USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 132 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 ARG N :NH3+ -158:sc= 1.07 (180deg=0.664) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -118:sc= -13.7! (180deg=-14.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 116.440 52.967 -29.975 1.00 0.00 N ATOM 2 CA ARG A 1 116.662 52.538 -28.565 1.00 0.00 C ATOM 3 C ARG A 1 117.846 53.308 -27.980 1.00 0.00 C ATOM 4 O ARG A 1 118.992 52.943 -28.169 1.00 0.00 O ATOM 5 CB ARG A 1 116.961 51.038 -28.520 1.00 0.00 C ATOM 6 CG ARG A 1 115.750 50.296 -27.951 1.00 0.00 C ATOM 7 CD ARG A 1 116.026 48.792 -27.950 1.00 0.00 C ATOM 8 NE ARG A 1 116.829 48.432 -26.746 1.00 0.00 N ATOM 9 CZ ARG A 1 116.815 47.209 -26.296 1.00 0.00 C ATOM 10 NH1 ARG A 1 116.098 46.301 -26.898 1.00 0.00 N ATOM 11 NH2 ARG A 1 117.519 46.890 -25.243 1.00 0.00 N ATOM 0 H1 ARG A 1 115.461 52.752 -30.253 1.00 0.00 H new ATOM 0 H2 ARG A 1 116.607 53.990 -30.057 1.00 0.00 H new ATOM 0 H3 ARG A 1 117.097 52.458 -30.600 1.00 0.00 H new ATOM 0 HA ARG A 1 115.765 52.744 -27.981 1.00 0.00 H new ATOM 0 HB2 ARG A 1 117.189 50.671 -29.521 1.00 0.00 H new ATOM 0 HB3 ARG A 1 117.840 50.849 -27.903 1.00 0.00 H new ATOM 0 HG2 ARG A 1 115.544 50.639 -26.937 1.00 0.00 H new ATOM 0 HG3 ARG A 1 114.864 50.513 -28.548 1.00 0.00 H new ATOM 0 HD2 ARG A 1 115.086 48.240 -27.951 1.00 0.00 H new ATOM 0 HD3 ARG A 1 116.563 48.510 -28.856 1.00 0.00 H new ATOM 0 HE ARG A 1 117.389 49.143 -26.275 1.00 0.00 H new ATOM 0 HH11 ARG A 1 115.548 46.548 -27.721 1.00 0.00 H new ATOM 0 HH12 ARG A 1 116.087 45.344 -26.546 1.00 0.00 H new ATOM 0 HH21 ARG A 1 118.081 47.599 -24.771 1.00 0.00 H new ATOM 0 HH22 ARG A 1 117.507 45.932 -24.892 1.00 0.00 H new ATOM 25 N VAL A 2 117.583 54.368 -27.268 1.00 0.00 N ATOM 26 CA VAL A 2 118.698 55.165 -26.687 1.00 0.00 C ATOM 27 C VAL A 2 118.919 54.749 -25.232 1.00 0.00 C ATOM 28 O VAL A 2 118.038 54.852 -24.403 1.00 0.00 O ATOM 29 CB VAL A 2 118.352 56.655 -26.744 1.00 0.00 C ATOM 30 CG1 VAL A 2 116.874 56.856 -26.400 1.00 0.00 C ATOM 31 CG2 VAL A 2 119.216 57.412 -25.734 1.00 0.00 C ATOM 0 H VAL A 2 116.646 54.716 -27.064 1.00 0.00 H new ATOM 0 HA VAL A 2 119.607 54.983 -27.260 1.00 0.00 H new ATOM 0 HB VAL A 2 118.542 57.033 -27.748 1.00 0.00 H new ATOM 0 HG11 VAL A 2 116.632 57.918 -26.442 1.00 0.00 H new ATOM 0 HG12 VAL