USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 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 13 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -140:sc= -1.06 USER MOD Single : A 8 GLN : amide:sc= -0.0367 X(o=-0.037,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.095 1.302 0.572 1.00 4.22 N ATOM 2 CA GLY A 1 9.920 0.224 0.059 1.00 51.33 C ATOM 3 C GLY A 1 9.099 -0.876 -0.584 1.00 43.32 C ATOM 4 O GLY A 1 9.026 -0.970 -1.810 1.00 21.05 O ATOM 0 H2 GLY A 1 9.702 2.029 1.002 1.00 4.22 H new ATOM 0 HA2 GLY A 1 10.622 0.624 -0.672 1.00 51.33 H new ATOM 0 HA3 GLY A 1 10.511 -0.196 0.873 1.00 51.33 H new ATOM 8 N ARG A 2 8.481 -1.714 0.243 1.00 21.23 N ATOM 9 CA ARG A 2 7.665 -2.814 -0.252 1.00 41.34 C ATOM 10 C ARG A 2 6.208 -2.387 -0.401 1.00 12.01 C ATOM 11 O ARG A 2 5.732 -1.472 0.271 1.00 31.54 O ATOM 12 CB ARG A 2 7.762 -4.014 0.691 1.00 75.15 C ATOM 13 CG ARG A 2 9.149 -4.632 0.752 1.00 11.23 C ATOM 14 CD ARG A 2 9.261 -5.641 1.883 1.00 61.24 C ATOM 15 NE ARG A 2 10.496 -6.416 1.804 1.00 61.42 N ATOM 16 CZ ARG A 2 10.998 -7.104 2.824 1.00 32.51 C ATOM 17 NH1 ARG A 2 10.373 -7.113 3.994 1.00 64.31 N ATOM 18 NH2 ARG A 2 12.128 -7.784 2.676 1.00 53.40 N ATOM 0 H ARG A 2 8.531 -1.651 1.260 1.00 21.23 H new ATOM 0 HA ARG A 2 8.044 -3.100 -1.233 1.00 41.34 H new ATOM 0 HB2 ARG A 2 7.468 -3.702 1.693 1.00 75.15 H new ATOM 0 HB3 ARG A 2 7.049 -4.774 0.372 1.00 75.15 H new ATOM 0 HG2 ARG A 2 9.372 -5.121 -0.196 1.00 11.23 H new ATOM 0 HG3 ARG A 2 9.892 -3.847 0.889 1.00 11.23 H new ATOM 0 HD2 ARG A 2 9.221 -5.120 2.839 1.00 61.24 H new ATOM 0 HD3 ARG A 2 8.406 -6.317 1.852 1.00 61.24 H new ATOM 0 HE ARG A 2 11.001 -6.430 0.918 1.00 61.42 H new ATOM 0 HH11 ARG A 2 9.505 -6.591 4.112 1.00 64.31 H new ATOM 0 HH12 ARG A 2 10.761 -7.642 4.775 1.00 64.31 H new ATOM 0 HH21 ARG A 2 12.612 -7.779 1.778 1.00 53.40 H new ATOM 0 HH22 ARG A 2 12.512 -8.312 3.460 1.00 53.40 H new ATOM 32 N PRO A 3 5.481 -3.063 -1.302 1.00 51.43 N ATOM 33 CA PRO A 3 4.067 -2.771 -1.560 1.00 63.03 C ATOM 34 C PRO A 3 3.171 -3.170 -0.393 1.00 60.11 C ATOM 35 O PRO A 3 3.493 -4.082 0.367 1.00 72.13 O ATOM 36 CB PRO A 3 3.749 -3.620 -2.794 1.00 61.03 C ATOM 37 CG PRO A 3 4.732 -4.739 -2.747 1.00 11.01 C ATOM 38 CD PRO A 3 5.982 -4.167 -2.139 1.00 31.22 C ATOM 0 HA PRO A 3 3.890 -1.705 -1.702 1.00 63.03 H new ATOM 0 HB2 PRO A 3 2.725 -3.991 -2.766 1.00 61.03 H new ATOM 0 HB3 PRO A 3 3.853 -3.040 -3.711 1.00 61.03 H new ATOM 0 HG2 PRO A 3 4.352 -5.568 -2.150 1.00 11.01 H new ATOM 0 HG3 PRO A 3 4.927 -5.129 -3.746 1.00 11.01 H new ATOM 0 HD2 PRO A 3 6.517 -4.910 -1.547 1.00 31.22 H new ATOM 0 HD3 PRO A 3 6.673 -3.810 -2.903 1.00 