USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, 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+ 150:sc= -1.19 (180deg=-1.51) USER MOD Single : A 4 THR OG1 : rot 91:sc= -1.91 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.994 14.947 4.461 1.00 0.00 N ATOM 2 CA GLY A 1 5.572 13.575 4.392 1.00 0.00 C ATOM 3 C GLY A 1 4.451 12.542 4.519 1.00 0.00 C ATOM 4 O GLY A 1 4.665 11.430 4.959 1.00 0.00 O ATOM 0 H2 GLY A 1 5.692 15.597 4.875 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.101 13.439 3.449 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.301 13.436 5.190 1.00 0.00 H new ATOM 8 N ARG A 2 3.256 12.900 4.135 1.00 0.00 N ATOM 9 CA ARG A 2 2.122 11.937 4.234 1.00 0.00 C ATOM 10 C ARG A 2 1.417 11.810 2.880 1.00 0.00 C ATOM 11 O ARG A 2 1.244 12.777 2.166 1.00 0.00 O ATOM 12 CB ARG A 2 1.179 12.541 5.275 1.00 0.00 C ATOM 13 CG ARG A 2 1.861 12.536 6.644 1.00 0.00 C ATOM 14 CD ARG A 2 0.851 12.942 7.719 1.00 0.00 C ATOM 15 NE ARG A 2 1.664 13.143 8.952 1.00 0.00 N ATOM 16 CZ ARG A 2 1.503 14.219 9.671 1.00 0.00 C ATOM 17 NH1 ARG A 2 1.312 15.372 9.089 1.00 0.00 N ATOM 18 NH2 ARG A 2 1.533 14.144 10.974 1.00 0.00 N ATOM 0 H ARG A 2 3.016 13.817 3.757 1.00 0.00 H new ATOM 0 HA ARG A 2 2.452 10.937 4.515 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.913 13.560 4.993 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.252 11.969 5.317 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.259 11.545 6.860 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.705 13.226 6.644 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.323 13.854 7.441 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.097 12.169 7.865 1.00 0.00 H new ATOM 0 HE ARG A 2 2.346 12.439 9.233 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.289 15.432 8.071 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.186 16.213 9.652 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.682 13.244 11.430 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.407 14.986 11.536 1.00 0.00 H new ATOM 32 N CYS A 3 1.007 10.623 2.524 1.00 0.00 N ATOM 33 CA CYS A 3 0.314 10.435 1.217 1.00 0.00 C ATOM 34 C CYS A 3 -1.047 9.767 1.432 1.00 0.00 C ATOM 35 O CYS A 3 -1.282 9.121 2.434 1.00 0.00 O ATOM 36 CB CYS A 3 1.236 9.523 0.407 1.00 0.00 C ATOM 37 SG CYS A 3 2.834 10.339 0.169 1.00 0.00 S ATOM 0 H CYS A 3 1.122 9.776 3.081 1.00 0.00 H new ATOM 0 HA CYS A 3 0.127 11.381 0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.374 8.574 0.925 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.784 9.296 -0.559 1.00 0.00 H new ATOM 42 N THR A 4 -1.947 9.920 0.499 1.00 0.00 N ATOM 43 CA THR A 4 -3.292 9.293 0.651 1.00 0.00 C ATOM 44 C THR A 4 -3.242 7.823 0.227 1.00 0.00 C ATOM 45 O THR A 4 -2.316 7.387 -0.428 1.00 0.00 O ATOM 46 CB THR A 4 -4.208 10.091 -0.280 1.00 0.00 C ATOM 47 OG1 THR A 4 -3.918 9.751 -1.629 1.00 0.00 O ATOM 48 CG2 THR A 4 -3.977 11.587 -0.067 1.00 0.00 C ATOM 0 H THR A 4 -1.810 10.451 -0.361 1.00 0.00 H new ATOM 0 HA THR A 4 -3.643 9.312 1.683 1.00 0.00 H new ATOM 0 HB THR A 4 -5.249 9.853 -0.060 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.488 9.004 -1.908 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.630 12.154 -0.731 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.199 11.846 0.968 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.937 11.830 -0.287 1.00 0.00 H new ATOM 56 N LYS A 5 -4.233 7.056 0.594 1.00 0.00 N ATOM 57 CA LYS A 5 -4.242 5.615 0.210 1.00 0.00 C ATOM 58 C LYS A 5 -5.119 5.402 -1.026 1.00 0.00 C ATOM 59 O LYS A 5 -6.329 5.398 -0.876 1.00 0.00 O ATOM 60 CB LYS A 5 -4.831 4.887 1.419 1.00 0.00 C ATOM 61 CG LYS A 5 -3.926 5.099 2.634 1.00 0.00 C ATOM 62 CD LYS A 5 -4.402 4.211 3.786 1.00 0.00 C ATOM 63 CE LYS A 5 -5.775 4.688 4.263 1.00 0.00 C ATOM 64 NZ LYS A 5 -5.513 5.353 5.572 1.00 0.00 N ATOM 65 OXT LYS A 5 -4.564 5.246 -2.101 1.00 0.00 O ATOM 0 H LYS A 5 -5.036 7.364 1.142 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.247 5.248 -0.041 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.833 5.261 1.629 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.926 3.823 1.205 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.894 4.859 2.378 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.944 6.146 2.936 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.459 3.173 3.459 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.687 4.248 4.608 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.223 5.380 3.550 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.467 3.853 4.