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 89:sc= 1.23 USER MOD Single : A 18 LYS NZ :NH3+ -170:sc= -0.328 (180deg=-0.719) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 1.971 9.926 0.981 1.00 0.00 N ATOM 47 CA GLU A 7 1.743 8.504 1.404 1.00 0.00 C ATOM 48 C GLU A 7 0.637 7.799 0.531 1.00 0.00 C ATOM 49 O GLU A 7 0.104 6.750 0.902 1.00 0.00 O ATOM 50 CB GLU A 7 1.457 8.544 2.943 1.00 0.00 C ATOM 51 CG GLU A 7 2.516 9.325 3.792 1.00 0.00 C ATOM 52 CD GLU A 7 2.906 8.766 5.146 1.00 0.00 C ATOM 53 OE1 GLU A 7 2.043 8.529 6.017 1.00 0.00 O ATOM 54 OE2 GLU A 7 4.122 8.550 5.335 1.00 0.00 O ATOM 0 HA GLU A 7 2.617 7.877 1.229 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.479 8.997 3.104 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.399 7.521 3.314 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.423 9.411 3.194 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.139 10.336 3.946 1.00 0.00 H new ATOM 55 N PHE A 8 0.282 8.390 -0.634 1.00 0.00 N ATOM 56 CA PHE A 8 -0.482 7.701 -1.730 1.00 0.00 C ATOM 57 C PHE A 8 0.385 6.651 -2.524 1.00 0.00 C ATOM 58 O PHE A 8 -0.147 5.753 -3.180 1.00 0.00 O ATOM 59 CB PHE A 8 -1.084 8.739 -2.734 1.00 0.00 C ATOM 60 CG PHE A 8 -2.444 8.392 -3.374 1.00 0.00 C ATOM 61 CD1 PHE A 8 -2.519 7.421 -4.378 1.00 0.00 C ATOM 62 CD2 PHE A 8 -3.613 9.043 -2.963 1.00 0.00 C ATOM 63 CE1 PHE A 8 -3.740 7.111 -4.972 1.00 0.00 C ATOM 64 CE2 PHE A 8 -4.834 8.731 -3.559 1.00 0.00 C ATOM 65 CZ PHE A 8 -4.898 7.769 -4.559 1.00 0.00 C ATOM 0 H PHE A 8 0.512 9.359 -0.852 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.286 7.157 -1.233 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.188 9.691 -2.214 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.362 8.891 -3.536 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.623 6.908 -4.695 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.569 9.788 -2.183 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.790 6.363 -5.750 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -5.733 9.239 -3.242 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.846 7.530 -5.017 1.00 0.00 H new ATOM 66 N GLY A 9 1.725 6.815 -2.515 1.00 0.00 N ATOM 67 CA GLY A 9 2.692 5.735 -2.915 1.00 0.00 C ATOM 68 C GLY A 9 2.905 4.653 -1.782 1.00 0.00 C ATOM 69 O GLY A 9 2.968 3.448 -2.034 1.00 0.00 O ATOM 0 H GLY A 9 2.177 7.685 -2.236 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.328 5.243 -3.817 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.652 6.187 -3.164 1.00 0.00 H new ATOM 70 N VAL A 10 2.953 5.097 -0.509 1.00 0.00 N ATOM 71 CA VAL A 10 2.687 4.247 0.705 1.00 0.00 C ATOM 72 C VAL A 10 1.337 3.439 0.569 1.00 0.00 C ATOM 73 O VAL A 10 1.218 2.323 1.082 1.00 0.00 O ATOM 74 CB VAL A 10 2.733 5.138 2.009 1.00 0.00 C ATOM 75 CG1 VAL A 10 2.882 4.392 3.353 1.00 0.00 C ATOM 76 CG2 VAL A 10 3.958 6.137 1.982 1.00 0.00 C ATOM 0 H VAL A 10 3.179 6.064 -0.276 1.00 0.00 H new ATOM 0 HA VAL A 10 3.475 3.498 0.786 1.00 0.00 H new ATOM 0 HB VAL A 10 1.756 5.620 1.977 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.901 5.114 4.170 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.040 3.713 3.488 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.811 3.822 3.351 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.960 6.735 2.893 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.887 5.571 1.917 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.872 6.795 1.117 1.00 0.00 H new ATOM 77 N VAL A 11 0.348 3.978 -0.174 1.00 0.00 N ATOM 78 CA VAL A 11 -0.991 3.351 -0.407 1.00 0.00 C ATOM 79 C VAL A 11 -0.898 2.180 -1.451 1.00 0.00 C