USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 0 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 13 SER OG : rot 100:sc= 1.29 USER MOD Single : A 18 LYS NZ :NH3+ -177:sc= -1.77 (180deg=-1.79!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 1.985 10.489 0.499 1.00 0.00 N ATOM 47 CA GLU A 7 1.971 9.089 1.041 1.00 0.00 C ATOM 48 C GLU A 7 1.017 8.159 0.191 1.00 0.00 C ATOM 49 O GLU A 7 0.676 7.046 0.598 1.00 0.00 O ATOM 50 CB GLU A 7 1.594 9.189 2.552 1.00 0.00 C ATOM 51 CG GLU A 7 2.449 10.168 3.420 1.00 0.00 C ATOM 52 CD GLU A 7 2.620 9.842 4.893 1.00 0.00 C ATOM 53 OE1 GLU A 7 3.355 8.900 5.258 1.00 0.00 O ATOM 54 OE2 GLU A 7 1.998 10.559 5.702 1.00 0.00 O ATOM 0 HA GLU A 7 2.948 8.612 0.960 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.550 9.493 2.624 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.667 8.193 2.989 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.441 10.232 2.974 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.002 11.159 3.346 1.00 0.00 H new ATOM 55 N PHE A 8 0.517 8.645 -0.975 1.00 0.00 N ATOM 56 CA PHE A 8 -0.377 7.863 -1.893 1.00 0.00 C ATOM 57 C PHE A 8 0.387 6.708 -2.651 1.00 0.00 C ATOM 58 O PHE A 8 -0.224 5.718 -3.055 1.00 0.00 O ATOM 59 CB PHE A 8 -1.078 8.779 -2.950 1.00 0.00 C ATOM 60 CG PHE A 8 -2.419 8.279 -3.528 1.00 0.00 C ATOM 61 CD1 PHE A 8 -2.428 7.289 -4.522 1.00 0.00 C ATOM 62 CD2 PHE A 8 -3.633 8.752 -3.025 1.00 0.00 C ATOM 63 CE1 PHE A 8 -3.637 6.781 -4.992 1.00 0.00 C ATOM 64 CE2 PHE A 8 -4.840 8.242 -3.495 1.00 0.00 C ATOM 65 CZ PHE A 8 -4.839 7.256 -4.480 1.00 0.00 C ATOM 0 H PHE A 8 0.717 9.587 -1.312 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.130 7.416 -1.244 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.248 9.754 -2.494 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.387 8.931 -3.779 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.496 6.920 -4.924 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.635 9.520 -2.265 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.640 6.017 -5.755 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -5.775 8.609 -3.097 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.775 6.860 -4.846 1.00 0.00 H new ATOM 66 N GLY A 9 1.701 6.886 -2.895 1.00 0.00 N ATOM 67 CA GLY A 9 2.607 5.794 -3.398 1.00 0.00 C ATOM 68 C GLY A 9 3.116 4.852 -2.234 1.00 0.00 C ATOM 69 O GLY A 9 3.376 3.662 -2.419 1.00 0.00 O ATOM 0 H GLY A 9 2.176 7.778 -2.755 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.076 5.197 -4.139 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.464 6.240 -3.903 1.00 0.00 H new ATOM 70 N VAL A 10 3.197 5.397 -1.001 1.00 0.00 N ATOM 71 CA VAL A 10 3.167 4.618 0.283 1.00 0.00 C ATOM 72 C VAL A 10 1.870 3.716 0.364 1.00 0.00 C ATOM 73 O VAL A 10 1.881 2.638 0.965 1.00 0.00 O ATOM 74 CB VAL A 10 3.322 5.592 1.518 1.00 0.00 C ATOM 75 CG1 VAL A 10 3.882 4.961 2.815 1.00 0.00 C ATOM 76 CG2 VAL A 10 4.298 6.781 1.208 1.00 0.00 C ATOM 0 H VAL A 10 3.287 6.402 -0.854 1.00 0.00 H new ATOM 0 HA VAL A 10 4.016 3.935 0.310 1.00 0.00 H new ATOM 0 HB VAL A 10 2.290 5.902 1.682 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.944 5.722 3.593 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.221 4.159 3.144 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.876 4.556 2.623 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.376 7.426 2.083 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.283 6.387 0.959 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.914 7.357 0.366 1.00 0.00 H new ATOM 77 N VAL A 11 0.753 4.162 -0.245 1.00 0.00 N ATOM 78 CA VAL A 11 -0.580 3.479 -0.226 1.00 0.00 