USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 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 15 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 15 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -167:sc= -0.0259 (180deg=-0.075) USER MOD Single : A 2 HIS : no HD1:sc= -0.128 X(o=-0.13,f=-0.19) USER MOD Single : A 6 THR OG1 : rot -87:sc= 1.33 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0203 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.172 2.965 2.307 1.00 3.34 N ATOM 2 CA GLY A 1 -6.366 4.004 1.695 1.00 74.51 C ATOM 3 C GLY A 1 -6.187 3.797 0.204 1.00 14.44 C ATOM 4 O GLY A 1 -7.083 4.098 -0.585 1.00 40.21 O ATOM 0 H3 GLY A 1 -7.449 3.260 3.265 1.00 3.34 H new ATOM 0 HA2 GLY A 1 -6.834 4.973 1.871 1.00 74.51 H new ATOM 0 HA3 GLY A 1 -5.388 4.031 2.175 1.00 74.51 H new ATOM 8 N HIS A 2 -5.025 3.281 -0.185 1.00 51.54 N ATOM 9 CA HIS A 2 -4.730 3.034 -1.591 1.00 5.00 C ATOM 10 C HIS A 2 -3.449 2.219 -1.743 1.00 3.11 C ATOM 11 O HIS A 2 -2.930 1.671 -0.770 1.00 23.44 O ATOM 12 CB HIS A 2 -4.599 4.357 -2.347 1.00 74.12 C ATOM 13 CG HIS A 2 -5.268 4.351 -3.686 1.00 4.33 C ATOM 14 ND1 HIS A 2 -4.598 4.611 -4.864 1.00 13.25 N ATOM 15 CD2 HIS A 2 -6.555 4.113 -4.032 1.00 3.35 C ATOM 16 CE1 HIS A 2 -5.444 4.534 -5.875 1.00 74.30 C ATOM 17 NE2 HIS A 2 -6.638 4.232 -5.398 1.00 55.03 N ATOM 0 H HIS A 2 -4.272 3.026 0.455 1.00 51.54 H new ATOM 0 HA HIS A 2 -5.556 2.462 -2.014 1.00 5.00 H new ATOM 0 HB2 HIS A 2 -5.026 5.156 -1.741 1.00 74.12 H new ATOM 0 HB3 HIS A 2 -3.542 4.587 -2.479 1.00 74.12 H new ATOM 0 HD2 HIS A 2 -7.365 3.874 -3.359 1.00 3.35 H new ATOM 0 HE1 HIS A 2 -5.201 4.691 -6.915 1.00 74.30 H new ATOM 0 HE2 HIS A 2 -7.484 4.107 -5.954 1.00 55.03 H new ATOM 25 N CYS A 3 -2.944 2.143 -2.970 1.00 33.44 N ATOM 26 CA CYS A 3 -1.725 1.393 -3.250 1.00 71.10 C ATOM 27 C CYS A 3 -0.532 2.333 -3.400 1.00 0.44 C ATOM 28 O CYS A 3 -0.416 3.053 -4.392 1.00 13.44 O ATOM 29 CB CYS A 3 -1.895 0.560 -4.523 1.00 71.33 C ATOM 30 SG CYS A 3 -3.344 -0.543 -4.501 1.00 42.44 S ATOM 0 H CYS A 3 -3.360 2.592 -3.786 1.00 33.44 H new ATOM 0 HA CYS A 3 -1.537 0.725 -2.409 1.00 71.10 H new ATOM 0 HB2 CYS A 3 -1.977 1.233 -5.377 1.00 71.33 H new ATOM 0 HB3 CYS A 3 -0.997 -0.040 -4.675 1.00 71.33 H new ATOM 35 N ILE A 4 0.352 2.320 -2.407 1.00 3.41 N ATOM 36 CA ILE A 4 1.536 3.168 -2.429 1.00 40.11 C ATOM 37 C ILE