USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 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 6 HIS : no HD1:sc= -0.536 X(o=-0.54,f=-1) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl -141:sc= -0.261 (180deg=-1.31) USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 8.578 -28.582 18.339 1.00 0.39 N ATOM 63 CA GLY A 5 8.525 -27.341 19.103 1.00 0.45 C ATOM 64 C GLY A 5 9.828 -26.557 18.973 1.00 0.40 C ATOM 65 O GLY A 5 9.812 -25.344 18.758 1.00 0.45 O ATOM 0 HA2 GLY A 5 7.693 -26.730 18.752 1.00 0.45 H new ATOM 0 HA3 GLY A 5 8.335 -27.565 20.153 1.00 0.45 H new ATOM 69 N HIS A 6 10.952 -27.252 19.110 1.00 0.35 N ATOM 70 CA HIS A 6 12.256 -26.603 19.012 1.00 0.31 C ATOM 71 C HIS A 6 12.792 -26.671 17.585 1.00 0.24 C ATOM 72 O HIS A 6 13.960 -26.370 17.338 1.00 0.27 O ATOM 73 CB HIS A 6 13.247 -27.275 19.964 1.00 0.36 C ATOM 74 CG HIS A 6 13.046 -28.765 19.928 1.00 0.49 C ATOM 75 ND1 HIS A 6 13.619 -29.566 18.952 1.00 0.63 N ATOM 76 CD2 HIS A 6 12.340 -29.615 20.743 1.00 0.70 C ATOM 77 CE1 HIS A 6 13.251 -30.836 19.202 1.00 0.75 C ATOM 78 NE2 HIS A 6 12.471 -30.923 20.282 1.00 0.79 N ATOM 0 H HIS A 6 10.988 -28.256 19.288 1.00 0.35 H new ATOM 0 HA HIS A 6 12.137 -25.556 19.289 1.00 0.31 H new ATOM 0 HB2 HIS A 6 14.269 -27.028 19.676 1.00 0.36 H new ATOM 0 HB3 HIS A 6 13.103 -26.902 20.978 1.00 0.36 H new ATOM 0 HD2 HIS A 6 11.770 -29.315 21.610 1.00 0.70 H new ATOM 0 HE1 HIS A 6 13.550 -31.682 18.602 1.00 0.75 H new ATOM 0 HE2 HIS A 6 12.060 -31.766 20.683 1.00 0.79 H new ATOM 86 N LEU A 7 11.934 -27.064 16.649 1.00 0.20 N ATOM 87 CA LEU A 7 12.341 -27.162 15.251 1.00 0.14 C ATOM 88 C LEU A 7 12.052 -25.855 14.519 1.00 0.17 C ATOM 89 O LEU A 7 11.289 -25.018 15.001 1.00 0.37 O ATOM 90 CB LEU A 7 11.594 -28.307 14.566 1.00 0.14 C ATOM 91 CG LEU A 7 12.525 -29.512 14.422 1.00 0.14 C ATOM 92 CD1 LEU A 7 13.126 -29.859 15.787 1.00 0.20 C ATOM 93 CD2 LEU A 7 11.733 -30.712 13.893 1.00 0.18 C ATOM 0 H LEU A 7 10.963 -27.317 16.830 1.00 0.20 H new ATOM 0 HA LEU A 7 13.413 -27.358 15.217 1.00 0.14 H new ATOM 0 HB2 LEU A 7 10.715 -28.581 15.149 1.00 0.14 H new ATOM 0 HB3 LEU A 7 11.240 -27.989 13.585 1.00 0.14 H new ATOM 0 HG LEU A 7 13.325 -29.270 13.723 1.00 0.14 H new ATOM 0 HD11 LEU A 7 13.790 -30.718 15.685 1.00 0.20 H new ATOM 0 HD12 LEU A 7 13.691 -29.006 16.163 1.00 0.20 H new ATOM 0 HD13 LEU A 7 12.325 -30.100 16.486 1.00 0.20 H new ATOM 0 HD21 LEU A 7 12.397 -31.570 13.791 1.00 0.18 H new ATOM 0 HD22 LEU A 7 10.931 -30.955 14.590 1.00 0.18 H new ATOM 0 HD23 LEU A 7 11.306 -30.466 12.921 1.00 0.18 H new ATOM 105 N LYS A 8 12.666 -25.686 13.352 1.00 0.15 N ATOM 106 CA LYS A 8 12.466 -24.477 12.563 1.00 0.14 C ATOM 107 C LYS A 8 12.672 -24.765 11.079 1.00 0.17 C ATOM 108 O LYS A 8 13.748 -25.194 10.664 1.00 0.22 O ATOM 109 CB LYS A 8 13.444 -23.391 13.016 1.00 0.17 C ATOM 110 CG LYS A 8 13.039 -22.047 12.404 1.00 0.15 C ATOM 111 