ATOM 80 O VAL A 11 -1.154 1.012 -1.151 1.00 0.00 O ATOM 81 CB VAL A 11 -2.100 4.427 -0.835 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.499 3.767 -0.963 1.00 0.00 C ATOM 83 CG2 VAL A 11 -2.259 5.518 0.249 1.00 0.00 C ATOM 0 H VAL A 11 0.449 4.878 -0.642 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.313 2.928 0.545 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.765 4.846 -1.784 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.231 4.520 -1.254 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.464 2.983 -1.720 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.786 3.334 -0.005 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.017 6.236 -0.065 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.564 5.056 1.188 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.308 6.033 0.390 1.00 0.00 H new ATOM 84 N LEU A 12 -0.619 2.513 -2.733 1.00 0.00 N ATOM 85 CA LEU A 12 -0.639 1.539 -3.878 1.00 0.00 C ATOM 86 C LEU A 12 0.513 0.476 -3.813 1.00 0.00 C ATOM 87 O LEU A 12 0.462 -0.621 -4.372 1.00 0.00 O ATOM 88 CB LEU A 12 -0.557 2.338 -5.231 1.00 0.00 C ATOM 89 CG LEU A 12 -1.545 3.535 -5.278 1.00 0.00 C ATOM 90 CD1 LEU A 12 -1.861 3.935 -6.714 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.941 3.107 -4.639 1.00 0.00 C ATOM 0 H LEU A 12 -0.372 3.462 -3.015 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.573 0.981 -3.812 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.460 2.705 -5.371 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.769 1.664 -6.061 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.073 4.356 -4.738 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.555 4.775 -6.713 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.941 4.225 -7.222 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.313 3.091 -7.236 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.631 3.950 -4.674 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.359 2.273 -5.203 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.789 2.805 -3.603 1.00 0.00 H new ATOM 92 N SER A 13 1.649 0.855 -3.163 1.00 0.00 N ATOM 93 CA SER A 13 2.677 -0.114 -2.660 1.00 0.00 C ATOM 94 C SER A 13 2.222 -0.941 -1.392 1.00 0.00 C ATOM 95 O SER A 13 2.720 -2.038 -1.132 1.00 0.00 O ATOM 96 CB SER A 13 4.012 0.630 -2.387 1.00 0.00 C ATOM 97 OG SER A 13 4.325 1.593 -3.396 1.00 0.00 O ATOM 0 H SER A 13 1.881 1.830 -2.972 1.00 0.00 H new ATOM 0 HA SER A 13 2.816 -0.853 -3.449 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.953 1.130 -1.420 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.821 -0.097 -2.321 1.00 0.00 H new ATOM 0 HG SER A 13 3.927 2.456 -3.159 1.00 0.00 H new ATOM 98 N VAL A 14 1.279 -0.388 -0.606 1.00 0.00 N ATOM 99 CA VAL A 14 0.454 -1.154 0.383 1.00 0.00 C ATOM 100 C VAL A 14 -0.612 -2.071 -0.348 1.00 0.00 C ATOM 101 O VAL A 14 -1.047 -3.036 0.280 1.00 0.00 O ATOM 102 CB VAL A 14 -0.239 -0.196 1.421 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.621 -0.723 1.964 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.582 0.108 2.698 1.00 0.00 C ATOM 0 H VAL A 14 1.057 0.607 -0.630 1.00 0.00 H new ATOM 0 HA VAL A 14 1.130 -1.805 0.938 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.351 0.700 0.810 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.031 -0.004 2.673 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.315 -0.848 1.133 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.475 -1.681 2.462 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.014 0.776 3.345 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.788 -0.822 3.228 