USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 8 LYS NZ :NH3+ 163:sc= -0.322 (180deg=-0.805) USER MOD Single : A 12 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0453) USER MOD ----------------------------------------------------------------- ATOM 17 N ARG A 2 9.613 0.052 -3.394 1.00 0.00 N ATOM 18 CA ARG A 2 8.357 0.795 -3.679 1.00 0.00 C ATOM 19 C ARG A 2 7.045 0.073 -3.272 1.00 0.00 C ATOM 20 O ARG A 2 5.963 0.499 -3.675 1.00 0.00 O ATOM 21 CB ARG A 2 8.358 1.331 -5.139 1.00 0.00 C ATOM 22 CG ARG A 2 8.722 2.821 -5.263 1.00 0.00 C ATOM 23 CD ARG A 2 7.690 3.728 -4.570 1.00 0.00 C ATOM 24 NE ARG A 2 7.815 5.130 -5.022 1.00 0.00 N ATOM 25 CZ ARG A 2 6.828 5.986 -5.228 1.00 0.00 C ATOM 26 NH1 ARG A 2 5.589 5.701 -4.938 1.00 0.00 N ATOM 27 NH2 ARG A 2 7.072 7.162 -5.735 1.00 0.00 N ATOM 0 HA ARG A 2 8.357 1.654 -3.008 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.064 0.746 -5.729 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.371 1.172 -5.573 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.706 2.991 -4.825 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.791 3.090 -6.317 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.684 3.364 -4.781 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.827 3.679 -3.490 1.00 0.00 H new ATOM 0 HE ARG A 2 8.760 5.473 -5.193 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.355 4.792 -4.538 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.854 6.387 -5.111 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.028 7.426 -5.975 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.307 7.818 -5.892 1.00 0.00 H new ATOM 41 N ARG A 3 7.147 -0.984 -2.447 1.00 0.00 N ATOM 42 CA ARG A 3 6.048 -1.852 -1.983 1.00 0.00 C ATOM 43 C ARG A 3 5.368 -1.318 -0.691 1.00 0.00 C ATOM 44 O ARG A 3 4.633 -0.359 -0.812 1.00 0.00 O ATOM 45 CB ARG A 3 6.577 -3.306 -1.910 1.00 0.00 C ATOM 46 CG ARG A 3 5.541 -4.386 -2.260 1.00 0.00 C ATOM 47 CD ARG A 3 5.299 -4.635 -3.755 1.00 0.00 C ATOM 48 NE ARG A 3 4.324 -5.743 -3.931 1.00 0.00 N ATOM 49 CZ ARG A 3 3.110 -5.701 -4.460 1.00 0.00 C ATOM 50 NH1 ARG A 3 2.591 -4.603 -4.928 1.00 0.00 N ATOM 51 NH2 ARG A 3 2.363 -6.770 -4.497 1.00 0.00 N ATOM 0 H ARG A 3 8.048 -1.272 -2.065 1.00 0.00 H new ATOM 0 HA ARG A 3 5.225 -1.843 -2.698 1.00 0.00 H new ATOM 0 HB2 ARG A 3 7.426 -3.404 -2.587 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.949 -3.492 -0.903 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.857 -5.324 -1.803 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.591 -4.111 -1.800 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.922 -3.728 -4.227 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.239 -4.884 -4.248 1.00 0.00 H new ATOM 0 HE ARG A 3 4.630 -6.658 -3.600 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.123 -3.733 -4.895 1.00 0.00 H new ATOM 0 HH12 ARG A 3 1.653 -4.612 -5.328 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.712 -7.650 -4.116 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.430 -6.726 -4.907 1.00 0.00 H new ATOM 65 N PHE A 4 5.329 -2.118 0.395 1.00 0.00 N ATOM 66 CA PHE A 4 4.304 -2.205 1.472 1.00 0.00 C ATOM 67 C PHE A 4 4.025 -1.027 2.445 1.00 0.00 C ATOM 68 O PHE A 4 3.654 -1.255 3.596 1.00 0.00 O ATOM 69 CB PHE A 4 4.330 -3.588 2.172 1.00 0.00 C ATOM 70 CG PHE A 4 3.779 -4.803 1.435 1.00 0.00 C ATOM 71 CD1 PHE A 4 3.225 -4.708 0.147 1.00 0.00 C ATOM 72 CD2 PHE A 4 3.761 -6.046 2.097 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.754 -5.852 -0.512 1.00 0.00 C ATOM 74 CE2 PHE A 4 3.212 -7.175 1.468 1.00 0.00 C ATOM 75 CZ PHE A 4 2.723 -7.085 0.157 1.00 0.00 C ATOM 0 H PHE A 4 6.083 -2.785 0.562 1.00 0.00 H new ATOM 0 HA PHE A 4 3.407 -2.077 0.866 1.00 0.00 H new ATOM 0 HB2 PHE A 4 5.366 -3.804 2.433 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.778 -3.493 3.107 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.162 -3.746 -0.339 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.171 -6.131 3.092 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.415 -5.784 -1.535 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.166 -8.116 1.996 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.325 -7.960 -0.335 1.00 0.00 H new ATOM 85 N ASP A 5 3.754 0.114 1.824 1.00 0.00 N ATOM 86 CA ASP A 5 2.594 0.929 2.139 1.00 0.00 C ATOM 87 C ASP A 5 1.620 0.855 0.958 1.00 0.00 C ATOM 88 O ASP A 5 0.425 0.832 1.181 1.00 0.00 O ATOM 89 CB ASP A 5 2.981 2.387 2.384 1.00 0.00 C ATOM 90 CG ASP A 5 3.455 3.136 1.113 1.00 0.00 C ATOM 91 OD1 ASP A 5 3.963 2.450 0.180 1.00 0.00 O ATOM 92 OD2 ASP A 5 2.889 4.213 0.863 1.00 