USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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 5 THR OG1 : rot 180:sc= 0.0852 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 93:sc= 0.0533 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.0653 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0236 USER MOD Single : A 11 A2G O3 : rot 89:sc= 0.0558 USER MOD Single : A 11 A2G O4 : rot 134:sc= 0.842 USER MOD Single : A 11 A2G O6 : rot 30:sc= 0.952 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.033 -52.220 -19.038 1.00 0.00 C HETATM 2 O ACE A 1 0.899 -52.383 -18.179 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.098 -51.218 -18.830 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.067 -50.465 -19.618 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.055 -51.738 -18.863 1.00 0.00 H new HETATM 0 H3 ACE A 1 -0.981 -50.734 -17.861 1.00 0.00 H new ATOM 7 N PRO A 2 0.035 -52.887 -20.160 1.00 0.00 N ATOM 8 CA PRO A 2 1.072 -53.897 -20.500 1.00 0.00 C ATOM 9 C PRO A 2 2.479 -53.406 -20.170 1.00 0.00 C ATOM 10 O PRO A 2 2.823 -52.255 -20.436 1.00 0.00 O ATOM 11 CB PRO A 2 0.913 -54.116 -22.013 1.00 0.00 C ATOM 12 CG PRO A 2 -0.202 -53.221 -22.471 1.00 0.00 C ATOM 13 CD PRO A 2 -0.954 -52.751 -21.228 1.00 0.00 C ATOM 0 HA PRO A 2 0.943 -54.813 -19.924 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.839 -53.878 -22.537 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.684 -55.159 -22.230 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.193 -52.369 -23.025 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.871 -53.756 -23.144 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.295 -51.721 -21.331 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.837 -53.362 -21.038 1.00 0.00 H new ATOM 21 N THR A 3 3.286 -54.287 -19.588 1.00 0.00 N ATOM 22 CA THR A 3 4.654 -53.932 -19.225 1.00 0.00 C ATOM 23 C THR A 3 5.628 -54.372 -20.313 1.00 0.00 C ATOM 24 O THR A 3 5.386 -55.354 -21.015 1.00 0.00 O ATOM 25 CB THR A 3 5.031 -54.595 -17.899 1.00 0.00 C ATOM 26 OG1 THR A 3 5.048 -55.994 -18.083 1.00 0.00 O ATOM 27 CG2 THR A 3 3.992 -54.251 -16.831 1.00 0.00 C ATOM 0 H THR A 3 3.020 -55.245 -19.359 1.00 0.00 H new ATOM 0 HA THR A 3 4.713 -52.849 -19.118 1.00 0.00 H new ATOM 0 HB THR A 3 6.010 -54.238 -17.579 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.267 -54.726 -15.889 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.955 -53.170 -16.694 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.013 -54.611 -17.147 1.00 0.00 H new ATOM 34 N THR A 4 6.730 -53.641 -20.445 1.00 0.00 N ATOM 35 CA THR A 4 7.734 -53.966 -21.451 1.00 0.00 C ATOM 36 C THR A 4 8.934 -54.655 -20.807 1.00 0.00 C ATOM 37 O THR A 4 9.097 -54.625 -19.587 1.00 0.00 O ATOM 38 CB THR A 4 8.195 -52.691 -22.161 1.00 0.00 C ATOM 39 OG1 THR A 4 8.024 -51.600 -21.282 1.00 0.00 O ATOM 40 CG2 THR A 4 7.344 -52.456 -23.409 1.00 0.00 C ATOM 0 H THR A 4 6.949 -52.826 -19.873 1.00 0.00 H new ATOM 0 HA THR A 4 7.287 -54.644 -22.178 1.00 0.00 H new ATOM 0 HB THR A 4 9.241 -52.791 -22.450 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.677 -51.547 -23.910 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.450 -53.303 -24.086 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.298 -52.350 -23.121 1.00 0.00 H new ATOM 47 N THR A 5 9.770 -55.273 -21.635 1.00 0.00 N ATOM 48 CA THR A 5 10.951 -55.965 -21.135 1.00 0.00 C ATOM 49 C THR A 5 12.095 -54.980 -20.910 1.00 0.00 C ATOM 50 O THR A 5 12.145 -53.919 -21.532 1.00 0.00 O ATOM 51 CB THR A 5 11.389 -57.039 -22.133 1.00 0.00 C ATOM 52 OG1 THR A 5 10.996 -56.653 -23.443 1.00 0.00 O ATOM 