USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 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+ -172:sc= -0.147 (180deg=-0.312) USER MOD Single : A 7 LYS NZ :NH3+ 159:sc= -0.112 (180deg=-0.749) USER MOD Single : A 11 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.196) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.397 11.039 15.672 1.00 0.00 N ATOM 2 CA GLY A 1 10.585 10.620 16.472 1.00 0.00 C ATOM 3 C GLY A 1 10.857 9.133 16.243 1.00 0.00 C ATOM 4 O GLY A 1 11.930 8.630 16.571 1.00 0.00 O ATOM 0 H1 GLY A 1 9.293 12.073 15.720 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.526 10.750 14.681 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.543 10.587 16.056 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.456 11.208 16.184 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.409 10.809 17.531 1.00 0.00 H new ATOM 10 N ILE A 2 9.878 8.446 15.664 1.00 0.00 N ATOM 11 CA ILE A 2 10.007 7.030 15.374 1.00 0.00 C ATOM 12 C ILE A 2 10.802 6.869 14.088 1.00 0.00 C ATOM 13 O ILE A 2 10.584 7.603 13.125 1.00 0.00 O ATOM 14 CB ILE A 2 8.611 6.418 15.216 1.00 0.00 C ATOM 15 CG1 ILE A 2 7.709 6.927 16.349 1.00 0.00 C ATOM 16 CG2 ILE A 2 8.690 4.887 15.269 1.00 0.00 C ATOM 17 CD1 ILE A 2 8.358 6.662 17.713 1.00 0.00 C ATOM 0 H ILE A 2 8.985 8.853 15.387 1.00 0.00 H new ATOM 0 HA ILE A 2 10.524 6.520 16.186 1.00 0.00 H new ATOM 0 HB ILE A 2 8.198 6.712 14.251 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.529 7.995 16.227 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.739 6.433 16.299 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.691 4.467 15.155 1.00 0.00 H new ATOM 0 HG22 ILE A 2 9.329 4.527 14.462 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.107 4.577 16.227 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.705 7.029 18.504 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.514 5.591 17.840 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.317 7.177 17.766 1.00 0.00 H new ATOM 29 N LEU A 3 11.735 5.930 14.080 1.00 0.00 N ATOM 30 CA LEU A 3 12.563 5.710 12.899 1.00 0.00 C ATOM 31 C LEU A 3 11.682 5.539 11.679 1.00 0.00 C ATOM 32 O LEU A 3 12.035 5.945 10.570 1.00 0.00 O ATOM 33 CB LEU A 3 13.409 4.451 13.087 1.00 0.00 C ATOM 34 CG LEU A 3 14.477 4.690 14.164 1.00 0.00 C ATOM 35 CD1 LEU A 3 15.103 3.350 14.567 1.00 0.00 C ATOM 36 CD2 LEU A 3 15.577 5.635 13.639 1.00 0.00 C ATOM 0 H LEU A 3 11.939 5.313 14.867 1.00 0.00 H new ATOM 0 HA LEU A 3 13.216 6.572 12.760 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.772 3.615 13.375 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.885 4.179 12.145 1.00 0.00 H new ATOM 0 HG LEU A 3 14.004 5.153 15.030 1.00 0.00 H new ATOM 0 HD11 LEU A 3 15.861 3.518 15.332 1.00 0.00 H new ATOM 0 HD12 LEU A 3 14.330 2.691 14.962 1.00 0.00 H new ATOM 0 HD13 LEU A 3 15.564 2.887 13.695 1.00 0.00 H new ATOM 0 HD21 LEU A 3 16.324 5.792 14.417 1.00 0.00 H new ATOM 0 HD22 LEU A 3 16.052 5.190 12.764 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.134 6.592 13.364 1.00 0.00 H new ATOM 48 N ASP A 4 10.536 4.933 11.903 1.00 0.00 N ATOM 49 CA ASP A 4 9.573 4.683 10.837 1.00 0.00 C ATOM 50 C ASP A 4 9.061 5.991 10.240 1.00 0.00 C ATOM 51 O ASP A 4 8.930 6.121 9.021 1.00 0.00 O ATOM 52 CB ASP A 4 8.401 3.883 11.404 1.00 0.00 C ATOM 53 CG ASP A 4 8.847 2.455 11.699 1.00 0.00 C ATOM 54 OD1 ASP A 4 8.142 1.770 12.425 1.00 0.00 O ATOM 55 OD2 ASP A 4 9.888 2.065 11.197 1.00 0.00 O ATOM 0 H ASP A 4 10.241 4.599 12.821 1.00 0.00 H new ATOM 0 HA ASP A 4 10.066 4.120 10.044 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.033 4.355 12.315 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.575 3.876 10.693 1.00 0.00 H new ATOM 60 N ALA A 5 8.770 6.949 11.108 1.00 0.00 N ATOM 61 CA ALA A 5 8.260 8.249 10.671 1.00 0.00 C ATOM 62 C ALA A 5 9.306 9.001 9.851 1.00 0.00 C ATOM 63 O ALA A 5 8.993 9.624 8.836 1.00 0.00 O ATOM 64 CB ALA A 5 7.882 9.085 11.897 1.00 0.00 C ATOM 0 H ALA A 5 