USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 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+ -122:sc= -2.95! (180deg=-5.62!) USER MOD Single : H 8 LYS NZ :NH3+ 152:sc= -0.0937 (180deg=-0.756) USER MOD Single : H 9 SER OG : rot 180:sc= 0.00178 USER MOD Single : H 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU H 1 2.600 4.486 6.991 1.00 0.00 N ATOM 2 CA LEU H 1 3.747 3.672 6.498 1.00 0.00 C ATOM 3 C LEU H 1 3.253 2.705 5.425 1.00 0.00 C ATOM 4 O LEU H 1 2.653 1.676 5.734 1.00 0.00 O ATOM 5 CB LEU H 1 4.355 2.889 7.669 1.00 0.00 C ATOM 6 CG LEU H 1 5.323 3.783 8.456 1.00 0.00 C ATOM 7 CD1 LEU H 1 6.579 4.071 7.619 1.00 0.00 C ATOM 8 CD2 LEU H 1 4.629 5.102 8.811 1.00 0.00 C ATOM 0 H1 LEU H 1 2.804 5.496 6.848 1.00 0.00 H new ATOM 0 H2 LEU H 1 1.740 4.228 6.466 1.00 0.00 H new ATOM 0 H3 LEU H 1 2.454 4.303 8.004 1.00 0.00 H new ATOM 0 HA LEU H 1 4.508 4.325 6.071 1.00 0.00 H new ATOM 0 HB2 LEU H 1 3.563 2.530 8.327 1.00 0.00 H new ATOM 0 HB3 LEU H 1 4.881 2.011 7.295 1.00 0.00 H new ATOM 0 HG LEU H 1 5.618 3.267 9.370 1.00 0.00 H new ATOM 0 HD11 LEU H 1 7.258 4.706 8.188 1.00 0.00 H new ATOM 0 HD12 LEU H 1 7.078 3.133 7.376 1.00 0.00 H new ATOM 0 HD13 LEU H 1 6.294 4.579 6.698 1.00 0.00 H new ATOM 0 HD21 LEU H 1 5.317 5.736 9.370 1.00 0.00 H new ATOM 0 HD22 LEU H 1 4.327 5.612 7.896 1.00 0.00 H new ATOM 0 HD23 LEU H 1 3.748 4.897 9.420 1.00 0.00 H new ATOM 22 N LEU H 2 3.511 3.043 4.166 1.00 0.00 N ATOM 23 CA LEU H 2 3.087 2.195 3.057 1.00 0.00 C ATOM 24 C LEU H 2 3.793 2.612 1.768 1.00 0.00 C ATOM 25 O LEU H 2 4.582 1.853 1.207 1.00 0.00 O ATOM 26 CB LEU H 2 1.567 2.298 2.875 1.00 0.00 C ATOM 27 CG LEU H 2 1.015 1.008 2.249 1.00 0.00 C ATOM 28 CD1 LEU H 2 1.787 0.684 0.968 1.00 0.00 C ATOM 29 CD2 LEU H 2 1.147 -0.160 3.240 1.00 0.00 C ATOM 0 H LEU H 2 4.007 3.890 3.889 1.00 0.00 H new ATOM 0 HA LEU H 2 3.354 1.163 3.284 1.00 0.00 H new ATOM 0 HB2 LEU H 2 1.090 2.475 3.839 1.00 0.00 H new ATOM 0 HB3 LEU H 2 1.327 3.150 2.239 1.00 0.00 H new ATOM 0 HG LEU H 2 -0.038 1.154 2.011 1.00 0.00 H new ATOM 0 HD11 LEU H 2 1.393 -0.232 0.527 1.00 0.00 H new ATOM 0 HD12 LEU H 2 1.677 1.505 0.259 1.00 0.00 H new ATOM 0 HD13 LEU H 2 2.842 0.548 1.204 1.00 0.00 H new ATOM 0 HD21 LEU H 2 0.753 -1.069 2.786 1.00 0.00 H new ATOM 0 HD22 LEU H 2 2.197 -0.306 3.492 1.00 0.00 H new ATOM 0 HD23 LEU H 2 0.585 0.066 4.146 1.00 0.00 H new ATOM 41 N GLY H 3 3.502 3.822 1.305 