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 H2 : 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 -171:sc= 0.18 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.152 1.072 0.906 1.00 74.14 N ATOM 2 CA GLY A 1 9.769 0.039 0.095 1.00 1.04 C ATOM 3 C GLY A 1 8.756 -0.748 -0.713 1.00 33.54 C ATOM 4 O GLY A 1 8.536 -0.464 -1.890 1.00 72.32 O ATOM 0 H1 GLY A 1 9.887 1.580 1.438 1.00 74.14 H new ATOM 0 HA2 GLY A 1 10.492 0.496 -0.581 1.00 1.04 H new ATOM 0 HA3 GLY A 1 10.323 -0.643 0.741 1.00 1.04 H new ATOM 8 N ARG A 2 8.139 -1.740 -0.079 1.00 33.15 N ATOM 9 CA ARG A 2 7.145 -2.573 -0.748 1.00 24.44 C ATOM 10 C ARG A 2 5.743 -2.005 -0.555 1.00 1.10 C ATOM 11 O ARG A 2 5.478 -1.238 0.372 1.00 0.52 O ATOM 12 CB ARG A 2 7.206 -4.004 -0.212 1.00 45.41 C ATOM 13 CG ARG A 2 8.298 -4.848 -0.852 1.00 2.04 C ATOM 14 CD ARG A 2 7.836 -5.452 -2.168 1.00 0.41 C ATOM 15 NE ARG A 2 6.810 -6.473 -1.971 1.00 1.51 N ATOM 16 CZ ARG A 2 7.052 -7.663 -1.434 1.00 53.41 C ATOM 17 NH1 ARG A 2 8.278 -7.981 -1.042 1.00 30.33 N ATOM 18 NH2 ARG A 2 6.066 -8.539 -1.288 1.00 71.23 N ATOM 0 H ARG A 2 8.309 -1.987 0.896 1.00 33.15 H new ATOM 0 HA ARG A 2 7.371 -2.582 -1.814 1.00 24.44 H new ATOM 0 HB2 ARG A 2 7.367 -3.973 0.866 1.00 45.41 H new ATOM 0 HB3 ARG A 2 6.242 -4.486 -0.377 1.00 45.41 H new ATOM 0 HG2 ARG A 2 9.181 -4.233 -1.023 1.00 2.04 H new ATOM 0 HG3 ARG A 2 8.592 -5.644 -0.168 1.00 2.04 H new ATOM 0 HD2 ARG A 2 7.444 -4.664 -2.811 1.00 0.41 H new ATOM 0 HD3 ARG A 2 8.689 -5.891 -2.685 1.00 0.41 H new ATOM 0 HE ARG A 2 5.856 -6.260 -2.262 1.00 1.51 H new ATOM 0 HH11 ARG A 2 9.039 -7.311 -1.153 1.00 30.33 H new ATOM 0 HH12 ARG A 2 8.460 -8.896 -0.630 1.00 30.33 H new ATOM 0 HH21 ARG A 2 5.121 -8.298 -1.588 1.00 71.23 H new ATOM 0 HH22 ARG A 2 6.253 -9.453 -0.875 1.00 71.23 H new ATOM 32 N PRO A 3 4.820 -2.389 -1.450 1.00 22.42 N ATOM 33 CA PRO A 3 3.430 -1.930 -1.400 1.00 15.23 C ATOM 34 C PRO A 3 2.668 -2.518 -0.217 1.00 12.02 C ATOM 35 O PRO A 3 3.036 -3.567 0.312 1.00 32.21 O ATOM 36 CB PRO A 3 2.841 -2.435 -2.719 1.00 43.02 C ATOM 37 CG PRO A 3 3.683 -3.610 -3.084 1.00 21.34 C ATOM 38 CD PRO A 3 5.065 -3.299 -2.580 1.00 44.35 C ATOM 0 HA PRO A 3 3.362 -0.849 -1.274 1.00 15.23 H new ATOM 0 HB2 PRO A 3 1.795 -2.718 -2.603 1.00 43.02 H new ATOM 0 HB3 PRO A 3 2.879 -1.666 -3.490 1.00 43.02 H new ATOM 0 HG2 PRO A 3 3.298 -4.523 -2.630 1.00 21.34 H new ATOM 0 HG3 PRO A 3 3.687 -3.768 -4.163 1.00 21.34 H new ATOM 0 HD2 PRO A 3 5.589 -4.201 -2.263 1.00 44.35 H new ATOM 0 HD3 PRO A 3 5.677 -2.828 -3.350 1.00 44.35 H new ATOM 46 N CYS A 4 1.603 -1.837 0.193 1.00 23.42 N ATOM 47 CA CYS A 