31.22 H new ATOM 46 N CYS A 4 2.043 -2.479 -0.257 1.00 53.14 N ATOM 47 CA CYS A 4 1.099 -2.761 0.817 1.00 41.33 C ATOM 48 C CYS A 4 -0.263 -3.157 0.255 1.00 3.43 C ATOM 49 O CYS A 4 -0.634 -2.752 -0.847 1.00 5.13 O ATOM 50 CB CYS A 4 0.951 -1.540 1.728 1.00 40.23 C ATOM 51 SG CYS A 4 0.711 0.029 0.834 1.00 42.24 S ATOM 0 H CYS A 4 1.761 -1.720 -0.878 1.00 53.14 H new ATOM 0 HA CYS A 4 1.489 -3.596 1.399 1.00 41.33 H new ATOM 0 HB2 CYS A 4 0.104 -1.699 2.396 1.00 40.23 H new ATOM 0 HB3 CYS A 4 1.839 -1.457 2.354 1.00 40.23 H new ATOM 56 N TYR A 5 -1.004 -3.952 1.020 1.00 2.54 N ATOM 57 CA TYR A 5 -2.325 -4.404 0.597 1.00 23.30 C ATOM 58 C TYR A 5 -3.407 -3.875 1.533 1.00 14.31 C ATOM 59 O TYR A 5 -3.510 -4.298 2.685 1.00 50.23 O ATOM 60 CB TYR A 5 -2.373 -5.933 0.555 1.00 11.42 C ATOM 61 CG TYR A 5 -1.178 -6.557 -0.129 1.00 72.42 C ATOM 62 CD1 TYR A 5 -0.895 -6.288 -1.462 1.00 21.41 C ATOM 63 CD2 TYR A 5 -0.330 -7.417 0.561 1.00 0.45 C ATOM 64 CE1 TYR A 5 0.196 -6.858 -2.090 1.00 11.13 C ATOM 65 CE2 TYR A 5 0.764 -7.990 -0.059 1.00 53.40 C ATOM 66 CZ TYR A 5 1.022 -7.707 -1.384 1.00 61.05 C ATOM 67 OH TYR A 5 2.111 -8.276 -2.006 1.00 55.15 O ATOM 0 H TYR A 5 -0.713 -4.296 1.935 1.00 2.54 H new ATOM 0 HA TYR A 5 -2.513 -4.013 -0.403 1.00 23.30 H new ATOM 0 HB2 TYR A 5 -2.438 -6.314 1.574 1.00 11.42 H new ATOM 0 HB3 TYR A 5 -3.281 -6.246 0.039 1.00 11.42 H new ATOM 0 HD1 TYR A 5 -1.539 -5.622 -2.017 1.00 21.41 H new ATOM 0 HD2 TYR A 5 -0.530 -7.641 1.599 1.00 0.45 H new ATOM 0 HE1 TYR A 5 0.401 -6.640 -3.128 1.00 11.13 H new ATOM 0 HE2 TYR A 5 1.413 -8.655 0.491 1.00 53.40 H new ATOM 0 HH TYR A 5 2.590 -8.847 -1.370 1.00 55.15 H new ATOM 77 N THR A 6 -4.214 -2.947 1.028 1.00 72.00 N ATOM 78 CA THR A 6 -5.290 -2.360 1.817 1.00 20.22 C ATOM 79 C THR A 6 -6.310 -1.663 0.924 1.00 54.02 C ATOM 80 O THR A 6 -5.960 -1.099 -0.113 1.00 21.14 O ATOM 81 CB THR A 6 -4.745 -1.346 2.841 1.00 32.42 C ATOM 82 OG1 THR A 6 -3.545 -0.744 2.344 1.00 35.21 O ATOM 83 CG2 THR A 6 -4.465 -2.022 4.175 1.00 23.44 C ATOM 0 H THR A 6 -4.143 -2.586 0.077 1.00 72.00 H new ATOM 0 HA THR A 6 -5.776 -3.179 2.348 1.00 20.22 H new ATOM 0 HB THR A 6 -5.501 -0.575 2.994 1.00 32.42 H new ATOM 0 HG1 THR A 6 -2.900 -0.647 3.076 1.00 35.21 H new ATOM 0 HG21 THR A 6 -4.081 -1.287 4.882 1.00 23.44 H new ATOM 0 HG22 THR A 6 -5.387 -2.453 4.565 1.00 23.44 H new ATOM 0 HG23 THR A 6 -3.726 -2.811 4.035 1.00 23.44 H new ATOM 91 N LEU A 7 -7.573 -1.705 1.332 1.00 55.15 N ATOM 92 CA LEU A 7 -8.646 -1.078 0.568 1.00 32.41 C ATOM 93 C LEU A 7 -8.770 0.402 0.919 1.00 60.13 C ATOM 94 O LEU A 7 -9.595 1.116 0.350 1.00 71.11 O ATOM 95 CB LEU A 7 -9.973 -1.791 0.835 