A 2 116.257 56.315 -27.117 1.00 0.00 H new ATOM 0 HG13 VAL A 2 116.680 56.479 -25.396 1.00 0.00 H new ATOM 0 HG21 VAL A 2 118.973 58.474 -25.771 1.00 0.00 H new ATOM 0 HG22 VAL A 2 119.023 57.030 -24.731 1.00 0.00 H new ATOM 0 HG23 VAL A 2 120.269 57.272 -25.979 1.00 0.00 H new ATOM 41 N ARG A 3 120.093 54.279 -24.913 1.00 0.00 N ATOM 42 CA ARG A 3 120.374 53.872 -23.511 1.00 0.00 C ATOM 43 C ARG A 3 121.832 54.194 -23.175 1.00 0.00 C ATOM 44 O ARG A 3 122.617 54.534 -24.038 1.00 0.00 O ATOM 45 CB ARG A 3 120.130 52.368 -23.350 1.00 0.00 C ATOM 46 CG ARG A 3 120.022 51.712 -24.728 1.00 0.00 C ATOM 47 CD ARG A 3 120.231 50.202 -24.588 1.00 0.00 C ATOM 48 NE ARG A 3 118.915 49.508 -24.668 1.00 0.00 N ATOM 49 CZ ARG A 3 118.238 49.263 -23.580 1.00 0.00 C ATOM 50 NH1 ARG A 3 118.713 49.631 -22.422 1.00 0.00 N ATOM 51 NH2 ARG A 3 117.086 48.654 -23.649 1.00 0.00 N ATOM 0 H ARG A 3 120.869 54.160 -25.564 1.00 0.00 H new ATOM 0 HA ARG A 3 119.714 54.416 -22.835 1.00 0.00 H new ATOM 0 HB2 ARG A 3 120.945 51.916 -22.785 1.00 0.00 H new ATOM 0 HB3 ARG A 3 119.215 52.197 -22.783 1.00 0.00 H new ATOM 0 HG2 ARG A 3 119.045 51.916 -25.165 1.00 0.00 H new ATOM 0 HG3 ARG A 3 120.767 52.133 -25.403 1.00 0.00 H new ATOM 0 HD2 ARG A 3 120.893 49.841 -25.376 1.00 0.00 H new ATOM 0 HD3 ARG A 3 120.715 49.978 -23.637 1.00 0.00 H new ATOM 0 HE ARG A 3 118.543 49.224 -25.574 1.00 0.00 H new ATOM 0 HH11 ARG A 3 119.612 50.109 -22.368 1.00 0.00 H new ATOM 0 HH12 ARG A 3 118.185 49.440 -21.570 1.00 0.00 H new ATOM 0 HH21 ARG A 3 116.713 48.369 -24.555 1.00 0.00 H new ATOM 0 HH22 ARG A 3 116.558 48.463 -22.797 1.00 0.00 H new ATOM 65 N THR A 4 122.201 54.089 -21.928 1.00 0.00 N ATOM 66 CA THR A 4 123.611 54.375 -21.545 1.00 0.00 C ATOM 67 C THR A 4 124.288 53.089 -21.070 1.00 0.00 C ATOM 68 O THR A 4 123.636 52.132 -20.698 1.00 0.00 O ATOM 69 CB THR A 4 123.631 55.407 -20.415 1.00 0.00 C ATOM 70 OG1 THR A 4 122.718 56.453 -20.716 1.00 0.00 O ATOM 71 CG2 THR A 4 125.040 55.982 -20.272 1.00 0.00 C ATOM 0 H THR A 4 121.588 53.818 -21.159 1.00 0.00 H new ATOM 0 HA THR A 4 124.147 54.767 -22.409 1.00 0.00 H new ATOM 0 HB THR A 4 123.340 54.929 -19.480 1.00 0.00 H new ATOM 0 HG1 THR A 4 122.728 57.114 -19.993 1.00 0.00 H new ATOM 0 HG21 THR A 4 125.053 56.717 -19.467 1.00 0.00 H new ATOM 0 HG22 THR A 4 125.739 55.178 -20.041 1.00 0.00 H