USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 TRP N :NH3+ -165:sc= 0 (180deg=-0.0559) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 75:sc= 0.0697 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.097 -0.144 -0.250 1.00 33.42 N ATOM 2 CA TRP A 1 1.896 -0.108 -1.470 1.00 33.34 C ATOM 3 C TRP A 1 2.914 1.026 -1.420 1.00 73.31 C ATOM 4 O TRP A 1 2.596 2.142 -1.009 1.00 33.34 O ATOM 5 CB TRP A 1 0.991 0.055 -2.692 1.00 13.22 C ATOM 6 CG TRP A 1 1.680 -0.252 -3.987 1.00 21.03 C ATOM 7 CD1 TRP A 1 2.841 -0.953 -4.151 1.00 54.01 C ATOM 8 CD2 TRP A 1 1.253 0.133 -5.298 1.00 14.54 C ATOM 9 NE1 TRP A 1 3.160 -1.026 -5.485 1.00 63.45 N ATOM 10 CE2 TRP A 1 2.202 -0.369 -6.210 1.00 14.44 C ATOM 11 CE3 TRP A 1 0.160 0.852 -5.790 1.00 32.20 C ATOM 12 CZ2 TRP A 1 2.089 -0.173 -7.583 1.00 42.25 C ATOM 13 CZ3 TRP A 1 0.050 1.046 -7.154 1.00 31.52 C ATOM 14 CH2 TRP A 1 1.009 0.534 -8.038 1.00 3.31 C ATOM 0 H1 TRP A 1 0.597 -1.054 -0.189 1.00 33.42 H new ATOM 0 H2 TRP A 1 1.719 -0.035 0.576 1.00 33.42 H new ATOM 0 H3 TRP A 1 0.404 0.631 -0.266 1.00 33.42 H new ATOM 0 HA TRP A 1 2.435 -1.052 -1.550 1.00 33.34 H new ATOM 0 HB2 TRP A 1 0.126 -0.600 -2.585 1.00 13.22 H new ATOM 0 HB3 TRP A 1 0.615 1.077 -2.723 1.00 13.22 H new ATOM 0 HD1 TRP A 1 3.422 -1.386 -3.350 1.00 54.01 H new ATOM 0 HE1 TRP A 1 3.979 -1.494 -5.873 1.00 63.45 H new ATOM 0 HE3 TRP A 1 -0.585 1.249 -5.116 1.00 32.20 H new ATOM 0 HZ2 TRP A 1 2.828 -0.565 -8.266 1.00 42.25 H new ATOM 0 HZ3 TRP A 1 -0.789 1.602 -7.545 1.00 31.52 H new ATOM 0 HH2 TRP A 1 0.894 0.700 -9.099 1.00 3.31 H new ATOM 25 N LYS A 2 4.139 0.734 -1.842 1.00 23.40 N ATOM 26 CA LYS A 2 5.205 1.729 -1.847 1.00 54.04 C ATOM 27 C LYS A 2 4.755 3.004 -2.554 1.00 35.22 C ATOM 28 O LYS A 2 4.947 4.109 -2.045 1.00 20.13 O ATOM 29 CB LYS A 2 6.452 1.167 -2.533 1.00 3.04 C ATOM 30 CG LYS A 2 6.861 -0.204 -2.023 1.00 34.31 C ATOM 31 CD LYS A 2 6.776 -0.284 -0.508 1.00 33.11 C ATOM 32 CE LYS A 2 7.336 -1.599 0.013 1.00 14.22 C ATOM 33 NZ LYS A 2 7.944 -1.446 1.364 1.00 40.02 N ATOM 0 H LYS A 2 4.419 -0.185 -2.185 1.00 23.40 H new ATOM 0 HA LYS A 2 5.445 1.973 -0.812 1.00 54.04 H new ATOM 0 HB2 LYS A 2 6.270 1.107 -3.606 1.00 3.04 H new ATOM 0 HB3 LYS A 2 7.280 1.861 -2.388 1.00 3.04 H new ATOM 0 HG2 LYS A 2 6.217 -0.964 -2.465 1.00 34.31 H new ATOM 0 HG3 LYS A 2 7.880 -0.423 -2.343 1.00 34.31 H new ATOM 0 HD2 LYS A 2 7.326 0.547 -0.067 1.00 33.11 H new ATOM 0 HD3 LYS A 2 5.737 -0.180 -0.195 1.00 33.11 H new ATOM 0 HE2 LYS A 2 6.539 -2.342 0.055 1.00 14.22 H new ATOM 0 HE3 LYS A 2 8.086 -1.975 -0.682 1.00 14.22 H new ATOM 0 HZ1 LYS A 2 8.314 -2.364 1.684 1.00 40.02 H new ATOM 