1.00 0.00 N ATOM 42 CA GLY H 3 4.113 4.328 0.080 1.00 0.00 C ATOM 43 C GLY H 3 5.609 4.031 0.056 1.00 0.00 C ATOM 44 O GLY H 3 6.243 4.077 -0.998 1.00 0.00 O ATOM 0 H GLY H 3 2.852 4.467 1.754 1.00 0.00 H new ATOM 0 HA2 GLY H 3 3.633 3.872 -0.786 1.00 0.00 H new ATOM 0 HA3 GLY H 3 3.950 5.403 0.005 1.00 0.00 H new ATOM 48 N ASP H 4 6.165 3.722 1.223 1.00 0.00 N ATOM 49 CA ASP H 4 7.588 3.413 1.324 1.00 0.00 C ATOM 50 C ASP H 4 7.840 1.954 0.954 1.00 0.00 C ATOM 51 O ASP H 4 8.849 1.626 0.330 1.00 0.00 O ATOM 52 CB ASP H 4 8.079 3.674 2.750 1.00 0.00 C ATOM 53 CG ASP H 4 7.564 5.022 3.241 1.00 0.00 C ATOM 54 OD1 ASP H 4 7.143 5.812 2.411 1.00 0.00 O ATOM 55 OD2 ASP H 4 7.598 5.246 4.440 1.00 0.00 O ATOM 0 H ASP H 4 5.657 3.679 2.106 1.00 0.00 H new ATOM 0 HA ASP H 4 8.134 4.054 0.632 1.00 0.00 H new ATOM 0 HB2 ASP H 4 7.734 2.880 3.413 1.00 0.00 H new ATOM 0 HB3 ASP H 4 9.169 3.660 2.776 1.00 0.00 H new ATOM 60 N PHE H 5 6.911 1.086 1.340 1.00 0.00 N ATOM 61 CA PHE H 5 7.033 -0.336 1.042 1.00 0.00 C ATOM 62 C PHE H 5 7.205 -0.547 -0.460 1.00 0.00 C ATOM 63 O PHE H 5 8.187 -1.139 -0.907 1.00 0.00 O ATOM 64 CB PHE H 5 5.783 -1.074 1.542 1.00 0.00 C ATOM 65 CG PHE H 5 5.507 -2.285 0.682 1.00 0.00 C ATOM 66 CD1 PHE H 5 6.141 -3.501 0.959 1.00 0.00 C ATOM 67 CD2 PHE H 5 4.613 -2.190 -0.391 1.00 0.00 C ATOM 68 CE1 PHE H 5 5.881 -4.622 0.163 1.00 0.00 C ATOM 69 CE2 PHE H 5 4.353 -3.310 -1.187 1.00 0.00 C ATOM 70 CZ PHE H 5 4.987 -4.527 -0.910 1.00 0.00 C ATOM 0 H PHE H 5 6.069 1.340 1.857 1.00 0.00 H new ATOM 0 HA PHE H 5 7.911 -0.735 1.550 1.00 0.00 H new ATOM 0 HB2 PHE H 5 5.924 -1.381 2.578 1.00 0.00 H new ATOM 0 HB3 PHE H 5 4.924 -0.403 1.522 1.00 0.00 H new ATOM 0 HD1 PHE H 5 6.831 -3.574 1.787 1.00 0.00 H new ATOM 0 HD2 PHE H 5 4.124 -1.251 -0.604 1.00 0.00 H new ATOM 0 HE1 PHE H 5 6.370 -5.561 0.377 1.00 0.00 H new ATOM 0 HE2 PHE H 5 3.663 -3.236 -2.015 1.00 0.00 H new ATOM 0 HZ PHE H 5 4.786 -5.392 -1.524 1.00 0.00 H new ATOM 80 N PHE H 6 6.242 -0.057 -1.230 1.00 0.00 N ATOM 81 CA PHE H 6 6.293 -0.194 -2.682 1.00 0.00 C ATOM 82 C PHE H 6 7.662 0.226 -3.210 1.00 0.00 C ATOM 83 O PHE H 6 8.176 -0.357 -4.165 1.00 0.00 O ATOM 84 CB PHE H 6 5.210 0.676 -3.330 1.00 0.00 C ATOM 85 CG PHE H 6 3.873 -0.026 -3.254 1.00 0.00 C ATOM 86 CD1 PHE H 6 3.674 -1.228 -3.943 1.00 0.00 C ATOM 87 CD2 PHE H 6 2.831 0.528 -2.498 1.00 0.00 C ATOM 88 CE1 PHE H 6 2.435 -1.878 -3.876 1.00 0.00 C