0.00 O ATOM 0 H ASP A 5 4.339 0.500 1.083 1.00 0.00 H new ATOM 0 HA ASP A 5 2.135 0.549 3.051 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.125 2.914 2.805 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.775 2.421 3.130 1.00 0.00 H new ATOM 97 N LEU A 6 2.049 0.568 -0.271 1.00 0.00 N ATOM 98 CA LEU A 6 1.107 0.493 -1.411 1.00 0.00 C ATOM 99 C LEU A 6 -0.021 -0.571 -1.372 1.00 0.00 C ATOM 100 O LEU A 6 -1.011 -0.389 -2.068 1.00 0.00 O ATOM 101 CB LEU A 6 1.913 0.567 -2.719 1.00 0.00 C ATOM 102 CG LEU A 6 2.236 -0.720 -3.513 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.479 -1.992 -2.689 1.00 0.00 C ATOM 104 CD2 LEU A 6 1.165 -1.082 -4.548 1.00 0.00 C ATOM 0 H LEU A 6 3.023 0.385 -0.511 1.00 0.00 H new ATOM 0 HA LEU A 6 0.462 1.368 -1.329 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.374 1.234 -3.392 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.863 1.048 -2.485 1.00 0.00 H new ATOM 0 HG LEU A 6 3.175 -0.428 -3.983 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.695 -2.824 -3.359 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.325 -1.836 -2.020 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.589 -2.221 -2.102 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.456 -1.995 -5.068 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.211 -1.239 -4.045 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.066 -0.270 -5.268 1.00 0.00 H new ATOM 116 N LEU A 7 -0.054 -1.538 -0.432 1.00 0.00 N ATOM 117 CA LEU A 7 -1.316 -2.249 -0.061 1.00 0.00 C ATOM 118 C LEU A 7 -2.085 -1.658 1.143 1.00 0.00 C ATOM 119 O LEU A 7 -3.313 -1.664 1.167 1.00 0.00 O ATOM 120 CB LEU A 7 -1.158 -3.765 0.168 1.00 0.00 C ATOM 121 CG LEU A 7 -0.270 -4.530 -0.815 1.00 0.00 C ATOM 122 CD1 LEU A 7 -0.422 -6.035 -0.577 1.00 0.00 C ATOM 123 CD2 LEU A 7 -0.571 -4.270 -2.291 1.00 0.00 C ATOM 0 H LEU A 7 0.767 -1.850 0.086 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.910 -2.083 -0.960 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.760 -3.916 1.171 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.150 -4.215 0.148 1.00 0.00 H new ATOM 0 HG LEU A 7 0.740 -4.170 -0.622 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.211 -6.580 -1.278 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.123 -6.274 0.444 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.462 -6.324 -0.727 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.109 -4.856 -2.910 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.599 -4.558 -2.509 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.437 -3.210 -2.508 1.00 0.00 H new ATOM 135 N LYS A 8 -1.411 -0.877 1.985 1.00 0.00 N ATOM 136 CA LYS A 8 -2.060 0.107 2.867 1.00 0.00 C ATOM 137 C LYS A 8 -2.615 1.294 2.049 1.00 0.00 C ATOM 138 O LYS A 8 -3.409 2.057 2.585 1.00 0.00 O ATOM 139 CB LYS A 8 -1.121 0.589 3.999 1.00 0.00 C ATOM 140 CG LYS A 8 -0.324 -0.534 4.708 1.00 0.00 C ATOM 141 CD LYS A 8 -1.106 -1.839 4.997 1.00 0.00 C ATOM 142 CE LYS A 8 -1.962 -1.816 6.268 1.00 0.00 C ATOM 143 NZ LYS A 8 -2.731 -0.557 6.429 1.00 0.00 N ATOM 0 H LYS A 8 -0.396 -0.904 2.079 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.898 -0.394 3.351 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.415 1.309 3.584 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.716 1.118 4.744 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.543 -0.781 4.095 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.055 -0.143 5.653 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.753 -2.053 4.146 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.395 -2.662 5.071 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.654 -2.658 6.248 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.317 -1.954 7.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.492 -0.701 7.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.097 0.197 6.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.144 -0.283 5.515 1.00 0.00 H new ATOM 157 N ARG A 9 -2.362 1.341 0.731 1.00 0.00 N ATOM 158 CA ARG A 9 -3.087 2.157 -0.262 1.00 0.00 C ATOM 159 C ARG A 9 -4.280 1.443 -0.927 1.00 0.00 C ATOM 160 O ARG A 9 -5.265 2.111 -1.211 1.00 0.00 O ATOM 161 CB ARG A 9 -2.065 2.634 -1.300 1.00 0.00 C ATOM 162 CG ARG A 9 -2.508 3.810 -2.170 1.00 0.00 C ATOM 163 CD ARG A 9 -2.281 5.156 -1.468 1.00 0.00 C ATOM 164 NE ARG A 9 -1.971 6.214 -2.451 1.00 0.00 N ATOM 165 CZ ARG A 9 -0.771 6.538 -2.907 1.00 0.00 C ATOM 166 NH1 ARG A 9 0.324 5.951 -2.504 1.00 0.00 N ATOM 167 NH2 ARG A 9 -0.657 7.464 -3.818 1.00 0.00 N ATOM 0 H ARG A 9 -1.616 0.789 0.308 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.545 