CD LYS A 8 13.433 -22.014 10.925 1.00 0.20 C ATOM 112 CE LYS A 8 13.681 -20.566 10.496 1.00 0.38 C ATOM 113 NZ LYS A 8 14.239 -20.546 9.114 1.00 0.44 N ATOM 0 H LYS A 8 13.302 -26.366 12.935 1.00 0.15 H new ATOM 0 HA LYS A 8 11.444 -24.131 12.715 1.00 0.14 H new ATOM 0 HB2 LYS A 8 13.447 -23.321 14.104 1.00 0.17 H new ATOM 0 HB3 LYS A 8 14.458 -23.650 12.711 1.00 0.17 H new ATOM 0 HG2 LYS A 8 11.964 -21.899 12.507 1.00 0.15 H new ATOM 0 HG3 LYS A 8 13.526 -21.231 12.938 1.00 0.15 H new ATOM 0 HD2 LYS A 8 14.330 -22.611 10.763 1.00 0.20 H new ATOM 0 HD3 LYS A 8 12.643 -22.455 10.317 1.00 0.20 H new ATOM 0 HE2 LYS A 8 12.750 -20.000 10.532 1.00 0.38 H new ATOM 0 HE3 LYS A 8 14.374 -20.084 11.186 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 14.408 -19.562 8.822 1.00 0.44 H new ATOM 0 HZ2 LYS A 8 15.136 -21.072 9.094 1.00 0.44 H new ATOM 0 HZ3 LYS A 8 13.563 -20.990 8.460 1.00 0.44 H new ATOM 127 N GLY A 9 11.633 -24.525 10.285 1.00 0.21 N ATOM 128 CA GLY A 9 11.712 -24.761 8.848 1.00 0.26 C ATOM 129 C GLY A 9 10.722 -25.838 8.418 1.00 0.24 C ATOM 130 O GLY A 9 9.891 -26.283 9.209 1.00 0.40 O ATOM 0 H GLY A 9 10.733 -24.170 10.609 1.00 0.21 H new ATOM 0 HA2 GLY A 9 11.504 -23.835 8.311 1.00 0.26 H new ATOM 0 HA3 GLY A 9 12.724 -25.064 8.580 1.00 0.26 H new ATOM 134 N ARG A 10 10.817 -26.252 7.159 1.00 0.20 N ATOM 135 CA ARG A 10 9.924 -27.279 6.632 1.00 0.20 C ATOM 136 C ARG A 10 10.039 -28.559 7.453 1.00 0.24 C ATOM 137 O ARG A 10 9.220 -29.468 7.321 1.00 0.39 O ATOM 138 CB ARG A 10 10.271 -27.574 5.172 1.00 0.24 C ATOM 139 CG ARG A 10 10.707 -26.283 4.478 1.00 0.28 C ATOM 140 CD ARG A 10 10.397 -26.376 2.983 1.00 0.34 C ATOM 141 NE ARG A 10 11.447 -25.724 2.209 1.00 0.41 N ATOM 142 CZ ARG A 10 11.364 -25.625 0.886 1.00 0.41 C ATOM 143 NH1 ARG A 10 10.331 -26.116 0.258 1.00 0.41 N ATOM 144 NH2 ARG A 10 12.316 -25.036 0.215 1.00 0.52 N ATOM 0 H ARG A 10 11.498 -25.896 6.488 1.00 0.20 H new ATOM 0 HA ARG A 10 8.900 -26.911 6.694 1.00 0.20 H new ATOM 0 HB2 ARG A 10 11.069 -28.314 5.120 1.00 0.24 H new ATOM 0 HB3 ARG A 10 9.407 -28.000 4.661 1.00 0.24 H new ATOM 0 HG2 ARG A 10 10.188 -25.430 4.915 1.00 0.28 H new ATOM 0 HG3 ARG A 10 11.774 -26.119 4.629 1.00 0.28 H new ATOM 0 HD2 ARG A 10 10.312 -27.421 2.686 1.00 0.34 H new ATOM 0 HD3 ARG A 10 9.436 -25.906 2.774 1.00 0.34 H new ATOM 0 HE ARG A 10 12.259 -25.337 2.691 1.00 0.41 H new ATOM 0 HH11 ARG A 10 9.587 -26.576 0.782 1.00 0.41 H new ATOM 0 HH12 ARG A 10 10.268 -26.040 -0.757 1.00 0.41 H new ATOM 0 HH21 ARG A 10 13.123 -24.652 0.706 1.00 0.52 H new ATOM 0 HH22 ARG A 10 12.253 -24.960 -0.800 1.00 0.52 H new ATOM 158 N GLU A 11 11.061 -28.622 8.299 1.00 0.18 N ATOM 159 CA GLU A 11 11.275 -29.798 9.136 1.00 0.22 C ATOM 160 C GLU A 11 10.001 -30.155 9.895 1.00 0.21 C ATOM 161 O GLU A 11 9.462 -31.251 9.741 1.00 0.26 O ATOM 162 CB GLU A 11 12.406 -29.532 10.132 1.00 0.25 C ATOM 163 CG GLU A 11 