ATOM 89 CE2 PHE H 6 1.593 -0.122 -2.431 1.00 0.00 C ATOM 90 CZ PHE H 6 1.395 -1.324 -3.120 1.00 0.00 C ATOM 0 H PHE H 6 5.421 0.436 -0.878 1.00 0.00 H new ATOM 0 HA PHE H 6 6.119 -1.240 -2.935 1.00 0.00 H new ATOM 0 HB2 PHE H 6 5.154 1.640 -2.824 1.00 0.00 H new ATOM 0 HB3 PHE H 6 5.467 0.877 -4.370 1.00 0.00 H new ATOM 0 HD1 PHE H 6 4.476 -1.655 -4.527 1.00 0.00 H new ATOM 0 HD2 PHE H 6 2.983 1.456 -1.967 1.00 0.00 H new ATOM 0 HE1 PHE H 6 2.282 -2.806 -4.407 1.00 0.00 H new ATOM 0 HE2 PHE H 6 0.790 0.304 -1.847 1.00 0.00 H new ATOM 0 HZ PHE H 6 0.439 -1.824 -3.068 1.00 0.00 H new ATOM 100 N ARG H 7 8.246 1.243 -2.584 1.00 0.00 N ATOM 101 CA ARG H 7 9.554 1.736 -3.001 1.00 0.00 C ATOM 102 C ARG H 7 10.659 0.786 -2.552 1.00 0.00 C ATOM 103 O ARG H 7 11.797 0.881 -3.013 1.00 0.00 O ATOM 104 CB ARG H 7 9.800 3.125 -2.408 1.00 0.00 C ATOM 105 CG ARG H 7 8.902 4.145 -3.110 1.00 0.00 C ATOM 106 CD ARG H 7 9.042 5.505 -2.423 1.00 0.00 C ATOM 107 NE ARG H 7 8.520 6.561 -3.283 1.00 0.00 N ATOM 108 CZ ARG H 7 8.251 7.769 -2.799 1.00 0.00 C ATOM 109 NH1 ARG H 7 8.453 8.025 -1.536 1.00 0.00 N ATOM 110 NH2 ARG H 7 7.785 8.699 -3.587 1.00 0.00 N ATOM 0 H ARG H 7 7.838 1.739 -1.792 1.00 0.00 H new ATOM 0 HA ARG H 7 9.567 1.796 -4.089 1.00 0.00 H new ATOM 0 HB2 ARG H 7 9.592 3.117 -1.338 1.00 0.00 H new ATOM 0 HB3 ARG H 7 10.847 3.403 -2.528 1.00 0.00 H new ATOM 0 HG2 ARG H 7 9.178 4.226 -4.161 1.00 0.00 H new ATOM 0 HG3 ARG H 7 7.864 3.814 -3.078 1.00 0.00 H new ATOM 0 HD2 ARG H 7 8.504 5.499 -1.475 1.00 0.00 H new ATOM 0 HD3 ARG H 7 10.090 5.698 -2.193 1.00 0.00 H new ATOM 0 HE ARG H 7 8.359 6.369 -4.272 1.00 0.00 H new ATOM 0 HH11 ARG H 7 8.817 7.298 -0.920 1.00 0.00 H new ATOM 0 HH12 ARG H 7 8.247 8.952 -1.164 1.00 0.00 H new ATOM 0 HH21 ARG H 7 7.627 8.499 -4.575 1.00 0.00 H new ATOM 0 HH22 ARG H 7 7.579 9.626 -3.215 1.00 0.00 H new ATOM 124 N LYS H 8 10.319 -0.130 -1.650 1.00 0.00 N ATOM 125 CA LYS H 8 11.294 -1.091 -1.146 1.00 0.00 C ATOM 126 C LYS H 8 12.251 -0.410 -0.168 1.00 0.00 C ATOM 127 O LYS H 8 12.608 0.754 -0.345 1.00 0.00 O ATOM 128 CB LYS H 8 12.085 -1.696 -2.318 1.00 0.00 C ATOM 129 CG LYS H 8 12.297 -3.199 -2.094 1.00 0.00 C ATOM 130 CD LYS H 8 13.122 -3.426 -0.821 1.00 0.00 C ATOM 131 CE LYS H 8 13.921 -4.725 -0.947 1.00 0.00 C ATOM 132 NZ LYS H 8 14.978 -4.560 -1.985 1.00 0.00 N ATOM 0 H LYS H 8 9.383 -0.227 -1.256 1.00 0.00 H new ATOM 0 HA LYS H 8 10.765 -1.887 -0.622 1.00 0.00 H new ATOM 0 HB2 LYS H 8 11.548 -1.532 -3.252 1.00 0.00 H new ATOM 0 HB3 LYS H 8 13.049 -1.195 -2.413 1.00 0.00 H new ATOM 0 HG2 LYS H 8 11.334 -3.702 -2.008 1.00 0.00 H new ATOM 0 HG3 LYS H 8 12.809 -3.635 -2.952 1.00 0.00 H new ATOM 0 HD2 LYS H 8 13.798 -2.586 -0.660 1.00 0.00 H new ATOM 0 HD3 LYS H 8 12.464 -3.476 0.046 1.00 0.00 H new ATOM 0 HE2 LYS H 8 14.374 -4.980 0.011 1.00 0.00 H new ATOM 0 HE3 LYS H 8 13.258 -5.548 -1.215 1.00 0.00 H new ATOM 0 HZ1 LYS H 8 15.779 -5.186 -1.767 1.00 0.00 H new ATOM 0 HZ2 LYS H 8 14.590 -4.807 -2.918 1.00 0.00 H new ATOM 0 HZ3 LYS H 8 15.303 -3.572 -1.995 1.00 0.00 H new ATOM 146 N SER H 9 12.660 -1.143 0.863 1.00 0.00 N ATOM 147 CA SER H 9 13.571 -0.601 1.861 1.00 0.00 C ATOM 148 C SER H 9 14.738 0.117 1.189 1.00 0.00 C ATOM 149 O SER H 9 15.080 1.241 1.554 1.00 0.00 O ATOM 150 CB SER H 9 14.098 -1.733 2.742 1.00 0.00 C ATOM 151 OG SER H 9 14.393 -2.861 1.930 1.00 0.00 O ATOM 0 H SER H 9 12.376 -2.109 1.027 1.00 0.00 H new ATOM 0 HA SER H 9 13.030 0.118 2.476 1.00 0.00 H new ATOM 0 HB2 SER H 9 14.993 -1.409 3.274 1.00 0.00 H new ATOM 0 HB3 SER H 9 13.357 -1.997 3.496 1.00 0.00 H new ATOM 0 HG SER H 9 14.733 -3.589 2.492 1.00 0.00 H new ATOM 157 N LYS H 10 15.343 -0.540 0.205 1.00 0.00 N ATOM 158 CA LYS H 10 16.470 0.046 -0.512 1.00 0.00 C ATOM 159 C LYS H 10 17.721 0.035 0.368 1.00 0.00 C ATOM 160 O LYS H 10 18.172 1.077 0.842 1.00 0.00 O ATOM 161 CB LYS H 10 16.122 1.486 -0.935 1.00 0.00 C ATOM 162 CG LYS H 10 16.668 1.783 -2.342 1.00 0.00 C ATOM 163 CD LYS H 10 18.176 2.063 -2.276 1.00 0.00 C ATOM 164 CE LYS H 10 18.420 3.543 -1.959 1.00 0.00 C ATOM 165 NZ LYS H 10 18.331 4.341 -3.215 1.00 0.00 N ATOM 0 H LYS H 10 15.075 -1.471 -0.113 1.00 0.00 H new ATOM 0 HA LYS H 10 16.673 -0.546 -1.404 1.00 0.00 H new ATOM 0 HB2 LYS H 10 15.041 1.624 -0.922 1.00 0.00 H new ATOM 0 HB3 LYS H 10 16.542 2.193 -0.219 1.00 0.00 H new ATOM 0 HG2 LYS H 10 16.476 0.936 -3.001 1.00 0.00 H new ATOM 0 HG3 LYS H 10 16.149 2.642 -2.768 1.00 0.00 H new ATOM 0 HD2 LYS H 10 18.637 1.438 -1.512 1.00 0.00 H new ATOM 0 HD3 LYS H 10 18.644 1.804 -3.225 1.00 0.00 H new ATOM 0 HE2 LYS H 10 17.684 3.898 -1.237 1.00 0.00 H new ATOM 0 HE3 LYS H 10 19.402 3.671 -1.503 1.00 0.00 H new ATOM 0 HZ1 LYS H 10 18.496 5.345 -3.001 1.00 0.00 H new ATOM 0 HZ2 LYS H 10 19.049 4.008 -3.889 1.00 0.00 H new ATOM 0 HZ3 LYS H 10 17.385 4.227 -3.632 1.00 0.00 H new