USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 124 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 7 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.143) USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= -0.0278 (180deg=-0.261) USER MOD Single : A 16 HIS : no HD1:sc= -3.16! C(o=-3.2!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 -3.840 -14.043 5.469 1.00 0.00 N ATOM 11 CA VAL A 2 -4.495 -12.754 5.320 1.00 0.00 C ATOM 12 C VAL A 2 -3.461 -11.640 5.177 1.00 0.00 C ATOM 13 O VAL A 2 -3.694 -10.648 4.487 1.00 0.00 O ATOM 14 CB VAL A 2 -5.379 -12.486 6.541 1.00 0.00 C ATOM 15 CG1 VAL A 2 -6.728 -13.186 6.366 1.00 0.00 C ATOM 16 CG2 VAL A 2 -4.687 -13.026 7.796 1.00 0.00 C ATOM 0 HA VAL A 2 -5.110 -12.774 4.420 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.540 -11.413 6.642 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.354 -12.993 7.237 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.222 -12.805 5.472 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.570 -14.260 6.264 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.314 -12.837 8.667 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.527 -14.099 7.690 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.726 -12.527 7.925 1.00 0.00 H new ATOM 26 N VAL A 3 -2.319 -11.812 5.834 1.00 0.00 N ATOM 27 CA VAL A 3 -1.257 -10.816 5.774 1.00 0.00 C ATOM 28 C VAL A 3 -0.873 -10.528 4.326 1.00 0.00 C ATOM 29 O VAL A 3 -0.719 -9.372 3.933 1.00 0.00 O ATOM 30 CB VAL A 3 -0.029 -11.313 6.539 1.00 0.00 C ATOM 31 CG1 VAL A 3 1.065 -10.246 6.499 1.00 0.00 C ATOM 32 CG2 VAL A 3 -0.415 -11.592 7.994 1.00 0.00 C ATOM 0 H VAL A 3 -2.106 -12.626 6.410 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.622 -9.897 6.232 1.00 0.00 H new ATOM 0 HB VAL A 3 0.340 -12.229 6.077 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.940 -10.601 7.044 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.340 -10.045 5.463 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.697 -9.330 6.961 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.459 -11.946 8.541 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.784 -10.676 8.455 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.195 -12.353 8.024 1.00 0.00 H new ATOM 42 N ASP A 4 -0.720 -11.587 3.538 1.00 0.00 N ATOM 43 CA ASP A 4 -0.355 -11.436 2.135 1.00 0.00 C ATOM 44 C ASP A 4 -1.492 -10.787 1.352 1.00 0.00 C ATOM 45 O ASP A 4 -1.290 -9.793 0.655 1.00 0.00 O ATOM 46 CB ASP A 4 -0.031 -12.803 1.528 1.00 0.00 C ATOM 47 CG ASP A 4 0.577 -12.626 0.142 1.00 0.00 C ATOM 48 OD1 ASP A 4 1.235 -13.546 -0.317 1.00 0.00 O ATOM 49 OD2 ASP A 4 0.378 -11.574 -0.442 1.00 0.00 O ATOM 0 H ASP A 4 -0.842 -12.552 3.844 1.00 0.00 H new ATOM 0 HA ASP A 4 0.525 -10.795 2.076 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.664 -13.341 2.173 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.937 -13.405 1.463 1.00 0.00 H new ATOM 54 N ILE A 5 -2.686 -11.357 1.472 1.00 0.00 N ATOM 55 CA ILE A 5 -3.849 -10.826 0.771 1.00 0.00 C ATOM 56 C ILE A 5 -4.070 -9.359 1.131 1.00 0.00 C ATOM 57 O ILE A 5 -4.488 -8.561 0.293 1.00 0.00 O ATOM 58 CB ILE A 5 -5.094 -11.635 1.136 1.00 0.00 C ATOM 59 CG1 ILE A 5 -4.861 -13.109 0.799 1.00 0.00 C ATOM 60 CG2 ILE A 5 -6.294 -11.116 0.342 1.00 0.00 C ATOM 61 CD1 ILE A 5 -5.958 -13.960 1.443 1.00 0.00 C ATOM 0 H ILE A 5 -2.873 -12.181 2.044 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.668 -10.902 -0.301 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.293 -11.531 2.203 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.864 -13.251 -0.282 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.882 -13.425 1.160 