.22 C ATOM 152 CD2 TRP A 8 12.321 -17.352 1.284 1.00 43.22 C ATOM 153 NE1 TRP A 8 11.730 -19.202 0.218 1.00 53.12 N ATOM 154 CE2 TRP A 8 12.842 -18.454 0.539 1.00 61.44 C ATOM 155 CE3 TRP A 8 13.253 -16.401 1.761 1.00 22.23 C ATOM 156 CZ2 TRP A 8 14.215 -18.601 0.278 1.00 23.22 C ATOM 157 CZ3 TRP A 8 14.632 -16.535 1.502 1.00 24.30 C ATOM 158 CH2 TRP A 8 15.113 -17.632 0.762 1.00 71.34 C ATOM 0 H TRP A 8 9.152 -14.409 2.995 1.00 25.42 H new ATOM 0 HA TRP A 8 10.121 -15.189 0.380 1.00 1.54 H new ATOM 0 HB2 TRP A 8 10.357 -16.172 2.948 1.00 54.32 H new ATOM 0 HB3 TRP A 8 9.030 -17.159 2.369 1.00 54.32 H new ATOM 0 HD1 TRP A 8 9.579 -19.045 0.598 1.00 54.22 H new ATOM 0 HE1 TRP A 8 11.758 -20.068 -0.321 1.00 53.12 H new ATOM 0 HE3 TRP A 8 12.901 -15.556 2.335 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 14.576 -19.447 -0.287 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 15.323 -15.793 1.873 1.00 24.30 H new ATOM 0 HH2 TRP A 8 16.171 -17.730 0.566 1.00 71.34 H new ATOM 169 N THR A 9 8.136 -16.532 -0.573 1.00 25.21 N ATOM 170 CA THR A 9 7.012 -17.134 -1.279 1.00 12.20 C ATOM 171 C THR A 9 6.414 -18.327 -0.488 1.00 41.15 C ATOM 172 O THR A 9 7.109 -18.920 0.345 1.00 51.33 O ATOM 173 CB THR A 9 7.551 -17.597 -2.657 1.00 24.02 C ATOM 174 OG1 THR A 9 8.757 -18.378 -2.427 1.00 31.33 O ATOM 175 CG2 THR A 9 7.708 -16.408 -3.630 1.00 64.25 C ATOM 0 H THR A 9 9.030 -16.744 -1.017 1.00 25.21 H new ATOM 0 HA THR A 9 6.203 -16.412 -1.395 1.00 12.20 H new ATOM 0 HB THR A 9 6.839 -18.247 -3.166 1.00 24.02 H new ATOM 0 HG1 THR A 9 9.117 -18.684 -3.285 1.00 31.33 H new ATOM 0 HG21 THR A 9 8.088 -16.768 -4.586 1.00 64.25 H new ATOM 0 HG22 THR A 9 6.740 -15.931 -3.781 1.00 64.25 H new ATOM 0 HG23 THR A 9 8.408 -15.685 -3.211 1.00 64.25 H new