USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 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 Set 1.1: A 6 THR OG1 : rot -86:sc= 1.37 USER MOD Set 1.2: A 8 SER OG : rot 180:sc= 0.023 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0283 (180deg=-0.0283) USER MOD Single : A 2 HIS : no HD1:sc= -0.0374 X(o=-0.037,f=-0.01) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0195 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.206 2.989 2.263 1.00 3.33 N ATOM 2 CA GLY A 1 -6.416 4.037 1.643 1.00 30.24 C ATOM 3 C GLY A 1 -6.222 3.814 0.156 1.00 34.12 C ATOM 4 O GLY A 1 -7.112 4.106 -0.643 1.00 22.31 O ATOM 0 H3 GLY A 1 -7.310 3.187 3.279 1.00 3.33 H new ATOM 0 HA2 GLY A 1 -6.904 4.998 1.802 1.00 30.24 H new ATOM 0 HA3 GLY A 1 -5.442 4.090 2.130 1.00 30.24 H new ATOM 8 N HIS A 2 -5.056 3.297 -0.216 1.00 41.10 N ATOM 9 CA HIS A 2 -4.748 3.037 -1.619 1.00 13.25 C ATOM 10 C HIS A 2 -3.465 2.222 -1.750 1.00 3.32 C ATOM 11 O HIS A 2 -2.955 1.683 -0.768 1.00 53.11 O ATOM 12 CB HIS A 2 -4.612 4.352 -2.385 1.00 3.23 C ATOM 13 CG HIS A 2 -5.339 4.359 -3.695 1.00 61.22 C ATOM 14 ND1 HIS A 2 -4.716 4.608 -4.899 1.00 24.13 N ATOM 15 CD2 HIS A 2 -6.644 4.146 -3.985 1.00 2.33 C ATOM 16 CE1 HIS A 2 -5.607 4.548 -5.874 1.00 2.30 C ATOM 17 NE2 HIS A 2 -6.784 4.268 -5.345 1.00 22.52 N ATOM 0 H HIS A 2 -4.309 3.050 0.433 1.00 41.10 H new ATOM 0 HA HIS A 2 -5.569 2.461 -2.046 1.00 13.25 H new ATOM 0 HB2 HIS A 2 -4.989 5.165 -1.765 1.00 3.23 H new ATOM 0 HB3 HIS A 2 -3.555 4.551 -2.564 1.00 3.23 H new ATOM 0 HD2 HIS A 2 -7.429 3.922 -3.278 1.00 2.33 H new ATOM 0 HE1 HIS A 2 -5.406 4.702 -6.924 1.00 2.30 H new ATOM 0 HE2 HIS A 2 -7.656 4.160 -5.863 1.00 22.52 H new ATOM 25 N CYS A 3 -2.947 2.136 -2.971 1.00 10.43 N ATOM 26 CA CYS A 3 -1.724 1.386 -3.233 1.00 11.13 C ATOM 27 C CYS A 3 -0.531 2.325 -3.378 1.00 60.12 C ATOM 28 O CYS A 3 -0.406 3.037 -4.375 1.00 71.04 O ATOM 29 CB CYS A 3 -1.880 0.542 -4.499 1.00 22.34 C ATOM 30 SG CYS A 3 -3.343 -0.544 -4.494 1.00 64.34 S ATOM 0 H CYS A 3 -3.356 2.577 -3.795 1.00 10.43 H new ATOM 0 HA CYS A 3 -1.543 0.726 -2.385 1.00 11.13 H new ATOM 0 HB2 CYS A 3 -1.937 1.207 -5.361 1.00 22.34 H new ATOM 0 HB3 CYS A 3 -0.987 -0.070 -4.627 1.00 22.34 H new ATOM 35 N ILE A 4 0.343 2.323 -2.376 1.00 20.25 N ATOM 36 CA ILE A 4 1.526 3.173 -2.393 1.00 42.42 C ATOM 37 C ILE A 4 2.769 2.393 -1.977 1.00 