0 HZ2 LYS A 2 8.721 -0.756 1.319 1.00 40.02 H new ATOM 0 HZ3 LYS A 2 7.222 -1.111 2.034 1.00 40.02 H new ATOM 47 N LEU A 3 4.153 2.844 -3.727 1.00 64.45 N ATOM 48 CA LEU A 3 3.674 3.982 -4.503 1.00 50.24 C ATOM 49 C LEU A 3 2.548 4.704 -3.771 1.00 54.52 C ATOM 50 O LEU A 3 2.233 5.856 -4.075 1.00 72.25 O ATOM 51 CB LEU A 3 3.190 3.520 -5.879 1.00 35.44 C ATOM 52 CG LEU A 3 4.272 3.325 -6.941 1.00 52.52 C ATOM 53 CD1 LEU A 3 5.574 2.872 -6.300 1.00 70.50 C ATOM 54 CD2 LEU A 3 3.815 2.324 -7.991 1.00 74.43 C ATOM 0 H LEU A 3 3.985 1.937 -4.162 1.00 64.45 H new ATOM 0 HA LEU A 3 4.504 4.677 -4.632 1.00 50.24 H new ATOM 0 HB2 LEU A 3 2.656 2.578 -5.756 1.00 35.44 H new ATOM 0 HB3 LEU A 3 2.470 4.249 -6.252 1.00 35.44 H new ATOM 0 HG LEU A 3 4.447 4.282 -7.433 1.00 52.52 H new ATOM 0 HD11 LEU A 3 6.332 2.738 -7.072 1.00 70.50 H new ATOM 0 HD12 LEU A 3 5.910 3.625 -5.587 1.00 70.50 H new ATOM 0 HD13 LEU A 3 5.414 1.927 -5.781 1.00 70.50 H new ATOM 0 HD21 LEU A 3 4.598 2.198 -8.739 1.00 74.43 H new ATOM 0 HD22 LEU A 3 3.610 1.365 -7.515 1.00 74.43 H new ATOM 0 HD23 LEU A 3 2.909 2.691 -8.473 1.00 74.43 H new ATOM 66 N LEU A 4 1.945 4.022 -2.804 1.00 10.23 N ATOM 67 CA LEU A 4 0.854 4.599 -2.025 1.00 44.34 C ATOM 68 C LEU A 4 1.357 5.109 -0.678 1.00 70.14 C ATOM 69 O LEU A 4 0.773 6.019 -0.091 1.00 1.51 O ATOM 70 CB LEU A 4 -0.250 3.563 -1.812 1.00 30.24 C ATOM 71 CG LEU A 4 -1.239 3.859 -0.684 1.00 20.34 C ATOM 72 CD1 LEU A 4 -2.556 3.139 -0.926 1.00 74.31 C ATOM 73 CD2 LEU A 4 -0.650 3.458 0.661 1.00 23.10 C ATOM 0 H LEU A 4 2.193 3.068 -2.540 1.00 10.23 H new ATOM 0 HA LEU A 4 0.448 5.443 -2.583 1.00 44.34 H new ATOM 0 HB2 LEU A 4 -0.810 3.461 -2.742 1.00 30.24 H new ATOM 0 HB3 LEU A 4 0.218 2.598 -1.615 1.00 30.24 H new ATOM 0 HG LEU A 4 -1.432 4.932 -0.669 1.00 20.34 H new ATOM 0 HD11 LEU A 4 -3.247 3.362 -0.113 1.00 74.31 H new ATOM 0 HD12 LEU A 4 -2.986 3.474 -1.870 1.00 74.31 H new ATOM 0 HD13 LEU A 4 -2.380 2.064 -0.969 1.00 74.31 H new ATOM 0 HD21 LEU A 4 -1.368 3.676 1.452 1.00 23.10 H new ATOM 0 HD22 LEU A 4 -0.427 2.391 0.657 1.00 23.10 H new ATOM 0 HD23 LEU A 4 0.267 4.020 0.839 1.00 23.10 H new ATOM 85 N SER A 5 2.445 4.517 -0.196 1.00 34.42 N ATOM 86 CA SER A 5 3.025 4.909 1.083 1.00 44.32 C ATOM 87 C SER A 5 4.020 6.052 0.900 1.00 61.43 C ATOM 88 O SER A 5 4.269 6.828 1.822 1.00 12.31 O ATOM 89 CB SER A 5 3.719 3.715 1.741 1.00 73.34 C ATOM 90 OG SER A 5 2.785 2.699 2.067 1.00 44.43 O ATOM 0 H SER A 5 2.942 3.764 -0.672 1.00 34.42 H new ATOM 0 HA SER A 5 2.218 5.252 1.730 1.00 44.32 H new ATOM 0 HB2 SER A 5 4.477 3.314 1.068 1.00 73.34 H new ATOM 0 HB3 SER A 5 4.235 4.042 2.644 1.00 73.34 