13.690 -29.198 9.370 1.00 0.75 C ATOM 164 CD GLU A 11 14.886 -29.254 10.314 1.00 0.66 C ATOM 165 OE1 GLU A 11 14.667 -29.366 11.508 1.00 1.34 O ATOM 166 OE2 GLU A 11 16.003 -29.184 9.827 1.00 0.89 O ATOM 0 H GLU A 11 11.749 -27.880 8.424 1.00 0.18 H new ATOM 0 HA GLU A 11 11.547 -30.634 8.492 1.00 0.22 H new ATOM 0 HB2 GLU A 11 12.137 -28.707 10.792 1.00 0.25 H new ATOM 0 HB3 GLU A 11 12.562 -30.407 10.763 1.00 0.25 H new ATOM 0 HG2 GLU A 11 13.830 -29.903 8.550 1.00 0.75 H new ATOM 0 HG3 GLU A 11 13.612 -28.205 8.927 1.00 0.75 H new ATOM 173 N ILE A 12 9.524 -29.223 10.714 1.00 0.18 N ATOM 174 CA ILE A 12 8.312 -29.452 11.493 1.00 0.18 C ATOM 175 C ILE A 12 7.109 -29.637 10.573 1.00 0.20 C ATOM 176 O ILE A 12 6.156 -30.337 10.916 1.00 0.27 O ATOM 177 CB ILE A 12 8.061 -28.267 12.428 1.00 0.21 C ATOM 178 CG1 ILE A 12 6.893 -28.595 13.361 1.00 0.20 C ATOM 179 CG2 ILE A 12 7.717 -27.027 11.600 1.00 0.25 C ATOM 180 CD1 ILE A 12 6.831 -27.563 14.487 1.00 0.20 C ATOM 0 H ILE A 12 9.954 -28.309 10.855 1.00 0.18 H new ATOM 0 HA ILE A 12 8.448 -30.359 12.082 1.00 0.18 H new ATOM 0 HB ILE A 12 8.957 -28.073 13.018 1.00 0.21 H new ATOM 0 HG12 ILE A 12 5.957 -28.595 12.802 1.00 0.20 H new ATOM 0 HG13 ILE A 12 7.016 -29.595 13.777 1.00 0.20 H new ATOM 0 HG21 ILE A 12 7.538 -26.183 12.266 1.00 0.25 H new ATOM 0 HG22 ILE A 12 8.547 -26.793 10.933 1.00 0.25 H new ATOM 0 HG23 ILE A 12 6.821 -27.220 11.011 1.00 0.25 H new ATOM 0 HD11 ILE A 12 5.999 -27.798 15.150 1.00 0.20 H new ATOM 0 HD12 ILE A 12 7.763 -27.585 15.052 1.00 0.20 H new ATOM 0 HD13 ILE A 12 6.687 -26.569 14.062 1.00 0.20 H new ATOM 192 N GLY A 13 7.160 -29.003 9.407 1.00 0.21 N ATOM 193 CA GLY A 13 6.067 -29.104 8.447 1.00 0.23 C ATOM 194 C GLY A 13 6.127 -30.423 7.686 1.00 0.23 C ATOM 195 O GLY A 13 5.115 -30.901 7.173 1.00 0.36 O ATOM 0 H GLY A 13 7.939 -28.418 9.105 1.00 0.21 H new ATOM 0 HA2 GLY A 13 5.113 -29.024 8.968 1.00 0.23 H new ATOM 0 HA3 GLY A 13 6.118 -28.272 7.744 1.00 0.23 H new ATOM 199 N MET A 14 7.318 -31.008 7.615 1.00 0.16 N ATOM 200 CA MET A 14 7.496 -32.273 6.911 1.00 0.18 C ATOM 201 C MET A 14 7.794 -33.400 7.895 1.00 0.20 C ATOM 202 O MET A 14 7.721 -34.578 7.546 1.00 0.39 O ATOM 203 CB MET A 14 8.642 -32.155 5.905 1.00 0.21 C ATOM 204 CG MET A 14 8.316 -31.063 4.885 1.00 0.27 C ATOM 205 SD MET A 14 6.799 -31.498 3.998 1.00 0.37 S ATOM 206 CE MET A 14 5.952 -29.913 4.205 1.00 0.31 C ATOM 0 H MET A 14 8.168 -30.630 8.033 1.00 0.16 H new ATOM 0 HA MET A 14 6.571 -32.504 6.383 1.00 0.18 H new ATOM 0 HB2 MET A 14 9.571 -31.918 6.423 1.00 0.21 H new ATOM 0 HB3 MET A 14 8.794 -33.108 5.398 1.00 0.21 H new ATOM 0 HG2 MET A 14 8.193 -30.105 5.389 1.00 0.27 H new ATOM 0 HG3 MET A 14 9.141 -30.949 4.182 1.00 0.27 H new ATOM 0 HE1 MET A 14 4.893 -30.088 4.393 1.00 0.31 H new ATOM 0 HE2 MET A 14 6.386 -29.376 5.048 1.00 0.31 H new ATOM 0 HE3 MET A 14 6.066 -29.318 3.299 1.00 0.31 H new