USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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+ 162:sc= -0.0621 (180deg=-0.204) USER MOD Single : A 4 THR OG1 : rot 105:sc= 1.11 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0678 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.588 -1.276 4.588 1.00 0.00 N ATOM 2 CA GLY A 1 -6.738 -2.258 5.234 1.00 0.00 C ATOM 3 C GLY A 1 -5.917 -3.001 4.235 1.00 0.00 C ATOM 4 O GLY A 1 -6.007 -4.222 4.121 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.350 -0.995 5.238 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.083 -1.761 5.950 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.352 -2.960 5.798 1.00 0.00 H new ATOM 8 N ARG A 2 -5.111 -2.275 3.527 1.00 0.00 N ATOM 9 CA ARG A 2 -4.342 -2.817 2.453 1.00 0.00 C ATOM 10 C ARG A 2 -3.176 -1.900 2.150 1.00 0.00 C ATOM 11 O ARG A 2 -3.366 -0.723 1.888 1.00 0.00 O ATOM 12 CB ARG A 2 -5.261 -2.963 1.239 1.00 0.00 C ATOM 13 CG ARG A 2 -4.601 -3.351 -0.061 1.00 0.00 C ATOM 14 CD ARG A 2 -5.647 -3.472 -1.157 1.00 0.00 C ATOM 15 NE ARG A 2 -6.526 -2.286 -1.212 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.647 -1.451 -2.248 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.838 -1.559 -3.300 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.541 -0.477 -2.197 1.00 0.00 N ATOM 0 H ARG A 2 -4.967 -1.277 3.681 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.937 -3.794 2.718 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.020 -3.710 1.473 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.781 -2.017 1.089 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.857 -2.605 -0.338 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.074 -4.298 0.057 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.152 -3.602 -2.119 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.250 -4.364 -0.986 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.090 -2.087 -0.386 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.120 -2.283 -3.319 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.937 -0.918 -4.087 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.130 -0.369 -1.372 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.641 0.165 -2.983 1.00 0.00 H new ATOM 32 N CYS A 3 -1.994 -2.424 2.234 1.00 0.00 N ATOM 33 CA CYS A 3 -0.803 -1.686 1.903 1.00 0.00 C ATOM 34 C CYS A 3 -0.121 -2.391 0.766 1.00 0.00 C ATOM 35 O CYS A 3 -0.209 -3.620 0.663 1.00 0.00 O ATOM 36 CB CYS A 3 0.163 -1.598 3.098 1.00 0.00 C ATOM 37 SG CYS A 3 -0.497 -0.787 4.599 1.00 0.00 S ATOM 0 H CYS A 3 -1.821 -3.383 2.536 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.083 -0.669 1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.477 -2.608 3.362 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.056 -1.060 2.780 1.00 0.00 H new ATOM 42 N THR A 4 0.516 -1.650 -0.100 1.00 0.00 N ATOM 43 CA THR A 4 1.253 -2.248 -1.164 1.00 0.00 C ATOM 44 C THR A 4 2.491 -2.939 -0.598 1.00 0.00 C ATOM 45 O THR A 4 3.185 -2.381 0.267 1.00 0.00 O ATOM 46 CB THR A 4 1.647 -1.203 -2.240 1.00 0.00 C ATOM 47 OG1 THR A 4 2.309 -0.083 -1.624 1.00 0.00 O ATOM 48 CG2 THR A 4 0.419 -0.715 -2.996 1.00 0.00 C ATOM 0 H THR A 4 0.535 -0.630 -0.084 1.00 0.00 H new ATOM 0 HA THR A 4 0.620 -2.988 -1.653 1.00 0.00 H new ATOM 0 HB THR A 4 2.325 -1.683 -2.946 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.271 -0.133 -1.804 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.720 0.017 -3.745 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.065 -1.559 -3.487 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.279 -0.253 -2.297 1.00 0.00 H new ATOM 56 N LYS A 5 2.740 -4.161 -1.036 1.00 0.00 N ATOM 57 CA LYS A 5 3.900 -4.908 -0.582 1.00 0.00 C ATOM 58 C LYS A 5 5.137 -4.331 -1.236 1.00 0.00 C ATOM 59 O LYS A 5 6.267 -4.566 -0.804 1.00 0.00 O ATOM 60 CB LYS A 5 3.765 -6.408 -0.902 1.00 0.00 C ATOM 61 CG LYS A 5 3.579 -6.718 -2.385 1.00 0.00 C ATOM 62 CD LYS A 5 3.479 -8.209 -2.661 1.00 0.00 C ATOM 63 CE LYS A 5 4.747 -8.951 -2.265 1.00 0.00 C ATOM 64 NZ LYS A 5 4.669 -10.381 -2.616 1.00 0.00 N ATOM 0 H LYS A 5 2.153 -4.658 -1.707 1.00 0.00 H new ATOM 0 HA LYS A 5 3.979 -4.818 0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.654 -6.926 -0.543 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.916 -6.811 -0.349 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.677 -6.224 -2.746 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.416 -6.303 -2.947 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.632 -8.622 -2.114 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.282 -8.369 -3.721 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.605 -8.499 -2.763 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.911 -8.847 -1.