USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=0 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 : no HD1:sc= -4.81! C(o=-4.8!,f=-8.7!) USER MOD Single : A 21 ASN : amide:sc= -0.0325 K(o=-0.032,f=-0.99) 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 -13.788 -5.343 16.211 1.00 0.00 N ATOM 34 CA HIS A 18 -14.932 -5.849 16.984 1.00 0.00 C ATOM 35 C HIS A 18 -14.665 -7.060 17.880 1.00 0.00 C ATOM 36 O HIS A 18 -14.255 -8.106 17.379 1.00 0.00 O ATOM 37 CB HIS A 18 -16.027 -6.315 16.023 1.00 0.00 C ATOM 38 CG HIS A 18 -17.353 -5.551 16.068 1.00 0.00 C ATOM 39 ND1 HIS A 18 -18.394 -5.996 15.371 1.00 0.00 N ATOM 40 CD2 HIS A 18 -17.726 -4.633 16.956 1.00 0.00 C ATOM 41 CE1 HIS A 18 -19.472 -5.390 15.863 1.00 0.00 C ATOM 42 NE2 HIS A 18 -19.033 -4.499 16.748 1.00 0.00 N ATOM 0 HA HIS A 18 -15.197 -5.006 17.621 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -15.635 -6.257 15.007 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -16.233 -7.366 16.226 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -17.111 -4.117 17.678 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -20.501 -5.583 15.596 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -19.622 -3.804 17.207 1.00 0.00 H new ATOM 47 N LEU A 19 -15.044 -6.969 19.151 1.00 0.00 N ATOM 48 CA LEU A 19 -16.147 -6.187 19.728 1.00 0.00 C ATOM 49 C LEU A 19 -15.929 -5.979 21.229 1.00 0.00 C ATOM 50 O LEU A 19 -15.879 -6.832 22.113 1.00 0.00 O ATOM 51 CB LEU A 19 -17.471 -6.738 19.194 1.00 0.00 C ATOM 52 CG LEU A 19 -18.764 -6.691 20.012 1.00 0.00 C ATOM 53 CD1 LEU A 19 -19.154 -5.294 20.499 1.00 0.00 C ATOM 54 CD2 LEU A 19 -19.892 -7.210 19.118 1.00 0.00 C ATOM 0 H LEU A 19 -14.545 -7.486 19.875 1.00 0.00 H new ATOM 0 HA LEU A 19 -16.185 -5.148 19.400 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -17.673 -6.216 18.259 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -17.297 -7.784 18.944 1.00 0.00 H new ATOM 0 HG LEU A 19 -18.600 -7.296 20.904 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -20.081 -5.353 21.069 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -18.362 -4.896 21.134 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -19.297 -4.636 19.641 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -20.832 -7.191 19.670 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -19.977 -6.577 18.235 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -19.672 -8.233 18.812 1.00 0.00 H new ATOM 56 N GLU A 20 -15.686 -4.676 21.344 1.00 0.00 N ATOM 57 CA GLU A 20 -14.925 -4.085 22.453 1.00 0.00 C ATOM 58 C GLU A 20 -15.063 -2.572 22.628 1.00 0.00 C ATOM 59 O GLU A 20 -15.360 -2.043 23.699 1.00 0.00 O ATOM 60 CB GLU A 20 -13.477 -4.575 22.377 1.00 0.00 C ATOM 61 CG GLU A 20 -12.636 -4.608 21.100 1.00 0.00 C ATOM 62 CD GLU A 20 -11.968 -3.254 20.853 1.00 0.00 C ATOM 63 OE1 GLU A 20 -10.865 -3.005 21.385 1.00 0.00 O ATOM 64 OE2 GLU A 20 -12.539 -2.535 20.004 1.00 0.00 O ATOM 0 H GLU A 20 -16.013 -3.989 20.665 1.00 0.00 H new ATOM 0 HA GLU A 20 -15.378 -4.443 23.378 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -12.917 -3.971 23.091 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -13.484 -5.596 22.759 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.875 -5.384 21.180 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -13.267 -4.867 20.250 1.00 0.00 H new ATOM 66 N ASN A 21 -14.904 -1.889 21.497 1.00 0.00 N ATOM 67 CA ASN A 21 -15.041 -0.441 21.284 1.00 0.00 C ATOM 68 C ASN A 21 -16.490 -0.049 20.987 1.00 0.00 C ATOM 69 O ASN A 21 -16.968 0.647 20.092 1.00 0.00 O ATOM 70 CB ASN A 21 -14.249 -0.210 19.995 