A 4 2.778 2.390 -2.005 1.00 73.35 C ATOM 38 O ILE A 4 2.696 1.346 -1.358 1.00 72.34 O ATOM 39 CB ILE A 4 1.370 4.390 -1.507 1.00 51.05 C ATOM 40 CG1 ILE A 4 0.520 4.025 -0.288 1.00 53.43 C ATOM 41 CG2 ILE A 4 0.742 5.548 -2.270 1.00 14.05 C ATOM 42 CD1 ILE A 4 1.097 2.893 0.532 1.00 14.53 C ATOM 0 H ILE A 4 0.270 1.731 -1.578 1.00 3.41 H new ATOM 0 HA ILE A 4 1.659 3.512 -3.456 1.00 40.11 H new ATOM 0 HB ILE A 4 2.355 4.701 -1.160 1.00 51.05 H new ATOM 0 HG12 ILE A 4 0.412 4.905 0.347 1.00 53.43 H new ATOM 0 HG13 ILE A 4 -0.480 3.748 -0.622 1.00 53.43 H new ATOM 0 HG21 ILE A 4 0.631 6.404 -1.605 1.00 14.05 H new ATOM 0 HG22 ILE A 4 1.382 5.821 -3.109 1.00 14.05 H new ATOM 0 HG23 ILE A 4 -0.238 5.249 -2.643 1.00 14.05 H new ATOM 0 HD11 ILE A 4 0.443 2.688 1.380 1.00 14.53 H new ATOM 0 HD12 ILE A 4 1.179 2.000 -0.088 1.00 14.53 H new ATOM 0 HD13 ILE A 4 2.085 3.174 0.896 1.00 14.53 H new ATOM 54 N PRO A 5 3.958 2.911 -2.375 1.00 21.52 N ATOM 55 CA PRO A 5 5.239 2.284 -2.041 1.00 4.02 C ATOM 56 C PRO A 5 5.558 2.370 -0.552 1.00 21.43 C ATOM 57 O PRO A 5 5.125 3.298 0.133 1.00 4.41 O ATOM 58 CB PRO A 5 6.253 3.095 -2.853 1.00 4.32 C ATOM 59 CG PRO A 5 5.606 4.423 -3.048 1.00 3.32 C ATOM 60 CD PRO A 5 4.130 4.154 -3.147 1.00 4.22 C ATOM 0 HA PRO A 5 5.242 1.218 -2.270 1.00 4.02 H new ATOM 0 HB2 PRO A 5 7.200 3.190 -2.322 1.00 4.32 H new ATOM 0 HB3 PRO A 5 6.470 2.616 -3.808 1.00 4.32 H new ATOM 0 HG2 PRO A 5 5.826 5.090 -2.215 1.00 3.32 H new ATOM 0 HG3 PRO A 5 5.976 4.908 -3.951 1.00 3.32 H new ATOM 0 HD2 PRO A 5 3.543 4.972 -2.728 1.00 4.22 H new ATOM 0 HD3 PRO A 5 3.812 4.031 -4.182 1.00 4.22 H new ATOM 68 N THR A 6 6.316 1.398 -0.056 1.00 25.12 N ATOM 69 CA THR A 6 6.692 1.364 1.351 1.00 15.34 C ATOM 70 C THR A 6 8.108 0.829 1.530 1.00 62.12 C ATOM 71 O THR A 6 8.769 0.455 0.560 1.00 15.34 O ATOM 72 CB THR A 6 5.719 0.494 2.171 1.00 41.41 C ATOM 73 OG1 THR A 6 6.020 -0.892 1.975 1.00 73.10 O ATOM 74 CG2 THR A 6 4.278 0.769 1.769 1.00 13.42 C ATOM 0 H THR A 6 6.682 0.623 -0.609 1.00 25.12 H new ATOM 0 HA THR A 6 6.646 2.390 1.715 1.00 15.34 H new ATOM 0 HB THR A 6 5.839 0.746 3.225 1.00 41.41 H new ATOM 0 HG1 THR A 6 5.547 -1.220 1.182 1.00 73.10 H new ATOM 0 HG21 THR A 6 3.610 0.144 2.361 1.00 13.42 H new ATOM 0 HG22 THR A 6 4.045 1.819 1.946 1.00 13.42 H new ATOM 0 HG23 THR A 6 4.146 0.542 0.711 1.00 13.42 H new ATOM 82 N THR A 