71.02 C ATOM 38 O ILE A 4 2.689 1.344 -1.339 1.00 2.15 O ATOM 39 CB ILE A 4 1.359 4.387 -1.461 1.00 52.14 C ATOM 40 CG1 ILE A 4 0.510 4.012 -0.245 1.00 51.33 C ATOM 41 CG2 ILE A 4 0.731 5.550 -2.214 1.00 52.11 C ATOM 42 CD1 ILE A 4 -0.975 4.194 -0.464 1.00 65.14 C ATOM 0 H ILE A 4 0.253 1.742 -1.543 1.00 20.25 H new ATOM 0 HA ILE A 4 1.648 3.526 -3.417 1.00 42.42 H new ATOM 0 HB ILE A 4 2.344 4.695 -1.111 1.00 52.14 H new ATOM 0 HG12 ILE A 4 0.705 2.972 0.017 1.00 51.33 H new ATOM 0 HG13 ILE A 4 0.820 4.619 0.605 1.00 51.33 H new ATOM 0 HG21 ILE A 4 0.619 6.401 -1.542 1.00 52.11 H new ATOM 0 HG22 ILE A 4 1.371 5.830 -3.051 1.00 52.11 H new ATOM 0 HG23 ILE A 4 -0.248 5.254 -2.590 1.00 52.11 H new ATOM 0 HD11 ILE A 4 -1.514 3.909 0.440 1.00 65.14 H new ATOM 0 HD12 ILE A 4 -1.183 5.238 -0.696 1.00 65.14 H new ATOM 0 HD13 ILE A 4 -1.300 3.566 -1.294 1.00 65.14 H new ATOM 54 N PRO A 5 3.946 2.919 -2.344 1.00 44.54 N ATOM 55 CA PRO A 5 5.230 2.290 -2.018 1.00 42.53 C ATOM 56 C PRO A 5 5.551 2.364 -0.529 1.00 71.40 C ATOM 57 O PRO A 5 5.116 3.285 0.165 1.00 2.24 O ATOM 58 CB PRO A 5 6.242 3.108 -2.824 1.00 61.04 C ATOM 59 CG PRO A 5 5.593 4.438 -3.008 1.00 2.41 C ATOM 60 CD PRO A 5 4.117 4.167 -3.107 1.00 50.33 C ATOM 0 HA PRO A 5 5.234 1.227 -2.257 1.00 42.53 H new ATOM 0 HB2 PRO A 5 7.190 3.200 -2.293 1.00 61.04 H new ATOM 0 HB3 PRO A 5 6.458 2.637 -3.783 1.00 61.04 H new ATOM 0 HG2 PRO A 5 5.813 5.099 -2.170 1.00 2.41 H new ATOM 0 HG3 PRO A 5 5.961 4.931 -3.908 1.00 2.41 H new ATOM 0 HD2 PRO A 5 3.530 4.981 -2.682 1.00 50.33 H new ATOM 0 HD3 PRO A 5 3.799 4.051 -4.143 1.00 50.33 H new ATOM 68 N THR A 6 6.314 1.391 -0.043 1.00 43.31 N ATOM 69 CA THR A 6 6.692 1.345 1.364 1.00 33.20 C ATOM 70 C THR A 6 8.110 0.816 1.536 1.00 3.22 C ATOM 71 O THR A 6 8.769 0.446 0.562 1.00 53.34 O ATOM 72 CB THR A 6 5.725 0.464 2.178 1.00 63.42 C ATOM 73 OG1 THR A 6 6.028 -0.919 1.968 1.00 42.23 O ATOM 74 CG2 THR A 6 4.282 0.737 1.781 1.00 34.20 C ATOM 0 H THR A 6 6.683 0.623 -0.604 1.00 43.31 H new ATOM 0 HA THR A 6 6.641 2.368 1.737 1.00 33.20 H new ATOM 0 HB THR A 6 5.848 0.706 3.234 1.00 63.42 H new ATOM 0 HG1 THR A 6 5.556 -1.240 1.172 1.00 42.23 H new ATOM 0 HG21 THR A 6 3.617 0.104 2.368 1.00 34.20 H new ATOM 0 HG22 THR A 6 4.045 1.784 1.968 1.00 34.20 H new ATOM 0 HG23 THR A 6 4.149 0.519 0.721 1.00 34.20 H new ATOM 82 N THR A 7 8.578 0.780 