USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=4 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 Set 1.1: A 7 LYS NZ :NH3+ -170:sc= 1.19 (180deg=0) USER MOD Set 1.2: A 9 THR OG1 : rot -165:sc= 1.12 USER MOD Single : A 1 ILE N :NH3+ -135:sc= 0.0171 (180deg=-0.317) USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= 1.23 (180deg=1.18) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 6.852 2.323 -6.289 1.00 33.32 N1+ ATOM 2 CA ILE A 1 7.612 1.209 -5.694 1.00 54.53 C ATOM 3 C ILE A 1 7.326 1.240 -4.186 1.00 61.11 C ATOM 4 O ILE A 1 7.091 2.328 -3.668 1.00 5.25 O ATOM 5 CB ILE A 1 9.130 1.342 -6.026 1.00 40.12 C ATOM 6 CG1 ILE A 1 9.421 1.417 -7.545 1.00 32.11 C ATOM 7 CG2 ILE A 1 10.014 0.260 -5.369 1.00 24.31 C ATOM 8 CD1 ILE A 1 9.047 0.157 -8.344 1.00 34.13 C ATOM 0 H1 ILE A 1 6.371 1.994 -7.151 1.00 33.32 H new ATOM 0 H2 ILE A 1 6.145 2.664 -5.607 1.00 33.32 H new ATOM 0 H3 ILE A 1 7.503 3.098 -6.530 1.00 33.32 H new ATOM 0 HA ILE A 1 7.308 0.245 -6.103 1.00 54.53 H new ATOM 0 HB ILE A 1 9.406 2.298 -5.582 1.00 40.12 H new ATOM 0 HG12 ILE A 1 8.880 2.266 -7.961 1.00 32.11 H new ATOM 0 HG13 ILE A 1 10.483 1.616 -7.686 1.00 32.11 H new ATOM 0 HG21 ILE A 1 11.055 0.422 -5.648 1.00 24.31 H new ATOM 0 HG22 ILE A 1 9.916 0.319 -4.285 1.00 24.31 H new ATOM 0 HG23 ILE A 1 9.696 -0.726 -5.709 1.00 24.31 H new ATOM 0 HD11 ILE A 1 9.289 0.308 -9.396 1.00 34.13 H new ATOM 0 HD12 ILE A 1 9.608 -0.696 -7.962 1.00 34.13 H new ATOM 0 HD13 ILE A 1 7.979 -0.035 -8.241 1.00 34.13 H new ATOM 20 N LEU A 2 7.313 0.089 -3.503 1.00 33.43 N ATOM 21 CA LEU A 2 7.057 -0.012 -2.061 1.00 2.13 C ATOM 22 C LEU A 2 8.394 0.138 -1.288 1.00 60.11 C ATOM 23 O LEU A 2 9.427 -0.322 -1.799 1.00 73.45 O ATOM 24 CB LEU A 2 6.473 -1.411 -1.751 1.00 31.44 C ATOM 25 CG LEU A 2 4.981 -1.610 -2.116 1.00 63.14 C ATOM 26 CD1 LEU A 2 4.718 -1.728 -3.627 1.00 3.41 C ATOM 27 CD2 LEU A 2 4.415 -2.842 -1.393 1.00 0.33 C ATOM 0 H LEU A 2 7.483 -0.814 -3.945 1.00 33.43 H new ATOM 0 HA LEU A 2 6.360 0.770 -1.761 1.00 2.13 H new ATOM 0 HB2 LEU A 2 7.062 -2.157 -2.285 1.00 31.44 H new ATOM 0 HB3 LEU A 2 6.597 -1.609 -0.686 1.00 31.44 H new ATOM 0 HG LEU A 2 4.470 -0.706 -1.783 1.00 63.14 H new ATOM 0 HD11 LEU A 2 3.651 -1.865 -3.801 1.00 3.41 H new ATOM 0 HD12 LEU A 2 5.053 -0.819 -4.127 1.00 3.41 H new ATOM 0 HD13 LEU A 2 5.264 -2.583 -4.026 1.00 3.41 H new ATOM 0 HD21 LEU A 2 3.366 -2.970 -1.659 1.00 0.33 H new ATOM 0 HD22 LEU A 2 4.975 -3.728 -1.691 1.00 0.33 H new ATOM 0 HD23 LEU A 2 4.502 -2.703 -0.315 1.00 0.33 H new ATOM 39 N PRO A 3 8.392 0.753 -0.078 1.00 60.51 N ATOM 40 CA PRO A 3 9.605 1.036 0.705 1.00 64.32 C