USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 29 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 18 HIS :FLIP no HE2:sc= -1.76! C(o=-3.9!,f=-1.8!) USER MOD Single : A 21 ASN : amide:sc=-0.00275 K(o=-0.0027,f=-1.9) USER MOD Single : A 27 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00227) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N HIS A 18 -16.065 -4.031 16.594 1.00 0.00 N ATOM 34 CA HIS A 18 -16.859 -2.950 17.194 1.00 0.00 C ATOM 35 C HIS A 18 -18.270 -3.213 17.724 1.00 0.00 C ATOM 36 O HIS A 18 -19.264 -2.672 17.241 1.00 0.00 O ATOM 37 CB HIS A 18 -16.420 -1.540 16.794 1.00 0.00 C ATOM 38 CG HIS A 18 -14.962 -1.507 17.257 1.00 0.00 C ATOM 39 ND1 HIS A 18 -13.883 -1.926 16.601 1.00 0.00 N flip ATOM 40 CD2 HIS A 18 -14.618 -1.714 18.526 1.00 0.00 C flip ATOM 41 CE1 HIS A 18 -12.876 -2.269 17.397 1.00 0.00 C flip ATOM 42 NE2 HIS A 18 -13.438 -2.323 18.602 1.00 0.00 N flip ATOM 0 HA HIS A 18 -16.552 -2.995 18.239 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -16.509 -1.376 15.720 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -17.020 -0.773 17.284 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -13.834 -1.979 15.584 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -15.216 -1.427 19.378 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -11.847 -2.459 17.130 1.00 0.00 H new ATOM 47 N LEU A 19 -18.255 -3.912 18.855 1.00 0.00 N ATOM 48 CA LEU A 19 -17.412 -4.998 19.375 1.00 0.00 C ATOM 49 C LEU A 19 -15.929 -5.001 19.753 1.00 0.00 C ATOM 50 O LEU A 19 -15.009 -4.794 18.962 1.00 0.00 O ATOM 51 CB LEU A 19 -17.868 -6.296 18.704 1.00 0.00 C ATOM 52 CG LEU A 19 -17.598 -7.674 19.313 1.00 0.00 C ATOM 53 CD1 LEU A 19 -18.228 -8.644 18.310 1.00 0.00 C ATOM 54 CD2 LEU A 19 -16.127 -8.083 19.415 1.00 0.00 C ATOM 0 H LEU A 19 -18.962 -3.689 19.555 1.00 0.00 H new ATOM 0 HA LEU A 19 -17.600 -4.784 20.427 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -18.947 -6.218 18.575 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -17.427 -6.304 17.707 1.00 0.00 H new ATOM 0 HG LEU A 19 -17.984 -7.673 20.332 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -18.088 -9.668 18.657 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -19.294 -8.434 18.221 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -17.751 -8.522 17.337 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -16.055 -9.075 19.860 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -15.684 -8.099 18.419 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -15.592 -7.366 20.038 1.00 0.00 H new ATOM 56 N GLU A 20 -15.839 -4.864 21.073 1.00 0.00 N ATOM 57 CA GLU A 20 -14.701 -4.932 21.999 1.00 0.00 C ATOM 58 C GLU A 20 -13.625 -3.863 22.200 1.00 0.00 C ATOM 59 O GLU A 20 -12.760 -4.073 23.047 1.00 0.00 O ATOM 60 CB GLU A 20 -13.959 -6.267 21.903 1.00 0.00 C ATOM 61 CG GLU A 20 -13.019 -6.483 20.718 1.00 0.00 C ATOM 62 CD GLU A 20 -11.976 -7.582 20.939 1.00 0.00 C ATOM 63 OE1 GLU A 20 -11.193 -7.559 21.913 1.00 0.00 O ATOM 64 OE2 GLU A 20 -11.933 -8.460 20.050 1.00 0.00 O ATOM 0 H GLU A 20 -16.691 -4.674 21.600 1.00 0.00 H new ATOM 0 HA GLU A 20 -15.336 -4.736 22.863 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -13.378 -6.392 22.817 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -14.704 -7.062 21.887 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -13.612 -6.732 19.838 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.504 -5.547 20.501 1.00 0.00 H new ATOM 66 N ASN A 21 -13.877 -2.736 21.539 1.00 0.00 N ATOM 67 CA ASN A 21 -13.506 -1.530 22.294 1.00 0.00 C ATOM 68 C ASN A 21 -14.790 -1.373 23.109 1.00 0.00 C ATOM 