USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 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 HD1:sc= -0.874 F(o=-2,f=-0.87) USER MOD Single : A 21 ASN : amide:sc= 0.394 K(o=0.39,f=-2.3!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N HIS A 18 -15.565 -4.496 17.035 1.00 0.00 N ATOM 34 CA HIS A 18 -16.790 -3.757 17.377 1.00 0.00 C ATOM 35 C HIS A 18 -17.029 -3.906 18.880 1.00 0.00 C ATOM 36 O HIS A 18 -17.359 -2.965 19.600 1.00 0.00 O ATOM 37 CB HIS A 18 -17.969 -4.216 16.517 1.00 0.00 C ATOM 38 CG HIS A 18 -19.085 -5.080 17.107 1.00 0.00 C ATOM 39 ND1 HIS A 18 -19.815 -4.945 18.211 1.00 0.00 N flip ATOM 40 CD2 HIS A 18 -19.692 -6.039 16.414 1.00 0.00 C flip ATOM 41 CE1 HIS A 18 -20.902 -5.713 18.212 1.00 0.00 C flip ATOM 42 NE2 HIS A 18 -20.797 -6.385 17.071 1.00 0.00 N flip ATOM 0 HA HIS A 18 -16.679 -2.696 17.155 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -18.439 -3.319 16.114 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -17.553 -4.765 15.672 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -19.349 -6.463 15.482 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -21.680 -5.775 18.959 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -21.473 -7.074 16.742 1.00 0.00 H new ATOM 47 N LEU A 19 -16.941 -5.146 19.352 1.00 0.00 N ATOM 48 CA LEU A 19 -17.069 -5.689 20.712 1.00 0.00 C ATOM 49 C LEU A 19 -15.932 -5.381 21.688 1.00 0.00 C ATOM 50 O LEU A 19 -15.103 -6.213 22.052 1.00 0.00 O ATOM 51 CB LEU A 19 -17.291 -7.194 20.550 1.00 0.00 C ATOM 52 CG LEU A 19 -18.349 -7.854 21.437 1.00 0.00 C ATOM 53 CD1 LEU A 19 -19.649 -7.055 21.332 1.00 0.00 C ATOM 54 CD2 LEU A 19 -18.433 -9.342 21.088 1.00 0.00 C ATOM 0 H LEU A 19 -16.751 -5.906 18.698 1.00 0.00 H new ATOM 0 HA LEU A 19 -17.907 -5.184 21.193 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -17.558 -7.384 19.510 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -16.340 -7.695 20.732 1.00 0.00 H new ATOM 0 HG LEU A 19 -18.091 -7.832 22.496 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -20.411 -7.516 21.960 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -19.475 -6.032 21.664 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -19.989 -7.047 20.296 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -19.185 -9.821 21.715 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -18.710 -9.455 20.040 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -17.464 -9.811 21.260 1.00 0.00 H new ATOM 56 N GLU A 20 -15.656 -4.106 21.429 1.00 0.00 N ATOM 57 CA GLU A 20 -14.515 -3.309 21.903 1.00 0.00 C ATOM 58 C GLU A 20 -14.648 -1.787 21.823 1.00 0.00 C ATOM 59 O GLU A 20 -15.004 -1.255 22.874 1.00 0.00 O ATOM 60 CB GLU A 20 -13.237 -3.905 21.308 1.00 0.00 C ATOM 61 CG GLU A 20 -13.182 -4.066 19.788 1.00 0.00 C ATOM 62 CD GLU A 20 -12.936 -2.771 19.013 1.00 0.00 C ATOM 63 OE1 GLU A 20 -11.865 -2.219 19.345 1.00 0.00 O ATOM 64 OE2 GLU A 20 -13.812 -2.463 18.177 1.00 0.00 O ATOM 0 H GLU A 20 -16.272 -3.553 20.833 1.00 0.00 H new ATOM 0 HA GLU A 20 -14.475 -3.399 22.989 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -12.399 -3.278 21.612 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -13.081 -4.886 21.757 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -12.393 -4.776 19.541 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -14.121 -4.503 19.449 1.00 0.00 H new ATOM 66 N ASN A 21 -15.107 -1.373 20.645 1.00 0.00 N ATOM 67 CA ASN A 21 -15.742 -0.061 20.458 1.00 0.00 C ATOM 68 C ASN A 21 -17.247 -0.267 20.638 1.00 0.00 C ATOM 69 O ASN A 21 -18.151 -0.036 19.836 1.00 0.00 O ATOM 70 CB ASN A 21 -15.415 