USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 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 : H 1 LEU N :NH3+ 166:sc= 0.00255 (180deg=0) USER MOD Single : H 8 LYS NZ :NH3+ 157:sc= -0.163 (180deg=-0.985) USER MOD Single : H 9 SER OG : rot 180:sc= -0.726 USER MOD Single : H 10 LYS NZ :NH3+ -134:sc= -1.46! (180deg=-3.38!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU H 1 11.607 7.714 -4.071 1.00 0.00 N ATOM 2 CA LEU H 1 10.173 8.121 -4.071 1.00 0.00 C ATOM 3 C LEU H 1 9.525 7.672 -2.763 1.00 0.00 C ATOM 4 O LEU H 1 10.021 6.767 -2.092 1.00 0.00 O ATOM 5 CB LEU H 1 9.465 7.471 -5.272 1.00 0.00 C ATOM 6 CG LEU H 1 8.690 8.531 -6.065 1.00 0.00 C ATOM 7 CD1 LEU H 1 8.115 7.897 -7.334 1.00 0.00 C ATOM 8 CD2 LEU H 1 7.545 9.083 -5.208 1.00 0.00 C ATOM 0 H1 LEU H 1 11.992 7.799 -5.033 1.00 0.00 H new ATOM 0 H2 LEU H 1 12.143 8.331 -3.428 1.00 0.00 H new ATOM 0 H3 LEU H 1 11.688 6.728 -3.751 1.00 0.00 H new ATOM 0 HA LEU H 1 10.088 9.205 -4.154 1.00 0.00 H new ATOM 0 HB2 LEU H 1 10.198 6.987 -5.917 1.00 0.00 H new ATOM 0 HB3 LEU H 1 8.783 6.695 -4.925 1.00 0.00 H new ATOM 0 HG LEU H 1 9.364 9.344 -6.335 1.00 0.00 H new ATOM 0 HD11 LEU H 1 7.564 8.649 -7.899 1.00 0.00 H new ATOM 0 HD12 LEU H 1 8.928 7.507 -7.946 1.00 0.00 H new ATOM 0 HD13 LEU H 1 7.443 7.083 -7.062 1.00 0.00 H new ATOM 0 HD21 LEU H 1 6.997 9.836 -5.775 1.00 0.00 H new ATOM 0 HD22 LEU H 1 6.871 8.271 -4.935 1.00 0.00 H new ATOM 0 HD23 LEU H 1 7.953 9.535 -4.304 1.00 0.00 H new ATOM 22 N LEU H 2 8.415 8.310 -2.408 1.00 0.00 N ATOM 23 CA LEU H 2 7.708 7.968 -1.179 1.00 0.00 C ATOM 24 C LEU H 2 6.938 6.662 -1.356 1.00 0.00 C ATOM 25 O LEU H 2 7.229 5.664 -0.699 1.00 0.00 O ATOM 26 CB LEU H 2 6.739 9.099 -0.805 1.00 0.00 C ATOM 27 CG LEU H 2 6.490 9.113 0.711 1.00 0.00 C ATOM 28 CD1 LEU H 2 6.037 7.725 1.172 1.00 0.00 C ATOM 29 CD2 LEU H 2 7.776 9.509 1.455 1.00 0.00 C ATOM 0 H LEU H 2 7.988 9.062 -2.949 1.00 0.00 H new ATOM 0 HA LEU H 2 8.436 7.839 -0.379 1.00 0.00 H new ATOM 0 HB2 LEU H 2 7.150 10.058 -1.121 1.00 0.00 H new ATOM 0 HB3 LEU H 2 5.795 8.967 -1.334 1.00 0.00 H new ATOM 0 HG LEU H 2 5.711 9.842 0.935 1.00 0.00 H new ATOM 0 HD11 LEU H 2 5.861 7.738 2.248 1.00 0.00 H new ATOM 0 HD12 LEU H 2 5.115 7.453 0.657 1.00 0.00 H new ATOM 0 HD13 LEU H 2 6.811 6.994 0.940 1.00 0.00 H new ATOM 0 HD21 LEU H 2 7.588 9.516 2.529 1.00 0.00 H new ATOM 0 HD22 LEU H 2 8.563 8.790 1.229 1.00 0.00 H new ATOM 0 HD23 