USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 109 hydrogens (2 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 1 GLY N :NH3+ -152:sc= 0.00825 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc=-0.00808 (180deg=-0.245) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.608 11.415 16.215 1.00 0.00 N ATOM 2 CA GLY A 1 10.466 10.545 16.605 1.00 0.00 C ATOM 3 C GLY A 1 10.807 9.088 16.324 1.00 0.00 C ATOM 4 O GLY A 1 11.923 8.635 16.585 1.00 0.00 O ATOM 0 H1 GLY A 1 11.604 12.275 16.799 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.501 10.902 16.360 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.518 11.677 15.213 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.241 10.678 17.663 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.572 10.832 16.051 1.00 0.00 H new ATOM 10 N ILE A 2 9.832 8.366 15.785 1.00 0.00 N ATOM 11 CA ILE A 2 10.009 6.966 15.459 1.00 0.00 C ATOM 12 C ILE A 2 10.746 6.847 14.134 1.00 0.00 C ATOM 13 O ILE A 2 10.444 7.561 13.174 1.00 0.00 O ATOM 14 CB ILE A 2 8.637 6.292 15.374 1.00 0.00 C ATOM 15 CG1 ILE A 2 7.787 6.740 16.572 1.00 0.00 C ATOM 16 CG2 ILE A 2 8.789 4.768 15.390 1.00 0.00 C ATOM 17 CD1 ILE A 2 8.539 6.490 17.885 1.00 0.00 C ATOM 0 H ILE A 2 8.907 8.735 15.565 1.00 0.00 H new ATOM 0 HA ILE A 2 10.597 6.472 16.232 1.00 0.00 H new ATOM 0 HB ILE A 2 8.151 6.582 14.443 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.546 7.799 16.479 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.842 6.198 16.578 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.805 4.304 15.329 1.00 0.00 H new ATOM 0 HG22 ILE A 2 9.392 4.454 14.538 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.278 4.461 16.314 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.923 6.813 18.724 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.757 5.426 17.983 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.473 7.053 17.882 1.00 0.00 H new ATOM 29 N LEU A 3 11.728 5.958 14.102 1.00 0.00 N ATOM 30 CA LEU A 3 12.536 5.753 12.907 1.00 0.00 C ATOM 31 C LEU A 3 11.653 5.571 11.686 1.00 0.00 C ATOM 32 O LEU A 3 12.012 5.965 10.578 1.00 0.00 O ATOM 33 CB LEU A 3 13.411 4.513 13.092 1.00 0.00 C ATOM 34 CG LEU A 3 14.507 4.799 14.129 1.00 0.00 C ATOM 35 CD1 LEU A 3 15.160 3.481 14.563 1.00 0.00 C ATOM 36 CD2 LEU A 3 15.579 5.744 13.543 1.00 0.00 C ATOM 0 H LEU A 3 11.986 5.366 14.891 1.00 0.00 H new ATOM 0 HA LEU A 3 13.163 6.632 12.755 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.800 3.671 13.418 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.862 4.230 12.141 1.00 0.00 H new ATOM 0 HG LEU A 3 14.052 5.284 14.993 1.00 0.00 H new ATOM 0 HD11 LEU A 3 15.938 3.685 15.299 1.00 0.00 H new ATOM 0 HD12 LEU A 3 14.406 2.829 15.004 1.00 0.00 H new ATOM 0 HD13 LEU A 3 15.601 2.991 13.695 1.00 0.00 H new ATOM 0 HD21 LEU A 3 16.346 5.934 14.294 1.00 0.00 H new ATOM 0 HD22 LEU A 3 16.034 5.280 12.668 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.114 6.686 13.253 1.00 0.00 H new ATOM 48 N ASP A 4 10.504 4.966 11.907 1.00 0.00 N ATOM 49 CA ASP A 4 9.557 4.713 10.828 1.00 0.00 C ATOM 50 C ASP A 4 9.063 6.023 10.217 1.00 0.00 C ATOM 51 O ASP A 4 8.939 6.143 8.997 1.00 0.00 O ATOM 52 CB ASP A 4 8.368 3.920 11.371 1.00 0.00 C ATOM 53 CG ASP A 4 8.793 2.486 11.664 1.00 0.00 C ATOM 54 OD1 ASP A 4 9.825 2.079 11.157 1.00 0.00 O ATOM 55 OD2 ASP A 4 8.082 1.815 12.395 1.00 0.00 O ATOM 0 H ASP A 4 10.198 4.638 12.823 1.00 0.00 H new ATOM 0 HA ASP A 4 10.062 4.140 10.050 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.990 4.390 12.279 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.554 3.927 10.647 1.00 0.00 H new ATOM 60 N ALA A 5 8.777 6.992 11.079 1.00 0.00 N ATOM 61 CA ALA A 5 8.284 8.294 10.632 1.00 0.00 C ATOM 62 C ALA A 5 9.345 9.033 9.823 1.00 0.00 C ATOM 63 O ALA A 5 9.046 9.664 8.811 1.00 0.00 O ATOM 64 CB ALA A 5 7.897 9.140 11.848 1.00 0.00 C ATOM 0 H ALA A 5 8.877 6.903 12.090 1.00 0.00 