69 O ASN A 21 -14.642 -1.575 24.314 1.00 0.00 O ATOM 70 CB ASN A 21 -13.164 -0.435 21.281 1.00 0.00 C ATOM 71 CG ASN A 21 -12.652 0.824 21.982 1.00 0.00 C ATOM 72 OD1 ASN A 21 -12.885 1.050 23.168 1.00 0.00 O ATOM 73 ND2 ASN A 21 -11.850 1.652 21.318 1.00 0.00 N ATOM 0 H ASN A 21 -14.281 -2.624 20.609 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.630 -1.528 22.942 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.408 -0.801 20.587 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.048 -0.192 20.691 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.441 2.457 21.793 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.644 1.482 20.334 1.00 0.00 H new ATOM 77 N GLU A 22 -15.860 -0.785 22.581 1.00 0.00 N ATOM 78 CA GLU A 22 -17.237 -0.881 23.083 1.00 0.00 C ATOM 79 C GLU A 22 -17.409 -0.786 24.601 1.00 0.00 C ATOM 80 O GLU A 22 -17.812 0.249 25.129 1.00 0.00 O ATOM 81 CB GLU A 22 -17.925 -2.097 22.459 1.00 0.00 C ATOM 82 CG GLU A 22 -18.034 -1.720 20.980 1.00 0.00 C ATOM 83 CD GLU A 22 -18.804 -0.450 20.612 1.00 0.00 C ATOM 84 OE1 GLU A 22 -19.998 -0.686 20.328 1.00 0.00 O ATOM 85 OE2 GLU A 22 -18.220 0.633 20.390 1.00 0.00 O ATOM 0 H GLU A 22 -15.792 -0.198 21.750 1.00 0.00 H new ATOM 0 HA GLU A 22 -17.747 0.025 22.754 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -17.341 -3.006 22.600 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -18.905 -2.276 22.902 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -17.022 -1.622 20.586 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -18.500 -2.555 20.457 1.00 0.00 H new ATOM 87 N VAL A 23 -17.484 -1.897 25.329 1.00 0.00 N ATOM 88 CA VAL A 23 -16.826 -1.965 26.642 1.00 0.00 C ATOM 89 C VAL A 23 -16.312 -0.734 27.390 1.00 0.00 C ATOM 90 O VAL A 23 -16.920 -0.019 28.186 1.00 0.00 O ATOM 91 CB VAL A 23 -15.917 -3.170 26.895 1.00 0.00 C ATOM 92 CG1 VAL A 23 -15.966 -3.573 28.370 1.00 0.00 C ATOM 93 CG2 VAL A 23 -16.172 -4.456 26.106 1.00 0.00 C ATOM 0 H VAL A 23 -17.978 -2.744 25.048 1.00 0.00 H new ATOM 0 HA VAL A 23 -17.796 -2.093 27.122 1.00 0.00 H new ATOM 0 HB VAL A 23 -14.956 -2.786 26.552 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -15.315 -4.431 28.535 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -15.630 -2.739 28.986 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -16.988 -3.836 28.642 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -15.445 -5.213 26.400 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -17.178 -4.818 26.316 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -16.075 -4.254 25.039 1.00 0.00 H new ATOM 95 N ALA A 24 -15.172 -0.381 26.802 1.00 0.00 N ATOM 96 CA ALA A 24 -14.388 0.853 26.953 1.00 0.00 C ATOM 97 C ALA A 24 -14.925 2.101 26.249 1.00 0.00 C ATOM 98 O ALA A 24 -14.204 3.010 25.840 1.00 0.00 O ATOM 99 CB ALA A 24 -12.889 0.719 26.678 1.00 0.00 C ATOM 0 H ALA A 24 -14.724 -1.014 26.139 1.00 0.00 H new ATOM 0 HA ALA A 24 -14.525 1.014 28.022 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -12.406 1.686 26.818 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.456 -0.006 27.367 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -12.736 0.382 25.653 1.00 0.00 H new ATOM 101 N ARG A 25 -16.247 2.254 26.228 1.00 0.00 N ATOM 102 CA ARG A 25 -16.980 3.364 25.601 1.00 0.00 C ATOM 103 C ARG A 25 -18.418 3.402 26.122 1.00 0.00 C ATOM 104 O ARG A 25 -18.851 4.492 26.491 1.00 0.00 O ATOM 105 CB ARG A 25 -17.282 3.081 24.129 1.00 0.00 C ATOM 106 CG ARG A 25 -16.104 2.800 23.193 1.00 0.00 C ATOM 107 CD ARG A 25 -16.438 3.033 21.719 1.00 0.00 C ATOM 108 NE ARG A 25 -16.115 4.425 21.373 1.00 0.00 N ATOM 109 CZ ARG