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+ -168:sc= -0.226 (180deg=-0.469) USER MOD Single : A 5 LYS NZ :NH3+ 161:sc= 1.21 (180deg=1.07) 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 1.353 -2.234 2.549 1.00 33.32 N1+ ATOM 2 CA ILE A 1 2.751 -2.700 2.568 1.00 54.53 C ATOM 3 C ILE A 1 3.322 -2.359 1.185 1.00 61.11 C ATOM 4 O ILE A 1 2.532 -2.293 0.246 1.00 5.25 O ATOM 5 CB ILE A 1 2.822 -4.227 2.876 1.00 40.12 C ATOM 6 CG1 ILE A 1 1.996 -4.632 4.127 1.00 32.11 C ATOM 7 CG2 ILE A 1 4.274 -4.728 3.039 1.00 24.31 C ATOM 8 CD1 ILE A 1 0.557 -5.087 3.824 1.00 34.13 C ATOM 0 H1 ILE A 1 0.969 -2.249 3.515 1.00 33.32 H new ATOM 0 H2 ILE A 1 1.316 -1.264 2.176 1.00 33.32 H new ATOM 0 H3 ILE A 1 0.787 -2.860 1.942 1.00 33.32 H new ATOM 0 HA ILE A 1 3.333 -2.217 3.353 1.00 54.53 H new ATOM 0 HB ILE A 1 2.379 -4.708 2.004 1.00 40.12 H new ATOM 0 HG12 ILE A 1 2.517 -5.438 4.645 1.00 32.11 H new ATOM 0 HG13 ILE A 1 1.959 -3.785 4.812 1.00 32.11 H new ATOM 0 HG21 ILE A 1 4.268 -5.797 3.252 1.00 24.31 H new ATOM 0 HG22 ILE A 1 4.828 -4.545 2.118 1.00 24.31 H new ATOM 0 HG23 ILE A 1 4.752 -4.196 3.862 1.00 24.31 H new ATOM 0 HD11 ILE A 1 0.055 -5.350 4.755 1.00 34.13 H new ATOM 0 HD12 ILE A 1 0.015 -4.277 3.336 1.00 34.13 H new ATOM 0 HD13 ILE A 1 0.581 -5.956 3.166 1.00 34.13 H new ATOM 20 N LEU A 2 4.635 -2.143 1.050 1.00 33.43 N ATOM 21 CA LEU A 2 5.322 -1.927 -0.223 1.00 2.13 C ATOM 22 C LEU A 2 6.661 -2.681 -0.117 1.00 60.11 C ATOM 23 O LEU A 2 7.391 -2.429 0.845 1.00 73.45 O ATOM 24 CB LEU A 2 5.463 -0.407 -0.486 1.00 31.44 C ATOM 25 CG LEU A 2 5.672 0.006 -1.962 1.00 63.14 C ATOM 26 CD1 LEU A 2 5.435 1.516 -2.129 1.00 3.41 C ATOM 27 CD2 LEU A 2 7.058 -0.364 -2.517 1.00 0.33 C ATOM 0 H LEU A 2 5.267 -2.113 1.850 1.00 33.43 H new ATOM 0 HA LEU A 2 4.774 -2.312 -1.083 1.00 2.13 H new ATOM 0 HB2 LEU A 2 4.568 0.091 -0.113 1.00 31.44 H new ATOM 0 HB3 LEU A 2 6.304 -0.033 0.098 1.00 31.44 H new ATOM 0 HG LEU A 2 4.942 -0.560 -2.540 1.00 63.14 H new ATOM 0 HD11 LEU A 2 5.585 1.795 -3.172 1.00 3.41 H new ATOM 0 HD12 LEU A 2 4.415 1.759 -1.832 1.00 3.41 H new ATOM 0 HD13 LEU A 2 6.137 2.066 -1.502 1.00 3.41 H new ATOM 0 HD21 LEU A 2 7.131 -0.044 -3.556 1.00 0.33 H new ATOM 0 HD22 LEU A 2 7.830 0.133 -1.929 1.00 0.33 H new ATOM 0 HD23 LEU A 2 7.197 -1.444 -2.460 1.00 0.33 H new ATOM 39 N PRO A 3 6.992 -3.627 -1.023 1.00 60.51 N ATOM 40 CA PRO A 3 8.273 -4.341 -0.984 1.00 64.32 C ATOM 41 C PRO A 3 9.395 -3.474 -1.591 1.00 50.42 C ATOM 42 O PRO A 3 9.729 -3.605 -2.766 1.00 30.13 O ATOM 43 CB PRO A 3 8.010 -5.618 -1.805 1.00 71.00 C ATOM 44 CG PRO A 3 6.953 -5.210 -2.821 1.00 44.34 C ATOM 45 CD PRO A 3 6.129 -4.147 -2.090 1.00 55.53 C ATOM 0 HA PRO A 3 8.609 -4.574 0.026 1.00 64.32 H new ATOM 0 HB2 PRO A 3 8.918 -5.968 -2.296 1.00 71.00 H new ATOM 0 HB3 PRO A 3 7.657 -6.431 -1.171 1.00 71.00 H new ATOM 0 HG2 PRO A 3 7.405 -4.810 -3.729 1.00 44.34 H new ATOM 0 HG3 PRO A 3 6.337 -6.058 -3.119 1.00 44.34 H new ATOM 0 HD2 PRO A 3 5.828 -3.351 -2.771 1.00 55.53 H new ATOM 0 HD3 PRO A 3 5.216 -4.577 -1.678 1.00 55.53 H new ATOM 53 N TRP A 4 10.016 -2.597 -0.788 1.00 61.53 N ATOM 54 CA TRP A 4 11.167 -1.761 -1.169 1.00 71.12 C ATOM 55 C TRP A 4 12.479 -2.585 -1.277 1.00 64.35 C ATOM 56 O TRP A 4 13.497 -2.253 -0.658 1.00 13.23 O ATOM 57 CB TRP A 4 11.324 -0.612 -0.145 1.00 13.51 C ATOM 58 CG TRP A 4 10.305 0.485 -0.209 1.00 61.30 C ATOM 59 CD1 TRP A 4 10.226 1.408 -1.195 1.00 14.13 C ATOM 60 CD2 TRP A 4 9.260 0.837 0.752 1.00 23.02 C ATOM 61 NE1 TRP A 4 9.209 2.297 -0.916 1.00 1.42 N ATOM 62 CE2 TRP A 4 8.590 2.008 0.280 1.00 73.44 C ATOM 63 CE3 TRP A 4 8.818 0.302 1.985 1.00 74.22 C ATOM 64 CZ2 TRP A 4 7.547 2.620 0.997 1.00 0.30 C ATOM 65 CZ3 TRP A 4 7.773 0.908 2.715 1.00 24.13 C ATOM 66 CH2 TRP A 4 7.140 2.066 2.224 1.00 33.03 C ATOM 0 H TRP A 4 9.722 -2.444 0.177 1.00 61.53 H new ATOM 0 HA TRP A 4 10.975 -1.347 -2.159 1.00 71.12 H new ATOM 0 HB2 TRP A 4 11.300 -1.042 0.856 1.00 13.51 H new ATOM 0 HB3 TRP A 4 12.311 -0.169 -0.278 1.00 13.51 H new ATOM 0 HD1 TRP A 4 10.862 1.443 -2.067 1.00 14.13 H new ATOM 0 HE1 TRP A 4 8.947 3.074 -1.522 1.00 1.42 H new ATOM 0 HE3 TRP A 4 9.290 -0.588 2.375 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 7.064 3.505 0.610 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 7.457 0.481 3.655 1.00 24.13 H new ATOM 0 HH2 TRP A 4 6.344 2.528 2.789 1.00 33.03 H new ATOM 77 N LYS A 5 12.423 -3.688 -2.030 1.00 51.43 N ATOM 78 CA LYS A 5 13.408 -4.691 -2.444 1.00 30.10 C ATOM 79 C LYS A 5 12.636 -6.007 -2.638 1.00 34.24 C ATOM 80 O LYS A 5 11.702 -6.300 -1.888 1.00 4.12 O ATOM 81 CB LYS A 5 14.589 -4.895 -1.456 1.00 53.45 C ATOM 82 CG LYS A 5 14.233 -5.257 0.007 1.00 74.44 C ATOM 83 CD LYS A 5 15.425 -5.182 0.986 1.00 32.22 C ATOM 84 CE LYS A 5 16.181 -3.835 1.028 1.00 71.12 C ATOM 85 NZ LYS A 5 15.292 -2.684 1.272 1.00 60.44 N1+ ATOM 0 H LYS A 5 11.520 -3.937 -2.433 1.00 51.43 H new ATOM 0 HA LYS A 5 13.886 -4.342 -3.359 1.00 30.10 H new ATOM 0 HB2 LYS A 5 15.229 -5.683 -1.853 1.00 53.45 H new ATOM 0 HB3 LYS A 5 15.181 -3.980 -1.443 1.00 53.45 H new ATOM 0 HG2 LYS A 5 13.449 -4.585 0.355 1.00 74.44 H new ATOM 0 HG3 LYS A 5 13.821 -6.266 0.030 1.00 74.44 H new ATOM 0 HD2 LYS A 5 15.061 -5.403 