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.181 -11.694 0.603 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.462 -10.066 0.581 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.096 -11.218 -0.725 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.792 -15.010 1.203 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.934 -13.827 2.525 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.931 -13.650 1.061 1.00 0.00 H new ATOM 73 N LEU A 6 -3.785 -9.014 2.383 1.00 0.00 N ATOM 74 CA LEU A 6 -3.958 -7.641 2.843 1.00 0.00 C ATOM 75 C LEU A 6 -2.892 -6.734 2.234 1.00 0.00 C ATOM 76 O LEU A 6 -3.153 -5.569 1.936 1.00 0.00 O ATOM 77 CB LEU A 6 -3.868 -7.587 4.373 1.00 0.00 C ATOM 78 CG LEU A 6 -4.144 -6.154 4.866 1.00 0.00 C ATOM 79 CD1 LEU A 6 -5.022 -6.200 6.120 1.00 0.00 C ATOM 80 CD2 LEU A 6 -2.821 -5.458 5.207 1.00 0.00 C ATOM 0 H LEU A 6 -3.436 -9.660 3.091 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.940 -7.291 2.525 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.588 -8.277 4.813 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.879 -7.909 4.699 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.656 -5.601 4.078 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.215 -5.185 6.466 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.967 -6.689 5.885 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.509 -6.759 6.903 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.022 -4.445 5.555 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.308 -6.016 5.990 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.191 -5.418 4.318 1.00 0.00 H new ATOM 92 N LYS A 7 -1.692 -7.276 2.053 1.00 0.00 N ATOM 93 CA LYS A 7 -0.598 -6.512 1.481 1.00 0.00 C ATOM 94 C LYS A 7 -1.011 -5.900 0.145 1.00 0.00 C ATOM 95 O LYS A 7 -0.741 -4.729 -0.122 1.00 0.00 O ATOM 96 CB LYS A 7 0.604 -7.439 1.283 1.00 0.00 C ATOM 97 CG LYS A 7 1.904 -6.646 1.440 1.00 0.00 C ATOM 98 CD LYS A 7 2.083 -6.256 2.915 1.00 0.00 C ATOM 99 CE LYS A 7 3.489 -6.640 3.390 1.00 0.00 C ATOM 100 NZ LYS A 7 4.503 -5.871 2.614 1.00 0.00 N ATOM 0 H LYS A 7 -1.456 -8.239 2.294 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.333 -5.701 2.159 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.572 -8.250 2.010 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.563 -7.896 0.294 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.751 -7.244 1.104 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.877 -5.753 0.816 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.928 -5.184 3.038 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.333 -6.758 3.526 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.595 -6.431 4.454 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.649 -7.710 3.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.412 -5.889 3.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.620 -6.301 1.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.185 -4.886 2.508 1.00 0.00 H new ATOM 114 N GLY A 8 -1.667 -6.701 -0.688 1.00 0.00 N ATOM 115 CA GLY A 8 -2.114 -6.227 -1.993 1.00 0.00 C ATOM 116 C GLY A 8 -3.057 -5.042 -1.846 1.00 0.00 C ATOM 117 O GLY A 8 -3.181 -4.215 -2.749 1.00 0.00 O ATOM 0 H GLY A 8 -1.900 -7.673 -0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.252 -5.939 -2.594 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.618 -7.034 -2.525 1.00 0.00 H new ATOM 121 N ALA A 9 -3.716 -4.970 -0.700 1.00 0.00 N ATOM 122 CA ALA A 9 -4.651 -3.883 -0.431 1.00 0.00 C ATOM 123 C ALA A 9 -3.899 -2.606 -0.070 1.00 0.00 C ATOM 124 O ALA A 9 -4.182 -1.535 -0.608 1.00 0.00 O ATOM 125 CB ALA A 9 -5.585 -4.271 0.717 1.00 0.00 C ATOM 0 H ALA A 9 -3.623 -5.647 