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.407 5.709 5.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.092 4.668 6.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.856 6.147 5.433 1.00 0.00 H new ATOM 79 N SER A 6 -11.600 7.476 -10.341 1.00 0.00 N ATOM 80 CA SER A 6 -10.931 8.211 -9.230 1.00 0.00 C ATOM 81 C SER A 6 -9.553 8.707 -9.678 1.00 0.00 C ATOM 82 O SER A 6 -9.203 8.630 -10.840 1.00 0.00 O ATOM 83 CB SER A 6 -10.792 7.186 -8.105 1.00 0.00 C ATOM 84 OG SER A 6 -11.983 7.165 -7.333 1.00 0.00 O ATOM 0 HA SER A 6 -11.497 9.088 -8.915 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.599 6.197 -8.521 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.941 7.438 -7.473 1.00 0.00 H new ATOM 0 HG SER A 6 -11.894 6.506 -6.613 1.00 0.00 H new ATOM 92 N ILE A 7 -8.770 9.216 -8.768 1.00 0.00 N ATOM 93 CA ILE A 7 -7.416 9.717 -9.142 1.00 0.00 C ATOM 94 C ILE A 7 -6.350 9.092 -8.234 1.00 0.00 C ATOM 95 O ILE A 7 -6.659 8.613 -7.161 1.00 0.00 O ATOM 96 CB ILE A 7 -7.481 11.230 -8.932 1.00 0.00 C ATOM 97 CG1 ILE A 7 -8.144 11.529 -7.586 1.00 0.00 C ATOM 98 CG2 ILE A 7 -8.301 11.866 -10.056 1.00 0.00 C ATOM 99 CD1 ILE A 7 -8.195 13.043 -7.368 1.00 0.00 C ATOM 0 H ILE A 7 -9.009 9.307 -7.780 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.149 9.460 -10.167 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.472 11.642 -8.940 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.151 11.114 -7.564 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.586 11.053 -6.780 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -8.348 12.945 -9.907 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.830 11.652 -11.016 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.310 11.455 -10.048 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.667 13.257 -6.409 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -7.182 13.445 -7.371 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.772 13.507 -8.168 1.00 0.00 H new ATOM 111 N PRO A 8 -5.123 9.117 -8.693 1.00 0.00 N ATOM 112 CA PRO A 8 -4.003 8.546 -7.909 1.00 0.00 C ATOM 113 C PRO A 8 -3.850 9.283 -6.572 1.00 0.00 C ATOM 114 O PRO A 8 -4.260 10.420 -6.445 1.00 0.00 O ATOM 115 CB PRO A 8 -2.794 8.795 -8.816 1.00 0.00 C ATOM 116 CG PRO A 8 -3.274 9.506 -10.097 1.00 0.00 C ATOM 117 CD PRO A 8 -4.791 9.713 -10.010 1.00 0.00 C ATOM 0 HA PRO A 8 -4.139 7.495 -7.654 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.054 9.406 -8.300 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.309 7.851 -9.067 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.768 10.465 -10.208 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.024 8.910 -10.975 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.060 10.768 -10.057 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.316 9.214 -10.825 1.00 0.00 H new ATOM 125 N PRO A 9 -3.264 8.610 -5.612 1.00 0.00 N ATOM 126 CA PRO A 9 -3.057 9.212 -4.274 1.00 0.00 C ATOM 127 C PRO A 9 -2.164 10.452 -4.374 1.00 0.00 C ATOM 128 O PRO A 9 -1.321 10.553 -5.242 1.00 0.00 O ATOM 129 CB PRO A 9 -2.355 8.089 -3.504 1.00 0.00 C ATOM 130 CG PRO A 9 -2.185 6.876 -4.440 1.00 0.00 C ATOM 131 CD PRO A 9 -2.779 7.222 -5.812 1.00 0.00 C ATOM 0 HA PRO A 9 -3.978 9.549 -3.798 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.383 8.428 -3.145 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.939 7.810 -2.627 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.130 6.621 -4.539 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.686 6.003 -4.021 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.032 7.163 -6.604 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.588 6.545 -6.086 1.00 0.00 H new ATOM 139 N ILE A 10 -2.344 11.396 -3.491 1.00 0.00 N ATOM 140 CA ILE A 10 -1.507 12.629 -3.536 1.00 0.00 C ATOM 141 C ILE A 10 -0.677 12.752 -2.256 1.00 0.00 C ATOM 142 O ILE A 10 -1.153 12.491 -1.168 1.00 0.00 O ATOM 143 CB ILE A 10 -2.504 13.783 -3.643 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.381 