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+ -113:sc= 0.115 (180deg=-0.178) USER MOD Single : A 5 LYS NZ :NH3+ -165:sc= 1.08 (180deg=0.335) 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 4.878 1.851 -7.887 1.00 33.32 N1+ ATOM 2 CA ILE A 1 5.914 1.108 -7.145 1.00 54.53 C ATOM 3 C ILE A 1 5.486 -0.363 -7.071 1.00 61.11 C ATOM 4 O ILE A 1 4.323 -0.647 -7.352 1.00 5.25 O ATOM 5 CB ILE A 1 6.149 1.738 -5.743 1.00 40.12 C ATOM 6 CG1 ILE A 1 4.882 1.774 -4.849 1.00 32.11 C ATOM 7 CG2 ILE A 1 6.787 3.137 -5.874 1.00 24.31 C ATOM 8 CD1 ILE A 1 5.173 2.120 -3.382 1.00 34.13 C ATOM 0 H1 ILE A 1 5.270 2.184 -8.791 1.00 33.32 H new ATOM 0 H2 ILE A 1 4.067 1.226 -8.070 1.00 33.32 H new ATOM 0 H3 ILE A 1 4.566 2.668 -7.324 1.00 33.32 H new ATOM 0 HA ILE A 1 6.872 1.166 -7.661 1.00 54.53 H new ATOM 0 HB ILE A 1 6.847 1.078 -5.227 1.00 40.12 H new ATOM 0 HG12 ILE A 1 4.183 2.505 -5.254 1.00 32.11 H new ATOM 0 HG13 ILE A 1 4.389 0.803 -4.893 1.00 32.11 H new ATOM 0 HG21 ILE A 1 6.943 3.560 -4.882 1.00 24.31 H new ATOM 0 HG22 ILE A 1 7.745 3.053 -6.388 1.00 24.31 H new ATOM 0 HG23 ILE A 1 6.124 3.787 -6.445 1.00 24.31 H new ATOM 0 HD11 ILE A 1 4.240 2.127 -2.818 1.00 34.13 H new ATOM 0 HD12 ILE A 1 5.847 1.375 -2.959 1.00 34.13 H new ATOM 0 HD13 ILE A 1 5.638 3.104 -3.326 1.00 34.13 H new ATOM 20 N LEU A 2 6.390 -1.275 -6.699 1.00 33.43 N ATOM 21 CA LEU A 2 6.073 -2.676 -6.404 1.00 2.13 C ATOM 22 C LEU A 2 5.793 -2.795 -4.889 1.00 60.11 C ATOM 23 O LEU A 2 6.363 -2.016 -4.122 1.00 73.45 O ATOM 24 CB LEU A 2 7.313 -3.552 -6.720 1.00 31.44 C ATOM 25 CG LEU A 2 7.474 -3.956 -8.204 1.00 63.14 C ATOM 26 CD1 LEU A 2 7.811 -2.776 -9.132 1.00 3.41 C ATOM 27 CD2 LEU A 2 8.541 -5.053 -8.346 1.00 0.33 C ATOM 0 H LEU A 2 7.381 -1.056 -6.593 1.00 33.43 H new ATOM 0 HA LEU A 2 5.216 -2.998 -6.995 1.00 2.13 H new ATOM 0 HB2 LEU A 2 8.208 -3.013 -6.408 1.00 31.44 H new ATOM 0 HB3 LEU A 2 7.260 -4.459 -6.117 1.00 31.44 H new ATOM 0 HG LEU A 2 6.502 -4.334 -8.521 1.00 63.14 H new ATOM 0 HD11 LEU A 2 7.909 -3.135 -10.156 1.00 3.41 H new ATOM 0 HD12 LEU A 2 7.014 -2.035 -9.082 1.00 3.41 H new ATOM 0 HD13 LEU A 2 8.750 -2.321 -8.816 1.00 3.41 H new ATOM 0 HD21 LEU A 2 8.643 -5.327 -9.396 1.00 0.33 H new ATOM 0 HD22 LEU A 2 9.496 -4.682 -7.973 1.00 0.33 H new ATOM 0 HD23 LEU A 2 8.242 -5.929 -7.770 1.00 0.33 H new ATOM 39 N PRO A 3 4.953 -3.753 -4.440 1.00 60.51 N ATOM 40 CA PRO A 3 4.715 -3.999 -3.013 1.00 64.32 C ATOM 41 C PRO A 3 5.893 -4.753 -2.366 1.00 50.42 C ATOM 42 O PRO A 3 6.527 -5.602 -3.002 1.00 30.13 O ATOM 43 CB PRO A 3 3.427 -4.834 -2.979 1.00 71.00 C ATOM 44 CG PRO A 3 