USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 105 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 163:sc= -0.433 (180deg=-0.596) USER MOD Single : A 4 THR OG1 : rot 170:sc= 0.079 USER MOD Single : A 5 LYS NZ :NH3+ -170:sc=-0.000329 (180deg=-0.117) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.528 -1.957 1.189 1.00 0.00 N ATOM 2 CA GLY A 1 -7.760 -3.093 1.580 1.00 0.00 C ATOM 3 C GLY A 1 -6.681 -3.328 0.574 1.00 0.00 C ATOM 4 O GLY A 1 -6.661 -4.356 -0.112 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.432 -1.955 1.703 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.325 -2.931 2.566 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.401 -3.971 1.655 1.00 0.00 H new ATOM 8 N ARG A 2 -5.801 -2.377 0.455 1.00 0.00 N ATOM 9 CA ARG A 2 -4.736 -2.438 -0.503 1.00 0.00 C ATOM 10 C ARG A 2 -3.531 -1.710 0.056 1.00 0.00 C ATOM 11 O ARG A 2 -3.497 -0.485 0.084 1.00 0.00 O ATOM 12 CB ARG A 2 -5.189 -1.813 -1.829 1.00 0.00 C ATOM 13 CG ARG A 2 -4.209 -1.970 -2.976 1.00 0.00 C ATOM 14 CD ARG A 2 -4.786 -1.409 -4.267 1.00 0.00 C ATOM 15 NE ARG A 2 -6.031 -2.104 -4.675 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.849 -1.707 -5.670 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.584 -0.597 -6.359 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.930 -2.417 -5.966 1.00 0.00 N ATOM 0 H ARG A 2 -5.802 -1.531 1.024 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.465 -3.476 -0.696 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.140 -2.260 -2.119 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.372 -0.750 -1.669 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.278 -1.456 -2.736 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.966 -3.024 -3.110 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.991 -0.346 -4.139 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.046 -1.498 -5.062 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.288 -2.948 -4.163 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.758 -0.042 -6.134 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.207 -0.302 -7.111 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.143 -3.265 -5.440 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.548 -2.115 -6.719 1.00 0.00 H new ATOM 32 N ALA A 3 -2.605 -2.469 0.571 1.00 0.00 N ATOM 33 CA ALA A 3 -1.376 -1.947 1.139 1.00 0.00 C ATOM 34 C ALA A 3 -0.178 -2.568 0.500 1.00 0.00 C ATOM 35 O ALA A 3 -0.121 -3.798 0.328 1.00 0.00 O ATOM 36 CB ALA A 3 -1.341 -2.181 2.659 1.00 0.00 C ATOM 0 H ALA A 3 -2.676 -3.486 0.613 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.351 -0.875 0.944 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.412 -1.783 3.067 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.188 -1.676 3.124 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.399 -3.250 2.864 1.00 0.00 H new ATOM 41 N THR A 4 0.763 -1.747 0.142 1.00 0.00 N ATOM 42 CA THR A 4 1.994 -2.209 -0.395 1.00 0.00 C ATOM 43 C THR A 4 3.024 -2.271 0.729 1.00 0.00 C ATOM 44 O THR A 4 3.050 -1.401 1.609 1.00 0.00 O ATOM 45 CB THR A 4 2.473 -1.299 -1.556 1.00 0.00 C ATOM 46 OG1 THR A 4 2.487 0.081 -1.143 1.00 0.00 O ATOM 47 CG2 THR A 4 1.564 -1.449 -2.769 1.00 0.00 C ATOM 0 H THR A 4 0.691 -0.732 0.217 1.00 0.00 H new ATOM 0 HA THR A 4 1.860 -3.206 -0.814 1.00 0.00 H new ATOM 0 HB THR A 4 3.483 -1.607 -1.825 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.940 0.622 -1.823 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.918 -0.802 -3.571 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.576 -2.485 -3.107 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.546 -1.167 -2.498 1.00 0.00 H new ATOM 55 N LYS A 5 3.822 -3.310 0.743 1.00 0.00 N ATOM 56 CA LYS A 5 4.817 -3.501 1.786 1.00 0.00 C ATOM 57 C LYS A 5 6.205 -3.134 1.293 1.00 0.00 C ATOM 58 O LYS A 5 7.218 -3.439 1.934 1.00 0.00 O ATOM 59 CB LYS A 5 4.772 -4.940 2.319 1.00 0.00 C ATOM 60 CG LYS A 5 3.470 -5.280 3.045 1.00 0.00 C ATOM 61 CD LYS A 5 3.466 -6.704 3.605 1.00 0.00 C ATOM 62 CE LYS A 5 3.487 -7.768 2.510 1.00 0.00 C ATOM 63 NZ LYS A 5 2.275 -7.728 1.665 1.00 0.00 N ATOM 0 H LYS A 5 3.806 -4.047 0.039 1.00 0.00 H new ATOM 0 HA LYS A 5 4.578 -2.831 2.612 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.906 -5.632 1.487 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.609 -5.093 3.000 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.317 -4.572 3.860 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.633 -5.161 2.357 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.333 -6.838 4.253 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.580 -6.844 4.225 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.368 -7.625 1.884 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.577 -8.754 2.