0.352 19.021 1.00 0.00 C ATOM 71 CG ASN A 21 -15.557 1.866 18.849 1.00 0.00 C ATOM 72 OD1 ASN A 21 -16.451 2.347 18.156 1.00 0.00 O ATOM 73 ND2 ASN A 21 -14.616 2.544 19.501 1.00 0.00 N ATOM 0 H ASN A 21 -15.052 -1.931 19.793 1.00 0.00 H new ATOM 0 HA ASN A 21 -15.401 0.702 21.157 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -14.399 0.046 18.771 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -16.082 -0.162 18.329 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -14.594 3.563 19.451 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.917 2.045 20.051 1.00 0.00 H new ATOM 77 N GLU A 22 -17.553 -0.661 21.870 1.00 0.00 N ATOM 78 CA GLU A 22 -18.809 -1.026 22.541 1.00 0.00 C ATOM 79 C GLU A 22 -18.528 -1.154 24.039 1.00 0.00 C ATOM 80 O GLU A 22 -18.847 -0.191 24.735 1.00 0.00 O ATOM 81 CB GLU A 22 -19.290 -2.401 22.072 1.00 0.00 C ATOM 82 CG GLU A 22 -20.197 -2.210 20.854 1.00 0.00 C ATOM 83 CD GLU A 22 -21.549 -1.651 21.300 1.00 0.00 C ATOM 84 OE1 GLU A 22 -22.410 -2.397 21.816 1.00 0.00 O ATOM 85 OE2 GLU A 22 -21.847 -0.518 20.867 1.00 0.00 O ATOM 0 H GLU A 22 -16.790 -0.747 22.541 1.00 0.00 H new ATOM 0 HA GLU A 22 -19.558 -0.267 22.317 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -18.439 -3.032 21.815 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -19.832 -2.906 22.872 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -19.728 -1.530 20.143 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -20.337 -3.161 20.341 1.00 0.00 H new ATOM 87 N VAL A 23 -17.549 -2.005 24.335 1.00 0.00 N ATOM 88 CA VAL A 23 -17.136 -2.208 25.731 1.00 0.00 C ATOM 89 C VAL A 23 -16.336 -1.013 26.253 1.00 0.00 C ATOM 90 O VAL A 23 -16.465 -0.690 27.433 1.00 0.00 O ATOM 91 CB VAL A 23 -16.274 -3.464 25.883 1.00 0.00 C ATOM 92 CG1 VAL A 23 -16.195 -3.935 27.337 1.00 0.00 C ATOM 93 CG2 VAL A 23 -16.910 -4.656 25.165 1.00 0.00 C ATOM 0 H VAL A 23 -17.034 -2.556 23.649 1.00 0.00 H new ATOM 0 HA VAL A 23 -18.052 -2.320 26.311 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.300 -3.184 25.482 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -15.573 -4.828 27.397 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -15.759 -3.147 27.951 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -17.197 -4.165 27.700 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -16.277 -5.535 25.289 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -17.894 -4.854 25.590 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -17.012 -4.429 24.104 1.00 0.00 H new ATOM 95 N ALA A 24 -15.608 -0.309 25.390 1.00 0.00 N ATOM 96 CA ALA A 24 -15.067 1.033 25.652 1.00 0.00 C ATOM 97 C ALA A 24 -15.964 2.259 25.475 1.00 0.00 C ATOM 98 O ALA A 24 -15.930 3.188 26.281 1.00 0.00 O ATOM 99 CB ALA A 24 -13.743 1.353 24.957 1.00 0.00 C ATOM 0 H ALA A 24 -15.369 -0.661 24.463 1.00 0.00 H new ATOM 0 HA ALA A 24 -14.940 0.892 26.725 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.432 2.365 25.216 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.981 0.645 25.282 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.871 1.278 23.877 1.00 0.00 H new ATOM 101 N ARG A 25 -16.965 2.151 24.607 1.00 0.00 N ATOM 102 CA ARG A 25 -17.909 3.263 24.412 1.00 0.00 C ATOM 103 C ARG A 25 -18.851 3.490 25.596 1.00 0.00 C ATOM 104 O ARG A 25 -19.429 4.576 25.564 1.00 0.00 O ATOM 105 CB ARG A 25 -18.674 3.061 23.102 1.00 0.00 C ATOM 106 CG ARG A 25 -18.019 3.100 21.720 1.00 0.00 C ATOM 107 CD ARG A 25 -19.072 2.708 20.682 1.00 0.00 C ATOM 108 NE ARG A 25 -19.646 3.956 20.157 1.00 0.00 N ATOM 109 CZ ARG A 25 -19.655 4.300 18.862 1.00 0.00 C ATOM 