53 CG2 THR A 5 10.733 -58.372 -21.773 1.00 0.00 C ATOM 0 H THR A 5 9.653 -55.309 -22.648 1.00 0.00 H new ATOM 0 HA THR A 5 10.698 -56.434 -20.184 1.00 0.00 H new ATOM 0 HB THR A 5 12.473 -57.150 -22.096 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.277 -57.339 -24.084 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.046 -59.136 -22.485 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.036 -58.667 -20.768 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.649 -58.265 -21.809 1.00 0.00 H new ATOM 61 N PRO A 6 13.003 -55.317 -20.036 1.00 0.00 N ATOM 62 CA PRO A 6 14.171 -54.456 -19.709 1.00 0.00 C ATOM 63 C PRO A 6 14.824 -53.878 -20.962 1.00 0.00 C ATOM 64 O PRO A 6 15.065 -54.593 -21.935 1.00 0.00 O ATOM 65 CB PRO A 6 15.142 -55.390 -18.970 1.00 0.00 C ATOM 66 CG PRO A 6 14.491 -56.742 -18.911 1.00 0.00 C ATOM 67 CD PRO A 6 13.016 -56.557 -19.263 1.00 0.00 C ATOM 0 HA PRO A 6 13.878 -53.593 -19.111 1.00 0.00 H new ATOM 0 HB2 PRO A 6 16.097 -55.444 -19.492 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.348 -55.017 -17.967 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.969 -57.428 -19.610 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.596 -57.175 -17.916 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.634 -57.396 -19.844 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.397 -56.479 -18.369 1.00 0.00 H new ATOM 75 N LEU A 7 15.107 -52.580 -20.931 1.00 0.00 N ATOM 76 CA LEU A 7 15.733 -51.917 -22.069 1.00 0.00 C ATOM 77 C LEU A 7 17.207 -52.295 -22.167 1.00 0.00 C ATOM 78 O LEU A 7 18.014 -51.550 -22.722 1.00 0.00 O ATOM 79 CB LEU A 7 15.602 -50.399 -21.926 1.00 0.00 C ATOM 80 CG LEU A 7 14.197 -49.966 -22.348 1.00 0.00 C ATOM 81 CD1 LEU A 7 14.035 -50.159 -23.856 1.00 0.00 C ATOM 82 CD2 LEU A 7 13.160 -50.816 -21.611 1.00 0.00 C ATOM 0 H LEU A 7 14.915 -51.970 -20.136 1.00 0.00 H new ATOM 0 HA LEU A 7 15.226 -52.242 -22.978 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.791 -50.103 -20.894 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.349 -49.899 -22.543 1.00 0.00 H new ATOM 0 HG LEU A 7 14.050 -48.915 -22.099 1.00 0.00 H new ATOM 0 HD11 LEU A 7 13.034 -49.850 -24.157 1.00 0.00 H new ATOM 0 HD12 LEU A 7 14.774 -49.555 -24.382 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.181 -51.210 -24.106 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.158 -50.509 -21.911 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.307 -51.867 -21.861 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.275 -50.679 -20.536 1.00 0.00 H new ATOM 94 N LYS A 8 17.552 -53.457 -21.623 1.00 0.00 N ATOM 95 CA LYS A 8 18.933 -53.925 -21.655 1.00 0.00 C ATOM 96 C LYS A 8 18.988 -55.443 -21.519 1.00 0.00 C ATOM 97 O LYS A 8 18.006 -56.129 -21.803 1.00 0.00 O ATOM 98 CB LYS A 8 19.729 -53.280 -20.519 1.00 0.00 C ATOM 99 CG LYS A 8 19.005 -53.515 -19.191 1.00 0.00 C ATOM 100 CD LYS A 8 19.743 -52.779 -18.070 1.00 0.00 C ATOM 101 CE LYS A 8 19.169 -51.369 -17.921 1.00 0.00 C ATOM 102 NZ LYS A 8 19.931 -50.631 -16.874 1.00 0.00 N ATOM 0 H LYS A 8 16.900 -54.088 -21.158 1.00 0.00 H new ATOM 0 HA LYS A 8 19.371 -53.642 -22.612 1.00 0.00 H new ATOM 0 HB2 LYS A 8 20.733 -53.703 -20.478 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.841 -52.211 -20.700 1.00 0.00 H new ATOM 0 HG2 LYS A 8 17.976 -53.160 -19.258 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.961 -54.582 -18.972 1.00 0.00 H new ATOM 0 HD2 LYS A 8 19.641 -53.326 -17.133 1.00 0.00 H new ATOM 0 HD3 LYS A 8 20.808 -52.728 -18.294 1.00 0.00 H new ATOM 0 HE2 LYS A 8 19.228 -50.838 -18.871 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.114 -51.421 -17.