ATOM 41 C PRO A 3 10.247 -0.249 1.254 1.00 50.42 C ATOM 42 O PRO A 3 11.304 -0.649 0.764 1.00 30.13 O ATOM 43 CB PRO A 3 9.160 2.012 1.806 1.00 71.00 C ATOM 44 CG PRO A 3 7.670 1.756 1.985 1.00 44.34 C ATOM 45 CD PRO A 3 7.198 1.241 0.623 1.00 55.53 C ATOM 0 HA PRO A 3 10.391 1.480 0.094 1.00 64.32 H new ATOM 0 HB2 PRO A 3 9.705 1.835 2.733 1.00 71.00 H new ATOM 0 HB3 PRO A 3 9.350 3.046 1.517 1.00 71.00 H new ATOM 0 HG2 PRO A 3 7.486 1.024 2.771 1.00 44.34 H new ATOM 0 HG3 PRO A 3 7.143 2.667 2.268 1.00 44.34 H new ATOM 0 HD2 PRO A 3 6.466 0.442 0.743 1.00 55.53 H new ATOM 0 HD3 PRO A 3 6.713 2.035 0.055 1.00 55.53 H new ATOM 53 N TRP A 4 9.573 -0.938 2.182 1.00 61.53 N ATOM 54 CA TRP A 4 9.842 -2.333 2.531 1.00 71.12 C ATOM 55 C TRP A 4 8.942 -3.215 1.641 1.00 64.35 C ATOM 56 O TRP A 4 7.988 -2.728 1.034 1.00 13.23 O ATOM 57 CB TRP A 4 9.494 -2.588 4.011 1.00 13.51 C ATOM 58 CG TRP A 4 9.964 -3.922 4.513 1.00 61.30 C ATOM 59 CD1 TRP A 4 11.261 -4.286 4.639 1.00 14.13 C ATOM 60 CD2 TRP A 4 9.180 -5.096 4.889 1.00 23.02 C ATOM 61 NE1 TRP A 4 11.332 -5.602 5.039 1.00 1.42 N ATOM 62 CE2 TRP A 4 10.082 -6.155 5.213 1.00 73.44 C ATOM 63 CE3 TRP A 4 7.797 -5.381 4.991 1.00 74.22 C ATOM 64 CZ2 TRP A 4 9.641 -7.427 5.612 1.00 0.30 C ATOM 65 CZ3 TRP A 4 7.342 -6.652 5.402 1.00 24.13 C ATOM 66 CH2 TRP A 4 8.260 -7.673 5.710 1.00 33.03 C ATOM 0 H TRP A 4 8.809 -0.530 2.721 1.00 61.53 H new ATOM 0 HA TRP A 4 10.896 -2.563 2.377 1.00 71.12 H new ATOM 0 HB2 TRP A 4 9.938 -1.802 4.621 1.00 13.51 H new ATOM 0 HB3 TRP A 4 8.414 -2.520 4.139 1.00 13.51 H new ATOM 0 HD1 TRP A 4 12.110 -3.644 4.454 1.00 14.13 H new ATOM 0 HE1 TRP A 4 12.206 -6.107 5.189 1.00 1.42 H new ATOM 0 HE3 TRP A 4 7.078 -4.612 4.750 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 10.353 -8.206 5.841 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 6.282 -6.842 5.481 1.00 24.13 H new ATOM 0 HH2 TRP A 4 7.904 -8.644 6.021 1.00 33.03 H new ATOM 77 N LYS A 5 9.291 -4.495 1.483 1.00 51.43 N ATOM 78 CA LYS A 5 8.560 -5.475 0.697 1.00 30.10 C ATOM 79 C LYS A 5 8.789 -6.852 1.325 1.00 34.24 C ATOM 80 O LYS A 5 9.931 -7.176 1.635 1.00 4.12 O ATOM 81 CB LYS A 5 8.903 -5.376 -0.817 1.00 53.45 C ATOM 82 CG LYS A 5 10.394 -5.572 -1.202 1.00 74.44 C ATOM 83 CD LYS A 5 11.066 -4.357 -1.878 1.00 32.22 C ATOM 84 CE LYS A 5 11.175 -3.163 -0.921 1.00 71.12 C ATOM 85 NZ LYS A 5 11.925 -2.017 -1.457 1.00 60.44 N1+ ATOM 0 H LYS A 5 10.126 -4.886 1.920 1.00 51.43 H new ATOM 0 HA LYS A 5 7.489 -5.277 0.724 1.00 30.10 H new ATOM 0 HB2 LYS A 5 8.312 -6.120 -1.350 1.00 53.45 H new ATOM 0 HB3 LYS A 5 8.583 -4.398 -1.176 1.00 53.45 H new ATOM 0 HG2 LYS