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.523 0.584 2.421 1.00 0.00 H new ATOM 105 N ASP A 15 -0.947 -1.776 -1.615 1.00 0.00 N ATOM 106 CA ASP A 15 -1.774 -2.669 -2.497 1.00 0.00 C ATOM 107 C ASP A 15 -0.946 -3.919 -2.997 1.00 0.00 C ATOM 108 O ASP A 15 -1.421 -5.054 -3.020 1.00 0.00 O ATOM 109 CB ASP A 15 -2.378 -1.798 -3.638 1.00 0.00 C ATOM 110 CG ASP A 15 -3.680 -1.052 -3.309 1.00 0.00 C ATOM 111 OD1 ASP A 15 -4.302 -1.347 -2.260 1.00 0.00 O ATOM 112 OD2 ASP A 15 -4.085 -0.178 -4.102 1.00 0.00 O ATOM 0 H ASP A 15 -0.659 -0.912 -2.074 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.602 -3.106 -1.939 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.631 -1.064 -3.940 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.560 -2.441 -4.499 1.00 0.00 H new ATOM 113 N ALA A 16 0.347 -3.704 -3.342 1.00 0.00 N ATOM 114 CA ALA A 16 1.439 -4.727 -3.277 1.00 0.00 C ATOM 115 C ALA A 16 1.561 -5.418 -1.850 1.00 0.00 C ATOM 116 O ALA A 16 2.125 -6.501 -1.711 1.00 0.00 O ATOM 117 CB ALA A 16 2.766 -4.042 -3.681 1.00 0.00 C ATOM 0 H ALA A 16 0.674 -2.799 -3.681 1.00 0.00 H new ATOM 0 HA ALA A 16 1.199 -5.534 -3.969 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.577 -4.769 -3.641 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.679 -3.650 -4.694 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.977 -3.224 -2.993 1.00 0.00 H new ATOM 118 N LEU A 17 1.108 -4.690 -0.810 1.00 0.00 N ATOM 119 CA LEU A 17 0.810 -5.224 0.560 1.00 0.00 C ATOM 120 C LEU A 17 -0.637 -5.811 0.755 1.00 0.00 C ATOM 121 O LEU A 17 -0.925 -6.506 1.740 1.00 0.00 O ATOM 122 CB LEU A 17 1.093 -4.071 1.594 1.00 0.00 C ATOM 123 CG LEU A 17 2.590 -3.702 1.790 1.00 0.00 C ATOM 124 CD1 LEU A 17 3.466 -4.094 0.551 1.00 0.00 C ATOM 125 CD2 LEU A 17 2.903 -2.236 2.121 1.00 0.00 C ATOM 0 H LEU A 17 0.931 -3.689 -0.888 1.00 0.00 H new ATOM 0 HA LEU A 17 1.461 -6.084 0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.556 -3.179 1.273 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.679 -4.362 2.559 1.00 0.00 H new ATOM 0 HG LEU A 17 2.842 -4.290 2.672 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.504 -3.816 0.736 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.402 -5.170 0.386 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.102 -3.569 -0.332 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.980 -2.110 2.233 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.545 -1.596 1.314 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.407 -1.959 3.051 1.00 0.00 H new ATOM 126 N LYS A 18 -1.560 -5.612 -0.210 1.00 0.00 N ATOM 127 CA LYS A 18 -2.735 -6.522 -0.443 1.00 0.00 C ATOM 128 C LYS A 18 -2.297 -7.879 -1.140 1.00 0.00 C ATOM 129 O LYS A 18 -3.029 -8.860 -1.207 1.00 0.00 O ATOM 130 CB LYS A 18 -3.841 -5.740 -1.223 1.00 0.00 C ATOM 131 CG LYS A 18 -4.457 -4.596 -0.326 1.00 0.00 C ATOM 132 CD LYS A 18 -3.391 -3.649 0.229 1.00 0.00 C ATOM 133 CE LYS A 18 -3.733 -2.859 1.500 1.00 0.00 C ATOM 134 NZ LYS A 18 -5.157 -3.095 1.861 1.00 0.00 N ATOM 0 H LYS A 18 -1.525 -4.823 -0.855 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.161 -6.827 0.513 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.417 -5.309 -2.130 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.628 -6.427 -1.535 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.175 -4.025 -0.914 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.007 -5.044 0.502 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.493 -4.234 0.429 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.138 -2.933 -0.553 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.083 -3.167 2.319 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.559 -1.795 1.