7 8.570 0.795 2.776 1.00 71.55 N ATOM 83 CA THR A 7 9.909 0.308 3.081 1.00 13.33 C ATOM 84 C THR A 7 10.127 -1.090 2.514 1.00 62.01 C ATOM 85 O THR A 7 11.232 -1.434 2.093 1.00 71.41 O ATOM 86 CB THR A 7 10.163 0.278 4.601 1.00 70.12 C ATOM 87 OG1 THR A 7 8.957 -0.068 5.292 1.00 64.30 O ATOM 88 CG2 THR A 7 10.666 1.627 5.092 1.00 2.13 C ATOM 0 H THR A 7 8.036 1.099 3.590 1.00 71.55 H new ATOM 0 HA THR A 7 10.611 1.000 2.616 1.00 13.33 H new ATOM 0 HB THR A 7 10.926 -0.473 4.805 1.00 70.12 H new ATOM 0 HG1 THR A 7 9.127 -0.087 6.257 1.00 64.30 H new ATOM 0 HG21 THR A 7 10.838 1.582 6.167 1.00 2.13 H new ATOM 0 HG22 THR A 7 11.599 1.874 4.585 1.00 2.13 H new ATOM 0 HG23 THR A 7 9.922 2.393 4.876 1.00 2.13 H new ATOM 96 N SER A 8 9.067 -1.893 2.505 1.00 42.15 N ATOM 97 CA SER A 8 9.144 -3.255 1.991 1.00 53.41 C ATOM 98 C SER A 8 8.774 -3.299 0.512 1.00 40.21 C ATOM 99 O SER A 8 9.168 -4.214 -0.211 1.00 22.31 O ATOM 100 CB SER A 8 8.219 -4.176 2.788 1.00 2.20 C ATOM 101 OG SER A 8 6.912 -4.186 2.238 1.00 50.32 O ATOM 0 H SER A 8 8.145 -1.623 2.848 1.00 42.15 H new ATOM 0 HA SER A 8 10.172 -3.601 2.101 1.00 53.41 H new ATOM 0 HB2 SER A 8 8.623 -5.188 2.791 1.00 2.20 H new ATOM 0 HB3 SER A 8 8.178 -3.846 3.826 1.00 2.20 H new ATOM 0 HG SER A 8 6.340 -4.783 2.764 1.00 50.32 H new ATOM 107 N GLY A 9 8.014 -2.303 0.068 1.00 65.24 N ATOM 108 CA GLY A 9 7.602 -2.246 -1.323 1.00 52.03 C ATOM 109 C GLY A 9 6.191 -1.719 -1.488 1.00 64.22 C ATOM 110 O GLY A 9 5.589 -1.191 -0.554 1.00 34.51 O ATOM 0 H GLY A 9 7.676 -1.534 0.647 1.00 65.24 H new ATOM 0 HA2 GLY A 9 8.292 -1.609 -1.877 1.00 52.03 H new ATOM 0 HA3 GLY A 9 7.668 -3.243 -1.759 1.00 52.03 H new ATOM 114 N PRO A 10 5.642 -1.858 -2.705 1.00 51.31 N ATOM 115 CA PRO A 10 4.287 -1.396 -3.018 1.00 5.23 C ATOM 116 C PRO A 10 3.215 -2.234 -2.331 1.00 24.23 C ATOM 117 O PRO A 10 3.069 -3.424 -2.614 1.00 13.23 O ATOM 118 CB PRO A 10 4.201 -1.559 -4.539 1.00 33.12 C ATOM 119 CG PRO A 10 5.186 -2.628 -4.862 1.00 14.13 C ATOM 120 CD PRO A 10 6.302 -2.478 -3.866 1.00 63.32 C ATOM 0 HA PRO A 10 4.114 -0.377 -2.673 1.00 5.23 H new ATOM 0 HB2 PRO A 10 3.195 -1.840 -4.851 1.00 33.12 H new ATOM 0 HB3 PRO A 10 4.445 -0.628 -5.051 1.00 33.12 H new ATOM 0 HG2 PRO A 10 4.729 -3.615 -4.790 1.00 14.13 H new ATOM 0 HG3 PRO A 10 5.556 -2.522 -5.882 1.00 14.13 H new ATOM 0 HD2 PRO A 10 6.744 -3.441 -3.610 1.00 