1.00 0.00 C ATOM 71 CG ASN A 21 -13.672 1.207 19.999 1.00 0.00 C ATOM 72 OD1 ASN A 21 -13.557 1.965 20.959 1.00 0.00 O ATOM 73 ND2 ASN A 21 -13.051 1.525 18.866 1.00 0.00 N ATOM 0 H ASN A 21 -14.656 -2.369 20.632 1.00 0.00 H new ATOM 0 HA ASN A 21 -14.712 0.124 22.156 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -13.445 -0.941 19.913 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.895 -0.349 19.128 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.497 2.380 18.811 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.129 0.914 18.053 1.00 0.00 H new ATOM 77 N GLU A 22 -17.232 -0.632 21.925 1.00 0.00 N ATOM 78 CA GLU A 22 -18.688 -0.748 22.086 1.00 0.00 C ATOM 79 C GLU A 22 -19.208 -1.167 23.462 1.00 0.00 C ATOM 80 O GLU A 22 -19.866 -0.354 24.110 1.00 0.00 O ATOM 81 CB GLU A 22 -19.192 -1.758 21.052 1.00 0.00 C ATOM 82 CG GLU A 22 -19.600 -1.093 19.737 1.00 0.00 C ATOM 83 CD GLU A 22 -20.516 -1.849 18.772 1.00 0.00 C ATOM 84 OE1 GLU A 22 -20.407 -3.082 18.594 1.00 0.00 O ATOM 85 OE2 GLU A 22 -21.250 -1.101 18.092 1.00 0.00 O ATOM 0 H GLU A 22 -16.763 -1.101 22.700 1.00 0.00 H new ATOM 0 HA GLU A 22 -19.069 0.264 21.950 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -18.412 -2.494 20.857 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -20.045 -2.299 21.462 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -20.089 -0.151 19.984 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -18.686 -0.846 19.197 1.00 0.00 H new ATOM 87 N VAL A 23 -18.518 -2.108 24.100 1.00 0.00 N ATOM 88 CA VAL A 23 -18.382 -2.222 25.559 1.00 0.00 C ATOM 89 C VAL A 23 -17.691 -1.004 26.178 1.00 0.00 C ATOM 90 O VAL A 23 -18.285 -0.336 27.022 1.00 0.00 O ATOM 91 CB VAL A 23 -17.741 -3.571 25.886 1.00 0.00 C ATOM 92 CG1 VAL A 23 -17.690 -3.766 27.403 1.00 0.00 C ATOM 93 CG2 VAL A 23 -18.519 -4.737 25.271 1.00 0.00 C ATOM 0 H VAL A 23 -18.017 -2.843 23.601 1.00 0.00 H new ATOM 0 HA VAL A 23 -19.364 -2.210 26.032 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.736 -3.563 25.464 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -17.232 -4.729 27.631 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.099 -2.968 27.853 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -18.702 -3.740 27.807 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -18.030 -5.677 25.528 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -19.537 -4.740 25.660 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -18.545 -4.626 24.187 1.00 0.00 H new ATOM 95 N ALA A 24 -16.562 -0.627 25.583 1.00 0.00 N ATOM 96 CA ALA A 24 -15.700 0.527 25.871 1.00 0.00 C ATOM 97 C ALA A 24 -16.154 1.786 25.130 1.00 0.00 C ATOM 98 O ALA A 24 -15.517 2.829 24.991 1.00 0.00 O ATOM 99 CB ALA A 24 -14.248 0.159 25.557 1.00 0.00 C ATOM 0 H ALA A 24 -16.186 -1.174 24.809 1.00 0.00 H new ATOM 0 HA ALA A 24 -15.778 0.770 26.931 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.603 1.012 25.769 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -13.946 -0.687 26.174 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -14.160 -0.110 24.504 1.00 0.00 H new ATOM 101 N ARG A 25 -17.476 1.739 24.989 1.00 0.00 N ATOM 102 CA ARG A 25 -18.372 2.775 24.456 1.00 0.00 C ATOM 103 C ARG A 25 -19.854 2.540 24.757 1.00 0.00 C ATOM 104 O ARG A 25 -20.718 2.298 23.917 1.00 0.00 O ATOM 105 CB ARG A 25 -18.388 2.964 22.938 1.00 0.00 C ATOM 106 CG ARG A 25 -17.022 3.277 22.323 1.00 0.00 C ATOM 107 CD ARG A 25 -17.076 3.611 20.832 1.00 0.00 C ATOM 108 NE ARG A 25 -16.995 5.041 20.502 1.00 0.00 N ATOM 109 CZ ARG A 25 -16.739 5.479 19.261 1.00 0.00 C ATOM 110 NH1 ARG