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.253 -8.566 1.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.430 -7.721 2.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.289 -6.869 1.079 1.00 0.00 H new ATOM 77 N SER A 6 6.242 -2.472 0.181 1.00 0.00 N ATOM 78 CA SER A 6 7.459 -2.003 -0.408 1.00 0.00 C ATOM 79 C SER A 6 7.369 -0.492 -0.490 1.00 0.00 C ATOM 80 O SER A 6 6.267 0.045 -0.530 1.00 0.00 O ATOM 81 CB SER A 6 7.619 -2.620 -1.795 1.00 0.00 C ATOM 82 OG SER A 6 7.573 -4.049 -1.713 1.00 0.00 O ATOM 0 H SER A 6 5.408 -2.236 -0.357 1.00 0.00 H new ATOM 0 HA SER A 6 8.327 -2.289 0.186 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.828 -2.261 -2.453 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.566 -2.305 -2.233 1.00 0.00 H new ATOM 0 HG SER A 6 7.675 -4.432 -2.609 1.00 0.00 H new ATOM 88 N ILE A 7 8.498 0.187 -0.491 1.00 0.00 N ATOM 89 CA ILE A 7 8.511 1.639 -0.525 1.00 0.00 C ATOM 90 C ILE A 7 8.243 2.116 -1.955 1.00 0.00 C ATOM 91 O ILE A 7 8.826 1.572 -2.899 1.00 0.00 O ATOM 92 CB ILE A 7 9.881 2.197 -0.026 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.175 1.678 1.387 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.903 3.731 -0.047 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.530 2.085 1.917 1.00 0.00 C ATOM 0 H ILE A 7 9.423 -0.243 -0.469 1.00 0.00 H new ATOM 0 HA ILE A 7 7.731 2.011 0.139 1.00 0.00 H new ATOM 0 HB ILE A 7 10.657 1.846 -0.706 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.405 2.044 2.066 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.108 0.590 1.386 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.871 4.086 0.306 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.737 4.083 -1.065 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.117 4.115 0.603 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.665 1.681 2.920 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.309 1.696 1.261 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.595 3.172 1.952 1.00 0.00 H new ATOM 107 N PRO A 8 7.355 3.109 -2.154 1.00 0.00 N ATOM 108 CA PRO A 8 6.596 3.772 -1.082 1.00 0.00 C ATOM 109 C PRO A 8 5.353 2.967 -0.686 1.00 0.00 C ATOM 110 O PRO A 8 4.600 2.519 -1.559 1.00 0.00 O ATOM 111 CB PRO A 8 6.166 5.111 -1.728 1.00 0.00 C ATOM 112 CG PRO A 8 6.798 5.121 -3.088 1.00 0.00 C ATOM 113 CD PRO A 8 7.027 3.688 -3.446 1.00 0.00 C ATOM 0 HA PRO A 8 7.184 3.885 -0.171 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.081 5.182 -1.799 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.502 5.960 -1.133 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.149 5.606 -3.817 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.736 5.676 -3.078 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.142 3.230 -3.887 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.838 3.570 -4.165 1.00 0.00 H new ATOM 121 N PRO A 9 5.117 2.759 0.617 1.00 0.00 N ATOM 122 CA PRO A 9 3.976 2.003 1.062 1.00 0.00 C ATOM 123 C PRO A 9 2.718 2.858 1.028 1.00 0.00 C ATOM 124 O PRO A 9 2.579 3.834 1.785 1.00 0.00 O ATOM 125 CB PRO A 9 4.323 1.581 2.493 1.00 0.00 C ATOM 126 CG PRO A 9 5.472 2.442 2.926 1.00 0.00 C ATOM 127 CD PRO A 9 5.919 3.266 1.742 1.00 0.00 C ATOM 0 HA PRO A 9 3.772 1.143 0.424 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.467 1.715 3.155 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.593 0.526 2.531 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.171 3.091 3.749 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.293 1.825 3.291 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.742 4.329 1.908 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.986 3.146 1.555 1.00 0.00 H new ATOM 135 N ILE A 10 1.842 2.536 0.138 1.00 0.00 N ATOM 136 CA ILE A 10 0.622 3.264 -0.016 1.00 0.00 C ATOM 137 C ILE A 10 -0.523 2.359 0.396 1.00 0.00 C ATOM 138 O ILE A 10 -0.502 