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 19.541 -49.672 -16.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 19.853 -51.135 -15.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 20.932 -50.570 -17.151 1.00 0.00 H new HETATM 116 N NH2 A 9 20.085 -56.012 -21.101 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.910 -56.460 -16.755 1.00 0.00 O HETATM 121 C1 A2G A 10 6.354 -56.527 -18.050 1.00 0.00 C HETATM 122 C2 A2G A 10 6.280 -57.997 -18.464 1.00 0.00 C HETATM 123 N2 A2G A 10 5.715 -58.114 -19.802 1.00 0.00 N HETATM 124 C3 A2G A 10 5.416 -58.760 -17.459 1.00 0.00 C HETATM 125 O3 A2G A 10 5.448 -60.147 -17.762 1.00 0.00 O HETATM 126 C4 A2G A 10 5.957 -58.535 -16.045 1.00 0.00 C HETATM 127 O4 A2G A 10 7.238 -59.135 -15.928 1.00 0.00 O HETATM 128 C5 A2G A 10 6.071 -57.032 -15.777 1.00 0.00 C HETATM 129 C6 A2G A 10 6.695 -56.801 -14.399 1.00 0.00 C HETATM 130 O6 A2G A 10 6.455 -57.931 -13.574 1.00 0.00 O HETATM 131 C7 A2G A 10 6.438 -58.578 -20.817 1.00 0.00 C HETATM 132 O7 A2G A 10 7.611 -58.932 -20.697 1.00 0.00 O HETATM 133 C8 A2G A 10 5.754 -58.593 -22.179 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.930 -58.471 -16.128 1.00 0.00 H new HETATM 0 HO3 A2G A 10 6.155 -60.580 -17.239 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.747 -57.835 -19.963 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.864 -59.221 -22.132 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.468 -57.578 -22.454 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.440 -58.991 -22.926 1.00 0.00 H new HETATM 0 H6 A2G A 10 6.271 -55.907 -13.942 1.00 0.00 H new HETATM 0 H5 A2G A 10 5.080 -56.578 -15.811 1.00 0.00 H new HETATM 0 H4 A2G A 10 5.278 -58.984 -15.320 1.00 0.00 H new HETATM 0 H3 A2G A 10 4.389 -58.399 -17.517 1.00 0.00 H new HETATM 0 H2 A2G A 10 7.284 -58.421 -18.475 1.00 0.00 H new HETATM 0 H15 A2G A 10 6.856 -57.783 -12.692 1.00 0.00 H new HETATM 0 H14 A2G A 10 7.767 -56.631 -14.498 1.00 0.00 H new HETATM 148 O A2G A 11 8.545 -49.789 -22.659 1.00 0.00 O HETATM 149 C1 A2G A 11 8.933 -50.553 -21.539 1.00 0.00 C HETATM 150 C2 A2G A 11 8.960 -49.632 -20.318 1.00 0.00 C HETATM 151 N2 A2G A 11 9.364 -50.380 -19.134 1.00 0.00 N HETATM 152 C3 A2G A 11 7.567 -49.031 -20.112 1.00 0.00 C HETATM 153 O3 A2G A 11 7.614 -48.077 -19.062 1.00 0.00 O HETATM 154 C4 A2G A 11 7.111 -48.347 -21.403 1.00 0.00 C HETATM 155 O4 A2G A 11 7.941 -47.223 -21.661 1.00 0.00 O HETATM 156 C5 A2G A 11 7.214 -49.335 -22.567 1.00 0.00 C HETATM 157 C6 A2G A 11 6.844 -48.631 -23.874 1.00 0.00 C HETATM 158 O6 A2G A 11 7.946 -47.856 -24.323 1.00 0.00 O HETATM 159 C7 A2G A 11 10.466 -50.063 -18.463 1.00 0.00 C HETATM 160 O7 A2G A 11 11.206 -49.135 -18.790 1.00 0.00 O HETATM 161 C8 A2G A 11 10.780 -50.919 -17.241 1.00 0.00 C HETATM 0 HO4 A2G A 11 8.216 -47.229 -22.602 1.00 0.00 H new HETATM 0 HO3 A2G A 11 7.832 -47.196 -19.430 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.790 -51.161 -18.815 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.961 -50.846 -16.525 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.903 -51.958 -17.546 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.701 -50.566 -16.776 1.00 0.00 H new HETATM 0 H6 A2G A 11 5.974 -47.992 -23.722 1.00 0.00 H new HETATM 0 H5 A2G A 11 6.536 -50.171 -22.397 1.00 0.00 H new HETATM 0 H4 A2G A 11 6.077 -48.019 -21.295 1.00 0.00 H new HETATM 0 H3 A2G A 11 6.864 -49.823 -19.852 1.00 0.00 H new HETATM 0 H2 A2G A 11 9.681 -48.831 -20.483 1.00 0.00 H new HETATM 0 H15 A2G A 11 8.782 -48.277 -24.032 1.00 0.00 H new HETATM 0 H14 A2G A 11 6.571 -49.366 -24.631 1.00 0.00 H new