C ATOM 79 C VAL A 11 -0.605 2.260 -1.215 1.00 0.00 C ATOM 80 O VAL A 11 -1.019 1.146 -0.884 1.00 0.00 O ATOM 81 CB VAL A 11 -1.774 4.507 -0.521 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.161 3.844 -0.320 1.00 0.00 C ATOM 83 CG2 VAL A 11 -1.735 5.682 0.492 1.00 0.00 C ATOM 0 H VAL A 11 0.740 5.030 -0.781 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.737 3.089 0.780 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.641 4.839 -1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.946 4.571 -0.529 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.261 2.997 -0.999 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.253 3.497 0.709 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.551 6.372 0.280 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.842 5.293 1.505 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.784 6.207 0.404 1.00 0.00 H new ATOM 84 N LEU A 12 -0.245 2.500 -2.499 1.00 0.00 N ATOM 85 CA LEU A 12 -0.221 1.455 -3.578 1.00 0.00 C ATOM 86 C LEU A 12 0.891 0.367 -3.368 1.00 0.00 C ATOM 87 O LEU A 12 0.847 -0.751 -3.883 1.00 0.00 O ATOM 88 CB LEU A 12 -0.017 2.153 -4.972 1.00 0.00 C ATOM 89 CG LEU A 12 -0.971 3.355 -5.200 1.00 0.00 C ATOM 90 CD1 LEU A 12 -1.267 3.687 -6.661 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.374 2.944 -4.566 1.00 0.00 C ATOM 0 H LEU A 12 0.039 3.423 -2.827 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.178 0.935 -3.538 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.015 2.496 -5.052 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.171 1.420 -5.764 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.481 4.224 -4.761 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.942 4.541 -6.710 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.337 3.930 -7.175 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.733 2.827 -7.142 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.086 3.758 -4.699 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.749 2.049 -5.062 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.248 2.743 -3.502 1.00 0.00 H new ATOM 92 N SER A 13 1.989 0.751 -2.660 1.00 0.00 N ATOM 93 CA SER A 13 2.960 -0.215 -2.049 1.00 0.00 C ATOM 94 C SER A 13 2.418 -0.981 -0.777 1.00 0.00 C ATOM 95 O SER A 13 2.866 -2.086 -0.461 1.00 0.00 O ATOM 96 CB SER A 13 4.293 0.514 -1.727 1.00 0.00 C ATOM 97 OG SER A 13 4.713 1.385 -2.778 1.00 0.00 O ATOM 0 H SER A 13 2.229 1.728 -2.495 1.00 0.00 H new ATOM 0 HA SER A 13 3.123 -0.992 -2.796 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.175 1.090 -0.809 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.071 -0.226 -1.541 1.00 0.00 H new ATOM 0 HG SER A 13 4.472 2.308 -2.554 1.00 0.00 H new ATOM 98 N VAL A 14 1.447 -0.380 -0.063 1.00 0.00 N ATOM 99 CA VAL A 14 0.549 -1.124 0.883 1.00 0.00 C ATOM 100 C VAL A 14 -0.377 -2.128 0.081 1.00 0.00 C ATOM 101 O VAL A 14 -0.659 -3.219 0.578 1.00 0.00 O ATOM 102 CB VAL A 14 -0.288 -0.146 1.782 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.689 -0.711 2.203 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.388 0.255 3.118 1.00 0.00 C ATOM 0 H VAL A 14 1.253 0.620 -0.114 1.00 0.00 H new ATOM 0 HA VAL A 14 1.174 -1.706 1.561 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.378 0.715 1.119 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.206 0.022 2.822 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.282 -0.916 1.311 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.554 -1.633 2.769 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.266 0.931 3.668 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.572 -0.638 3.715 