H new ATOM 0 HA ALA A 5 7.414 8.130 9.997 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.530 10.110 11.514 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.116 8.631 12.412 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.770 9.282 12.485 1.00 0.00 H new ATOM 70 N ILE A 6 10.582 8.949 10.293 1.00 0.00 N ATOM 71 CA ILE A 6 11.709 9.610 9.639 1.00 0.00 C ATOM 72 C ILE A 6 11.931 9.050 8.238 1.00 0.00 C ATOM 73 O ILE A 6 12.183 9.795 7.288 1.00 0.00 O ATOM 74 CB ILE A 6 12.958 9.411 10.506 1.00 0.00 C ATOM 75 CG1 ILE A 6 12.786 10.219 11.796 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.217 9.885 9.768 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.824 9.782 12.831 1.00 0.00 C ATOM 0 H ILE A 6 10.834 8.426 11.131 1.00 0.00 H new ATOM 0 HA ILE A 6 11.497 10.674 9.533 1.00 0.00 H new ATOM 0 HB ILE A 6 13.075 8.351 10.730 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.896 11.283 11.586 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.781 10.075 12.194 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.090 9.734 10.403 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.335 9.314 8.847 1.00 0.00 H new ATOM 0 HG23 ILE A 6 14.122 10.944 9.529 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.694 10.362 13.744 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.694 8.723 13.052 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.826 9.949 12.435 1.00 0.00 H new ATOM 89 N LYS A 7 11.847 7.734 8.130 1.00 0.00 N ATOM 90 CA LYS A 7 12.044 7.052 6.861 1.00 0.00 C ATOM 91 C LYS A 7 10.974 7.453 5.852 1.00 0.00 C ATOM 92 O LYS A 7 11.268 7.683 4.677 1.00 0.00 O ATOM 93 CB LYS A 7 11.984 5.547 7.108 1.00 0.00 C ATOM 94 CG LYS A 7 13.175 5.104 7.977 1.00 0.00 C ATOM 95 CD LYS A 7 14.409 4.889 7.103 1.00 0.00 C ATOM 96 CE LYS A 7 15.589 4.454 7.967 1.00 0.00 C ATOM 97 NZ LYS A 7 16.778 4.249 7.095 1.00 0.00 N ATOM 0 H LYS A 7 11.642 7.113 8.912 1.00 0.00 H new ATOM 0 HA LYS A 7 13.013 7.333 6.449 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.048 5.289 7.603 1.00 0.00 H new ATOM 0 HB3 LYS A 7 12.000 5.014 6.157 1.00 0.00 H new ATOM 0 HG2 LYS A 7 13.383 5.859 8.735 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.928 4.183 8.504 1.00 0.00 H new ATOM 0 HD2 LYS A 7 14.202 4.132 6.347 1.00 0.00 H new ATOM 0 HD3 LYS A 7 14.655 5.809 6.573 1.00 0.00 H new ATOM 0 HE2 LYS A 7 15.802 5.211 8.722 1.00 0.00 H new ATOM 0 HE3 LYS A 7 15.348 3.533 8.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 17.588 3.952 7.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 16.569 3.513 6.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 17.009 5.139 6.608 1.00 0.00 H new ATOM 111 N ALA A 8 9.735 7.523 6.321 1.00 0.00 N ATOM 112 CA ALA A 8 8.615 7.887 5.459 1.00 0.00 C ATOM 113 C ALA A 8 8.785 9.303 4.915 1.00 0.00 C ATOM 114 O ALA A 8 8.518 9.569 3.743 1.00 0.00 O ATOM 115 CB ALA A 8 7.311 7.803 6.254 1.00 0.00 C ATOM 0 H ALA A 8 9.479 7.333 7.290 1.00 0.00 H new ATOM 0 HA ALA A 8 8.586 7.193 4.619 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.474 8.075 5.610 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.172 6.785 6.619 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.356 8.489 7.100 1.00 0.00 H new ATOM 121 N ILE A 9 9.227 10.204 5.787 1.00 0.00 N ATOM 122 CA ILE A 9 9.435 11.603 5.420 1.00 0.00 C ATOM 123 C ILE A 9 10.526 11.731 4.360 1.00 0.00 C ATOM 124 O ILE A 9 10.390 12.492 3.399 1.00 0.00 O ATOM 125 CB ILE A 9 9.832 12.384 6.677 1.00 0.00 C ATOM 126 CG1 ILE A 9 8.631 12.448 7.624 1.00 0.00 C ATOM 127 CG2 ILE A 9 10.272 13.806 6.308 1.00 0.00 C ATOM 128 CD1 ILE A 9 9.093 12.826 9.034 1.00 0.00 C ATOM 0 H ILE A 9 9.450 9.989 6.759 1.00 0.00 H new ATOM 0 HA ILE A 9 8.513 12.007 5.002 1.00 0.00 H new ATOM 0 HB ILE A 9 10.666 11.878 7.164 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.910 13.180 7.261 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.123 11.484 7.645 