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.549 -10.857 -2.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.865 -10.817 -2.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.538 -10.480 -3.643 1.00 0.00 H new ATOM 78 N SER A 6 4.909 -3.617 -2.300 1.00 0.00 N ATOM 79 CA SER A 6 5.917 -2.922 -2.984 1.00 0.00 C ATOM 80 C SER A 6 5.962 -1.488 -2.472 1.00 0.00 C ATOM 81 O SER A 6 4.919 -0.826 -2.333 1.00 0.00 O ATOM 82 CB SER A 6 5.631 -2.998 -4.472 1.00 0.00 C ATOM 83 OG SER A 6 4.240 -2.799 -4.712 1.00 0.00 O ATOM 0 H SER A 6 3.983 -3.510 -2.714 1.00 0.00 H new ATOM 0 HA SER A 6 6.898 -3.364 -2.809 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.211 -2.242 -5.001 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.940 -3.968 -4.861 1.00 0.00 H new ATOM 0 HG SER A 6 4.064 -2.848 -5.675 1.00 0.00 H new ATOM 89 N ILE A 7 7.139 -1.030 -2.162 1.00 0.00 N ATOM 90 CA ILE A 7 7.318 0.295 -1.620 1.00 0.00 C ATOM 91 C ILE A 7 7.499 1.307 -2.747 1.00 0.00 C ATOM 92 O ILE A 7 7.919 0.916 -3.852 1.00 0.00 O ATOM 93 CB ILE A 7 8.515 0.352 -0.643 1.00 0.00 C ATOM 94 CG1 ILE A 7 9.818 -0.049 -1.346 1.00 0.00 C ATOM 95 CG2 ILE A 7 8.246 -0.548 0.553 1.00 0.00 C ATOM 96 CD1 ILE A 7 11.034 0.013 -0.460 1.00 0.00 C ATOM 0 H ILE A 7 8.004 -1.559 -2.275 1.00 0.00 H new ATOM 0 HA ILE A 7 6.420 0.550 -1.057 1.00 0.00 H new ATOM 0 HB ILE A 7 8.632 1.378 -0.293 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.714 -1.063 -1.732 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.972 0.605 -2.204 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.092 -0.505 1.239 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.345 -0.211 1.066 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.107 -1.574 0.212 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.915 -0.285 -1.029 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.166 1.031 -0.094 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.903 -0.663 0.385 1.00 0.00 H new ATOM 108 N PRO A 8 7.161 2.603 -2.544 1.00 0.00 N ATOM 109 CA PRO A 8 6.571 3.143 -1.289 1.00 0.00 C ATOM 110 C PRO A 8 5.236 2.470 -0.918 1.00 0.00 C ATOM 111 O PRO A 8 4.359 2.288 -1.772 1.00 0.00 O ATOM 112 CB PRO A 8 6.342 4.629 -1.610 1.00 0.00 C ATOM 113 CG PRO A 8 6.390 4.712 -3.094 1.00 0.00 C ATOM 114 CD PRO A 8 7.364 3.667 -3.525 1.00 0.00 C ATOM 0 HA PRO A 8 7.224 2.967 -0.434 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.381 4.973 -1.226 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.110 5.254 -1.154 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.406 4.533 -3.528 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.708 5.702 -3.421 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.164 3.323 -4.540 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.388 4.039 -3.510 1.00 0.00 H new ATOM 122 N PRO A 9 5.079 2.082 0.358 1.00 0.00 N ATOM 123 CA PRO A 9 3.908 1.371 0.810 1.00 0.00 C ATOM 124 C PRO A 9 2.689 2.270 0.913 1.00 0.00 C ATOM 125 O PRO A 9 2.592 3.144 1.790 1.00 0.00 O ATOM 126 CB PRO A 9 4.304 0.810 2.175 1.00 0.00 C ATOM 127 CG PRO A 9 5.395 1.700 2.668 1.00 0.00 C ATOM 128 CD PRO A 9 6.028 2.342 1.456 1.00 0.00 C ATOM 0 HA PRO A 9 3.617 0.591 0.106 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.457 0.810 2.861 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.646 -0.222 2.092 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.998 2.459 3.342 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.133 1.129 3.231 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.177 3.411 1.606 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.006 1.911 1.245 1.00 0.00 H new ATOM 136 N ARG A 10 1.797 2.088 -0.005 1.00 0.00 N ATOM 137 CA ARG A 10 0.569 2.815 -0.037 1.00 0.00 C ATOM 138 C ARG A 10 -0.428 2.095 0.815 1.00 0.00 C ATOM 139 O ARG A 10 -0.816 0.974 0.495 1.00 0.00 O ATOM 140 CB ARG A 10 0.047 2.921 -1.473 1.00 0.00 C ATOM 141 CG ARG A 10 0.950 3.702 -2.418 1.00 0.00 C ATOM 142 CD ARG A 10 1.129 5.130 -1.939 1.00 0.00 C ATOM 143 NE ARG A 10 -0.162 