USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 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+ -171:sc= 0 (180deg=-0.086) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.811 11.136 15.454 1.00 0.00 N ATOM 2 CA GLY A 1 10.580 10.559 16.596 1.00 0.00 C ATOM 3 C GLY A 1 10.912 9.098 16.312 1.00 0.00 C ATOM 4 O GLY A 1 12.031 8.646 16.554 1.00 0.00 O ATOM 0 H1 GLY A 1 9.720 12.164 15.581 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.312 10.940 14.564 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.865 10.706 15.420 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.498 11.126 16.751 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.998 10.637 17.514 1.00 0.00 H new ATOM 10 N ILE A 2 9.926 8.368 15.807 1.00 0.00 N ATOM 11 CA ILE A 2 10.096 6.956 15.495 1.00 0.00 C ATOM 12 C ILE A 2 10.804 6.817 14.154 1.00 0.00 C ATOM 13 O ILE A 2 10.469 7.509 13.197 1.00 0.00 O ATOM 14 CB ILE A 2 8.716 6.288 15.449 1.00 0.00 C ATOM 15 CG1 ILE A 2 7.993 6.528 16.776 1.00 0.00 C ATOM 16 CG2 ILE A 2 8.863 4.780 15.233 1.00 0.00 C ATOM 17 CD1 ILE A 2 6.539 6.069 16.651 1.00 0.00 C ATOM 0 H ILE A 2 8.996 8.733 15.604 1.00 0.00 H new ATOM 0 HA ILE A 2 10.702 6.470 16.260 1.00 0.00 H new ATOM 0 HB ILE A 2 8.146 6.716 14.625 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.491 5.983 17.578 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.031 7.585 17.038 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.876 4.319 15.202 1.00 0.00 H new ATOM 0 HG22 ILE A 2 9.379 4.596 14.291 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.439 4.350 16.052 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.021 6.239 17.595 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.046 6.634 15.860 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.512 5.007 16.409 1.00 0.00 H new ATOM 29 N LEU A 3 11.787 5.924 14.102 1.00 0.00 N ATOM 30 CA LEU A 3 12.561 5.698 12.879 1.00 0.00 C ATOM 31 C LEU A 3 11.638 5.528 11.679 1.00 0.00 C ATOM 32 O LEU A 3 11.979 5.904 10.559 1.00 0.00 O ATOM 33 CB LEU A 3 13.432 4.442 13.049 1.00 0.00 C ATOM 34 CG LEU A 3 14.189 4.118 11.750 1.00 0.00 C ATOM 35 CD1 LEU A 3 15.044 5.321 11.318 1.00 0.00 C ATOM 36 CD2 LEU A 3 15.089 2.902 12.003 1.00 0.00 C ATOM 0 H LEU A 3 12.069 5.343 14.891 1.00 0.00 H new ATOM 0 HA LEU A 3 13.197 6.565 12.702 1.00 0.00 H new ATOM 0 HB2 LEU A 3 14.143 4.595 13.860 1.00 0.00 H new ATOM 0 HB3 LEU A 3 12.805 3.596 13.330 1.00 0.00 H new ATOM 0 HG LEU A 3 13.478 3.899 10.953 1.00 0.00 H new ATOM 0 HD11 LEU A 3 15.575 5.078 10.397 1.00 0.00 H new ATOM 0 HD12 LEU A 3 14.399 6.184 11.149 1.00 0.00 H new ATOM 0 HD13 LEU A 3 15.765 5.555 12.101 1.00 0.00 H new ATOM 0 HD21 LEU A 3 15.634 2.657 11.092 1.00 0.00 H new ATOM 0 HD22 LEU A 3 15.797 3.133 12.799 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.476 2.051 12.299 1.00 0.00 H new ATOM 48 N ASP A 4 10.475 4.954 11.932 1.00 0.00 N ATOM 49 CA ASP A 4 9.491 4.707 10.883 1.00 0.00 C ATOM 50 C ASP A 4 8.999 6.011 10.263 1.00 0.00 C ATOM 51 O ASP A 4 8.879 6.125 9.043 1.00 0.00 O ATOM 52 CB ASP A 4 8.306 3.941 11.485 1.00 0.00 C ATOM 53 CG ASP A 4 8.731 2.510 11.799 1.00 0.00 C ATOM 54 OD1 ASP A 4 9.792 2.118 11.343 1.00 0.00 O ATOM 55 OD2 ASP A 4 7.992 1.828 12.489 1.00 0.00 O ATOM 0 H ASP A 4 10.184 4.647 12.860 1.00 0.00 H new ATOM 0 HA ASP A 4 9.962 4.120 10.094 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.962 4.437 12.393 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.469 3.938 10.787 1.00 0.00 H new ATOM 60 N ALA A 5 8.715 6.983 11.115 1.00 0.00 N ATOM 61 CA ALA A 5 8.225 8.284 10.664 1.00 0.00 C ATOM 62 C ALA A 5 9.289 9.031 9.861 1.00 0.00 C ATOM 63 O ALA A 5 8.987 9.664 8.850 1.00 0.00 O ATOM 64 CB ALA A 5 7.832 9.127 11.885 1.00 0.00 C ATOM 0 H ALA A 5 8.814 6.899 12.127 1.00 0.00 H new ATOM 0 HA ALA A 5 7.361 8.119 10.020 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.466 