LEU H 2 8.090 10.503 1.135 1.00 0.00 H new ATOM 41 N GLY H 3 5.954 6.678 -2.247 1.00 0.00 N ATOM 42 CA GLY H 3 5.149 5.489 -2.499 1.00 0.00 C ATOM 43 C GLY H 3 6.030 4.250 -2.616 1.00 0.00 C ATOM 44 O GLY H 3 5.551 3.123 -2.495 1.00 0.00 O ATOM 0 H GLY H 3 5.696 7.493 -2.803 1.00 0.00 H new ATOM 0 HA2 GLY H 3 4.430 5.354 -1.691 1.00 0.00 H new ATOM 0 HA3 GLY H 3 4.576 5.621 -3.417 1.00 0.00 H new ATOM 48 N ASP H 4 7.321 4.467 -2.851 1.00 0.00 N ATOM 49 CA ASP H 4 8.264 3.360 -2.980 1.00 0.00 C ATOM 50 C ASP H 4 8.785 2.939 -1.609 1.00 0.00 C ATOM 51 O ASP H 4 9.046 1.761 -1.367 1.00 0.00 O ATOM 52 CB ASP H 4 9.439 3.774 -3.868 1.00 0.00 C ATOM 53 CG ASP H 4 8.949 4.051 -5.285 1.00 0.00 C ATOM 54 OD1 ASP H 4 7.779 4.361 -5.437 1.00 0.00 O ATOM 55 OD2 ASP H 4 9.751 3.948 -6.199 1.00 0.00 O ATOM 0 H ASP H 4 7.736 5.393 -2.955 1.00 0.00 H new ATOM 0 HA ASP H 4 7.745 2.517 -3.435 1.00 0.00 H new ATOM 0 HB2 ASP H 4 9.918 4.664 -3.460 1.00 0.00 H new ATOM 0 HB3 ASP H 4 10.191 2.985 -3.882 1.00 0.00 H new ATOM 60 N PHE H 5 8.932 3.911 -0.715 1.00 0.00 N ATOM 61 CA PHE H 5 9.421 3.635 0.631 1.00 0.00 C ATOM 62 C PHE H 5 8.541 2.590 1.312 1.00 0.00 C ATOM 63 O PHE H 5 9.023 1.543 1.743 1.00 0.00 O ATOM 64 CB PHE H 5 9.432 4.933 1.450 1.00 0.00 C ATOM 65 CG PHE H 5 9.191 4.638 2.913 1.00 0.00 C ATOM 66 CD1 PHE H 5 10.243 4.190 3.721 1.00 0.00 C ATOM 67 CD2 PHE H 5 7.914 4.814 3.459 1.00 0.00 C ATOM 68 CE1 PHE H 5 10.017 3.920 5.076 1.00 0.00 C ATOM 69 CE2 PHE H 5 7.689 4.544 4.813 1.00 0.00 C ATOM 70 CZ PHE H 5 8.740 4.097 5.622 1.00 0.00 C ATOM 0 H PHE H 5 8.721 4.892 -0.897 1.00 0.00 H new ATOM 0 HA PHE H 5 10.436 3.242 0.567 1.00 0.00 H new ATOM 0 HB2 PHE H 5 10.390 5.439 1.328 1.00 0.00 H new ATOM 0 HB3 PHE H 5 8.664 5.611 1.078 1.00 0.00 H new ATOM 0 HD1 PHE H 5 11.228 4.053 3.299 1.00 0.00 H new ATOM 0 HD2 PHE H 5 7.103 5.158 2.835 1.00 0.00 H new ATOM 0 HE1 PHE H 5 10.828 3.575 5.700 1.00 0.00 H new ATOM 0 HE2 PHE H 5 6.704 4.681 5.234 1.00 0.00 H new ATOM 0 HZ PHE H 5 8.566 3.889 6.667 1.00 0.00 H new ATOM 80 N PHE H 6 7.250 2.885 1.405 1.00 0.00 N ATOM 81 CA PHE H 6 6.312 1.965 2.039 1.00 0.00 C ATOM 82 C PHE H 6 6.501 0.550 1.497 1.00 0.00 C ATOM 83 O PHE H 6 6.247 -0.431 2.197 1.00 0.00 O ATOM 84 CB PHE H 6 4.871 2.425 1.787 1.00 0.00 C ATOM 85 CG PHE H 6 4.498 3.507 2.776 1.00 0.00 C ATOM 86 CD1 PHE H 6 4.439 3.213 4.145 1.00 0.00 C ATOM 87 CD2 PHE H 6 4.209 4.801 2.326 1.00 0.00 