new ATOM 0 HG23 THR A 4 125.334 56.461 -21.206 1.00 0.00 H new ATOM 79 N ARG A 5 125.592 53.058 -21.077 1.00 0.00 N ATOM 80 CA ARG A 5 126.313 51.826 -20.649 1.00 0.00 C ATOM 81 C ARG A 5 127.455 52.208 -19.705 1.00 0.00 C ATOM 82 O ARG A 5 128.445 52.783 -20.113 1.00 0.00 O ATOM 83 CB ARG A 5 126.884 51.114 -21.877 1.00 0.00 C ATOM 84 CG ARG A 5 126.504 49.633 -21.831 1.00 0.00 C ATOM 85 CD ARG A 5 127.158 48.902 -23.006 1.00 0.00 C ATOM 86 NE ARG A 5 128.267 48.044 -22.502 1.00 0.00 N ATOM 87 CZ ARG A 5 128.019 47.099 -21.638 1.00 0.00 C ATOM 88 NH1 ARG A 5 126.803 46.918 -21.201 1.00 0.00 N ATOM 89 NH2 ARG A 5 128.987 46.334 -21.211 1.00 0.00 N ATOM 0 H ARG A 5 126.190 53.834 -21.361 1.00 0.00 H new ATOM 0 HA ARG A 5 125.620 51.160 -20.134 1.00 0.00 H new ATOM 0 HB2 ARG A 5 126.498 51.571 -22.788 1.00 0.00 H new ATOM 0 HB3 ARG A 5 127.968 51.222 -21.901 1.00 0.00 H new ATOM 0 HG2 ARG A 5 126.829 49.192 -20.888 1.00 0.00 H new ATOM 0 HG3 ARG A 5 125.421 49.523 -21.878 1.00 0.00 H new ATOM 0 HD2 ARG A 5 126.419 48.292 -23.525 1.00 0.00 H new ATOM 0 HD3 ARG A 5 127.541 49.623 -23.729 1.00 0.00 H new ATOM 0 HE ARG A 5 129.220 48.196 -22.833 1.00 0.00 H new ATOM 0 HH11 ARG A 5 126.047 47.515 -21.535 1.00 0.00 H new ATOM 0 HH12 ARG A 5 126.609 46.179 -20.525 1.00 0.00 H new ATOM 0 HH21 ARG A 5 129.937 46.475 -21.553 1.00 0.00 H new ATOM 0 HH22 ARG A 5 128.793 45.595 -20.535 1.00 0.00 H new ATOM 103 N LYS A 6 127.327 51.892 -18.445 1.00 0.00 N ATOM 104 CA LYS A 6 128.408 52.228 -17.477 1.00 0.00 C ATOM 105 C LYS A 6 128.993 53.602 -17.816 1.00 0.00 C ATOM 106 O LYS A 6 130.192 53.795 -17.812 1.00 0.00 O ATOM 107 CB LYS A 6 129.513 51.171 -17.560 1.00 0.00 C ATOM 108 CG LYS A 6 128.900 49.822 -17.945 1.00 0.00 C ATOM 109 CD LYS A 6 129.876 49.054 -18.839 1.00 0.00 C ATOM 110 CE LYS A 6 130.116 49.841 -20.130 1.00 0.00 C ATOM 111 NZ LYS A 6 130.100 48.908 -21.291 1.00 0.00 N ATOM 0 H LYS A 6 126.519 51.415 -18.044 1.00 0.00 H new ATOM 0 HA LYS A 6 127.996 52.248 -16.468 1.00 0.00 H new ATOM 0 HB2 LYS A 6 130.260 51.467 -18.297 1.00 0.00 H new ATOM 0 HB3 LYS A 6 130.026 51.089 -16.602 1.00 0.00 H new ATOM 0 HG2 LYS A 6 128.678 49.242 -17.049 1.00 0.00 H new ATOM 0 HG3 LYS A 6 127.956 49.976 -18.467 1.00 0.00 H new ATOM 0 HD2 LYS A 6 130.819 48.898 -18.315 1.00 0.00 H new ATOM 0 HD3 LYS A 6 129.474 48.068 -19.071 1.00 0.00 H new ATOM 0 HE2 LYS A 6 129.347 50.603 -20.252 1.00 0.00 H new ATOM 0 HE3 LYS A 6 131.073 50.359 -20.