0.057 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.238 -3.702 -1.331 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.280 -3.455 0.912 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.144 -5.166 0.445 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.997 -4.469 1.613 1.00 0.00 H new ATOM 131 N ALA A 10 -2.942 -2.727 0.845 1.00 0.00 N ATOM 132 CA ALA A 10 -2.158 -1.575 1.270 1.00 0.00 C ATOM 133 C ALA A 10 -1.264 -1.086 0.134 1.00 0.00 C ATOM 134 O ALA A 10 -1.083 0.117 -0.052 1.00 0.00 O ATOM 135 CB ALA A 10 -1.295 -1.947 2.478 1.00 0.00 C ATOM 0 H ALA A 10 -2.693 -3.604 1.303 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.844 -0.775 1.547 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.712 -1.080 2.789 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.937 -2.267 3.299 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.621 -2.759 2.207 1.00 0.00 H new ATOM 141 N LYS A 11 -0.706 -2.027 -0.620 1.00 0.00 N ATOM 142 CA LYS A 11 0.167 -1.681 -1.735 1.00 0.00 C ATOM 143 C LYS A 11 -0.573 -0.820 -2.753 1.00 0.00 C ATOM 144 O LYS A 11 0.010 0.077 -3.362 1.00 0.00 O ATOM 145 CB LYS A 11 0.676 -2.948 -2.412 1.00 0.00 C ATOM 146 CG LYS A 11 1.732 -2.589 -3.473 1.00 0.00 C ATOM 147 CD LYS A 11 1.339 -3.194 -4.825 1.00 0.00 C ATOM 148 CE LYS A 11 2.309 -2.706 -5.903 1.00 0.00 C ATOM 149 NZ LYS A 11 2.040 -1.270 -6.200 1.00 0.00 N ATOM 0 H LYS A 11 -0.841 -3.028 -0.481 1.00 0.00 H new ATOM 0 HA LYS A 11 1.012 -1.113 -1.344 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.108 -3.619 -1.669 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.154 -3.480 -2.878 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.819 -1.506 -3.561 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.709 -2.963 -3.167 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.359 -4.282 -4.768 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.319 -2.907 -5.081 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.338 -2.832 -5.566 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.195 -3.303 -6.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.466 -1.019 -7.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.013 -1.110 -6.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.453 -0.677 -5.452 1.00 0.00 H new ATOM 163 N ASP A 12 -1.860 -1.101 -2.934 1.00 0.00 N ATOM 164 CA ASP A 12 -2.670 -0.348 -3.882 1.00 0.00 C ATOM 165 C ASP A 12 -2.942 1.059 -3.354 1.00 0.00 C ATOM 166 O ASP A 12 -2.873 2.036 -4.100 1.00 0.00 O ATOM 167 CB ASP A 12 -3.995 -1.084 -4.120 1.00 0.00 C ATOM 168 CG ASP A 12 -3.913 -1.925 -5.392 1.00 0.00 C ATOM 169 OD1 ASP A 12 -4.155 -1.380 -6.455 1.00 0.00 O ATOM 170 OD2 ASP A 12 -3.607 -3.101 -5.282 1.00 0.00 O ATOM 0 H ASP A 12 -2.360 -1.840 -2.440 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.127 -0.264 -4.823 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.222 -1.724 -3.267 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.809 -0.364 -4.204 1.00 0.00 H new ATOM 175 N ILE A 13 -3.255 1.153 -2.065 1.00 0.00 N ATOM 176 CA ILE A 13 -3.539 2.446 -1.451 1.00 0.00 C ATOM 177 C ILE A 13 -2.251 3.237 -1.240 1.00 0.00 C ATOM 178 O ILE A 13 -2.133 4.380 -1.681 1.00 0.00 O ATOM 179 CB ILE A 13 -4.239 2.242 -0.107 1.00 0.00 C ATOM 180 CG1 ILE A 13 -5.511 1.418 -0.314 1.00 0.00 C ATOM 181 CG2 ILE A 13 -4.603 3.601 0.490 1.00 0.00 C ATOM 182 CD1 ILE A 13 -6.058 0.974 1.044 1.00 0.00 C ATOM 0 H ILE A 13 -3.318 0.357 -1.430 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.190 3.008 -2.120 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.571 1.714 0.574 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.258 2.010 -0.843 