10.099 11.554 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.048 8.615 12.444 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.702 9.267 12.526 1.00 0.00 H new ATOM 70 N ILE A 6 10.526 8.945 10.323 1.00 0.00 N ATOM 71 CA ILE A 6 11.648 9.611 9.663 1.00 0.00 C ATOM 72 C ILE A 6 11.863 9.064 8.256 1.00 0.00 C ATOM 73 O ILE A 6 12.105 9.816 7.312 1.00 0.00 O ATOM 74 CB ILE A 6 12.907 9.396 10.513 1.00 0.00 C ATOM 75 CG1 ILE A 6 12.755 10.182 11.817 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.154 9.875 9.764 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.814 9.736 12.825 1.00 0.00 C ATOM 0 H ILE A 6 10.784 8.418 11.157 1.00 0.00 H new ATOM 0 HA ILE A 6 11.431 10.675 9.571 1.00 0.00 H new ATOM 0 HB ILE A 6 13.023 8.333 10.723 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.855 11.250 11.621 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.759 10.026 12.231 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.036 9.714 10.384 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.257 9.316 8.834 1.00 0.00 H new ATOM 0 HG23 ILE A 6 14.058 10.937 9.540 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.697 10.301 13.750 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.694 8.673 13.032 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.807 9.916 12.413 1.00 0.00 H new ATOM 89 N LYS A 7 11.781 7.754 8.140 1.00 0.00 N ATOM 90 CA LYS A 7 11.971 7.074 6.868 1.00 0.00 C ATOM 91 C LYS A 7 10.919 7.479 5.846 1.00 0.00 C ATOM 92 O LYS A 7 11.226 7.718 4.678 1.00 0.00 O ATOM 93 CB LYS A 7 11.888 5.574 7.135 1.00 0.00 C ATOM 94 CG LYS A 7 13.128 5.122 7.923 1.00 0.00 C ATOM 95 CD LYS A 7 14.234 4.746 6.943 1.00 0.00 C ATOM 96 CE LYS A 7 15.519 4.395 7.685 1.00 0.00 C ATOM 97 NZ LYS A 7 16.527 4.005 6.665 1.00 0.00 N ATOM 0 H LYS A 7 11.581 7.129 8.921 1.00 0.00 H new ATOM 0 HA LYS A 7 12.939 7.350 6.451 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.983 5.344 7.698 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.825 5.029 6.193 1.00 0.00 H new ATOM 0 HG2 LYS A 7 13.466 5.921 8.582 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.881 4.270 8.556 1.00 0.00 H new ATOM 0 HD2 LYS A 7 13.916 3.898 6.337 1.00 0.00 H new ATOM 0 HD3 LYS A 7 14.418 5.575 6.260 1.00 0.00 H new ATOM 0 HE2 LYS A 7 15.871 5.247 8.267 1.00 0.00 H new ATOM 0 HE3 LYS A 7 15.347 3.579 8.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 17.420 3.758 7.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 16.179 3.184 6.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 16.688 4.800 6.014 1.00 0.00 H new ATOM 111 N ALA A 8 9.681 7.550 6.297 1.00 0.00 N ATOM 112 CA ALA A 8 8.576 7.920 5.427 1.00 0.00 C ATOM 113 C ALA A 8 8.756 9.333 4.879 1.00 0.00 C ATOM 114 O ALA A 8 8.515 9.588 3.700 1.00 0.00 O ATOM 115 CB ALA A 8 7.271 7.840 6.222 1.00 0.00 C ATOM 0 H ALA A 8 9.413 7.356 7.262 1.00 0.00 H new ATOM 0 HA ALA A 8 8.548 7.231 4.583 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.435 8.116 5.579 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.128 6.822 6.586 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.318 8.525 7.069 1.00 0.00 H new ATOM 121 N ILE A 9 9.180 10.239 5.750 1.00 0.00 N ATOM 122 CA ILE A 9 9.393 11.634 5.370 1.00 0.00 C ATOM 123 C ILE A 9 10.498 11.758 4.325 1.00 0.00 C ATOM 124 O ILE A 9 10.372 12.503 3.355 1.00 0.00 O ATOM 125 CB ILE A 9 9.770 12.430 6.627 1.00 0.00 C ATOM 126 CG1 ILE A 9 8.557 12.494 7.547 1.00 0.00 C ATOM 127 CG2 ILE A 9 10.206 13.852 6.254 1.00 0.00 C ATOM 128 CD1 ILE A 9 8.981 12.995 8.926 1.00 0.00 C ATOM 0 H ILE A 9 9.384 10.034 6.728 1.00 0.00 H new ATOM 0 HA ILE A 9 8.476 12.029 4.932 1.00 0.00 H new ATOM 0 HB ILE A 9 10.601 11.935 7.130 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.803 13.158 7.124 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.101 11.508 7.632 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.469 