A 5 10.955 -5.822 -0.301 1.00 74.44 H new ATOM 0 HG3 LYS A 5 10.470 -6.428 -1.873 1.00 74.44 H new ATOM 0 HD2 LYS A 5 12.061 -4.638 -2.224 1.00 32.22 H new ATOM 0 HD3 LYS A 5 10.492 -4.067 -2.758 1.00 32.22 H new ATOM 0 HE2 LYS A 5 10.170 -2.832 -0.657 1.00 71.12 H new ATOM 0 HE3 LYS A 5 11.653 -3.495 0.001 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 11.795 -1.195 -0.834 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 12.936 -2.257 -1.508 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 11.575 -1.788 -2.409 1.00 60.44 H new ATOM 99 N TRP A 6 7.720 -7.635 1.506 1.00 10.01 N ATOM 100 CA TRP A 6 7.781 -8.995 2.049 1.00 33.32 C ATOM 101 C TRP A 6 8.115 -9.940 0.879 1.00 41.55 C ATOM 102 O TRP A 6 9.211 -10.485 0.811 1.00 40.21 O ATOM 103 CB TRP A 6 6.397 -9.345 2.670 1.00 33.41 C ATOM 104 CG TRP A 6 6.369 -10.175 3.923 1.00 50.45 C ATOM 105 CD1 TRP A 6 5.626 -9.864 5.011 1.00 1.12 C ATOM 106 CD2 TRP A 6 7.060 -11.425 4.264 1.00 13.01 C ATOM 107 NE1 TRP A 6 5.817 -10.809 5.994 1.00 44.55 N ATOM 108 CE2 TRP A 6 6.694 -11.790 5.597 1.00 71.24 C ATOM 109 CE3 TRP A 6 7.958 -12.296 3.599 1.00 75.32 C ATOM 110 CZ2 TRP A 6 7.195 -12.937 6.238 1.00 60.34 C ATOM 111 CZ3 TRP A 6 8.465 -13.451 4.228 1.00 34.45 C ATOM 112 CH2 TRP A 6 8.087 -13.771 5.545 1.00 61.53 C ATOM 0 H TRP A 6 6.773 -7.336 1.275 1.00 10.01 H new ATOM 0 HA TRP A 6 8.540 -9.090 2.826 1.00 33.32 H new ATOM 0 HB2 TRP A 6 5.880 -8.409 2.880 1.00 33.41 H new ATOM 0 HB3 TRP A 6 5.815 -9.868 1.911 1.00 33.41 H new ATOM 0 HD1 TRP A 6 4.980 -9.003 5.095 1.00 1.12 H new ATOM 0 HE1 TRP A 6 5.362 -10.784 6.907 1.00 44.55 H new ATOM 0 HE3 TRP A 6 8.261 -12.070 2.587 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 6.898 -13.173 7.249 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 9.149 -14.095 3.695 1.00 34.45 H new ATOM 0 HH2 TRP A 6 8.482 -14.656 6.022 1.00 61.53 H new ATOM 123 N LYS A 7 7.169 -10.104 -0.060 1.00 5.03 N ATOM 124 CA LYS A 7 7.178 -11.025 -1.198 1.00 10.53 C ATOM 125 C LYS A 7 7.242 -12.483 -0.695 1.00 73.35 C ATOM 126 O LYS A 7 8.298 -13.115 -0.715 1.00 14.52 O ATOM 127 CB LYS A 7 8.290 -10.690 -2.235 1.00 64.53 C ATOM 128 CG LYS A 7 7.999 -11.114 -3.705 1.00 45.51 C ATOM 129 CD LYS A 7 7.356 -12.507 -3.875 1.00 22.03 C ATOM 130 CE LYS A 7 7.301 -13.068 -5.303 1.00 43.21 C ATOM 131 NZ LYS A 7 8.512 -13.840 -5.624 1.00 62.12 N1+ ATOM 0 H LYS A 7 6.313 -9.550 -0.037 1.00 5.03 H new ATOM 0 HA LYS A 7 6.243 -10.900 -1.743 1.00 10.53 H new ATOM 0 HB2 LYS A 7 8.466 -9.614 -2.216 1.00 64.53 H new ATOM 0 HB3 LYS A 7 9.215 -11.170 -1.915 1.00 64.53 H new ATOM 0 HG2 LYS A 7 7.342 -10.371 -4.157 1.00 45.51 