C ATOM 88 CE1 PHE H 6 4.092 4.213 5.061 1.00 0.00 C ATOM 89 CE2 PHE H 6 3.861 5.801 3.243 1.00 0.00 C ATOM 90 CZ PHE H 6 3.803 5.507 4.610 1.00 0.00 C ATOM 0 H PHE H 6 6.831 3.746 1.053 1.00 0.00 H new ATOM 0 HA PHE H 6 6.506 1.961 3.112 1.00 0.00 H new ATOM 0 HB2 PHE H 6 4.772 2.801 0.769 1.00 0.00 H new ATOM 0 HB3 PHE H 6 4.188 1.581 1.883 1.00 0.00 H new ATOM 0 HD1 PHE H 6 4.661 2.215 4.493 1.00 0.00 H new ATOM 0 HD2 PHE H 6 4.254 5.028 1.271 1.00 0.00 H new ATOM 0 HE1 PHE H 6 4.047 3.987 6.116 1.00 0.00 H new ATOM 0 HE2 PHE H 6 3.637 6.799 2.895 1.00 0.00 H new ATOM 0 HZ PHE H 6 3.535 6.278 5.317 1.00 0.00 H new ATOM 100 N ARG H 7 6.948 0.450 0.248 1.00 0.00 N ATOM 101 CA ARG H 7 7.168 -0.854 -0.372 1.00 0.00 C ATOM 102 C ARG H 7 8.534 -1.410 0.017 1.00 0.00 C ATOM 103 O ARG H 7 8.810 -2.591 -0.191 1.00 0.00 O ATOM 104 CB ARG H 7 7.080 -0.735 -1.896 1.00 0.00 C ATOM 105 CG ARG H 7 5.687 -0.242 -2.294 1.00 0.00 C ATOM 106 CD ARG H 7 5.442 -0.534 -3.779 1.00 0.00 C ATOM 107 NE ARG H 7 6.705 -0.563 -4.507 1.00 0.00 N ATOM 108 CZ ARG H 7 6.788 -1.106 -5.717 1.00 0.00 C ATOM 109 NH1 ARG H 7 5.726 -1.621 -6.275 1.00 0.00 N ATOM 110 NH2 ARG H 7 7.930 -1.124 -6.348 1.00 0.00 N ATOM 0 H ARG H 7 7.163 1.248 -0.350 1.00 0.00 H new ATOM 0 HA ARG H 7 6.395 -1.535 -0.017 1.00 0.00 H new ATOM 0 HB2 ARG H 7 7.839 -0.043 -2.261 1.00 0.00 H new ATOM 0 HB3 ARG H 7 7.280 -1.702 -2.358 1.00 0.00 H new ATOM 0 HG2 ARG H 7 4.928 -0.735 -1.686 1.00 0.00 H new ATOM 0 HG3 ARG H 7 5.601 0.828 -2.105 1.00 0.00 H new ATOM 0 HD2 ARG H 7 4.930 -1.490 -3.888 1.00 0.00 H new ATOM 0 HD3 ARG H 7 4.788 0.228 -4.203 1.00 0.00 H new ATOM 0 HE ARG H 7 7.539 -0.160 -4.080 1.00 0.00 H new ATOM 0 HH11 ARG H 7 4.833 -1.606 -5.782 1.00 0.00 H new ATOM 0 HH12 ARG H 7 5.789 -2.038 -7.204 1.00 0.00 H new ATOM 0 HH21 ARG H 7 8.760 -0.721 -5.912 1.00 0.00 H new ATOM 0 HH22 ARG H 7 7.993 -1.541 -7.277 1.00 0.00 H new ATOM 124 N LYS H 8 9.379 -0.543 0.580 1.00 0.00 N ATOM 125 CA LYS H 8 10.730 -0.928 1.007 1.00 0.00 C ATOM 126 C LYS H 8 11.003 -2.412 0.768 1.00 0.00 C ATOM 127 O LYS H 8 10.397 -3.276 1.400 1.00 0.00 O ATOM 128 CB LYS H 8 10.920 -0.606 2.493 1.00 0.00 C ATOM 129 CG LYS H 8 9.786 -1.233 3.313 1.00 0.00 C ATOM 130 CD LYS H 8 9.697 -0.542 4.676 1.00 0.00 C ATOM 131 CE LYS H 8 8.521 -1.119 5.466 1.00 0.00 C ATOM 132 NZ LYS H 8 8.525 -2.605 5.351 1.00 0.00 N ATOM 0 H LYS H 8 9.151 0.436 0.752 1.00 0.00 H new ATOM 0 HA