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 131.028 48.923 -21.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 129.896 47.944 -20.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 129.365 49.205 -21.965 1.00 0.00 H new ATOM 125 N GLY A 7 128.153 54.557 -18.113 1.00 0.00 N ATOM 126 CA GLY A 7 128.661 55.916 -18.454 1.00 0.00 C ATOM 127 C GLY A 7 128.791 56.044 -19.971 1.00 0.00 C ATOM 128 O GLY A 7 128.661 57.117 -20.528 1.00 0.00 O ATOM 0 H GLY A 7 127.138 54.454 -18.134 1.00 0.00 H new ATOM 0 HA2 GLY A 7 127.981 56.677 -18.071 1.00 0.00 H new ATOM 0 HA3 GLY A 7 129.628 56.084 -17.980 1.00 0.00 H new ATOM 132 N ARG A 8 129.047 54.957 -20.647 1.00 0.00 N ATOM 133 CA ARG A 8 129.173 55.012 -22.130 1.00 0.00 C ATOM 134 C ARG A 8 127.778 55.016 -22.757 1.00 0.00 C ATOM 135 O ARG A 8 127.056 54.041 -22.693 1.00 0.00 O ATOM 136 CB ARG A 8 129.954 53.791 -22.619 1.00 0.00 C ATOM 137 CG ARG A 8 131.136 54.253 -23.475 1.00 0.00 C ATOM 138 CD ARG A 8 131.165 53.450 -24.775 1.00 0.00 C ATOM 139 NE ARG A 8 129.963 53.782 -25.591 1.00 0.00 N ATOM 140 CZ ARG A 8 128.978 52.929 -25.681 1.00 0.00 C ATOM 141 NH1 ARG A 8 129.057 51.775 -25.076 1.00 0.00 N ATOM 142 NH2 ARG A 8 127.917 53.229 -26.379 1.00 0.00 N ATOM 0 H ARG A 8 129.174 54.033 -20.235 1.00 0.00 H new ATOM 0 HA ARG A 8 129.703 55.919 -22.420 1.00 0.00 H new ATOM 0 HB2 ARG A 8 130.312 53.210 -21.769 1.00 0.00 H new ATOM 0 HB3 ARG A 8 129.303 53.138 -23.200 1.00 0.00 H new ATOM 0 HG2 ARG A 8 131.047 55.317 -23.694 1.00 0.00 H new ATOM 0 HG3 ARG A 8 132.070 54.117 -22.929 1.00 0.00 H new ATOM 0 HD2 ARG A 8 132.072 53.677 -25.335 1.00 0.00 H new ATOM 0 HD3 ARG A 8 131.185 52.383 -24.555 1.00 0.00 H new ATOM 0 HE ARG A 8 129.910 54.676 -26.079 1.00 0.00 H new ATOM 0 HH11 ARG A 8 129.888 51.540 -24.533 1.00 0.00 H new ATOM 0 HH12 ARG A 8 128.288 51.109 -25.146 1.00 0.00 H new ATOM 0 HH21 ARG A 8 127.857 54.130 -26.854 1.00 0.00 H new ATOM 0 HH22 ARG A 8 127.148 52.563 -26.449 1.00 0.00 H new ATOM 156 N ARG A 9 127.390 56.107 -23.357 1.00 0.00 N ATOM 157 CA ARG A 9 126.030 56.178 -23.960 1.00 0.00 C ATOM 158 C ARG A 9 125.908 55.164 -25.099 1.00 0.00 C ATOM 159 O ARG A 9 126.611 55.239 -26.088 1.00 0.00 O ATOM 160 CB ARG A 9 125.784 