2.780 1.00 24.04 N ATOM 83 CA THR A 7 9.919 0.295 3.079 1.00 72.10 C ATOM 84 C THR A 7 10.140 -1.100 2.505 1.00 62.24 C ATOM 85 O THR A 7 11.246 -1.439 2.082 1.00 22.25 O ATOM 86 CB THR A 7 10.178 0.260 4.597 1.00 1.22 C ATOM 87 OG1 THR A 7 8.979 -0.105 5.290 1.00 61.13 O ATOM 88 CG2 THR A 7 10.667 1.612 5.094 1.00 33.02 C ATOM 0 H THR A 7 8.047 1.081 3.597 1.00 24.04 H new ATOM 0 HA THR A 7 10.618 0.991 2.614 1.00 72.10 H new ATOM 0 HB THR A 7 10.951 -0.482 4.795 1.00 1.22 H new ATOM 0 HG1 THR A 7 9.152 -0.127 6.254 1.00 61.13 H new ATOM 0 HG21 THR A 7 10.843 1.563 6.169 1.00 33.02 H new ATOM 0 HG22 THR A 7 11.595 1.872 4.586 1.00 33.02 H new ATOM 0 HG23 THR A 7 9.913 2.371 4.884 1.00 33.02 H new ATOM 96 N SER A 8 9.082 -1.904 2.491 1.00 52.33 N ATOM 97 CA SER A 8 9.162 -3.264 1.970 1.00 54.23 C ATOM 98 C SER A 8 8.793 -3.303 0.491 1.00 43.14 C ATOM 99 O SER A 8 9.193 -4.209 -0.237 1.00 2.12 O ATOM 100 CB SER A 8 8.238 -4.191 2.763 1.00 4.51 C ATOM 101 OG SER A 8 6.978 -3.583 2.989 1.00 52.41 O ATOM 0 H SER A 8 8.159 -1.638 2.834 1.00 52.33 H new ATOM 0 HA SER A 8 10.191 -3.608 2.078 1.00 54.23 H new ATOM 0 HB2 SER A 8 8.102 -5.126 2.219 1.00 4.51 H new ATOM 0 HB3 SER A 8 8.701 -4.442 3.717 1.00 4.51 H new ATOM 0 HG SER A 8 6.405 -4.196 3.496 1.00 52.41 H new ATOM 107 N GLY A 9 8.026 -2.309 0.053 1.00 60.54 N ATOM 108 CA GLY A 9 7.614 -2.246 -1.337 1.00 12.41 C ATOM 109 C GLY A 9 6.202 -1.720 -1.501 1.00 42.32 C ATOM 110 O GLY A 9 5.599 -1.198 -0.564 1.00 55.33 O ATOM 0 H GLY A 9 7.683 -1.546 0.636 1.00 60.54 H new ATOM 0 HA2 GLY A 9 8.303 -1.606 -1.888 1.00 12.41 H new ATOM 0 HA3 GLY A 9 7.681 -3.241 -1.778 1.00 12.41 H new ATOM 114 N PRO A 10 5.654 -1.853 -2.718 1.00 11.15 N ATOM 115 CA PRO A 10 4.298 -1.392 -3.029 1.00 24.25 C ATOM 116 C PRO A 10 3.227 -2.235 -2.347 1.00 3.25 C ATOM 117 O PRO A 10 3.082 -3.424 -2.634 1.00 23.32 O ATOM 118 CB PRO A 10 4.212 -1.548 -4.550 1.00 52.11 C ATOM 119 CG PRO A 10 5.199 -2.614 -4.879 1.00 32.45 C ATOM 120 CD PRO A 10 6.315 -2.466 -3.882 1.00 1.52 C ATOM 0 HA PRO A 10 4.123 -0.375 -2.679 1.00 24.25 H new ATOM 0 HB2 PRO A 10 3.206 -1.830 -4.863 1.00 52.11 H new ATOM 0 HB3 PRO A 10 4.454 -0.614 -5.058 1.00 52.11 H new ATOM 0 HG2 PRO A 10 4.744 -3.602 -4.811 1.00 32.45 H new ATOM 0 HG3 PRO A 10 5.569 -2.503 -5.898 1.00 32.45 H new ATOM 0 HD2 PRO A 10 6.759 -3.429 -3.631 1.00 1.52 H