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.551 14.347 7.212 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.128 13.759 5.635 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.450 14.324 5.814 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.231 12.869 9.700 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.797 12.078 9.399 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.580 13.801 9.008 1.00 0.00 H new ATOM 140 N ALA A 10 11.608 10.989 4.557 1.00 0.00 N ATOM 141 CA ALA A 10 12.736 11.020 3.632 1.00 0.00 C ATOM 142 C ALA A 10 12.327 10.504 2.257 1.00 0.00 C ATOM 143 O ALA A 10 12.746 11.033 1.227 1.00 0.00 O ATOM 144 CB ALA A 10 13.878 10.160 4.179 1.00 0.00 C ATOM 0 H ALA A 10 11.729 10.358 5.349 1.00 0.00 H new ATOM 0 HA ALA A 10 13.067 12.054 3.532 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.718 10.186 3.485 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.195 10.549 5.147 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.536 9.132 4.295 1.00 0.00 H new ATOM 150 N LYS A 11 11.515 9.458 2.259 1.00 0.00 N ATOM 151 CA LYS A 11 11.048 8.847 1.024 1.00 0.00 C ATOM 152 C LYS A 11 10.217 9.821 0.201 1.00 0.00 C ATOM 153 O LYS A 11 10.356 9.898 -1.021 1.00 0.00 O ATOM 154 CB LYS A 11 10.206 7.630 1.372 1.00 0.00 C ATOM 155 CG LYS A 11 11.111 6.485 1.854 1.00 0.00 C ATOM 156 CD LYS A 11 11.587 5.648 0.668 1.00 0.00 C ATOM 157 CE LYS A 11 12.670 4.682 1.141 1.00 0.00 C ATOM 158 NZ LYS A 11 12.089 3.723 2.125 1.00 0.00 N ATOM 0 H LYS A 11 11.164 9.013 3.107 1.00 0.00 H new ATOM 0 HA LYS A 11 11.913 8.559 0.427 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.485 7.886 2.148 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.635 7.311 0.500 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.970 6.892 2.388 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.567 5.855 2.557 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.752 5.095 0.239 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.978 6.296 -0.117 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.085 4.140 0.291 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.491 5.235 1.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.754 2.939 2.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.915 4.213 3.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.192 3.348 1.756 1.00 0.00 H new ATOM 172 N ALA A 12 9.350 10.553 0.886 1.00 0.00 N ATOM 173 CA ALA A 12 8.486 11.521 0.228 1.00 0.00 C ATOM 174 C ALA A 12 9.318 12.643 -0.385 1.00 0.00 C ATOM 175 O ALA A 12 9.013 13.140 -1.470 1.00 0.00 O ATOM 176 CB ALA A 12 7.507 12.112 1.244 1.00 0.00 C ATOM 0 H ALA A 12 9.227 10.495 1.897 1.00 0.00 H new ATOM 0 HA ALA A 12 7.933 11.015 -0.564 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.861 12.837 0.748 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.898 11.314 1.669 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.063 12.607 2.040 1.00 0.00 H new ATOM 182 N ALA A 13 10.363 13.041 0.336 1.00 0.00 N ATOM 183 CA ALA A 13 11.242 14.117 -0.111 1.00 0.00 C ATOM 184 C ALA A 13 11.951 13.755 -1.412 1.00 0.00 C ATOM 185 O ALA A 13 12.135 14.602 -2.286 1.00 0.00 O ATOM 186 CB ALA A 13 12.287 14.419 0.967 1.00 0.00 C ATOM 0 H ALA A 13 10.622 12.633 1.234 1.00 0.00 H new ATOM 0 HA ALA A 13 10.625 14.998 -0.289 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.939 15.223 0.626 1.00 0.00 H new ATOM 0 HB2 ALA A 13 11.785 14.724 1.885 1.00 0.00 H new ATOM 0 HB3 ALA A 13 12.882 13.526 1.158 1.00 0.00 H new ATOM 192 N GLY A 14 12.348 12.497 -1.530 1.00 0.00 N ATOM 193 CA GLY A 14 13.041 12.033 -2.726 1.00 0.00 C ATOM 194 C GLY A 14 14.343 12.799 -2.934 1.00 0.00 C ATOM 195 O GLY A 14 14.326 13.996 -3.224 1.00 0.00 O ATOM 0 H GLY A 14 12.204 11.781 -0.818 1.00 0.00 H new ATOM 0 HA2 GLY A 14 13.252 10.967 -2.638 1.00 0.00 H new ATOM 0 HA3 GLY A 14 12.397 12.160 -3.596 1.00 0.00 H new HETATM 199 N NH2 A 15 15.483 12.177 -2.802 1.00 0.00 N TER 202 NH2 A 15