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.438 -2.436 2.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.757 -2.941 1.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.273 -4.073 2.195 1.00 0.00 H new ATOM 135 N LEU A 19 -1.055 -7.901 -1.670 1.00 0.00 N ATOM 136 CA LEU A 19 -0.145 -9.061 -1.912 1.00 0.00 C ATOM 137 C LEU A 19 0.693 -9.458 -0.641 1.00 0.00 C ATOM 138 O LEU A 19 0.958 -10.626 -0.346 1.00 0.00 O ATOM 139 CB LEU A 19 0.806 -8.686 -3.111 1.00 0.00 C ATOM 140 CG LEU A 19 -0.012 -8.296 -4.403 1.00 0.00 C ATOM 141 CD1 LEU A 19 0.893 -7.611 -5.427 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.671 -9.533 -5.049 1.00 0.00 C ATOM 0 H LEU A 19 -0.615 -7.031 -1.970 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.750 -9.935 -2.152 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.447 -7.854 -2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.460 -9.529 -3.335 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.797 -7.606 -4.093 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.310 -7.350 -6.310 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.316 -6.706 -4.991 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.699 -8.288 -5.711 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.226 -9.228 -5.936 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.100 -10.250 -5.332 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.353 -9.996 -4.336 1.00 0.00 H new ATOM 143 N SER A 20 1.071 -8.447 0.182 1.00 0.00 N ATOM 144 CA SER A 20 1.401 -8.685 1.642 1.00 0.00 C ATOM 145 C SER A 20 0.326 -9.715 2.233 1.00 0.00 C ATOM 146 O SER A 20 0.531 -10.595 3.069 1.00 0.00 O ATOM 147 CB SER A 20 1.408 -7.419 2.544 1.00 0.00 C ATOM 148 OG SER A 20 2.603 -7.264 3.307 1.00 0.00 O ATOM 0 H SER A 20 1.159 -7.475 -0.115 1.00 0.00 H new ATOM 0 HA SER A 20 2.423 -9.064 1.658 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.270 -6.537 1.918 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.557 -7.463 3.224 1.00 0.00 H new ATOM 0 HG SER A 20 2.542 -6.450 3.849 1.00 0.00 H new ATOM 149 N ARG A 21 -0.935 -9.527 1.786 1.00 0.00 N ATOM 150 CA ARG A 21 -2.258 -10.174 2.069 1.00 0.00 C ATOM 151 C ARG A 21 -2.580 -11.298 0.995 1.00 0.00 C ATOM 152 O ARG A 21 -3.229 -12.324 1.203 1.00 0.00 O ATOM 153 CB ARG A 21 -3.314 -9.020 2.020 1.00 0.00 C ATOM 154 CG ARG A 21 -4.635 -9.457 1.328 1.00 0.00 C ATOM 155 CD ARG A 21 -5.751 -9.598 2.385 1.00 0.00 C ATOM 156 NE ARG A 21 -6.015 -8.244 2.947 1.00 0.00 N ATOM 157 CZ ARG A 21 -5.635 -7.820 4.149 1.00 0.00 C ATOM 158 NH1 ARG A 21 -4.983 -8.558 5.003 1.00 0.00 N ATOM 159 NH2 ARG A 21 -5.927 -6.605 4.487 1.00 0.00 N ATOM 0 H ARG A 21 -1.081 -8.790 1.097 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.263 -10.672 3.038 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.531 -8.686 3.035 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.893 -8.167 1.488 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.923 -8.723 0.576 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.490 -10.405 0.809 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.655 -10.008 1.935 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.447 -10.287 3.173 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.530 -7.587 2.361 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.737 -9.518 4.763 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.719 -8.175 5.911 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.434 -6.003 3.838 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.650 -6.250 5.402 1.00 0.00 H new