14.401 7.158 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.071 13.806 5.593 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.388 14.362 5.745 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.111 13.039 9.581 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.719 12.314 9.349 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.416 13.990 8.834 1.00 0.00 H new ATOM 140 N ALA A 10 11.577 11.020 4.542 1.00 0.00 N ATOM 141 CA ALA A 10 12.719 11.043 3.632 1.00 0.00 C ATOM 142 C ALA A 10 12.341 10.513 2.252 1.00 0.00 C ATOM 143 O ALA A 10 12.760 11.054 1.228 1.00 0.00 O ATOM 144 CB ALA A 10 13.845 10.176 4.211 1.00 0.00 C ATOM 0 H ALA A 10 11.688 10.396 5.341 1.00 0.00 H new ATOM 0 HA ALA A 10 13.049 12.076 3.525 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.700 10.190 3.535 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.144 10.569 5.182 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.492 9.151 4.328 1.00 0.00 H new ATOM 150 N LYS A 11 11.559 9.447 2.243 1.00 0.00 N ATOM 151 CA LYS A 11 11.124 8.815 1.001 1.00 0.00 C ATOM 152 C LYS A 11 10.298 9.799 0.157 1.00 0.00 C ATOM 153 O LYS A 11 10.520 9.956 -1.043 1.00 0.00 O ATOM 154 CB LYS A 11 10.274 7.581 1.369 1.00 0.00 C ATOM 155 CG LYS A 11 10.345 6.517 0.267 1.00 0.00 C ATOM 156 CD LYS A 11 9.778 7.084 -1.023 1.00 0.00 C ATOM 157 CE LYS A 11 9.521 5.960 -2.020 1.00 0.00 C ATOM 158 NZ LYS A 11 8.874 6.538 -3.231 1.00 0.00 N ATOM 0 H LYS A 11 11.208 8.995 3.087 1.00 0.00 H new ATOM 0 HA LYS A 11 11.989 8.516 0.410 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.627 7.159 2.310 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.238 7.882 1.523 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.378 6.203 0.116 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.784 5.632 0.565 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.850 7.618 -0.818 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.474 7.806 -1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.457 5.471 -2.288 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.880 5.199 -1.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.692 5.782 -3.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.975 6.986 -2.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.503 7.250 -3.654 1.00 0.00 H new ATOM 172 N ALA A 12 9.358 10.471 0.806 1.00 0.00 N ATOM 173 CA ALA A 12 8.499 11.435 0.122 1.00 0.00 C ATOM 174 C ALA A 12 9.315 12.583 -0.462 1.00 0.00 C ATOM 175 O ALA A 12 9.053 13.044 -1.574 1.00 0.00 O ATOM 176 CB ALA A 12 7.474 11.991 1.117 1.00 0.00 C ATOM 0 H ALA A 12 9.169 10.369 1.803 1.00 0.00 H new ATOM 0 HA ALA A 12 7.992 10.926 -0.698 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.830 12.711 0.612 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.868 11.175 1.509 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.994 12.483 1.939 1.00 0.00 H new ATOM 182 N ALA A 13 10.298 13.037 0.301 1.00 0.00 N ATOM 183 CA ALA A 13 11.157 14.138 -0.124 1.00 0.00 C ATOM 184 C ALA A 13 11.927 13.781 -1.392 1.00 0.00 C ATOM 185 O ALA A 13 12.078 14.609 -2.290 1.00 0.00 O ATOM 186 CB ALA A 13 12.143 14.472 0.997 1.00 0.00 C ATOM 0 H ALA A 13 10.523 12.660 1.222 1.00 0.00 H new ATOM 0 HA ALA A 13 10.528 15.002 -0.340 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.786 15.294 0.683 1.00 0.00 H new ATOM 0 HB2 ALA A 13 11.592 14.764 1.891 1.00 0.00 H new ATOM 0 HB3 ALA A 13 12.754 13.597 1.217 1.00 0.00 H new ATOM 192 N GLY A 14 12.409 12.549 -1.457 1.00 0.00 N ATOM 193 CA GLY A 14 13.165 12.085 -2.619 1.00 0.00 C ATOM 194 C GLY A 14 13.691 10.668 -2.400 1.00 0.00 C ATOM 195 O GLY A 14 14.069 10.306 -1.285 1.00 0.00 O ATOM 0 H GLY A 14 12.292 11.851 -0.722 1.00 0.00 H new ATOM 0 HA2 GLY A 14 12.529 12.108 -3.504 1.00 0.00 H new ATOM 0 HA3 GLY A 14 13.999 12.761 -2.808 1.00 0.00 H new HETATM 199 N NH2 A 15 13.739 9.838 -3.406 1.00 0.00 N TER 202 NH2 A 15