3.412 -5.580 -4.306 1.00 44.34 C ATOM 45 CD PRO A 3 4.139 -4.643 -5.274 1.00 55.53 C ATOM 0 HA PRO A 3 4.621 -3.073 -2.446 1.00 64.32 H new ATOM 0 HB2 PRO A 3 3.426 -5.526 -2.136 1.00 71.00 H new ATOM 0 HB3 PRO A 3 2.547 -4.200 -2.872 1.00 71.00 H new ATOM 0 HG2 PRO A 3 3.919 -6.542 -4.227 1.00 44.34 H new ATOM 0 HG3 PRO A 3 2.393 -5.782 -4.637 1.00 44.34 H new ATOM 0 HD2 PRO A 3 4.763 -5.206 -5.968 1.00 55.53 H new ATOM 0 HD3 PRO A 3 3.429 -4.074 -5.874 1.00 55.53 H new ATOM 53 N TRP A 4 6.142 -4.452 -1.087 1.00 61.53 N ATOM 54 CA TRP A 4 7.214 -4.929 -0.211 1.00 71.12 C ATOM 55 C TRP A 4 6.991 -6.400 0.208 1.00 64.35 C ATOM 56 O TRP A 4 6.698 -6.722 1.355 1.00 13.23 O ATOM 57 CB TRP A 4 7.283 -3.993 1.023 1.00 13.51 C ATOM 58 CG TRP A 4 5.976 -3.614 1.664 1.00 61.30 C ATOM 59 CD1 TRP A 4 5.461 -4.172 2.783 1.00 14.13 C ATOM 60 CD2 TRP A 4 5.000 -2.614 1.231 1.00 23.02 C ATOM 61 NE1 TRP A 4 4.229 -3.612 3.053 1.00 1.42 N ATOM 62 CE2 TRP A 4 3.888 -2.649 2.127 1.00 73.44 C ATOM 63 CE3 TRP A 4 4.938 -1.677 0.169 1.00 74.22 C ATOM 64 CZ2 TRP A 4 2.767 -1.816 1.968 1.00 0.30 C ATOM 65 CZ3 TRP A 4 3.817 -0.840 -0.002 1.00 24.13 C ATOM 66 CH2 TRP A 4 2.732 -0.910 0.892 1.00 33.03 C ATOM 0 H TRP A 4 5.534 -3.801 -0.590 1.00 61.53 H new ATOM 0 HA TRP A 4 8.163 -4.904 -0.746 1.00 71.12 H new ATOM 0 HB2 TRP A 4 7.905 -4.473 1.779 1.00 13.51 H new ATOM 0 HB3 TRP A 4 7.793 -3.077 0.726 1.00 13.51 H new ATOM 0 HD1 TRP A 4 5.940 -4.938 3.374 1.00 14.13 H new ATOM 0 HE1 TRP A 4 3.641 -3.878 3.843 1.00 1.42 H new ATOM 0 HE3 TRP A 4 5.765 -1.603 -0.522 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 1.942 -1.871 2.663 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 3.790 -0.140 -0.824 1.00 24.13 H new ATOM 0 HH2 TRP A 4 1.874 -0.269 0.752 1.00 33.03 H new ATOM 77 N LYS A 5 7.113 -7.311 -0.757 1.00 51.43 N ATOM 78 CA LYS A 5 6.919 -8.744 -0.596 1.00 30.10 C ATOM 79 C LYS A 5 7.826 -9.477 -1.582 1.00 34.24 C ATOM 80 O LYS A 5 7.733 -9.225 -2.787 1.00 4.12 O ATOM 81 CB LYS A 5 5.418 -9.134 -0.682 1.00 53.45 C ATOM 82 CG LYS A 5 4.573 -8.418 -1.769 1.00 74.44 C ATOM 83 CD LYS A 5 3.903 -9.320 -2.822 1.00 32.22 C ATOM 84 CE LYS A 5 4.846 -9.954 -3.862 1.00 71.12 C ATOM 85 NZ LYS A 5 5.722 -8.960 -4.516 1.00 60.44 N1+ ATOM 0 H LYS A 5 7.361 -7.055 -1.713 1.00 51.43 H new ATOM 0 HA LYS A 5 7.214 -9.057 0.405 1.00 30.10 H new ATOM 0 HB2 LYS A 5 5.355 -10.208 -0.855 1.00 53.45 H new ATOM 0 HB3 LYS A 5 4.960 -8.940 0.288 1.00 53.45 H new ATOM 0 HG2 LYS A 5 3.795 -7.839 -1.271 1.00 74.44 H new ATOM 0 HG3 LYS A 5 5.216 -7.707 -2.288 1.00 74.44 H new ATOM 0 HD2 LYS A 5 3.375 -10.120 -2.304 1.00 32.22 H new ATOM 0 HD3 LYS A 5 3.152 -8.733 -3.351 1.00 32.22 H new ATOM 0 HE2 LYS A 5 5.461 -10.711 -3.375 1.00 71.12 H new ATOM 0 HE3 LYS A 5 4.253 -10.465 -4.621 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 6.147 -9.379 -5.368 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 5.161 -8.126 -4.783 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 6.475 -8.675 -3.858 1.00 60.44 H new ATOM 99 N TRP A 6 8.674 -10.381 -1.084 1.00 10.01 N ATOM 100 CA TRP A 6 9.577 -11.229 -1.860 1.00 33.32 C ATOM 101 C TRP A 6 9.738 -12.571 -1.126 1.00 41.55 C ATOM 102 O TRP A 6 8.727 -13.252 -0.940 1.00 40.21 O ATOM 103 CB TRP A 6 10.850 -10.450 -2.283 1.00 33.41 C ATOM 104 CG TRP A 6 11.321 -10.717 -3.680 1.00 50.45 C ATOM 105 CD1 TRP A 6 10.695 -10.280 -4.797 1.00 1.12 C ATOM 106 CD2 TRP A 6 12.504 -11.439 -4.141 1.00 13.01 C ATOM 107 NE1 TRP A 6 11.389 -10.700 -5.911 1.00 44.55 N ATOM 108 CE2 TRP A 6 12.516 -11.416 -5.570 1.00 71.24 C ATOM 109 CE3 TRP A 6 13.579 -12.105 -3.506 1.00 75.32 C ATOM 110 CZ2 TRP A 6 13.531 -12.026 -6.326 1.00 60.34 C ATOM 111 CZ3 TRP A 6 14.598 -12.730 -4.254 1.00 34.45 C ATOM 112 CH2 TRP A 6 14.576 -12.690 -5.661 1.00 61.53 C ATOM 0 H TRP A 6 8.752 -10.548 -0.081 1.00 10.01 H new ATOM 0 HA TRP A 6 9.170 -11.506 -2.832 1.00 33.32 H new ATOM 0 HB2 TRP A 6 10.656 -9.383 -2.179 1.00 33.41 H new ATOM 0 HB3 TRP A 6 11.655 -10.696 -1.591 1.00 33.41 H new ATOM 0 HD1 TRP A 6 9.789 -9.692 -4.813 1.00 1.12 H new ATOM 0 HE1 TRP A 6 11.103 -10.505 -6.871 1.00 44.55 H new ATOM 0 HE3 TRP A 6 13.620 -12.135 -2.427 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 13.508 -11.985 -7.405 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 15.400 -13.243 -3.744 1.00 34.45 H new ATOM 0 HH2 TRP A 6 15.361 -13.169 -6.228 1.00 61.53 H new ATOM 123 N LYS A 7 10.965 -12.901 -0.691 1.00 5.03 N ATOM 124 CA LYS A 7 11.505 -14.065 0.037 1.00 10.53 C ATOM 125 C LYS A 7 12.676 -14.612 -0.793 1.00 73.35 C ATOM 126 O LYS A 7 12.553 -14.697 -2.010 1.00 14.52 O ATOM 127 CB LYS A 7 10.516 -15.241 0.244 1.00 64.53 C ATOM 128 CG LYS A 7 9.496 -15.086 1.390 1.00 45.51 C ATOM 129 CD LYS A 7 8.418 -16.186 1.347 1.00 22.03 C ATOM 130 CE LYS A 7 7.378 -15.953 0.234 1.00 43.21 C ATOM 131 NZ LYS A 7 6.486 -17.111 0.054 1.00 62.12 N1+ ATOM 0 H LYS A 7 11.726 -12.247 -0.873 1.00 5.03 H new ATOM 0 HA LYS A 7 11.772 -13.706 1.031 1.00 10.53 H new ATOM 0 HB2 LYS A 7 9.966 -15.392 -0.685 1.00 64.53 H new ATOM 0 HB3 LYS A 7 11.095 -16.147 0.422 1.00 64.53 H new ATOM 0 HG2 LYS A 7 10.016 -15.123 2.347 1.00 45.51 H new ATOM 0 HG3 LYS A 7 9.020 -14.108 1.324 1.00 45.51 