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.296 0.547 -0.934 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.102 3.456 1.448 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.696 4.188 0.638 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.270 4.130 -0.190 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.964 0.387 0.897 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.312 0.367 1.556 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.288 1.852 1.648 1.00 0.00 H new ATOM 194 N ALA A 14 -1.290 2.621 -0.559 1.00 0.00 N ATOM 195 CA ALA A 14 -0.016 3.276 -0.291 1.00 0.00 C ATOM 196 C ALA A 14 0.737 3.543 -1.590 1.00 0.00 C ATOM 197 O ALA A 14 1.561 4.454 -1.665 1.00 0.00 O ATOM 198 CB ALA A 14 0.840 2.399 0.625 1.00 0.00 C ATOM 0 H ALA A 14 -1.369 1.675 -0.185 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.217 4.228 0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.790 2.896 0.820 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.316 2.236 1.567 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.025 1.440 0.142 1.00 0.00 H new ATOM 204 N GLY A 15 0.450 2.742 -2.611 1.00 0.00 N ATOM 205 CA GLY A 15 1.109 2.903 -3.901 1.00 0.00 C ATOM 206 C GLY A 15 0.810 4.274 -4.495 1.00 0.00 C ATOM 207 O GLY A 15 1.722 5.030 -4.825 1.00 0.00 O ATOM 0 H GLY A 15 -0.228 1.981 -2.571 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.186 2.780 -3.782 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.773 2.124 -4.586 1.00 0.00 H new ATOM 211 N HIS A 16 -0.475 4.586 -4.627 1.00 0.00 N ATOM 212 CA HIS A 16 -0.886 5.869 -5.184 1.00 0.00 C ATOM 213 C HIS A 16 -0.577 6.997 -4.202 1.00 0.00 C ATOM 214 O HIS A 16 -0.094 8.060 -4.591 1.00 0.00 O ATOM 215 CB HIS A 16 -2.387 5.839 -5.508 1.00 0.00 C ATOM 216 CG HIS A 16 -3.174 6.501 -4.407 1.00 0.00 C ATOM 217 ND1 HIS A 16 -3.113 7.867 -4.174 1.00 0.00 N ATOM 218 CD2 HIS A 16 -4.046 6.000 -3.473 1.00 0.00 C ATOM 219 CE1 HIS A 16 -3.927 8.138 -3.137 1.00 0.00 C ATOM 220 NE2 HIS A 16 -4.520 7.036 -2.671 1.00 0.00 N ATOM 0 H HIS A 16 -1.245 3.973 -4.358 1.00 0.00 H new ATOM 0 HA HIS A 16 -0.329 6.051 -6.103 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.572 6.349 -6.453 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.719 4.808 -5.632 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.323 4.961 -3.375 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.082 9.127 -2.731 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -5.178 6.967 -1.895 1.00 0.00 H new ATOM 228 N LEU A 17 -0.866 6.754 -2.929 1.00 0.00 N ATOM 229 CA LEU A 17 -0.622 7.752 -1.895 1.00 0.00 C ATOM 230 C LEU A 17 0.869 8.057 -1.777 1.00 0.00 C ATOM 231 O LEU A 17 1.290 9.202 -1.936 1.00 0.00 O ATOM 232 CB LEU A 17 -1.150 7.250 -0.553 1.00 0.00 C ATOM 233 CG LEU A 17 -1.357 8.434 0.404 1.00 0.00 C ATOM 234 CD1 LEU A 17 -2.743 9.047 0.183 1.00 0.00 C ATOM 235 CD2 LEU A 17 -1.248 7.946 1.851 1.00 0.00 C ATOM 0 H LEU A 17 -1.267 5.880 -2.589 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.144 8.668 -2.173 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.091 6.720 -0.698 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.447 6.539 -0.119 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.593 9.187 0.210 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.883 9.886 0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.826 9.398 -0.846 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.508 8.294 0.372 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.395 8.786 2.530 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.011 7.190 2.038 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.261 7.514 2.016 1.00 0.00 H new