A 25 -16.269 4.654 18.315 1.00 0.00 N ATOM 111 NH2 ARG A 25 -16.811 6.807 19.100 1.00 0.00 N ATOM 0 H ARG A 25 -17.997 0.907 25.267 1.00 0.00 H new ATOM 0 HA ARG A 25 -17.939 3.637 24.964 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -18.781 2.059 22.476 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -19.077 3.772 22.692 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -16.578 4.117 22.858 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -16.363 2.421 22.470 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -16.258 3.093 20.331 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -18.004 3.213 20.421 1.00 0.00 H new ATOM 0 HE ARG A 25 -17.139 5.725 21.245 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -16.099 3.672 18.533 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -16.081 5.008 17.377 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -17.047 7.405 19.892 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.630 7.220 18.185 1.00 0.00 H new ATOM 118 N LEU A 26 -19.930 2.423 26.080 1.00 0.00 N ATOM 119 CA LEU A 26 -21.083 2.287 26.982 1.00 0.00 C ATOM 120 C LEU A 26 -20.760 2.191 28.474 1.00 0.00 C ATOM 121 O LEU A 26 -20.922 3.195 29.164 1.00 0.00 O ATOM 122 CB LEU A 26 -21.812 0.997 26.601 1.00 0.00 C ATOM 123 CG LEU A 26 -23.328 1.206 26.650 1.00 0.00 C ATOM 124 CD1 LEU A 26 -23.706 2.329 25.683 1.00 0.00 C ATOM 125 CD2 LEU A 26 -24.114 -0.025 26.198 1.00 0.00 C ATOM 0 H LEU A 26 -19.067 2.421 26.624 1.00 0.00 H new ATOM 0 HA LEU A 26 -21.665 3.200 26.855 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -21.514 0.685 25.600 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -21.527 0.196 27.283 1.00 0.00 H new ATOM 0 HG LEU A 26 -23.575 1.430 27.688 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -24.784 2.485 25.711 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -23.198 3.248 25.976 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -23.405 2.055 24.672 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -25.182 0.184 26.255 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -23.846 -0.270 25.170 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -23.875 -0.868 26.846 1.00 0.00 H new ATOM 127 N LYS A 27 -19.888 1.249 28.826 1.00 0.00 N ATOM 128 CA LYS A 27 -19.623 0.818 30.206 1.00 0.00 C ATOM 129 C LYS A 27 -18.574 1.635 30.963 1.00 0.00 C ATOM 130 O LYS A 27 -18.720 1.917 32.151 1.00 0.00 O ATOM 131 CB LYS A 27 -19.370 -0.677 30.410 1.00 0.00 C ATOM 132 CG LYS A 27 -20.410 -1.228 31.387 1.00 0.00 C ATOM 133 CD LYS A 27 -19.718 -2.459 31.975 1.00 0.00 C ATOM 134 CE LYS A 27 -19.379 -3.605 31.019 1.00 0.00 C ATOM 135 NZ LYS A 27 -20.588 -4.326 30.597 1.00 0.00 N ATOM 0 H LYS A 27 -19.326 0.745 28.140 1.00 0.00 H new ATOM 0 HA LYS A 27 -20.592 1.035 30.655 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -19.432 -1.203 29.457 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -18.365 -0.839 30.799 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -20.663 -0.501 32.159 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -21.339 -1.491 30.881 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -18.792 -2.131 32.447 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -20.355 -2.857 32.765 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -18.865 -3.210 30.143 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -18.692 -4.297 31.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -20.325 -5.096 29.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -21.065 -4.723 31.