H new ATOM 0 HD2 LYS A 7 8.897 -17.153 1.195 1.00 22.03 H new ATOM 0 HD3 LYS A 7 7.910 -16.230 2.310 1.00 22.03 H new ATOM 0 HE2 LYS A 7 6.783 -15.072 0.474 1.00 43.21 H new ATOM 0 HE3 LYS A 7 7.893 -15.744 -0.704 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 5.804 -16.909 -0.704 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 7.050 -17.947 -0.201 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 5.974 -17.296 0.940 1.00 62.12 H new ATOM 145 N TRP A 8 13.769 -15.043 -0.143 1.00 25.42 N ATOM 146 CA TRP A 8 14.941 -15.651 -0.792 1.00 1.54 C ATOM 147 C TRP A 8 14.624 -16.984 -1.487 1.00 22.23 C ATOM 148 O TRP A 8 15.148 -17.255 -2.561 1.00 32.13 O ATOM 149 CB TRP A 8 16.048 -15.893 0.249 1.00 54.32 C ATOM 150 CG TRP A 8 16.785 -14.669 0.690 1.00 71.22 C ATOM 151 CD1 TRP A 8 17.968 -14.261 0.184 1.00 54.22 C ATOM 152 CD2 TRP A 8 16.419 -13.691 1.711 1.00 43.22 C ATOM 153 NE1 TRP A 8 18.351 -13.092 0.803 1.00 53.12 N ATOM 154 CE2 TRP A 8 17.440 -12.693 1.756 1.00 61.44 C ATOM 155 CE3 TRP A 8 15.336 -13.541 2.611 1.00 22.23 C ATOM 156 CZ2 TRP A 8 17.387 -11.601 2.638 1.00 23.22 C ATOM 157 CZ3 TRP A 8 15.269 -12.444 3.497 1.00 24.30 C ATOM 158 CH2 TRP A 8 16.292 -11.476 3.511 1.00 71.34 C ATOM 0 H TRP A 8 13.864 -14.977 0.870 1.00 25.42 H new ATOM 0 HA TRP A 8 15.267 -14.947 -1.558 1.00 1.54 H new ATOM 0 HB2 TRP A 8 15.604 -16.366 1.125 1.00 54.32 H new ATOM 0 HB3 TRP A 8 16.766 -16.601 -0.165 1.00 54.32 H new ATOM 0 HD1 TRP A 8 18.527 -14.772 -0.586 1.00 54.22 H new ATOM 0 HE1 TRP A 8 19.207 -12.583 0.582 1.00 53.12 H new ATOM 0 HE3 TRP A 8 14.547 -14.279 2.620 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 18.178 -10.866 2.645 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 14.428 -12.346 4.168 1.00 24.30 H new ATOM 0 HH2 TRP A 8 16.235 -10.639 4.191 1.00 71.34 H new ATOM 169 N THR A 9 13.730 -17.780 -0.895 1.00 25.21 N ATOM 170 CA THR A 9 13.097 -18.924 -1.533 1.00 12.20 C ATOM 171 C THR A 9 11.585 -18.763 -1.296 1.00 41.15 C ATOM 172 O THR A 9 11.170 -18.620 -0.139 1.00 51.33 O ATOM 173 CB THR A 9 13.720 -20.258 -1.065 1.00 24.02 C ATOM 174 OG1 THR A 9 13.173 -21.252 -1.942 1.00 31.33 O ATOM 175 CG2 THR A 9 13.462 -20.636 0.410 1.00 64.25 C ATOM 0 H THR A 9 13.422 -17.638 0.067 1.00 25.21 H new ATOM 0 HA THR A 9 13.270 -18.957 -2.609 1.00 12.20 H new ATOM 0 HB THR A 9 14.806 -20.173 -1.111 1.00 24.02 H new ATOM 0 HG1 THR A 9 13.530 -22.132 -1.702 1.00 31.33 H new ATOM 0 HG21 THR A 9 13.943 -21.589 0.631 1.00 64.25 H new ATOM 0 HG22 THR A 9 13.871 -19.863 1.061 1.00 64.25 H new ATOM 0 HG23 THR A 9 12.389 -20.724 0.581 1.00 64.25 H new