8.877 6.855 12.118 1.00 0.00 H new ATOM 0 HA ALA A 5 7.384 8.082 10.045 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.502 10.054 11.573 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.113 8.566 12.468 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.762 9.231 12.523 1.00 0.00 H new ATOM 70 N ILE A 6 10.546 8.934 10.308 1.00 0.00 N ATOM 71 CA ILE A 6 11.657 9.609 9.637 1.00 0.00 C ATOM 72 C ILE A 6 11.875 9.042 8.236 1.00 0.00 C ATOM 73 O ILE A 6 12.107 9.782 7.278 1.00 0.00 O ATOM 74 CB ILE A 6 12.913 9.436 10.496 1.00 0.00 C ATOM 75 CG1 ILE A 6 12.728 10.242 11.781 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.164 9.933 9.759 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.817 9.876 12.785 1.00 0.00 C ATOM 0 H ILE A 6 10.814 8.417 11.145 1.00 0.00 H new ATOM 0 HA ILE A 6 11.429 10.669 9.523 1.00 0.00 H new ATOM 0 HB ILE A 6 13.051 8.377 10.716 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.768 11.309 11.560 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.745 10.042 12.208 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.039 9.797 10.395 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.293 9.365 8.838 1.00 0.00 H new ATOM 0 HG23 ILE A 6 14.050 10.990 9.521 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.679 10.454 13.699 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.756 8.813 13.016 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.795 10.099 12.359 1.00 0.00 H new ATOM 89 N LYS A 7 11.808 7.725 8.134 1.00 0.00 N ATOM 90 CA LYS A 7 12.002 7.042 6.863 1.00 0.00 C ATOM 91 C LYS A 7 10.930 7.440 5.857 1.00 0.00 C ATOM 92 O LYS A 7 11.218 7.664 4.678 1.00 0.00 O ATOM 93 CB LYS A 7 11.942 5.539 7.110 1.00 0.00 C ATOM 94 CG LYS A 7 13.140 5.093 7.957 1.00 0.00 C ATOM 95 CD LYS A 7 14.352 4.836 7.068 1.00 0.00 C ATOM 96 CE LYS A 7 15.500 4.324 7.936 1.00 0.00 C ATOM 97 NZ LYS A 7 15.119 3.008 8.525 1.00 0.00 N ATOM 0 H LYS A 7 11.620 7.103 8.920 1.00 0.00 H new ATOM 0 HA LYS A 7 12.970 7.324 6.449 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.012 5.284 7.619 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.941 5.007 6.159 1.00 0.00 H new ATOM 0 HG2 LYS A 7 13.378 5.860 8.695 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.887 4.188 8.509 1.00 0.00 H new ATOM 0 HD2 LYS A 7 14.107 4.105 6.297 1.00 0.00 H new ATOM 0 HD3 LYS A 7 14.646 5.752 6.556 1.00 0.00 H new ATOM 0 HE2 LYS A 7 16.406 4.220 7.338 1.00 0.00 H new ATOM 0 HE3 LYS A 7 15.721 5.040 8.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 15.977 2.493 8.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 14.516 3.162 9.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 14.598 2.450 7.819 1.00 0.00 H new ATOM 111 N ALA A 8 9.696 7.518 6.329 1.00 0.00 N ATOM 112 CA ALA A 8 8.573 7.881 5.468 1.00 0.00 C ATOM 113 C ALA A 8 8.744 9.298 4.922 1.00 0.00 C ATOM 114 O ALA A 8 8.479 9.559 3.747 1.00 0.00 O ATOM 115 CB ALA A 8 7.274 7.803 6.273 1.00 0.00 C ATOM 0 H ALA A 8 9.443 7.336 7.300 1.00 0.00 H new ATOM 0 HA ALA A 8 8.538 7.186 4.629 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.433 8.073 5.634 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.136 6.787 6.644 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.326 8.493 7.115 1.00 0.00 H new ATOM 121 N ILE A 9 9.185 10.199 5.788 1.00 0.00 N ATOM 122 CA ILE A 9 9.394 11.597 5.410 1.00 0.00 C ATOM 123 C ILE A 9 10.484 11.723 4.350 1.00 0.00 C ATOM 124 O ILE A 9 10.349 12.477 3.385 1.00 0.00 O ATOM 125 CB ILE A 9 9.787 12.387 6.661 1.00 0.00 C ATOM 126 CG1 ILE A 9 8.587 12.455 7.598 1.00 0.00 C ATOM 127 CG2 ILE A 9 10.231 13.808 6.288 1.00 0.00 C ATOM 128 CD1 ILE A 9 9.034 12.933 8.979 1.00 0.00 C ATOM 0 H ILE A 9 9.407 9.990 6.761 1.00 0.00 H new ATOM 0 HA ILE A 9 8.472 11.994 4.986 1.00 0.00 H new ATOM 0 HB ILE A 9 10.620 11.885 7.153 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.836 13.134 7.194 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.120 11.473 7.677 