H new ATOM 0 HG3 LYS A 7 8.935 -11.093 -4.264 1.00 45.51 H new ATOM 0 HD2 LYS A 7 7.904 -13.214 -3.252 1.00 22.03 H new ATOM 0 HD3 LYS A 7 6.338 -12.462 -3.487 1.00 22.03 H new ATOM 0 HE2 LYS A 7 6.423 -13.704 -5.412 1.00 43.21 H new ATOM 0 HE3 LYS A 7 7.191 -12.249 -6.013 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 8.524 -14.061 -6.640 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 9.355 -13.281 -5.382 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 8.515 -14.725 -5.077 1.00 62.12 H new ATOM 145 N TRP A 8 6.092 -13.047 -0.307 1.00 25.42 N ATOM 146 CA TRP A 8 5.960 -14.479 -0.040 1.00 1.54 C ATOM 147 C TRP A 8 6.245 -15.289 -1.315 1.00 22.23 C ATOM 148 O TRP A 8 5.729 -14.970 -2.387 1.00 32.13 O ATOM 149 CB TRP A 8 4.559 -14.795 0.520 1.00 54.32 C ATOM 150 CG TRP A 8 4.539 -14.961 2.004 1.00 71.22 C ATOM 151 CD1 TRP A 8 4.863 -14.000 2.896 1.00 54.22 C ATOM 152 CD2 TRP A 8 4.250 -16.159 2.786 1.00 43.22 C ATOM 153 NE1 TRP A 8 4.813 -14.522 4.170 1.00 53.12 N ATOM 154 CE2 TRP A 8 4.438 -15.849 4.168 1.00 61.44 C ATOM 155 CE3 TRP A 8 3.857 -17.482 2.473 1.00 22.23 C ATOM 156 CZ2 TRP A 8 4.249 -16.800 5.183 1.00 23.22 C ATOM 157 CZ3 TRP A 8 3.657 -18.445 3.485 1.00 24.30 C ATOM 158 CH2 TRP A 8 3.855 -18.105 4.838 1.00 71.34 C ATOM 0 H TRP A 8 5.229 -12.521 -0.170 1.00 25.42 H new ATOM 0 HA TRP A 8 6.695 -14.766 0.713 1.00 1.54 H new ATOM 0 HB2 TRP A 8 3.875 -13.993 0.242 1.00 54.32 H new ATOM 0 HB3 TRP A 8 4.187 -15.707 0.054 1.00 54.32 H new ATOM 0 HD1 TRP A 8 5.121 -12.981 2.649 1.00 54.22 H new ATOM 0 HE1 TRP A 8 5.028 -13.991 5.014 1.00 53.12 H new ATOM 0 HE3 TRP A 8 3.707 -17.760 1.440 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 4.405 -16.532 6.218 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 3.351 -19.447 3.221 1.00 24.30 H new ATOM 0 HH2 TRP A 8 3.704 -18.846 5.609 1.00 71.34 H new ATOM 169 N THR A 9 7.111 -16.302 -1.210 1.00 25.21 N ATOM 170 CA THR A 9 7.632 -17.064 -2.343 1.00 12.20 C ATOM 171 C THR A 9 7.831 -18.541 -1.914 1.00 41.15 C ATOM 172 O THR A 9 8.966 -19.006 -1.854 1.00 51.33 O ATOM 173 CB THR A 9 8.832 -16.246 -2.951 1.00 24.02 C ATOM 174 OG1 THR A 9 8.858 -16.219 -4.395 1.00 31.33 O ATOM 175 CG2 THR A 9 10.255 -16.454 -2.402 1.00 64.25 C ATOM 0 H THR A 9 7.476 -16.620 -0.312 1.00 25.21 H new ATOM 0 HA THR A 9 6.954 -17.177 -3.189 1.00 12.20 H new ATOM 0 HB THR A 9 8.555 -15.268 -2.556 1.00 24.02 H new ATOM 0 HG1 THR A 9 9.736 -15.908 -4.701 1.00 31.33 H new ATOM 0 HG21 THR A 9 10.950 -15.809 -2.939 1.00 64.25 H new ATOM 0 HG22 THR A 9 10.275 -16.206 -1.341 1.00 64.25 H new ATOM 0 HG23 THR A 9 10.548 -17.495 -2.537 1.00 64.25 H new