5.822 -1.795 1.00 0.00 N ATOM 144 CZ ARG A 10 -0.426 6.786 -0.903 1.00 0.00 C ATOM 145 NH1 ARG A 10 0.538 7.249 -0.109 1.00 0.00 N ATOM 146 NH2 ARG A 10 -1.648 7.293 -0.819 1.00 0.00 N ATOM 0 H ARG A 10 1.902 1.418 -0.767 1.00 0.00 H new ATOM 0 HA ARG A 10 0.730 3.824 0.342 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.091 1.916 -1.871 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.935 3.394 -1.455 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.922 3.213 -2.486 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.522 3.701 -3.420 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.651 5.130 -0.982 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.757 5.674 -2.644 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.916 5.546 -2.424 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.482 6.870 -0.179 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.332 7.983 0.569 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.386 6.949 -1.433 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.850 8.027 -0.140 1.00 0.00 H new ATOM 160 N CYS A 11 -0.800 2.689 1.907 1.00 0.00 N ATOM 161 CA CYS A 11 -1.747 2.070 2.775 1.00 0.00 C ATOM 162 C CYS A 11 -3.101 2.687 2.591 1.00 0.00 C ATOM 163 O CYS A 11 -3.309 3.871 2.843 1.00 0.00 O ATOM 164 CB CYS A 11 -1.280 2.117 4.226 1.00 0.00 C ATOM 165 SG CYS A 11 0.224 1.117 4.531 1.00 0.00 S ATOM 0 H CYS A 11 -0.462 3.600 2.216 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.828 1.016 2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.083 3.152 4.504 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.083 1.761 4.871 1.00 0.00 H new ATOM 170 N PHE A 12 -4.004 1.880 2.148 1.00 0.00 N ATOM 171 CA PHE A 12 -5.342 2.273 1.852 1.00 0.00 C ATOM 172 C PHE A 12 -6.196 2.136 3.107 1.00 0.00 C ATOM 173 O PHE A 12 -5.904 1.286 3.967 1.00 0.00 O ATOM 174 CB PHE A 12 -5.901 1.376 0.738 1.00 0.00 C ATOM 175 CG PHE A 12 -5.147 1.448 -0.571 1.00 0.00 C ATOM 176 CD1 PHE A 12 -5.551 2.315 -1.567 1.00 0.00 C ATOM 177 CD2 PHE A 12 -4.045 0.638 -0.806 1.00 0.00 C ATOM 178 CE1 PHE A 12 -4.877 2.374 -2.770 1.00 0.00 C ATOM 179 CE2 PHE A 12 -3.365 0.694 -2.003 1.00 0.00 C ATOM 180 CZ PHE A 12 -3.781 1.563 -2.988 1.00 0.00 C ATOM 0 H PHE A 12 -3.825 0.891 1.975 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.358 3.311 1.518 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.898 0.343 1.086 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.941 1.649 0.558 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.405 2.955 -1.403 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.715 -0.047 -0.039 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.207 3.055 -3.541 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.508 0.058 -2.169 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.251 1.610 -3.928 1.00 0.00 H new ATOM 190 N PRO A 13 -7.261 2.951 3.251 1.00 0.00 N ATOM 191 CA PRO A 13 -8.154 2.898 4.416 1.00 0.00 C ATOM 192 C PRO A 13 -8.901 1.559 4.538 1.00 0.00 C ATOM 193 O PRO A 13 -9.428 1.224 5.601 1.00 0.00 O ATOM 194 CB PRO A 13 -9.144 4.044 4.166 1.00 0.00 C ATOM 195 CG PRO A 13 -8.448 4.937 3.207 1.00 0.00 C ATOM 196 CD PRO A 13 -7.663 4.027 2.319 1.00 0.00 C ATOM 0 HA PRO A 13 -7.598 2.991 5.349 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.083 3.674 3.754 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.386 4.567 5.091 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.161 5.529 2.632 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.796 5.639 3.726 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.264 3.647 1.493 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.801 4.530 1.881 1.00 0.00 H new ATOM 204 N ASP A 14 -8.906 0.784 3.459 1.00 0.00 N ATOM 205 CA ASP A 14 -9.583 -0.514 3.429 1.00 0.00 C ATOM 206 C ASP A 14 -8.731 -1.635 4.028 1.00 0.00 C ATOM 207 O ASP A 14 -9.124 -2.798 4.010 1.00 0.00 O ATOM 208 CB ASP A 14 -10.094 -0.890 2.008 1.00 0.00 C ATOM 209 CG ASP A 14 -9.029 -0.971 0.922 1.00 0.00 C ATOM 210 OD1 ASP A 14 -8.944 -0.034 0.087 1.00 0.00 O ATOM 211 OD2 ASP A 14 -8.297 -1.968 0.849 1.00 0.00 O ATOM 0 H ASP A 14 -8.445 1.033 2.584 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.461 -0.402 4.066 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.600 -1.854 2.067 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.841 -0.156 1.705 1.00 0.00 H new