H new ATOM 0 HG SER A 5 2.513 2.231 1.250 1.00 44.43 H new ATOM 96 N LYS A 6 4.587 6.148 -0.298 1.00 70.41 N ATOM 97 CA LYS A 6 5.554 7.194 -0.606 1.00 1.52 C ATOM 98 C LYS A 6 4.978 8.574 -0.303 1.00 33.24 C ATOM 99 O LYS A 6 5.718 9.538 -0.110 1.00 63.43 O ATOM 100 CB LYS A 6 5.971 7.116 -2.076 1.00 40.11 C ATOM 101 CG LYS A 6 7.475 7.161 -2.285 1.00 52.42 C ATOM 102 CD LYS A 6 8.018 5.811 -2.723 1.00 11.44 C ATOM 103 CE LYS A 6 9.433 5.588 -2.212 1.00 43.25 C ATOM 104 NZ LYS A 6 10.240 4.767 -3.157 1.00 43.10 N ATOM 0 H LYS A 6 4.393 5.513 -1.072 1.00 70.41 H new ATOM 0 HA LYS A 6 6.431 7.039 0.023 1.00 1.52 H new ATOM 0 HB2 LYS A 6 5.580 6.194 -2.507 1.00 40.11 H new ATOM 0 HB3 LYS A 6 5.512 7.942 -2.619 1.00 40.11 H new ATOM 0 HG2 LYS A 6 7.716 7.912 -3.037 1.00 52.42 H new ATOM 0 HG3 LYS A 6 7.963 7.468 -1.360 1.00 52.42 H new ATOM 0 HD2 LYS A 6 7.367 5.018 -2.353 1.00 11.44 H new ATOM 0 HD3 LYS A 6 8.009 5.749 -3.811 1.00 11.44 H new ATOM 0 HE2 LYS A 6 9.920 6.551 -2.060 1.00 43.25 H new ATOM 0 HE3 LYS A 6 9.395 5.093 -1.242 1.00 43.25 H new ATOM 0 HZ1 LYS A 6 11.198 4.637 -2.773 1.00 43.10 H new ATOM 0 HZ2 LYS A 6 9.789 3.839 -3.283 1.00 43.10 H new ATOM 0 HZ3 LYS A 6 10.298 5.251 -4.076 1.00 43.10 H new ATOM 118 N ALA A 7 3.652 8.660 -0.260 1.00 62.03 N ATOM 119 CA ALA A 7 2.977 9.920 0.023 1.00 3.41 C ATOM 120 C ALA A 7 3.250 10.380 1.451 1.00 11.22 C ATOM 121 O ALA A 7 3.148 11.567 1.760 1.00 2.03 O ATOM 122 CB ALA A 7 1.480 9.782 -0.212 1.00 45.23 C ATOM 0 H ALA A 7 3.024 7.872 -0.418 1.00 62.03 H new ATOM 0 HA ALA A 7 3.372 10.676 -0.656 1.00 3.41 H new ATOM 0 HB1 ALA A 7 0.989 10.731 0.003 1.00 45.23 H new ATOM 0 HB2 ALA A 7 1.299 9.507 -1.251 1.00 45.23 H new ATOM 0 HB3 ALA A 7 1.079 9.009 0.443 1.00 45.23 H new ATOM 128 N GLN A 8 3.596 9.433 2.317 1.00 34.11 N ATOM 129 CA GLN A 8 3.881 9.742 3.713 1.00 1.01 C ATOM 130 C GLN A 8 5.359 9.533 4.026 1.00 61.33 C ATOM 131 O GLN A 8 5.812 9.805 5.137 1.00 43.53 O ATOM 132 CB GLN A 8 3.024 8.873 4.635 1.00 25.15 C ATOM 133 CG GLN A 8 1.595 8.697 4.150 1.00 33.43 C ATOM 134 CD GLN A 8 0.778 7.795 5.055 1.00 3.02 C ATOM 135 OE1 GLN A 8 0.755 6.576 4.880 1.00 42.53 O ATOM 136 NE2 GLN A 8 0.102 8.390 6.031 1.00 45.50 N ATOM 0 H GLN A 8 3.686 8.446 2.077 1.00 34.11 H new ATOM 0 HA GLN A 8 3.637 10.791 3.884 1.00 1.01 H new ATOM 0 HB2 GLN A 8 3.489 7.892 4.732 1.00 25.15 H new ATOM 0 HB3 GLN A 8 3.009 9.318 5.630 1.00 25.15 H new ATOM 0 HG2 GLN A 8 1.114 9.673 4.086 1.00 33.43 H new ATOM 0 HG3 GLN A 8 1.606 8.281 3.143 1.00 33.43 H new ATOM 0 HE21 GLN A 8 0.149 9.403 6.140 1.00 45.50 H new ATOM 0 HE22 GLN A 8 -0.464 7.834 6.672 1.00 45.50 H new