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.335 0.754 2.911 1.00 0.00 H new ATOM 105 N ASP A 15 -0.747 -1.758 -1.157 1.00 0.00 N ATOM 106 CA ASP A 15 -1.539 -2.615 -2.102 1.00 0.00 C ATOM 107 C ASP A 15 -0.697 -3.856 -2.607 1.00 0.00 C ATOM 108 O ASP A 15 -1.224 -4.941 -2.847 1.00 0.00 O ATOM 109 CB ASP A 15 -2.063 -1.699 -3.246 1.00 0.00 C ATOM 110 CG ASP A 15 -3.366 -0.937 -2.967 1.00 0.00 C ATOM 111 OD1 ASP A 15 -3.341 0.047 -2.189 1.00 0.00 O ATOM 112 OD2 ASP A 15 -4.409 -1.301 -3.546 1.00 0.00 O ATOM 0 H ASP A 15 -0.509 -0.847 -1.549 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.397 -3.060 -1.598 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.287 -0.972 -3.485 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.210 -2.312 -4.135 1.00 0.00 H new ATOM 113 N ALA A 16 0.638 -3.659 -2.765 1.00 0.00 N ATOM 114 CA ALA A 16 1.653 -4.763 -2.763 1.00 0.00 C ATOM 115 C ALA A 16 1.614 -5.675 -1.470 1.00 0.00 C ATOM 116 O ALA A 16 2.034 -6.832 -1.497 1.00 0.00 O ATOM 117 CB ALA A 16 3.050 -4.126 -2.963 1.00 0.00 C ATOM 0 H ALA A 16 1.048 -2.734 -2.898 1.00 0.00 H new ATOM 0 HA ALA A 16 1.414 -5.443 -3.580 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.809 -4.908 -2.966 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.074 -3.593 -3.914 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.251 -3.428 -2.151 1.00 0.00 H new ATOM 118 N LEU A 17 1.177 -5.076 -0.344 1.00 0.00 N ATOM 119 CA LEU A 17 0.722 -5.830 0.874 1.00 0.00 C ATOM 120 C LEU A 17 -0.790 -6.251 0.901 1.00 0.00 C ATOM 121 O LEU A 17 -1.220 -7.002 1.784 1.00 0.00 O ATOM 122 CB LEU A 17 1.063 -4.956 2.137 1.00 0.00 C ATOM 123 CG LEU A 17 2.568 -4.547 2.185 1.00 0.00 C ATOM 124 CD1 LEU A 17 2.922 -3.440 3.179 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.384 -5.829 2.579 1.00 0.00 C ATOM 0 H LEU A 17 1.124 -4.063 -0.239 1.00 0.00 H new ATOM 0 HA LEU A 17 1.256 -6.780 0.862 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.445 -4.058 2.133 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.811 -5.512 3.040 1.00 0.00 H new ATOM 0 HG LEU A 17 2.809 -4.146 1.201 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.991 -3.235 3.130 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.367 -2.536 2.929 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.660 -3.759 4.188 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.445 -5.585 2.624 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.052 -6.186 3.554 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.222 -6.607 1.833 1.00 0.00 H new ATOM 126 N LYS A 18 -1.608 -5.837 -0.087 1.00 0.00 N ATOM 127 CA LYS A 18 -2.853 -6.576 -0.502 1.00 0.00 C ATOM 128 C LYS A 18 -2.499 -7.875 -1.342 1.00 0.00 C ATOM 129 O LYS A 18 -3.252 -8.839 -1.463 1.00 0.00 O ATOM 130 CB LYS A 18 -3.823 -5.590 -1.230 1.00 0.00 C ATOM 131 CG LYS A 18 -4.371 -4.509 -0.210 1.00 0.00 C ATOM 132 CD LYS A 18 -3.232 -3.771 0.504 1.00 0.00 C ATOM 133 CE LYS A 18 -3.533 -3.172 1.885 1.00 0.00 C ATOM 134 NZ LYS A 18 -4.653 -3.879 2.561 1.00 0.00 N ATOM 0 H LYS A 18 -1.440 -4.988 -0.627 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.378 -6.947 0.378 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.303 -5.096 -2.050 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.655 -6.143 -1.667 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.993 -3.789 -0.742 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.008 -4.996 0.528 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.398 -4.464 0.612 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.894 -2.964 -0.146 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.640 -3.227 2.508 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.782 -2.116 1.