1.147 0.112 1.00 0.00 O ATOM 139 CB ILE A 10 0.449 3.810 -1.478 1.00 0.00 C ATOM 140 CG1 ILE A 10 -0.810 4.682 -1.618 1.00 0.00 C ATOM 141 CG2 ILE A 10 0.449 2.687 -2.515 1.00 0.00 C ATOM 142 CD1 ILE A 10 -0.793 5.944 -0.775 1.00 0.00 C ATOM 0 H ILE A 10 1.950 1.755 -0.509 1.00 0.00 H new ATOM 0 HA ILE A 10 0.635 4.145 0.625 1.00 0.00 H new ATOM 0 HB ILE A 10 1.316 4.441 -1.676 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.930 4.960 -2.665 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.682 4.088 -1.344 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.327 3.112 -3.511 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.394 2.145 -2.465 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.373 2.002 -2.309 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.717 6.500 -0.933 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.706 5.677 0.278 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.057 6.563 -1.064 1.00 0.00 H new ATOM 154 N ALA A 11 -1.468 2.904 1.130 1.00 0.00 N ATOM 155 CA ALA A 11 -2.562 2.119 1.618 1.00 0.00 C ATOM 156 C ALA A 11 -3.870 2.739 1.239 1.00 0.00 C ATOM 157 O ALA A 11 -4.003 3.969 1.191 1.00 0.00 O ATOM 158 CB ALA A 11 -2.482 1.882 3.138 1.00 0.00 C ATOM 0 H ALA A 11 -1.494 3.888 1.398 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.491 1.141 1.143 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.334 1.282 3.458 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.558 1.356 3.376 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.498 2.840 3.657 1.00 0.00 H new ATOM 163 N PHE A 12 -4.810 1.901 0.941 1.00 0.00 N ATOM 164 CA PHE A 12 -6.128 2.301 0.526 1.00 0.00 C ATOM 165 C PHE A 12 -7.164 1.597 1.377 1.00 0.00 C ATOM 166 O PHE A 12 -7.065 0.381 1.572 1.00 0.00 O ATOM 167 CB PHE A 12 -6.364 1.984 -0.956 1.00 0.00 C ATOM 168 CG PHE A 12 -5.442 2.717 -1.892 1.00 0.00 C ATOM 169 CD1 PHE A 12 -4.266 2.133 -2.325 1.00 0.00 C ATOM 170 CD2 PHE A 12 -5.755 3.992 -2.332 1.00 0.00 C ATOM 171 CE1 PHE A 12 -3.421 2.805 -3.176 1.00 0.00 C ATOM 172 CE2 PHE A 12 -4.913 4.669 -3.185 1.00 0.00 C ATOM 173 CZ PHE A 12 -3.743 4.075 -3.609 1.00 0.00 C ATOM 0 H PHE A 12 -4.685 0.889 0.979 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.217 3.379 0.657 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.245 0.912 -1.111 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.395 2.231 -1.210 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.009 1.139 -1.991 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.670 4.461 -2.002 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.504 2.339 -3.506 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.168 5.663 -3.521 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.080 4.603 -4.279 1.00 0.00 H new ATOM 183 N PRO A 13 -8.153 2.358 1.918 1.00 0.00 N ATOM 184 CA PRO A 13 -9.256 1.839 2.781 1.00 0.00 C ATOM 185 C PRO A 13 -9.937 0.566 2.244 1.00 0.00 C ATOM 186 O PRO A 13 -10.522 -0.202 3.004 1.00 0.00 O ATOM 187 CB PRO A 13 -10.258 2.989 2.768 1.00 0.00 C ATOM 188 CG PRO A 13 -9.428 4.208 2.621 1.00 0.00 C ATOM 189 CD PRO A 13 -8.263 3.825 1.752 1.00 0.00 C ATOM 0 HA PRO A 13 -8.878 1.551 3.762 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.965 2.889 1.944 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.842 3.016 3.688 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.002 5.016 2.168 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.087 4.565 3.593 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.437 4.096 0.711 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.350 4.331 2.065 1.00 0.00 H new ATOM 197 N ASP A 14 -9.858 0.364 0.935 1.00 0.00 N ATOM 198 CA ASP A 14 -10.422 -0.814 0.261 1.00 0.00 C ATOM 199 C ASP A 14 -9.747 -2.088 0.738 1.00 0.00 C ATOM 200 O ASP A 14 -10.337 -3.170 0.708 1.00 0.00 O ATOM 201 CB ASP A 14 -10.217 -0.723 -1.257 1.00 0.00 C ATOM 202 CG ASP A 14 -10.892 0.456 -1.894 1.00 0.00 C ATOM 203 OD1 ASP A 14 -12.021 0.311 -2.404 1.00 0.00 O ATOM 204 OD2 ASP A 14 -10.292 1.557 -1.930 1.00 0.00 O ATOM 0 H ASP A 14 -9.398 1.015 0.299 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.485 -0.838 0.500 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.148 -0.674 -1.467 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.591 -1.636 -1.719 1.00 0.00 H new