new ATOM 0 HD3 PRO A 10 7.117 -1.836 -4.267 1.00 1.52 H new ATOM 128 N ILE A 11 2.479 -1.614 -1.442 1.00 73.30 N ATOM 129 CA ILE A 11 1.420 -2.308 -0.720 1.00 13.11 C ATOM 130 C ILE A 11 0.050 -1.736 -1.069 1.00 61.15 C ATOM 131 O ILE A 11 -0.138 -0.519 -1.099 1.00 53.51 O ATOM 132 CB ILE A 11 1.627 -2.220 0.804 1.00 75.40 C ATOM 133 CG1 ILE A 11 0.612 -3.106 1.531 1.00 5.11 C ATOM 134 CG2 ILE A 11 1.510 -0.777 1.273 1.00 32.14 C ATOM 135 CD1 ILE A 11 0.900 -4.586 1.401 1.00 44.15 C ATOM 0 H ILE A 11 2.587 -0.631 -1.191 1.00 73.30 H new ATOM 0 HA ILE A 11 1.463 -3.354 -1.025 1.00 13.11 H new ATOM 0 HB ILE A 11 2.629 -2.578 1.040 1.00 75.40 H new ATOM 0 HG12 ILE A 11 0.599 -2.838 2.587 1.00 5.11 H new ATOM 0 HG13 ILE A 11 -0.384 -2.902 1.138 1.00 5.11 H new ATOM 0 HG21 ILE A 11 1.659 -0.732 2.352 1.00 32.14 H new ATOM 0 HG22 ILE A 11 2.268 -0.171 0.777 1.00 32.14 H new ATOM 0 HG23 ILE A 11 0.520 -0.394 1.027 1.00 32.14 H new ATOM 0 HD11 ILE A 11 0.141 -5.153 1.940 1.00 44.15 H new ATOM 0 HD12 ILE A 11 0.884 -4.869 0.348 1.00 44.15 H new ATOM 0 HD13 ILE A 11 1.882 -4.804 1.821 1.00 44.15 H new ATOM 147 N CYS A 12 -0.906 -2.621 -1.331 1.00 62.32 N ATOM 148 CA CYS A 12 -2.260 -2.206 -1.677 1.00 41.32 C ATOM 149 C CYS A 12 -3.178 -2.277 -0.460 1.00 61.22 C ATOM 150 O CYS A 12 -3.208 -3.282 0.251 1.00 51.13 O ATOM 151 CB CYS A 12 -2.814 -3.085 -2.799 1.00 65.51 C ATOM 152 SG CYS A 12 -2.472 -2.456 -4.474 1.00 3.50 S ATOM 0 H CYS A 12 -0.768 -3.631 -1.310 1.00 62.32 H new ATOM 0 HA CYS A 12 -2.220 -1.172 -2.021 1.00 41.32 H new ATOM 0 HB2 CYS A 12 -2.391 -4.085 -2.705 1.00 65.51 H new ATOM 0 HB3 CYS A 12 -3.892 -3.181 -2.672 1.00 65.51 H new ATOM 157 N LEU A 13 -3.925 -1.203 -0.227 1.00 21.10 N ATOM 158 CA LEU A 13 -4.845 -1.143 0.904 1.00 63.53 C ATOM 159 C LEU A 13 -6.290 -1.044 0.425 1.00 62.14 C ATOM 160 O LEU A 13 -6.576 -0.410 -0.590 1.00 65.53 O ATOM 161 CB LEU A 13 -4.509 0.053 1.796 1.00 54.23 C ATOM 162 CG LEU A 13 -3.596 -0.235 2.989 1.00 30.54 C ATOM 163 CD1 LEU A 13 -3.309 1.042 3.762 1.00 53.40 C ATOM 164 CD2 LEU A 13 -4.223 -1.282 3.899 1.00 52.21 C ATOM 0 H LEU A 13 -3.912 -0.363 -0.805 1.00 21.10 H new ATOM 0 HA LEU A 13 -4.734 -2.061 1.481 1.00 63.53 H new ATOM 0 HB2 LEU A 13 -4.038 0.819 1.180 1.00 54.23 H new ATOM 0 HB3 LEU A 13 -5.442 0.474 2.171 1.00 54.23 H new ATOM 0 HG LEU A 13 -2.651 -0.627 2.613 1.00 