1.00 13.23 C ATOM 96 CG LEU A 7 -10.185 -3.114 0.098 1.00 25.23 C ATOM 97 CD1 LEU A 7 -11.396 -3.845 0.652 1.00 54.54 C ATOM 98 CD2 LEU A 7 -10.341 -2.873 -1.397 1.00 72.44 C ATOM 0 H LEU A 7 -7.880 -2.167 2.188 1.00 55.15 H new ATOM 0 HA LEU A 7 -8.403 -1.162 -0.491 1.00 32.41 H new ATOM 0 HB2 LEU A 7 -10.053 -1.978 1.906 1.00 13.23 H new ATOM 0 HB3 LEU A 7 -10.786 -1.115 0.568 1.00 13.23 H new ATOM 0 HG LEU A 7 -9.306 -3.740 0.254 1.00 25.23 H new ATOM 0 HD11 LEU A 7 -11.531 -4.784 0.115 1.00 54.54 H new ATOM 0 HD12 LEU A 7 -11.243 -4.051 1.711 1.00 54.54 H new ATOM 0 HD13 LEU A 7 -12.284 -3.225 0.527 1.00 54.54 H new ATOM 0 HD21 LEU A 7 -10.491 -3.825 -1.905 1.00 72.44 H new ATOM 0 HD22 LEU A 7 -11.202 -2.228 -1.574 1.00 72.44 H new ATOM 0 HD23 LEU A 7 -9.442 -2.393 -1.784 1.00 72.44 H new ATOM 110 N GLN A 8 -7.944 0.853 1.857 1.00 32.43 N ATOM 111 CA GLN A 8 -7.962 2.248 2.283 1.00 5.12 C ATOM 112 C GLN A 8 -6.949 3.071 1.492 1.00 50.54 C ATOM 113 O GLN A 8 -6.572 4.168 1.901 1.00 41.12 O ATOM 114 CB GLN A 8 -7.663 2.351 3.779 1.00 42.41 C ATOM 115 CG GLN A 8 -8.902 2.267 4.655 1.00 52.41 C ATOM 116 CD GLN A 8 -8.622 2.625 6.100 1.00 70.22 C ATOM 117 OE1 GLN A 8 -9.310 3.457 6.691 1.00 14.12 O ATOM 118 NE2 GLN A 8 -7.605 1.997 6.679 1.00 71.02 N ATOM 0 H GLN A 8 -7.255 0.274 2.336 1.00 32.43 H new ATOM 0 HA GLN A 8 -8.958 2.648 2.091 1.00 5.12 H new ATOM 0 HB2 GLN A 8 -6.976 1.553 4.059 1.00 42.41 H new ATOM 0 HB3 GLN A 8 -7.153 3.294 3.975 1.00 42.41 H new ATOM 0 HG2 GLN A 8 -9.667 2.936 4.261 1.00 52.41 H new ATOM 0 HG3 GLN A 8 -9.308 1.256 4.607 1.00 52.41 H new ATOM 0 HE21 GLN A 8 -7.061 1.314 6.152 1.00 71.02 H new ATOM 0 HE22 GLN A 8 -7.368 2.198 7.651 1.00 71.02 H new ATOM 127 N SER A 9 -6.514 2.532 0.357 1.00 24.23 N ATOM 128 CA SER A 9 -5.542 3.215 -0.489 1.00 71.45 C ATOM 129 C SER A 9 -4.255 3.495 0.280 1.00 63.11 C ATOM 130 O SER A 9 -4.111 4.543 0.911 1.00 63.33 O ATOM 131 CB SER A 9 -6.127 4.523 -1.021 1.00 22.25 C ATOM 132 OG SER A 9 -5.354 5.029 -2.096 1.00 73.42 O ATOM 0 H SER A 9 -6.819 1.625 0.003 1.00 24.23 H new ATOM 0 HA SER A 9 -5.307 2.563 -1.330 1.00 71.45 H new ATOM 0 HB2 SER A 9 -7.152 4.358 -1.353 1.00 22.25 H new ATOM 0 HB3 SER A 9 -6.166 5.260 -0.219 1.00 22.25 H new ATOM 0 HG SER A 9 -5.750 5.865 -2.419 1.00 73.42 H new ATOM 138 N CYS A 10 -3.321 2.551 0.223 1.00 44.20 N ATOM 139 CA CYS A 10 -2.045 2.695 0.913 1.00 72.55 C ATOM 140 C CYS A 10 -0.903 2.870 -0.084 1.00 51.13 C ATOM 141 O CYS A 10 -0.887 2.240 -1.142 1.00 63.32 O ATOM 142 CB CYS A 10 -1.781 1.475 1.799 1.00 4.12 C ATOM 143 SG CYS A 10 -0.056 1.329 2.367 1.00 60.53 S ATOM 0 H CYS A 10 -3.424 1.678 -0.294 1.00 44.20 