A 25 -16.270 4.905 20.132 1.00 0.00 C ATOM 110 NH1 ARG A 25 -16.583 4.145 19.074 1.00 0.00 N ATOM 111 NH2 ARG A 25 -16.016 6.208 19.954 1.00 0.00 N ATOM 0 H ARG A 25 -16.871 1.578 26.668 1.00 0.00 H new ATOM 0 HA ARG A 25 -16.365 4.244 25.789 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -17.954 2.224 24.085 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -17.828 3.936 23.730 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -15.265 3.437 23.474 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -15.780 1.768 23.327 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -15.870 2.347 21.091 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -17.494 2.834 21.535 1.00 0.00 H new ATOM 0 HE ARG A 25 -15.761 5.045 22.101 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -16.717 3.140 19.189 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -16.687 4.571 18.153 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -15.720 6.782 20.743 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.118 6.626 19.029 1.00 0.00 H new ATOM 118 N LEU A 26 -19.093 2.256 26.131 1.00 0.00 N ATOM 119 CA LEU A 26 -20.345 2.084 26.882 1.00 0.00 C ATOM 120 C LEU A 26 -19.975 1.891 28.354 1.00 0.00 C ATOM 121 O LEU A 26 -19.230 2.678 28.937 1.00 0.00 O ATOM 122 CB LEU A 26 -21.030 0.865 26.262 1.00 0.00 C ATOM 123 CG LEU A 26 -21.245 1.069 24.761 1.00 0.00 C ATOM 124 CD1 LEU A 26 -21.434 -0.243 23.999 1.00 0.00 C ATOM 125 CD2 LEU A 26 -22.386 2.062 24.529 1.00 0.00 C ATOM 0 H LEU A 26 -18.795 1.423 25.624 1.00 0.00 H new ATOM 0 HA LEU A 26 -21.026 2.934 26.834 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -20.422 -0.024 26.430 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -21.989 0.693 26.751 1.00 0.00 H new ATOM 0 HG LEU A 26 -20.333 1.498 24.346 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -21.582 -0.031 22.940 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -20.549 -0.867 24.124 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -22.306 -0.768 24.389 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -22.534 2.203 23.458 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -23.302 1.674 24.974 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -22.136 3.018 24.989 1.00 0.00 H new ATOM 127 N LYS A 27 -20.467 0.851 29.022 1.00 0.00 N ATOM 128 CA LYS A 27 -19.924 0.145 30.191 1.00 0.00 C ATOM 129 C LYS A 27 -18.951 0.905 31.095 1.00 0.00 C ATOM 130 O LYS A 27 -19.386 1.725 31.902 1.00 0.00 O ATOM 131 CB LYS A 27 -19.486 -1.282 29.854 1.00 0.00 C ATOM 132 CG LYS A 27 -20.621 -2.295 29.689 1.00 0.00 C ATOM 133 CD LYS A 27 -20.230 -3.770 29.804 1.00 0.00 C ATOM 134 CE LYS A 27 -21.538 -4.563 29.863 1.00 0.00 C ATOM 135 NZ LYS A 27 -22.222 -4.673 28.567 1.00 0.00 N ATOM 0 H LYS A 27 -21.351 0.434 28.730 1.00 0.00 H new ATOM 0 HA LYS A 27 -20.786 0.075 30.854 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -18.906 -1.258 28.931 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -18.819 -1.634 30.640 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -21.382 -2.082 30.440 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -21.082 -2.137 28.714 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -19.627 -4.079 28.950 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -19.630 -3.944 30.697 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -21.329 -5.564 30.239 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -22.209 -4.087 30.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -23.089 -5.236 28.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -22.468 -3.723 28.