4 0.788 -2.291 1.314 1.00 64.01 C ATOM 48 C CYS A 4 -0.651 -2.539 0.874 1.00 13.21 C ATOM 49 O CYS A 4 -1.471 -1.620 0.851 1.00 70.02 O ATOM 50 CB CYS A 4 0.818 -1.260 2.444 1.00 41.12 C ATOM 51 SG CYS A 4 0.561 0.457 1.892 1.00 60.54 S ATOM 0 H CYS A 4 1.284 -0.968 -0.235 1.00 23.42 H new ATOM 0 HA CYS A 4 1.205 -3.230 1.678 1.00 64.01 H new ATOM 0 HB2 CYS A 4 0.049 -1.514 3.174 1.00 41.12 H new ATOM 0 HB3 CYS A 4 1.778 -1.326 2.956 1.00 41.12 H new ATOM 56 N TYR A 5 -0.952 -3.785 0.527 1.00 11.14 N ATOM 57 CA TYR A 5 -2.292 -4.154 0.086 1.00 61.22 C ATOM 58 C TYR A 5 -3.322 -3.869 1.175 1.00 3.13 C ATOM 59 O TYR A 5 -3.315 -4.497 2.234 1.00 61.34 O ATOM 60 CB TYR A 5 -2.336 -5.633 -0.298 1.00 63.54 C ATOM 61 CG TYR A 5 -1.201 -6.060 -1.202 1.00 33.25 C ATOM 62 CD1 TYR A 5 -1.172 -5.681 -2.538 1.00 20.13 C ATOM 63 CD2 TYR A 5 -0.158 -6.840 -0.720 1.00 21.10 C ATOM 64 CE1 TYR A 5 -0.138 -6.067 -3.368 1.00 63.32 C ATOM 65 CE2 TYR A 5 0.881 -7.230 -1.542 1.00 62.23 C ATOM 66 CZ TYR A 5 0.887 -6.842 -2.865 1.00 32.23 C ATOM 67 OH TYR A 5 1.920 -7.229 -3.688 1.00 22.15 O ATOM 0 H TYR A 5 -0.286 -4.557 0.543 1.00 11.14 H new ATOM 0 HA TYR A 5 -2.538 -3.551 -0.788 1.00 61.22 H new ATOM 0 HB2 TYR A 5 -2.312 -6.236 0.610 1.00 63.54 H new ATOM 0 HB3 TYR A 5 -3.283 -5.842 -0.795 1.00 63.54 H new ATOM 0 HD1 TYR A 5 -1.972 -5.074 -2.935 1.00 20.13 H new ATOM 0 HD2 TYR A 5 -0.159 -7.147 0.315 1.00 21.10 H new ATOM 0 HE1 TYR A 5 -0.132 -5.764 -4.405 1.00 63.32 H new ATOM 0 HE2 TYR A 5 1.685 -7.836 -1.150 1.00 62.23 H new ATOM 0 HH TYR A 5 2.560 -7.769 -3.178 1.00 22.15 H new ATOM 77 N THR A 6 -4.208 -2.914 0.907 1.00 51.22 N ATOM 78 CA THR A 6 -5.244 -2.544 1.863 1.00 42.02 C ATOM 79 C THR A 6 -6.365 -1.765 1.183 1.00 23.20 C ATOM 80 O THR A 6 -6.154 -1.126 0.151 1.00 62.32 O ATOM 81 CB THR A 6 -4.670 -1.696 3.013 1.00 61.32 C ATOM 82 OG1 THR A 6 -3.546 -0.939 2.550 1.00 32.41 O ATOM 83 CG2 THR A 6 -4.248 -2.580 4.177 1.00 63.31 C ATOM 0 H THR A 6 -4.228 -2.383 0.036 1.00 51.22 H new ATOM 0 HA THR A 6 -5.645 -3.472 2.271 1.00 42.02 H new ATOM 0 HB THR A 6 -5.448 -1.015 3.357 1.00 61.32 H new ATOM 0 HG1 THR A 6 -3.100 -0.515 3.313 1.00 32.41 H new ATOM 0 HG21 THR A 6 -3.846 -1.960 4.978 1.00 63.31 H new ATOM 0 HG22 THR A 6 -5.112 -3.133 4.546 1.00 63.31 H new ATOM 0 HG23 THR A 6 -3.484 -3.282 3.843 1.00 63.31 H new ATOM 91 N LEU A 7 -7.557 -1.821 1.768 1.00 44.33 N ATOM 92 CA LEU A 7 -8.711 -1.119 1.219 1.00 52.44 C ATOM 93 C LEU A 7 -8.412 0.364 1.038 1.00 25.43 C ATOM 94 O LEU A 7 -8.885 0.991 0.090 1.00 10.51 O ATOM 95 CB LEU A 7 -9.923 -1.299 2.135 1.00 14.44 C ATOM 96 CG LEU A 7 -9.858 -0.581 3.484 1.00 40.34 C ATOM 97 CD1 LEU A 7 -10.436 0.821 3.370 1.00 30.22 C ATOM 98 CD2 LEU A 7 -10.595 -1.380 4.549 1.00 20.14 C ATOM 0 H LEU A 7 -7.749 -2.345 2.622 1.00 44.33 H new ATOM 0 HA LEU A 7 -8.934 -1.546 0.241 1.00 52.44 H new ATOM 0 HB2 LEU A 7 -10.809 -0.952 1.604 1.00 14.44 H new ATOM 0 HB3 LEU A 7 -10.059 -2.365 2.319 1.00 14.44 H new ATOM 0 HG LEU A 7 -8.812 -0.497 3.780 1.00 40.34 H new ATOM 0 HD11 LEU A 7 -10.382 1.317 4.339 1.00 30.22 H new ATOM 0 HD12 LEU A 7 -9.865 1.392 2.638 1.00 30.22 H new ATOM 0 HD13 LEU A 7 -11.477 0.761 3.051 1.00 30.22 H new ATOM 0 HD21 LEU A 7 -10.539 -0.854 5.502 1.00 20.14 H new ATOM 0 HD22 LEU A 7 -11.640 -1.495 4.260 1.00 20.14 H new ATOM 0 HD23 LEU A 7 -10.136 -2.363 4.649 1.00 20.14 H new ATOM 110 N GLN A 8 -7.622 0.919 1.951 1.00 23.04 N ATOM 111 CA GLN A 8 -7.258 2.330 1.890 1.00 50.03 C ATOM 112 C GLN A 8 -6.347 2.606 0.698 1.00 72.41 C ATOM 113 O GLN A 8 -6.282 3.731 0.202 1.00 61.30 O ATOM 114 CB GLN A 8 -6.565 2.756 3.186 1.00 73.41 C ATOM 115 CG GLN A 8 -7.416 2.543 4.429 1.00 4.12 C ATOM 116 CD GLN A 8 -6.668 2.861 5.709 1.00 2.52 C ATOM 117 OE1 GLN A 8 -6.045 1.986 6.311 1.00 55.31 O ATOM 118 NE2 GLN A 8 -6.724 4.119 6.131 1.00 14.04 N ATOM 0 H GLN A 8 -7.222 0.414 2.741 1.00 23.04 H new ATOM 0 HA GLN A 8 -8.172 2.910 1.767 1.00 50.03 H new ATOM 0 HB2 GLN A 8 -5.635 2.197 3.292 1.00 73.41 H new ATOM 0 HB3 GLN A 8 -6.297 3.810 3.115 1.00 73.41 H new ATOM 0 HG2 GLN A 8 -8.306 3.169 4.367 1.00 4.12 H new ATOM 0 HG3 GLN A 8 -7.756 1.508 4.459 1.00 4.12 H new ATOM 0 HE21 GLN A 8 -7.252 4.812 5.601 1.00 14.04 H new ATOM 0 HE22 GLN A 8 -6.239 4.392 6.985 1.00 14.04 H new ATOM 127 N SER A 9 -5.646 1.573 0.244 1.00 4.14 N ATOM 128 CA SER A 9 -4.735 1.706 -0.887 1.00 70.12 C ATOM 129 C SER A 9 -3.571 2.628 -0.542 1.00 65.32 C ATOM 130 O SER A 9 -3.198 3.499 -1.329 1.00 64.51 O ATOM 131 CB SER A 9 -5.481 2.244 -2.110 1.00 74.33 C ATOM 132 OG SER A 9 -4.841 1.852 -3.312 1.00 20.32 O ATOM 0 H SER A 9 -5.691 0.635 0.641 1.00 4.14 H new ATOM 0 HA SER A 9 -4.337 0.718 -1.118 1.00 70.12 H new ATOM 0 HB2 SER A 9 -6.507 1.877 -2.104 1.00 74.33 H new ATOM 0 HB3 SER A 9 -5.532 3.332 -2.059 1.00 74.33 H new ATOM 0 HG SER A 9 -5.338 2.207 -4.078 1.00 20.32 H new ATOM 138 N CYS A 10 -2.998 2.431 0.642 1.00 43.23 N ATOM 139 CA CYS A 10 -1.875 3.243 1.094 1.00 33.33 C ATOM 140 C CYS A 10 -0.683 3.097 0.153 1.00 42.54 C ATOM 141 O CYS A 10 -0.518 2.067 -0.502 1.00 11.12 O ATOM 142 CB CYS A 10 -1.470 2.844 2.514 1.00 63.32 C ATOM 143 SG CYS A 10 -1.193 1.056 2.734 1.00 23.33 S ATOM 0 H CYS A 10 -3.294 1.715 1.306 1.00 43.23 H new ATOM 0 HA