110 NH1 ARG A 25 -18.974 3.622 17.928 1.00 0.00 N ATOM 111 NH2 ARG A 25 -20.270 5.422 18.462 1.00 0.00 N ATOM 0 H ARG A 25 -17.148 1.326 24.035 1.00 0.00 H new ATOM 0 HA ARG A 25 -17.322 4.179 24.350 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -19.164 2.090 23.181 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -19.461 3.815 23.088 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -17.631 4.097 21.511 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -17.173 2.414 21.681 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -18.623 2.123 19.879 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -19.846 2.088 21.134 1.00 0.00 H new ATOM 0 HE ARG A 25 -20.066 4.604 20.824 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -18.420 2.807 18.192 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -19.010 3.920 16.953 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -20.735 6.020 19.145 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -20.273 5.678 17.475 1.00 0.00 H new ATOM 118 N LEU A 26 -19.409 2.374 26.057 1.00 0.00 N ATOM 119 CA LEU A 26 -20.157 2.293 27.320 1.00 0.00 C ATOM 120 C LEU A 26 -19.132 2.054 28.431 1.00 0.00 C ATOM 121 O LEU A 26 -18.120 2.749 28.364 1.00 0.00 O ATOM 122 CB LEU A 26 -21.205 1.187 27.176 1.00 0.00 C ATOM 123 CG LEU A 26 -21.991 1.234 25.865 1.00 0.00 C ATOM 124 CD1 LEU A 26 -22.161 -0.221 25.420 1.00 0.00 C ATOM 125 CD2 LEU A 26 -23.431 1.688 26.113 1.00 0.00 C ATOM 0 H LEU A 26 -19.357 1.484 25.561 1.00 0.00 H new ATOM 0 HA LEU A 26 -20.702 3.203 27.571 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -20.709 0.220 27.255 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -21.905 1.255 28.009 1.00 0.00 H new ATOM 0 HG LEU A 26 -21.474 1.891 25.165 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -22.718 -0.252 24.484 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -21.180 -0.674 25.274 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -22.706 -0.774 26.185 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -23.972 1.714 25.167 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -23.921 0.990 26.792 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -23.427 2.684 26.557 1.00 0.00 H new ATOM 127 N LYS A 27 -19.508 1.356 29.499 1.00 0.00 N ATOM 128 CA LYS A 27 -18.734 0.683 30.552 1.00 0.00 C ATOM 129 C LYS A 27 -17.560 1.387 31.236 1.00 0.00 C ATOM 130 O LYS A 27 -17.627 1.698 32.424 1.00 0.00 O ATOM 131 CB LYS A 27 -18.353 -0.733 30.118 1.00 0.00 C ATOM 132 CG LYS A 27 -19.714 -1.430 30.106 1.00 0.00 C ATOM 133 CD LYS A 27 -19.483 -2.887 29.704 1.00 0.00 C ATOM 134 CE LYS A 27 -20.814 -3.615 29.912 1.00 0.00 C ATOM 135 NZ LYS A 27 -20.641 -5.070 30.028 1.00 0.00 N ATOM 0 H LYS A 27 -20.505 1.229 29.674 1.00 0.00 H new ATOM 0 HA LYS A 27 -19.457 0.695 31.368 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -17.877 -0.747 29.137 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -17.659 -1.202 30.815 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -20.182 -1.373 31.089 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -20.389 -0.941 29.403 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -19.162 -2.956 28.665 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -18.697 -3.336 30.311 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -21.296 -3.236 30.813 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -21.480 -3.396 29.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -21.568 -5.520 30.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -20.205 -5.438 29.