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -21.594 -5.138 27.881 1.00 0.00 H new ATOM 140 N LYS A 28 -17.739 1.101 30.584 1.00 0.00 N ATOM 141 CA LYS A 28 -16.544 1.610 31.274 1.00 0.00 C ATOM 142 C LYS A 28 -16.309 3.121 31.240 1.00 0.00 C ATOM 143 O LYS A 28 -15.197 3.619 31.400 1.00 0.00 O ATOM 144 CB LYS A 28 -15.249 0.827 31.054 1.00 0.00 C ATOM 145 CG LYS A 28 -15.272 -0.582 31.649 1.00 0.00 C ATOM 146 CD LYS A 28 -13.942 -1.231 31.259 1.00 0.00 C ATOM 147 CE LYS A 28 -12.663 -0.427 31.501 1.00 0.00 C ATOM 148 NZ LYS A 28 -11.529 -1.337 31.290 1.00 0.00 N ATOM 0 H LYS A 28 -17.546 0.895 29.604 1.00 0.00 H new ATOM 0 HA LYS A 28 -16.848 1.400 32.300 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -15.055 0.756 29.984 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.420 1.383 31.492 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -15.384 -0.545 32.733 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -16.114 -1.155 31.260 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.855 -2.172 31.803 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.987 -1.479 30.198 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.607 0.421 30.819 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.649 -0.023 32.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.638 -0.824 31.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.593 -2.132 31.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.552 -1.701 30.316 1.00 0.00 H new ATOM 153 N LEU A 29 -17.401 3.758 30.827 1.00 0.00 N ATOM 154 CA LEU A 29 -17.401 5.209 30.591 1.00 0.00 C ATOM 155 C LEU A 29 -18.806 5.743 30.877 1.00 0.00 C ATOM 156 O LEU A 29 -18.961 6.686 31.651 1.00 0.00 O ATOM 157 CB LEU A 29 -17.118 5.540 29.124 1.00 0.00 C ATOM 158 CG LEU A 29 -17.293 7.007 28.720 1.00 0.00 C ATOM 159 CD1 LEU A 29 -16.429 8.002 29.496 1.00 0.00 C ATOM 160 CD2 LEU A 29 -17.141 7.332 27.233 1.00 0.00 C ATOM 0 H LEU A 29 -18.295 3.301 30.648 1.00 0.00 H new ATOM 0 HA LEU A 29 -16.635 5.649 31.229 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -16.095 5.241 28.896 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -17.775 4.932 28.502 1.00 0.00 H new ATOM 0 HG LEU A 29 -18.341 7.134 28.990 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -16.625 9.012 29.137 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -16.669 7.941 30.558 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -15.376 7.763 29.348 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -17.287 8.401 27.077 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -16.142 7.050 26.899 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -17.885 6.777 26.661 1.00 0.00 H new ATOM 162 N VAL A 30 -19.837 5.096 30.342 1.00 0.00 N ATOM 163 CA VAL A 30 -21.244 5.490 30.509 1.00 0.00 C ATOM 164 C VAL A 30 -21.883 4.918 31.775 1.00 0.00 C ATOM 165 O VAL A 30 -22.409 5.704 32.562 1.00 0.00 O ATOM 166 CB VAL A 30 -22.074 5.149 29.269 1.00 0.00 C ATOM 167 CG1 VAL A 30 -23.546 5.561 29.350 1.00 0.00 C ATOM 168 CG2 VAL A 30 -21.365 5.838 28.103 1.00 0.00 C ATOM 0 H VAL A 30 -19.721 4.263 29.765 1.00 0.00 H new ATOM 0 HA VAL A 30 -21.240 6.573 30.629 1.00 0.00 H new ATOM 0 HB VAL A 30 -22.125 4.066 29.154 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -24.054 5.279 28.428 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -24.019 5.057 30.193 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -23.615 6.640 29.487 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -21.906 5.637 27.178 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -21.335 6.913 28.279 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -20.348 5.456 28.019 1.00 0.00 H new