CYS A 10 -2.190 4.287 1.092 1.00 33.33 H new ATOM 0 HB2 CYS A 10 -0.559 3.378 2.784 1.00 63.32 H new ATOM 0 HB3 CYS A 10 -2.247 3.168 3.207 1.00 63.32 H new ATOM 148 N PHE A 11 0.144 4.134 0.090 1.00 64.20 N ATOM 149 CA PHE A 11 1.322 4.122 -0.772 1.00 14.34 C ATOM 150 C PHE A 11 2.353 3.117 -0.269 1.00 2.44 C ATOM 151 O PHE A 11 2.385 2.758 0.908 1.00 53.02 O ATOM 152 CB PHE A 11 1.943 5.518 -0.840 1.00 1.14 C ATOM 153 CG PHE A 11 1.187 6.469 -1.723 1.00 44.20 C ATOM 154 CD1 PHE A 11 -0.106 6.850 -1.406 1.00 15.32 C ATOM 155 CD2 PHE A 11 1.771 6.982 -2.871 1.00 12.50 C ATOM 156 CE1 PHE A 11 -0.805 7.724 -2.218 1.00 22.22 C ATOM 157 CE2 PHE A 11 1.077 7.857 -3.686 1.00 54.01 C ATOM 158 CZ PHE A 11 -0.212 8.229 -3.358 1.00 45.24 C ATOM 0 H PHE A 11 0.022 4.994 0.625 1.00 64.20 H new ATOM 0 HA PHE A 11 1.008 3.823 -1.772 1.00 14.34 H new ATOM 0 HB2 PHE A 11 1.995 5.933 0.167 1.00 1.14 H new ATOM 0 HB3 PHE A 11 2.967 5.434 -1.203 1.00 1.14 H new ATOM 0 HD1 PHE A 11 -0.574 6.460 -0.514 1.00 15.32 H new ATOM 0 HD2 PHE A 11 2.779 6.695 -3.131 1.00 12.50 H new ATOM 0 HE1 PHE A 11 -1.814 8.011 -1.961 1.00 22.22 H new ATOM 0 HE2 PHE A 11 1.542 8.249 -4.578 1.00 54.01 H new ATOM 0 HZ PHE A 11 -0.755 8.914 -3.992 1.00 45.24 H new ATOM 168 N PRO A 12 3.219 2.652 -1.182 1.00 55.20 N ATOM 169 CA PRO A 12 4.268 1.682 -0.855 1.00 1.11 C ATOM 170 C PRO A 12 5.363 2.284 0.018 1.00 21.51 C ATOM 171 O PRO A 12 5.676 3.470 -0.091 1.00 2.14 O ATOM 172 CB PRO A 12 4.830 1.293 -2.225 1.00 63.40 C ATOM 173 CG PRO A 12 4.537 2.462 -3.100 1.00 50.33 C ATOM 174 CD PRO A 12 3.239 3.037 -2.603 1.00 64.11 C ATOM 0 HA PRO A 12 3.880 0.839 -0.283 1.00 1.11 H new ATOM 0 HB2 PRO A 12 5.901 1.096 -2.172 1.00 63.40 H new ATOM 0 HB3 PRO A 12 4.358 0.387 -2.604 1.00 63.40 H new ATOM 0 HG2 PRO A 12 5.337 3.200 -3.046 1.00 50.33 H new ATOM 0 HG3 PRO A 12 4.455 2.157 -4.143 1.00 50.33 H new ATOM 0 HD2 PRO A 12 3.205 4.119 -2.727 1.00 64.11 H new ATOM 0 HD3 PRO A 12 2.385 2.628 -3.143 1.00 64.11 H new ATOM 182 N ASP A 13 5.942 1.461 0.885 1.00 73.10 N ATOM 183 CA ASP A 13 7.004 1.913 1.777 1.00 13.50 C ATOM 184 C ASP A 13 8.154 0.912 1.803 1.00 22.21 C ATOM 185 O ASP A 13 8.026 -0.182 2.354 1.00 42.55 O ATOM 186 CB ASP A 13 6.458 2.118 3.191 1.00 12.32 C ATOM 187 CG ASP A 13 5.615 0.949 3.661 1.00 64.40 C ATOM 188 OD1 ASP A 13 4.413 0.911 3.325 1.00 63.32 O ATOM 189 OD2 ASP A 13 6.158 0.072 4.365 1.00 74.30 O ATOM 0 H ASP A 13 5.694 0.477 0.989 1.00 73.10 H new ATOM 0 HA ASP A 13 7.382 2.863 1.400 1.00 13.50 H new ATOM 0 HB2 ASP A 13 7.289 2.263 3.881 1.00 12.32 H new ATOM 0 HB3 ASP A 13 5.859 3.028 3.218 1.00 12.32 H new