1.989 1.00 32.22 H new ATOM 0 HD3 LYS A 5 16.135 -5.967 0.724 1.00 32.22 H new ATOM 0 HE2 LYS A 5 16.939 -3.874 1.810 1.00 71.12 H new ATOM 0 HE3 LYS A 5 16.705 -3.689 0.083 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 15.854 -1.876 1.606 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 14.807 -2.427 0.389 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 14.587 -2.937 1.993 1.00 60.44 H new ATOM 99 N TRP A 6 13.015 -6.781 -3.660 1.00 10.01 N ATOM 100 CA TRP A 6 12.318 -7.987 -4.100 1.00 33.32 C ATOM 101 C TRP A 6 12.490 -9.158 -3.122 1.00 41.55 C ATOM 102 O TRP A 6 13.529 -9.313 -2.478 1.00 40.21 O ATOM 103 CB TRP A 6 12.876 -8.422 -5.470 1.00 33.41 C ATOM 104 CG TRP A 6 12.722 -7.425 -6.577 1.00 50.45 C ATOM 105 CD1 TRP A 6 13.736 -6.797 -7.215 1.00 1.12 C ATOM 106 CD2 TRP A 6 11.492 -6.936 -7.194 1.00 13.01 C ATOM 107 NE1 TRP A 6 13.218 -5.951 -8.174 1.00 44.55 N ATOM 108 CE2 TRP A 6 11.841 -5.996 -8.210 1.00 71.24 C ATOM 109 CE3 TRP A 6 10.112 -7.194 -7.006 1.00 75.32 C ATOM 110 CZ2 TRP A 6 10.875 -5.345 -8.998 1.00 60.34 C ATOM 111 CZ3 TRP A 6 9.134 -6.547 -7.790 1.00 34.45 C ATOM 112 CH2 TRP A 6 9.513 -5.624 -8.784 1.00 61.53 C ATOM 0 H TRP A 6 13.843 -6.576 -4.220 1.00 10.01 H new ATOM 0 HA TRP A 6 11.257 -7.742 -4.155 1.00 33.32 H new ATOM 0 HB2 TRP A 6 13.936 -8.650 -5.355 1.00 33.41 H new ATOM 0 HB3 TRP A 6 12.382 -9.347 -5.767 1.00 33.41 H new ATOM 0 HD1 TRP A 6 14.787 -6.936 -7.006 1.00 1.12 H new ATOM 0 HE1 TRP A 6 13.786 -5.363 -8.783 1.00 44.55 H new ATOM 0 HE3 TRP A 6 9.803 -7.899 -6.248 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 11.175 -4.639 -9.758 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 8.088 -6.761 -7.627 1.00 34.45 H new ATOM 0 HH2 TRP A 6 8.759 -5.131 -9.381 1.00 61.53 H new ATOM 123 N LYS A 7 11.474 -10.022 -3.072 1.00 5.03 N ATOM 124 CA LYS A 7 11.431 -11.261 -2.315 1.00 10.53 C ATOM 125 C LYS A 7 10.906 -12.358 -3.243 1.00 73.35 C ATOM 126 O LYS A 7 9.761 -12.786 -3.122 1.00 14.52 O ATOM 127 CB LYS A 7 10.633 -11.075 -1.000 1.00 64.53 C ATOM 128 CG LYS A 7 11.471 -10.543 0.183 1.00 45.51 C ATOM 129 CD LYS A 7 11.923 -11.625 1.186 1.00 22.03 C ATOM 130 CE LYS A 7 12.897 -12.667 0.607 1.00 43.21 C ATOM 131 NZ LYS A 7 13.317 -13.648 1.627 1.00 62.12 N1+ ATOM 0 H LYS A 7 10.612 -9.860 -3.592 1.00 5.03 H new ATOM 0 HA LYS A 7 12.422 -11.567 -1.981 1.00 10.53 H new ATOM 0 HB2 LYS A 7 9.808 -10.387 -1.184 1.00 64.53 H new ATOM 0 HB3 LYS A 7 10.193 -12.032 -0.717 1.00 64.53 H new ATOM 0 HG2 LYS A 7 12.354 -10.040 -0.211 1.00 45.51 H new ATOM 0 HG3 LYS A 7 10.888 -9.792 0.716 1.00 45.51 H new ATOM 0 HD2 LYS