LYS H 8 11.438 -0.356 0.408 1.00 0.00 H new ATOM 0 HB2 LYS H 8 11.882 -0.987 2.836 1.00 0.00 H new ATOM 0 HB3 LYS H 8 10.933 0.474 2.641 1.00 0.00 H new ATOM 0 HG2 LYS H 8 8.840 -1.133 2.781 1.00 0.00 H new ATOM 0 HG3 LYS H 8 9.966 -2.300 3.446 1.00 0.00 H new ATOM 0 HD2 LYS H 8 10.625 -0.685 5.229 1.00 0.00 H new ATOM 0 HD3 LYS H 8 9.567 0.532 4.543 1.00 0.00 H new ATOM 0 HE2 LYS H 8 8.593 -0.825 6.513 1.00 0.00 H new ATOM 0 HE3 LYS H 8 7.582 -0.717 5.086 1.00 0.00 H new ATOM 0 HZ1 LYS H 8 8.010 -3.017 6.155 1.00 0.00 H new ATOM 0 HZ2 LYS H 8 8.062 -2.886 4.463 1.00 0.00 H new ATOM 0 HZ3 LYS H 8 9.506 -2.951 5.354 1.00 0.00 H new ATOM 146 N SER H 9 11.920 -2.696 -0.152 1.00 0.00 N ATOM 147 CA SER H 9 12.268 -4.076 -0.470 1.00 0.00 C ATOM 148 C SER H 9 12.758 -4.807 0.775 1.00 0.00 C ATOM 149 O SER H 9 12.248 -5.872 1.123 1.00 0.00 O ATOM 150 CB SER H 9 13.358 -4.102 -1.543 1.00 0.00 C ATOM 151 OG SER H 9 14.633 -4.056 -0.917 1.00 0.00 O ATOM 0 H SER H 9 12.432 -1.994 -0.687 1.00 0.00 H new ATOM 0 HA SER H 9 11.377 -4.580 -0.843 1.00 0.00 H new ATOM 0 HB2 SER H 9 13.269 -5.005 -2.147 1.00 0.00 H new ATOM 0 HB3 SER H 9 13.240 -3.254 -2.218 1.00 0.00 H new ATOM 0 HG SER H 9 15.334 -4.074 -1.601 1.00 0.00 H new ATOM 157 N LYS H 10 13.752 -4.229 1.443 1.00 0.00 N ATOM 158 CA LYS H 10 14.307 -4.834 2.649 1.00 0.00 C ATOM 159 C LYS H 10 15.180 -6.033 2.280 1.00 0.00 C ATOM 160 O LYS H 10 14.791 -7.185 2.467 1.00 0.00 O ATOM 161 CB LYS H 10 13.167 -5.266 3.593 1.00 0.00 C ATOM 162 CG LYS H 10 13.489 -4.855 5.036 1.00 0.00 C ATOM 163 CD LYS H 10 14.633 -5.719 5.580 1.00 0.00 C ATOM 164 CE LYS H 10 14.135 -7.144 5.861 1.00 0.00 C ATOM 165 NZ LYS H 10 14.385 -8.002 4.669 1.00 0.00 N ATOM 0 H LYS H 10 14.188 -3.347 1.172 1.00 0.00 H new ATOM 0 HA LYS H 10 14.927 -4.100 3.164 1.00 0.00 H new ATOM 0 HB2 LYS H 10 12.230 -4.807 3.277 1.00 0.00 H new ATOM 0 HB3 LYS H 10 13.028 -6.346 3.537 1.00 0.00 H new ATOM 0 HG2 LYS H 10 13.769 -3.802 5.070 1.00 0.00 H new ATOM 0 HG3 LYS H 10 12.605 -4.970 5.663 1.00 0.00 H new ATOM 0 HD2 LYS H 10 15.451 -5.747 4.860 1.00 0.00 H new ATOM 0 HD3 LYS H 10 15.029 -5.277 6.495 1.00 0.00 H new ATOM 0 HE2 LYS H 10 14.647 -7.554 6.731 1.00 0.00 H new ATOM 0 HE3 LYS H 10 13.070 -7.129 6.095 1.00 0.00 H new ATOM 0 HZ1 LYS H 10 13.534 -8.562 4.460 1.00 0.00 H new ATOM 0 HZ2 LYS H 10 14.614 -7.402 3.851 1.00 0.00 H new ATOM 0 HZ3 LYS H 10 15.182 -8.642 4.863 1.00 0.00 H new