57.586 -24.509 1.00 0.00 C ATOM 161 CG ARG A 9 124.278 57.837 -24.618 1.00 0.00 C ATOM 162 CD ARG A 9 123.799 57.466 -26.023 1.00 0.00 C ATOM 163 NE ARG A 9 124.420 58.386 -27.018 1.00 0.00 N ATOM 164 CZ ARG A 9 125.410 57.972 -27.760 1.00 0.00 C ATOM 165 NH1 ARG A 9 125.818 56.736 -27.673 1.00 0.00 N ATOM 166 NH2 ARG A 9 125.991 58.794 -28.591 1.00 0.00 N ATOM 0 H ARG A 9 127.955 56.951 -23.456 1.00 0.00 H new ATOM 0 HA ARG A 9 125.291 55.948 -23.193 1.00 0.00 H new ATOM 0 HB2 ARG A 9 126.240 58.328 -23.854 1.00 0.00 H new ATOM 0 HB3 ARG A 9 126.253 57.693 -25.487 1.00 0.00 H new ATOM 0 HG2 ARG A 9 123.745 57.246 -23.873 1.00 0.00 H new ATOM 0 HG3 ARG A 9 124.057 58.884 -24.412 1.00 0.00 H new ATOM 0 HD2 ARG A 9 124.067 56.434 -26.249 1.00 0.00 H new ATOM 0 HD3 ARG A 9 122.712 57.533 -26.078 1.00 0.00 H new ATOM 0 HE ARG A 9 124.071 59.339 -27.119 1.00 0.00 H new ATOM 0 HH11 ARG A 9 125.363 56.093 -27.025 1.00 0.00 H new ATOM 0 HH12 ARG A 9 126.592 56.412 -28.253 1.00 0.00 H new ATOM 0 HH21 ARG A 9 125.671 59.760 -28.660 1.00 0.00 H new ATOM 0 HH22 ARG A 9 126.765 58.470 -29.171 1.00 0.00 H new ATOM 180 N ILE A 10 125.011 54.225 -24.973 1.00 0.00 N ATOM 181 CA ILE A 10 124.827 53.218 -26.055 1.00 0.00 C ATOM 182 C ILE A 10 123.447 53.421 -26.678 1.00 0.00 C ATOM 183 O ILE A 10 122.448 53.476 -25.990 1.00 0.00 O ATOM 184 CB ILE A 10 124.918 51.810 -25.465 1.00 0.00 C ATOM 185 CG1 ILE A 10 124.824 50.781 -26.594 1.00 0.00 C ATOM 186 CG2 ILE A 10 123.766 51.596 -24.484 1.00 0.00 C ATOM 187 CD1 ILE A 10 124.395 49.428 -26.022 1.00 0.00 C ATOM 0 H ILE A 10 124.397 54.112 -24.166 1.00 0.00 H new ATOM 0 HA ILE A 10 125.602 53.338 -26.812 1.00 0.00 H new ATOM 0 HB ILE A 10 125.867 51.692 -24.942 1.00 0.00 H new ATOM 0 HG12 ILE A 10 124.107 51.114 -27.344 1.00 0.00 H new ATOM 0 HG13 ILE A 10 125.788 50.686 -27.094 1.00 0.00 H new ATOM 0 HG21 ILE A 10 123.829 50.593 -24.062 1.00 0.00 H new ATOM 0 HG22 ILE A 10 123.830 52.332 -23.682 1.00 0.00 H new ATOM 0 HG23 ILE A 10 122.817 51.711 -25.007 1.00 0.00 H new ATOM 0 HD11 ILE A 10 124.329 48.697 -26.828 1.00 0.00 H new ATOM 0 HD12 ILE A 10 125.129 49.094 -25.288 1.00 0.00 H new ATOM 0 HD13 ILE A 10 123.422 49.528 -25.542 1.00 0.00 H new ATOM 199 N ARG A 11 123.381 53.549 -27.974 1.00 0.00 N ATOM 200 CA ARG A 11 122.059 53.773 -28.627 1.00 0.00 C ATOM 201 C ARG A 11 121.874 