H new ATOM 0 HA CYS A 10 -2.097 3.586 1.538 1.00 72.55 H new ATOM 0 HB2 CYS A 10 -2.436 1.522 2.669 1.00 4.12 H new ATOM 0 HB3 CYS A 10 -2.048 0.574 1.247 1.00 4.12 H new ATOM 148 N PHE A 11 0.050 3.729 0.261 1.00 44.21 N ATOM 149 CA PHE A 11 1.195 3.988 -0.604 1.00 51.11 C ATOM 150 C PHE A 11 2.360 3.067 -0.254 1.00 23.55 C ATOM 151 O PHE A 11 2.473 2.564 0.864 1.00 54.31 O ATOM 152 CB PHE A 11 1.632 5.450 -0.483 1.00 3.52 C ATOM 153 CG PHE A 11 0.705 6.411 -1.172 1.00 42.21 C ATOM 154 CD1 PHE A 11 0.515 6.349 -2.543 1.00 64.52 C ATOM 155 CD2 PHE A 11 0.025 7.376 -0.448 1.00 11.24 C ATOM 156 CE1 PHE A 11 -0.337 7.232 -3.179 1.00 11.20 C ATOM 157 CE2 PHE A 11 -0.829 8.261 -1.079 1.00 21.13 C ATOM 158 CZ PHE A 11 -1.009 8.190 -2.446 1.00 11.20 C ATOM 0 H PHE A 11 0.052 4.258 1.133 1.00 44.21 H new ATOM 0 HA PHE A 11 0.894 3.790 -1.633 1.00 51.11 H new ATOM 0 HB2 PHE A 11 1.699 5.715 0.572 1.00 3.52 H new ATOM 0 HB3 PHE A 11 2.632 5.558 -0.903 1.00 3.52 H new ATOM 0 HD1 PHE A 11 1.039 5.602 -3.121 1.00 64.52 H new ATOM 0 HD2 PHE A 11 0.163 7.438 0.621 1.00 11.24 H new ATOM 0 HE1 PHE A 11 -0.477 7.173 -4.248 1.00 11.20 H new ATOM 0 HE2 PHE A 11 -1.355 9.008 -0.503 1.00 21.13 H new ATOM 0 HZ PHE A 11 -1.674 8.882 -2.941 1.00 11.20 H new ATOM 168 N PRO A 12 3.250 2.841 -1.233 1.00 33.30 N ATOM 169 CA PRO A 12 4.422 1.980 -1.053 1.00 23.13 C ATOM 170 C PRO A 12 5.458 2.599 -0.121 1.00 61.43 C ATOM 171 O PRO A 12 5.675 3.810 -0.135 1.00 71.20 O ATOM 172 CB PRO A 12 4.987 1.850 -2.469 1.00 4.12 C ATOM 173 CG PRO A 12 4.523 3.076 -3.176 1.00 31.44 C ATOM 174 CD PRO A 12 3.179 3.409 -2.589 1.00 20.12 C ATOM 0 HA PRO A 12 4.161 1.026 -0.594 1.00 23.13 H new ATOM 0 HB2 PRO A 12 6.075 1.788 -2.457 1.00 4.12 H new ATOM 0 HB3 PRO A 12 4.622 0.948 -2.960 1.00 4.12 H new ATOM 0 HG2 PRO A 12 5.225 3.898 -3.034 1.00 31.44 H new ATOM 0 HG3 PRO A 12 4.448 2.903 -4.249 1.00 31.44 H new ATOM 0 HD2 PRO A 12 3.006 4.485 -2.566 1.00 20.12 H new ATOM 0 HD3 PRO A 12 2.367 2.968 -3.168 1.00 20.12 H new ATOM 182 N ASP A 13 6.095 1.760 0.688 1.00 72.32 N ATOM 183 CA ASP A 13 7.110 2.224 1.628 1.00 45.24 C ATOM 184 C ASP A 13 8.305 1.276 1.649 1.00 2.10 C ATOM 185 O ASP A 13 8.354 0.343 2.452 1.00 44.43 O ATOM 186 CB ASP A 13 6.518 2.351 3.032 1.00 54.34 C ATOM 187 CG ASP A 13 7.450 3.062 3.992 1.00 11.30 C ATOM 188 OD1 ASP A 13 8.348 3.789 3.518 1.00 25.32 O ATOM 189 OD2 ASP A 13 7.281 2.893 5.218 1.00 12.43 O ATOM 0 H ASP A 13 5.927 0.754 0.712 1.00 72.32 H new ATOM 0 HA ASP A 13 7.453 3.205 1.298 1.00 45.24 H new ATOM 0 HB2 ASP A 13 5.574 2.894 2.977 1.00 54.34 H new ATOM 0 HB3 ASP A 13 6.292 1.357 3.419 1.00 54.34 H new TER 194 ASP A 13