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -21.231 -3.670 30.110 1.00 0.00 H new ATOM 140 N LYS A 28 -17.609 2.241 30.277 1.00 0.00 N ATOM 141 CA LYS A 28 -16.546 3.091 30.832 1.00 0.00 C ATOM 142 C LYS A 28 -17.113 4.496 31.049 1.00 0.00 C ATOM 143 O LYS A 28 -16.604 5.146 31.962 1.00 0.00 O ATOM 144 CB LYS A 28 -15.285 3.146 29.969 1.00 0.00 C ATOM 145 CG LYS A 28 -14.545 1.808 29.997 1.00 0.00 C ATOM 146 CD LYS A 28 -14.069 1.308 31.363 1.00 0.00 C ATOM 147 CE LYS A 28 -13.309 -0.010 31.206 1.00 0.00 C ATOM 148 NZ LYS A 28 -12.884 -0.607 32.482 1.00 0.00 N ATOM 0 H LYS A 28 -17.539 2.151 29.263 1.00 0.00 H new ATOM 0 HA LYS A 28 -16.229 2.648 31.776 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -15.553 3.396 28.943 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.627 3.937 30.329 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -15.199 1.049 29.567 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.676 1.887 29.343 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.425 2.055 31.828 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.923 1.167 32.025 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.941 -0.722 30.675 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.430 0.160 30.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.376 -1.496 32.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.255 0.054 32.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.720 -0.801 33.070 1.00 0.00 H new ATOM 153 N LEU A 29 -18.088 4.993 30.293 1.00 0.00 N ATOM 154 CA LEU A 29 -18.903 6.147 30.702 1.00 0.00 C ATOM 155 C LEU A 29 -20.079 5.847 31.633 1.00 0.00 C ATOM 156 O LEU A 29 -20.241 6.514 32.654 1.00 0.00 O ATOM 157 CB LEU A 29 -19.333 6.796 29.385 1.00 0.00 C ATOM 158 CG LEU A 29 -20.093 8.112 29.561 1.00 0.00 C ATOM 159 CD1 LEU A 29 -19.250 9.261 30.118 1.00 0.00 C ATOM 160 CD2 LEU A 29 -20.636 8.727 28.268 1.00 0.00 C ATOM 0 H LEU A 29 -18.340 4.613 29.381 1.00 0.00 H new ATOM 0 HA LEU A 29 -18.312 6.810 31.334 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -18.448 6.978 28.775 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -19.961 6.096 28.834 1.00 0.00 H new ATOM 0 HG LEU A 29 -20.881 7.780 30.237 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -19.868 10.154 30.210 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -18.862 8.985 31.099 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -18.419 9.463 29.443 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -21.158 9.656 28.498 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -19.809 8.934 27.588 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -21.328 8.029 27.796 1.00 0.00 H new ATOM 162 N VAL A 30 -20.868 4.801 31.408 1.00 0.00 N ATOM 163 CA VAL A 30 -21.943 4.433 32.341 1.00 0.00 C ATOM 164 C VAL A 30 -21.392 3.378 33.302 1.00 0.00 C ATOM 165 O VAL A 30 -21.380 2.183 33.008 1.00 0.00 O ATOM 166 CB VAL A 30 -23.342 4.025 31.874 1.00 0.00 C ATOM 167 CG1 VAL A 30 -24.390 4.411 32.919 1.00 0.00 C ATOM 168 CG2 VAL A 30 -23.672 4.569 30.482 1.00 0.00 C ATOM 0 H VAL A 30 -20.789 4.192 30.594 1.00 0.00 H new ATOM 0 HA VAL A 30 -22.187 5.405 32.770 1.00 0.00 H new ATOM 0 HB VAL A 30 -23.359 2.940 31.776 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -25.379 4.113 32.570 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -24.170 3.905 33.859 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -24.370 5.490 33.074 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -24.675 4.252 30.196 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -23.626 5.658 30.497 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -22.951 4.185 29.761 1.00 0.00 H new