13.587 -4.881 1.00 0.00 C ATOM 145 CG2 ILE A 10 -1.745 15.105 -3.758 1.00 0.00 C ATOM 146 CD1 ILE A 10 -4.453 14.677 -4.924 1.00 0.00 C ATOM 0 H ILE A 10 -3.034 11.367 -2.741 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.805 12.620 -4.369 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.133 13.803 -2.753 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.770 13.627 -5.783 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.849 12.603 -4.856 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.456 15.927 -3.834 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.122 15.245 -2.875 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.115 15.087 -4.647 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.078 14.538 -5.806 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.071 14.615 -4.028 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.975 15.656 -4.969 1.00 0.00 H new ATOM 158 N CYS A 11 0.561 13.149 -2.374 1.00 0.00 N ATOM 159 CA CYS A 11 1.419 13.287 -1.163 1.00 0.00 C ATOM 160 C CYS A 11 1.484 14.754 -0.727 1.00 0.00 C ATOM 161 O CYS A 11 1.300 15.656 -1.519 1.00 0.00 O ATOM 162 CB CYS A 11 2.800 12.795 -1.597 1.00 0.00 C ATOM 163 SG CYS A 11 2.779 10.991 -1.742 1.00 0.00 S ATOM 0 H CYS A 11 1.015 13.384 -3.257 1.00 0.00 H new ATOM 0 HA CYS A 11 1.033 12.720 -0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.075 13.244 -2.551 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.553 13.104 -0.871 1.00 0.00 H new ATOM 168 N PHE A 12 1.745 14.998 0.528 1.00 0.00 N ATOM 169 CA PHE A 12 1.822 16.405 1.014 1.00 0.00 C ATOM 170 C PHE A 12 3.228 16.707 1.547 1.00 0.00 C ATOM 171 O PHE A 12 3.983 15.801 1.840 1.00 0.00 O ATOM 172 CB PHE A 12 0.791 16.493 2.140 1.00 0.00 C ATOM 173 CG PHE A 12 -0.572 16.128 1.604 1.00 0.00 C ATOM 174 CD1 PHE A 12 -0.927 16.479 0.296 1.00 0.00 C ATOM 175 CD2 PHE A 12 -1.481 15.437 2.415 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.192 16.140 -0.200 1.00 0.00 C ATOM 177 CE2 PHE A 12 -2.745 15.098 1.918 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.101 15.450 0.610 1.00 0.00 C ATOM 0 H PHE A 12 1.908 14.284 1.238 1.00 0.00 H new ATOM 0 HA PHE A 12 1.622 17.126 0.221 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.066 15.821 2.953 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.773 17.502 2.553 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.226 17.011 -0.330 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.207 15.166 3.424 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.466 16.411 -1.209 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.446 14.565 2.543 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.076 15.189 0.227 1.00 0.00 H new ATOM 188 N PRO A 13 3.538 17.975 1.657 1.00 0.00 N ATOM 189 CA PRO A 13 4.868 18.396 2.160 1.00 0.00 C ATOM 190 C PRO A 13 5.082 17.896 3.592 1.00 0.00 C ATOM 191 O PRO A 13 6.178 17.940 4.116 1.00 0.00 O ATOM 192 CB PRO A 13 4.777 19.924 2.117 1.00 0.00 C ATOM 193 CG PRO A 13 3.386 20.324 1.586 1.00 0.00 C ATOM 194 CD PRO A 13 2.584 19.050 1.288 1.00 0.00 C ATOM 0 HA PRO A 13 5.702 18.000 1.580 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.935 20.340 3.112 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.558 20.331 1.474 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.863 20.936 2.321 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.486 20.927 0.683 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.669 19.000 1.878 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.292 18.991 0.240 1.00 0.00 H new ATOM 202 N ASP A 14 4.046 17.422 4.227 1.00 0.00 N ATOM 203 CA ASP A 14 4.193 16.921 5.624 1.00 0.00 C ATOM 204 C ASP A 14 4.790 15.510 5.620 1.00 0.00 C ATOM 205 O ASP A 14 5.061 14.938 6.656 1.00 0.00 O ATOM 206 CB ASP A 14 2.772 16.900 6.189 1.00 0.00 C ATOM 207 CG ASP A 14 1.905 15.955 5.355 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.460 15.247 4.531 1.00 0.00 O ATOM 209 OD2 ASP A 14 0.702 15.955 5.556 1.00 0.00 O ATOM 0 H ASP A 14 3.104 17.360 3.840 1.00 0.00 H new ATOM 0 HA ASP A 14 4.859 17.546 6.219 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.788 16.574 7.229 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.349 17.905 6.176 1.00 0.00 H new TER 214 ASP A 14