63.32 H new ATOM 0 HD3 PRO A 10 7.105 -1.851 -4.254 1.00 63.32 H new ATOM 128 N ILE A 11 2.468 -1.606 -1.429 1.00 4.05 N ATOM 129 CA ILE A 11 1.408 -2.296 -0.703 1.00 51.24 C ATOM 130 C ILE A 11 0.038 -1.731 -1.063 1.00 71.11 C ATOM 131 O ILE A 11 -0.155 -0.514 -1.093 1.00 2.14 O ATOM 132 CB ILE A 11 1.610 -2.192 0.820 1.00 14.31 C ATOM 133 CG1 ILE A 11 2.969 -2.773 1.217 1.00 52.10 C ATOM 134 CG2 ILE A 11 0.487 -2.909 1.553 1.00 14.25 C ATOM 135 CD1 ILE A 11 3.115 -4.243 0.893 1.00 5.11 C ATOM 0 H ILE A 11 2.577 -0.622 -1.184 1.00 4.05 H new ATOM 0 HA ILE A 11 1.454 -3.345 -0.997 1.00 51.24 H new ATOM 0 HB ILE A 11 1.589 -1.140 1.104 1.00 14.31 H new ATOM 0 HG12 ILE A 11 3.756 -2.217 0.707 1.00 52.10 H new ATOM 0 HG13 ILE A 11 3.118 -2.628 2.287 1.00 52.10 H new ATOM 0 HG21 ILE A 11 0.644 -2.827 2.629 1.00 14.25 H new ATOM 0 HG22 ILE A 11 -0.468 -2.454 1.290 1.00 14.25 H new ATOM 0 HG23 ILE A 11 0.479 -3.961 1.267 1.00 14.25 H new ATOM 0 HD11 ILE A 11 4.102 -4.587 1.202 1.00 5.11 H new ATOM 0 HD12 ILE A 11 2.350 -4.810 1.424 1.00 5.11 H new ATOM 0 HD13 ILE A 11 2.998 -4.392 -0.180 1.00 5.11 H new ATOM 147 N CYS A 12 -0.911 -2.620 -1.332 1.00 31.02 N ATOM 148 CA CYS A 12 -2.265 -2.212 -1.688 1.00 42.43 C ATOM 149 C CYS A 12 -3.193 -2.297 -0.480 1.00 33.12 C ATOM 150 O CYS A 12 -3.240 -3.317 0.210 1.00 74.44 O ATOM 151 CB CYS A 12 -2.802 -3.087 -2.822 1.00 12.33 C ATOM 152 SG CYS A 12 -2.448 -2.444 -4.489 1.00 12.32 S ATOM 0 H CYS A 12 -0.768 -3.630 -1.310 1.00 31.02 H new ATOM 0 HA CYS A 12 -2.230 -1.176 -2.024 1.00 42.43 H new ATOM 0 HB2 CYS A 12 -2.373 -4.085 -2.731 1.00 12.33 H new ATOM 0 HB3 CYS A 12 -3.881 -3.192 -2.706 1.00 12.33 H new ATOM 157 N LEU A 13 -3.931 -1.220 -0.232 1.00 14.30 N ATOM 158 CA LEU A 13 -4.860 -1.172 0.892 1.00 2.41 C ATOM 159 C LEU A 13 -6.299 -1.044 0.404 1.00 34.11 C ATOM 160 O LEU A 13 -6.567 -0.387 -0.602 1.00 33.33 O ATOM 161 CB LEU A 13 -4.516 -0.002 1.814 1.00 55.03 C ATOM 162 CG LEU A 13 -3.623 -0.330 3.012 1.00 74.34 C ATOM 163 CD1 LEU A 13 -3.325 0.927 3.815 1.00 10.03 C ATOM 164 CD2 LEU A 13 -4.278 -1.384 3.891 1.00 12.11 C ATOM 0 H LEU A 13 -3.904 -0.369 -0.794 1.00 14.30 H new ATOM 0 HA LEU A 13 -4.766 -2.104 1.449 1.00 2.41 H new ATOM 0 HB2 LEU A 13 -4.025 0.769 1.221 1.00 55.03 H new ATOM 0 HB3 LEU A 13 -5.446 0.426 2.187 1.00 55.03 H new ATOM 0 HG LEU A 13 -2.680 -0.731 2.640 1.00 