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.506 14.352 7.192 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.090 13.757 5.619 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.412 14.325 5.788 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.172 12.980 9.644 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.768 12.237 9.385 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.481 13.924 8.894 1.00 0.00 H new ATOM 140 N ALA A 10 11.566 10.984 4.550 1.00 0.00 N ATOM 141 CA ALA A 10 12.696 11.011 3.622 1.00 0.00 C ATOM 142 C ALA A 10 12.293 10.489 2.248 1.00 0.00 C ATOM 143 O ALA A 10 12.699 11.027 1.217 1.00 0.00 O ATOM 144 CB ALA A 10 13.830 10.144 4.176 1.00 0.00 C ATOM 0 H ALA A 10 11.689 10.357 5.345 1.00 0.00 H new ATOM 0 HA ALA A 10 13.026 12.044 3.516 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.673 10.163 3.485 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.145 10.533 5.144 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.480 9.118 4.293 1.00 0.00 H new ATOM 150 N LYS A 11 11.502 9.432 2.253 1.00 0.00 N ATOM 151 CA LYS A 11 11.041 8.811 1.016 1.00 0.00 C ATOM 152 C LYS A 11 10.237 9.816 0.184 1.00 0.00 C ATOM 153 O LYS A 11 10.446 9.964 -1.021 1.00 0.00 O ATOM 154 CB LYS A 11 10.163 7.608 1.386 1.00 0.00 C ATOM 155 CG LYS A 11 10.149 6.569 0.264 1.00 0.00 C ATOM 156 CD LYS A 11 9.475 7.140 -0.980 1.00 0.00 C ATOM 157 CE LYS A 11 9.097 5.998 -1.922 1.00 0.00 C ATOM 158 NZ LYS A 11 10.337 5.292 -2.352 1.00 0.00 N ATOM 0 H LYS A 11 11.162 8.981 3.102 1.00 0.00 H new ATOM 0 HA LYS A 11 11.894 8.486 0.420 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.534 7.152 2.303 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.146 7.945 1.587 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.169 6.267 0.027 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.620 5.675 0.594 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.585 7.704 -0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.146 7.835 -1.484 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.423 5.303 -1.420 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.565 6.387 -2.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.116 4.652 -3.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.045 5.989 -2.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.717 4.741 -1.556 1.00 0.00 H new ATOM 172 N ALA A 12 9.324 10.513 0.845 1.00 0.00 N ATOM 173 CA ALA A 12 8.486 11.505 0.172 1.00 0.00 C ATOM 174 C ALA A 12 9.332 12.641 -0.400 1.00 0.00 C ATOM 175 O ALA A 12 9.078 13.125 -1.505 1.00 0.00 O ATOM 176 CB ALA A 12 7.473 12.072 1.172 1.00 0.00 C ATOM 0 H ALA A 12 9.142 10.413 1.844 1.00 0.00 H new ATOM 0 HA ALA A 12 7.966 11.018 -0.653 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.846 12.812 0.675 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.848 11.265 1.554 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.003 12.543 2.000 1.00 0.00 H new ATOM 182 N ALA A 13 10.325 13.063 0.369 1.00 0.00 N ATOM 183 CA ALA A 13 11.204 14.154 -0.047 1.00 0.00 C ATOM 184 C ALA A 13 11.986 13.785 -1.305 1.00 0.00 C ATOM 185 O ALA A 13 12.207 14.623 -2.181 1.00 0.00 O ATOM 186 CB ALA A 13 12.178 14.485 1.086 1.00 0.00 C ATOM 0 H ALA A 13 10.545 12.669 1.284 1.00 0.00 H new ATOM 0 HA ALA A 13 10.587 15.024 -0.273 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.834 15.299 0.776 1.00 0.00 H new ATOM 0 HB2 ALA A 13 11.618 14.787 1.971 1.00 0.00 H new ATOM 0 HB3 ALA A 13 12.777 13.605 1.319 1.00 0.00 H new ATOM 192 N GLY A 14 12.404 12.532 -1.384 1.00 0.00 N ATOM 193 CA GLY A 14 13.166 12.059 -2.538 1.00 0.00 C ATOM 194 C GLY A 14 13.334 10.545 -2.495 1.00 0.00 C ATOM 195 O GLY A 14 12.394 9.802 -2.788 1.00 0.00 O ATOM 0 H GLY A 14 12.232 11.825 -0.670 1.00 0.00 H new ATOM 0 HA2 GLY A 14 12.657 12.346 -3.458 1.00 0.00 H new ATOM 0 HA3 GLY A 14 14.145 12.537 -2.553 1.00 0.00 H new HETATM 199 N NH2 A 15 14.483 10.034 -2.142 1.00 0.00 N TER 202 NH2 A 15