52.797 -29.788 1.00 0.00 C ATOM 202 O ARG A 11 122.676 52.737 -30.698 1.00 0.00 O ATOM 203 CB ARG A 11 121.999 55.200 -29.166 1.00 0.00 C ATOM 204 CG ARG A 11 123.408 55.653 -29.550 1.00 0.00 C ATOM 205 CD ARG A 11 123.328 56.669 -30.689 1.00 0.00 C ATOM 206 NE ARG A 11 124.016 57.923 -30.277 1.00 0.00 N ATOM 207 CZ ARG A 11 123.379 58.810 -29.565 1.00 0.00 C ATOM 208 NH1 ARG A 11 122.139 58.598 -29.217 1.00 0.00 N ATOM 209 NH2 ARG A 11 123.982 59.909 -29.202 1.00 0.00 N ATOM 0 H ARG A 11 124.180 53.509 -28.607 1.00 0.00 H new ATOM 0 HA ARG A 11 121.269 53.614 -27.893 1.00 0.00 H new ATOM 0 HB2 ARG A 11 121.340 55.246 -30.033 1.00 0.00 H new ATOM 0 HB3 ARG A 11 121.582 55.869 -28.413 1.00 0.00 H new ATOM 0 HG2 ARG A 11 123.906 56.097 -28.688 1.00 0.00 H new ATOM 0 HG3 ARG A 11 124.006 54.795 -29.856 1.00 0.00 H new ATOM 0 HD2 ARG A 11 123.793 56.263 -31.587 1.00 0.00 H new ATOM 0 HD3 ARG A 11 122.286 56.876 -30.935 1.00 0.00 H new ATOM 0 HE ARG A 11 124.984 58.088 -30.551 1.00 0.00 H new ATOM 0 HH11 ARG A 11 121.669 57.739 -29.502 1.00 0.00 H new ATOM 0 HH12 ARG A 11 121.640 59.292 -28.660 1.00 0.00 H new ATOM 0 HH21 ARG A 11 124.951 60.073 -29.475 1.00 0.00 H new ATOM 0 HH22 ARG A 11 123.484 60.604 -28.645 1.00 0.00 H new ATOM 223 N ILE A 12 120.809 52.047 -29.768 1.00 0.00 N ATOM 224 CA ILE A 12 120.533 51.108 -30.890 1.00 0.00 C ATOM 225 C ILE A 12 119.384 51.672 -31.729 1.00 0.00 C ATOM 226 O ILE A 12 118.233 51.356 -31.499 1.00 0.00 O ATOM 227 CB ILE A 12 120.130 49.749 -30.319 1.00 0.00 C ATOM 228 CG1 ILE A 12 121.240 49.229 -29.398 1.00 0.00 C ATOM 229 CG2 ILE A 12 119.901 48.764 -31.465 1.00 0.00 C ATOM 230 CD1 ILE A 12 122.298 48.503 -30.234 1.00 0.00 C ATOM 0 H ILE A 12 120.115 52.044 -29.020 1.00 0.00 H new ATOM 0 HA ILE A 12 121.421 50.990 -31.510 1.00 0.00 H new ATOM 0 HB ILE A 12 119.209 49.853 -29.745 1.00 0.00 H new ATOM 0 HG12 ILE A 12 121.695 50.058 -28.856 1.00 0.00 H new ATOM 0 HG13 ILE A 12 120.822 48.552 -28.653 1.00 0.00 H new ATOM 0 HG21 ILE A 12 119.613 47.794 -31.059 1.00 0.00 H new ATOM 0 HG22 ILE A 12 119.107 49.137 -32.112 1.00 0.00 H new ATOM 0 HG23 ILE A 12 120.819 48.658 -32.043 1.00 0.00 H new ATOM 0 HD11 ILE A 12 123.088 48.133 -29.580 1.00 0.00 H new ATOM 0 HD12 ILE A 12 121.837 47.665 -30.756 1.00 0.00 H new ATOM 0 HD13 ILE A 12 122.724 49.194 -30.962 1.00 0.00 H new