74.34 H new ATOM 0 HD11 LEU A 13 -2.689 0.675 4.663 1.00 10.03 H new ATOM 0 HD12 LEU A 13 -2.814 1.651 3.181 1.00 10.03 H new ATOM 0 HD13 LEU A 13 -4.259 1.357 4.177 1.00 10.03 H new ATOM 0 HD21 LEU A 13 -3.629 -1.605 4.738 1.00 12.11 H new ATOM 0 HD22 LEU A 13 -5.235 -1.011 4.255 1.00 12.11 H new ATOM 0 HD23 LEU A 13 -4.440 -2.292 3.311 1.00 12.11 H new ATOM 176 N ARG A 14 -7.221 -1.674 1.124 1.00 12.00 N ATOM 177 CA ARG A 14 -8.634 -1.629 0.765 1.00 11.11 C ATOM 178 C ARG A 14 -9.358 -0.534 1.543 1.00 3.45 C ATOM 179 O ARG A 14 -10.565 -0.618 1.775 1.00 43.30 O ATOM 180 CB ARG A 14 -9.293 -2.983 1.035 1.00 21.33 C ATOM 181 CG ARG A 14 -8.633 -4.139 0.301 1.00 61.41 C ATOM 182 CD ARG A 14 -8.576 -3.888 -1.197 1.00 64.44 C ATOM 183 NE ARG A 14 -9.908 -3.768 -1.784 1.00 44.33 N ATOM 184 CZ ARG A 14 -10.725 -4.798 -1.967 1.00 32.35 C ATOM 185 NH1 ARG A 14 -10.350 -6.019 -1.610 1.00 34.33 N ATOM 186 NH2 ARG A 14 -11.923 -4.609 -2.507 1.00 73.43 N ATOM 0 H ARG A 14 -7.015 -2.222 1.960 1.00 12.00 H new ATOM 0 HA ARG A 14 -8.706 -1.403 -0.299 1.00 11.11 H new ATOM 0 HB2 ARG A 14 -9.268 -3.182 2.106 1.00 21.33 H new ATOM 0 HB3 ARG A 14 -10.342 -2.931 0.745 1.00 21.33 H new ATOM 0 HG2 ARG A 14 -7.624 -4.286 0.685 1.00 61.41 H new ATOM 0 HG3 ARG A 14 -9.185 -5.058 0.496 1.00 61.41 H new ATOM 0 HD2 ARG A 14 -8.011 -2.976 -1.390 1.00 64.44 H new ATOM 0 HD3 ARG A 14 -8.039 -4.704 -1.681 1.00 64.44 H new ATOM 0 HE ARG A 14 -10.228 -2.842 -2.069 1.00 44.33 H new ATOM 0 HH11 ARG A 14 -9.431 -6.169 -1.193 1.00 34.33 H new ATOM 0 HH12 ARG A 14 -10.980 -6.808 -1.752 1.00 34.33 H new ATOM 0 HH21 ARG A 14 -12.216 -3.672 -2.782 1.00 73.43 H new ATOM 0 HH22 ARG A 14 -12.550 -5.401 -2.647 1.00 73.43 H new ATOM 200 N ASP A 15 -8.614 0.491 1.944 1.00 2.32 N ATOM 201 CA ASP A 15 -9.185 1.602 2.695 1.00 2.10 C ATOM 202 C ASP A 15 -8.520 2.919 2.308 1.00 64.32 C ATOM 203 O ASP A 15 -9.179 3.955 2.210 1.00 10.13 O ATOM 204 CB ASP A 15 -9.032 1.362 4.197 1.00 13.02 C ATOM 205 CG ASP A 15 -9.982 2.211 5.019 1.00 73.14 C ATOM 206 OD1 ASP A 15 -11.054 2.579 4.495 1.00 31.20 O ATOM 207 OD2 ASP A 15 -9.653 2.508 6.187 1.00 25.14 O ATOM 0 H ASP A 15 -7.614 0.575 1.761 1.00 2.32 H new ATOM 0 HA ASP A 15 -10.245 1.666 2.451 1.00 2.10 H new ATOM 0 HB2 ASP A 15 -9.211 0.309 4.414 1.00 13.02 H new ATOM 0 HB3 ASP A 15 -8.006 1.579 4.494 1.00 13.02 H new TER 212 ASP A 15