30.54 H new ATOM 0 HD11 LEU A 13 -2.658 0.817 4.607 1.00 53.40 H new ATOM 0 HD12 LEU A 13 -2.818 1.761 3.107 1.00 53.40 H new ATOM 0 HD13 LEU A 13 -4.245 1.464 4.127 1.00 53.40 H new ATOM 0 HD21 LEU A 13 -3.560 -1.475 4.743 1.00 52.21 H new ATOM 0 HD22 LEU A 13 -5.182 -0.917 4.267 1.00 52.21 H new ATOM 0 HD23 LEU A 13 -4.377 -2.205 3.340 1.00 52.21 H new ATOM 176 N ARG A 14 -7.198 -1.673 1.164 1.00 52.23 N ATOM 177 CA ARG A 14 -8.613 -1.655 0.817 1.00 20.41 C ATOM 178 C ARG A 14 -9.347 -0.558 1.581 1.00 50.20 C ATOM 179 O ARG A 14 -10.547 -0.660 1.834 1.00 15.23 O ATOM 180 CB ARG A 14 -9.250 -3.013 1.115 1.00 32.55 C ATOM 181 CG ARG A 14 -8.516 -4.184 0.482 1.00 45.35 C ATOM 182 CD ARG A 14 -8.364 -4.000 -1.020 1.00 64.55 C ATOM 183 NE ARG A 14 -7.732 -5.155 -1.652 1.00 64.33 N ATOM 184 CZ ARG A 14 -6.423 -5.380 -1.629 1.00 25.33 C ATOM 185 NH1 ARG A 14 -5.612 -4.534 -1.008 1.00 61.35 N ATOM 186 NH2 ARG A 14 -5.923 -6.453 -2.228 1.00 53.42 N ATOM 0 H ARG A 14 -6.978 -2.202 2.008 1.00 52.23 H new ATOM 0 HA ARG A 14 -8.697 -1.448 -0.250 1.00 20.41 H new ATOM 0 HB2 ARG A 14 -9.286 -3.159 2.195 1.00 32.55 H new ATOM 0 HB3 ARG A 14 -10.281 -3.007 0.760 1.00 32.55 H new ATOM 0 HG2 ARG A 14 -7.532 -4.287 0.938 1.00 45.35 H new ATOM 0 HG3 ARG A 14 -9.059 -5.107 0.683 1.00 45.35 H new ATOM 0 HD2 ARG A 14 -9.345 -3.834 -1.466 1.00 64.55 H new ATOM 0 HD3 ARG A 14 -7.769 -3.108 -1.218 1.00 64.55 H new ATOM 0 HE ARG A 14 -8.328 -5.825 -2.137 1.00 64.33 H new ATOM 0 HH11 ARG A 14 -5.993 -3.708 -0.546 1.00 61.35 H new ATOM 0 HH12 ARG A 14 -4.607 -4.709 -0.992 1.00 61.35 H new ATOM 0 HH21 ARG A 14 -6.544 -7.106 -2.707 1.00 53.42 H new ATOM 0 HH22 ARG A 14 -4.918 -6.625 -2.210 1.00 53.42 H new ATOM 200 N ASP A 15 -8.618 0.491 1.946 1.00 73.51 N ATOM 201 CA ASP A 15 -9.200 1.608 2.681 1.00 1.12 C ATOM 202 C ASP A 15 -8.554 2.926 2.267 1.00 43.44 C ATOM 203 O ASP A 15 -9.228 3.951 2.154 1.00 34.20 O ATOM 204 CB ASP A 15 -9.035 1.396 4.187 1.00 24.31 C ATOM 205 CG ASP A 15 -10.073 0.448 4.754 1.00 13.44 C ATOM 206 OD1 ASP A 15 -11.210 0.896 5.013 1.00 41.03 O ATOM 207 OD2 ASP A 15 -9.749 -0.744 4.940 1.00 40.31 O ATOM 0 H ASP A 15 -7.623 0.591 1.745 1.00 73.51 H new ATOM 0 HA ASP A 15 -10.263 1.654 2.442 1.00 1.12 H new ATOM 0 HB2 ASP A 15 -8.039 1.003 4.389 1.00 24.31 H new ATOM 0 HB3 ASP A 15 -9.107 2.357 4.697 1.00 24.31 H new TER 212 ASP A 15