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -20.027 -5.283 30.840 1.00 0.00 H new ATOM 140 N LYS A 28 -16.578 1.796 30.438 1.00 0.00 N ATOM 141 CA LYS A 28 -15.505 2.698 30.882 1.00 0.00 C ATOM 142 C LYS A 28 -16.075 4.100 31.107 1.00 0.00 C ATOM 143 O LYS A 28 -15.687 4.797 32.043 1.00 0.00 O ATOM 144 CB LYS A 28 -14.363 2.638 29.867 1.00 0.00 C ATOM 145 CG LYS A 28 -13.143 3.506 30.181 1.00 0.00 C ATOM 146 CD LYS A 28 -12.324 2.675 31.171 1.00 0.00 C ATOM 147 CE LYS A 28 -10.915 3.202 31.450 1.00 0.00 C ATOM 148 NZ LYS A 28 -9.960 2.921 30.370 1.00 0.00 N ATOM 0 H LYS A 28 -16.498 1.514 29.461 1.00 0.00 H new ATOM 0 HA LYS A 28 -15.089 2.389 31.841 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.035 1.602 29.779 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.753 2.932 28.893 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.571 3.727 29.280 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.437 4.462 30.614 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.868 2.621 32.114 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.246 1.657 30.789 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.964 4.279 31.610 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.546 2.758 32.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.027 3.304 30.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.886 1.893 30.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.290 3.366 29.490 1.00 0.00 H new ATOM 153 N LEU A 29 -16.967 4.507 30.208 1.00 0.00 N ATOM 154 CA LEU A 29 -17.607 5.830 30.266 1.00 0.00 C ATOM 155 C LEU A 29 -18.882 5.950 31.102 1.00 0.00 C ATOM 156 O LEU A 29 -19.078 6.823 31.947 1.00 0.00 O ATOM 157 CB LEU A 29 -17.797 6.222 28.799 1.00 0.00 C ATOM 158 CG LEU A 29 -18.815 7.352 28.637 1.00 0.00 C ATOM 159 CD1 LEU A 29 -18.302 8.714 29.106 1.00 0.00 C ATOM 160 CD2 LEU A 29 -19.190 7.520 27.162 1.00 0.00 C ATOM 0 H LEU A 29 -17.270 3.936 29.419 1.00 0.00 H new ATOM 0 HA LEU A 29 -16.968 6.520 30.817 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -16.840 6.533 28.380 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -18.127 5.352 28.231 1.00 0.00 H new ATOM 0 HG LEU A 29 -19.664 7.058 29.255 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -19.078 9.465 28.960 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -18.043 8.661 30.163 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -17.419 8.988 28.529 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -19.915 8.327 27.061 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -18.297 7.760 26.585 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -19.625 6.593 26.789 1.00 0.00 H new ATOM 162 N VAL A 30 -19.697 4.899 31.121 1.00 0.00 N ATOM 163 CA VAL A 30 -20.980 4.692 31.809 1.00 0.00 C ATOM 164 C VAL A 30 -21.175 3.193 32.044 1.00 0.00 C ATOM 165 O VAL A 30 -21.371 2.489 31.054 1.00 0.00 O ATOM 166 CB VAL A 30 -22.246 5.099 31.051 1.00 0.00 C ATOM 167 CG1 VAL A 30 -23.550 4.929 31.832 1.00 0.00 C ATOM 168 CG2 VAL A 30 -22.135 6.550 30.579 1.00 0.00 C ATOM 0 H VAL A 30 -19.447 4.065 30.589 1.00 0.00 H new ATOM 0 HA VAL A 30 -20.890 5.320 32.696 1.00 0.00 H new ATOM 0 HB VAL A 30 -22.303 4.409 30.209 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -24.389 5.243 31.212 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -23.675 3.882 32.108 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -23.516 5.540 32.734 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -23.041 6.828 30.041 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -22.010 7.205 31.441 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -21.275 6.653 29.918 1.00 0.00 H new