2.998 0.258 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.149 2.915 -0.780 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.817 1.796 -1.952 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.958 3.794 -3.111 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.564 3.702 -2.416 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.170 5.430 -0.900 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.462 5.065 -0.754 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.760 6.748 -2.815 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.277 5.207 -1.808 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.226 6.236 -2.886 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.489 7.934 -4.175 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.264 7.719 -4.174 1.00 0.00 H new ATOM 181 N ILE A 10 -4.266 0.124 -1.158 1.00 0.00 N ATOM 182 CA ILE A 10 -5.409 -0.569 -1.808 1.00 0.00 C ATOM 183 C ILE A 10 -6.653 -0.621 -0.895 1.00 0.00 C ATOM 184 O ILE A 10 -7.758 -0.488 -1.408 1.00 0.00 O ATOM 185 CB ILE A 10 -5.045 -1.971 -2.366 1.00 0.00 C ATOM 186 CG1 ILE A 10 -4.880 -3.060 -1.282 1.00 0.00 C ATOM 187 CG2 ILE A 10 -3.842 -1.887 -3.331 1.00 0.00 C ATOM 188 CD1 ILE A 10 -4.815 -4.485 -1.833 1.00 0.00 C ATOM 0 H ILE A 10 -3.489 -0.488 -0.911 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.665 0.040 -2.675 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.907 -2.306 -2.943 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.970 -2.859 -0.716 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.713 -2.990 -0.582 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.607 -2.883 -3.708 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.091 -1.232 -4.166 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.978 -1.487 -2.801 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.699 -5.189 -1.009 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.735 -4.708 -2.374 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.965 -4.575 -2.510 1.00 0.00 H new ATOM 200 N LEU A 11 -6.498 -0.581 0.441 1.00 0.00 N ATOM 201 CA LEU A 11 -7.644 -0.522 1.374 1.00 0.00 C ATOM 202 C LEU A 11 -8.396 0.834 1.405 1.00 0.00 C ATOM 203 O LEU A 11 -9.330 0.995 2.184 1.00 0.00 O ATOM 204 CB LEU A 11 -7.219 -1.020 2.781 1.00 0.00 C ATOM 205 CG LEU A 11 -6.807 0.062 3.816 1.00 0.00 C ATOM 206 CD1 LEU A 11 -7.481 -0.151 5.165 1.00 0.00 C ATOM 207 CD2 LEU A 11 -5.307 0.032 4.055 1.00 0.00 C ATOM 0 H LEU A 11 -5.588 -0.588 0.902 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.395 -1.206 0.980 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.045 -1.594 3.201 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.382 -1.708 2.659 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.119 1.018 3.396 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.164 0.629 5.857 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.563 -0.108 5.042 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.199 -1.126 5.563 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.039 0.798 4.783 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.019 -0.948 4.436 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.785 0.225 3.118 1.00 0.00 H new ATOM 219 N LYS A 12 -7.843 1.874 0.764 1.00 0.00 N ATOM 220 CA LYS A 12 -8.075 3.301 1.065 1.00 0.00 C ATOM 221 C LYS A 12 -9.545 3.681 1.321 1.00 0.00 C ATOM 222 O LYS A 12 -9.845 4.876 1.253 1.00 0.00 O ATOM 223 CB LYS A 12 -7.442 4.158 -0.049 1.00 0.00 C ATOM 224 CG LYS A 12 -8.181 3.989 -1.398 1.00 0.00 C ATOM 225 CD LYS A 12 -7.344 4.449 -2.600 1.00 0.00 C ATOM 226 CE LYS A 12 -7.170 5.972 -2.632 1.00 0.00 C ATOM 227 NZ LYS A 12 -8.437 6.671 -2.978 1.00 0.00 N ATOM 0 H LYS A 12 -7.194 1.742 -0.012 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.589 3.506 2.019 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.460 5.207 0.246 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.395 3.879 -0.171 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.451 2.941 -1.530 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.111 4.557 -1.371 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.364 3.973 -2.562 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.823 4.120 -3.522 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.820 6.317 -1.659 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.401 6.234 -3.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.247 7.683 -3.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.830 6.265 -3.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.121 6.554 -2.203 1.00 0.00 H new