A 7 12.397 -11.137 2.038 1.00 22.03 H new ATOM 0 HD3 LYS A 7 11.041 -12.142 1.565 1.00 22.03 H new ATOM 0 HE2 LYS A 7 12.421 -13.187 -0.224 1.00 43.21 H new ATOM 0 HE3 LYS A 7 13.775 -12.161 0.206 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 13.972 -14.334 1.200 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 13.793 -13.154 2.408 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 12.482 -14.149 1.992 1.00 62.12 H new ATOM 145 N TRP A 8 11.748 -12.808 -4.180 1.00 25.42 N ATOM 146 CA TRP A 8 11.482 -13.951 -5.052 1.00 1.54 C ATOM 147 C TRP A 8 11.668 -15.221 -4.202 1.00 22.23 C ATOM 148 O TRP A 8 12.781 -15.711 -4.024 1.00 32.13 O ATOM 149 CB TRP A 8 12.482 -13.910 -6.227 1.00 54.32 C ATOM 150 CG TRP A 8 12.277 -14.936 -7.301 1.00 71.22 C ATOM 151 CD1 TRP A 8 11.372 -14.849 -8.303 1.00 54.22 C ATOM 152 CD2 TRP A 8 13.005 -16.184 -7.527 1.00 43.22 C ATOM 153 NE1 TRP A 8 11.486 -15.953 -9.124 1.00 53.12 N ATOM 154 CE2 TRP A 8 12.489 -16.801 -8.707 1.00 61.44 C ATOM 155 CE3 TRP A 8 14.062 -16.853 -6.867 1.00 22.23 C ATOM 156 CZ2 TRP A 8 13.003 -18.007 -9.214 1.00 23.22 C ATOM 157 CZ3 TRP A 8 14.586 -18.066 -7.362 1.00 24.30 C ATOM 158 CH2 TRP A 8 14.061 -18.640 -8.536 1.00 71.34 C ATOM 0 H TRP A 8 12.655 -12.375 -4.355 1.00 25.42 H new ATOM 0 HA TRP A 8 10.473 -13.933 -5.463 1.00 1.54 H new ATOM 0 HB2 TRP A 8 12.436 -12.921 -6.683 1.00 54.32 H new ATOM 0 HB3 TRP A 8 13.488 -14.029 -5.826 1.00 54.32 H new ATOM 0 HD1 TRP A 8 10.669 -14.041 -8.439 1.00 54.22 H new ATOM 0 HE1 TRP A 8 10.899 -16.121 -9.941 1.00 53.12 H new ATOM 0 HE3 TRP A 8 14.477 -16.427 -5.966 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 12.591 -18.442 -10.113 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 15.393 -18.556 -6.838 1.00 24.30 H new ATOM 0 HH2 TRP A 8 14.470 -19.565 -8.915 1.00 71.34 H new ATOM 169 N THR A 9 10.582 -15.669 -3.568 1.00 25.21 N ATOM 170 CA THR A 9 10.544 -16.805 -2.651 1.00 12.20 C ATOM 171 C THR A 9 9.128 -17.424 -2.666 1.00 41.15 C ATOM 172 O THR A 9 8.379 -17.262 -1.699 1.00 51.33 O ATOM 173 CB THR A 9 11.142 -16.368 -1.282 1.00 24.02 C ATOM 174 OG1 THR A 9 11.442 -17.555 -0.515 1.00 31.33 O ATOM 175 CG2 THR A 9 10.354 -15.273 -0.511 1.00 64.25 C ATOM 0 H THR A 9 9.669 -15.230 -3.686 1.00 25.21 H new ATOM 0 HA THR A 9 11.182 -17.635 -2.956 1.00 12.20 H new ATOM 0 HB THR A 9 12.068 -15.829 -1.482 1.00 24.02 H new ATOM 0 HG1 THR A 9 11.822 -17.298 0.351 1.00 31.33 H new ATOM 0 HG21 THR A 9 10.864 -15.050 0.426 1.00 64.25 H new ATOM 0 HG22 THR A 9 10.298 -14.369 -1.118 1.00 64.25 H new ATOM 0 HG23 THR A 9 9.346 -15.631 -0.300 1.00 64.25 H new