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.860 -3.414 3.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.498 -3.849 1.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.385 -4.869 2.733 1.00 0.00 H new ATOM 135 N LEU A 19 -1.257 -7.911 -1.882 1.00 0.00 N ATOM 136 CA LEU A 19 -0.428 -9.096 -2.264 1.00 0.00 C ATOM 137 C LEU A 19 0.242 -9.807 -1.029 1.00 0.00 C ATOM 138 O LEU A 19 0.378 -11.031 -0.968 1.00 0.00 O ATOM 139 CB LEU A 19 0.655 -8.616 -3.305 1.00 0.00 C ATOM 140 CG LEU A 19 -0.014 -7.933 -4.562 1.00 0.00 C ATOM 141 CD1 LEU A 19 1.032 -7.189 -5.392 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.732 -8.969 -5.451 1.00 0.00 C ATOM 0 H LEU A 19 -0.761 -7.042 -2.081 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.079 -9.849 -2.707 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.335 -7.912 -2.826 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.254 -9.468 -3.628 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.753 -7.223 -4.190 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.551 -6.726 -6.253 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.501 -6.418 -4.780 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.791 -7.892 -5.735 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.181 -8.465 -6.307 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.012 -9.708 -5.802 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.511 -9.467 -4.873 1.00 0.00 H new ATOM 143 N SER A 20 0.666 -8.999 -0.030 1.00 0.00 N ATOM 144 CA SER A 20 0.929 -9.484 1.372 1.00 0.00 C ATOM 145 C SER A 20 -0.164 -10.567 1.772 1.00 0.00 C ATOM 146 O SER A 20 0.055 -11.577 2.438 1.00 0.00 O ATOM 147 CB SER A 20 0.924 -8.347 2.436 1.00 0.00 C ATOM 148 OG SER A 20 1.732 -8.622 3.578 1.00 0.00 O ATOM 0 H SER A 20 0.838 -8.002 -0.156 1.00 0.00 H new ATOM 0 HA SER A 20 1.931 -9.913 1.367 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.272 -7.425 1.970 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.101 -8.172 2.762 1.00 0.00 H new ATOM 0 HG SER A 20 1.684 -7.868 4.202 1.00 0.00 H new ATOM 149 N ARG A 21 -1.428 -10.266 1.373 1.00 0.00 N ATOM 150 CA ARG A 21 -2.692 -11.004 1.714 1.00 0.00 C ATOM 151 C ARG A 21 -2.956 -12.230 0.759 1.00 0.00 C ATOM 152 O ARG A 21 -3.210 -13.359 1.183 1.00 0.00 O ATOM 153 CB ARG A 21 -3.860 -9.971 1.646 1.00 0.00 C ATOM 154 CG ARG A 21 -3.393 -8.543 2.125 1.00 0.00 C ATOM 155 CD ARG A 21 -3.979 -8.161 3.488 1.00 0.00 C ATOM 156 NE ARG A 21 -5.095 -7.196 3.273 1.00 0.00 N ATOM 157 CZ ARG A 21 -6.326 -7.314 3.756 1.00 0.00 C ATOM 158 NH1 ARG A 21 -6.724 -8.321 4.482 1.00 0.00 N ATOM 159 NH2 ARG A 21 -7.179 -6.377 3.489 1.00 0.00 N ATOM 0 H ARG A 21 -1.612 -9.462 0.773 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.607 -11.432 2.713 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.234 -9.909 0.624 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.687 -10.313 2.268 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.305 -8.520 2.182 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.689 -7.800 1.385 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.341 -9.049 4.006 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.210 -7.715 4.119 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.895 -6.373 2.705 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.075 -9.075 4.708 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.684 -8.355 4.825 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.897 -5.577 2.922 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.133 -6.439 3.846 1.00 0.00 H new