USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 Set 1.1: A 6 THR OG1 : rot -84:sc= 1.27 USER MOD Set 1.2: A 8 SER OG : rot 180:sc= 0.0376 USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0198 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -5.414 3.329 -0.768 1.00 73.53 N ATOM 9 CA HIS A 2 -4.942 3.038 -2.116 1.00 1.43 C ATOM 10 C HIS A 2 -3.643 2.238 -2.075 1.00 51.35 C ATOM 11 O HIS A 2 -3.241 1.740 -1.024 1.00 13.53 O ATOM 12 CB HIS A 2 -4.733 4.334 -2.899 1.00 52.25 C ATOM 13 CG HIS A 2 -5.381 4.330 -4.248 1.00 24.21 C ATOM 14 ND1 HIS A 2 -4.666 4.302 -5.427 1.00 73.34 N ATOM 15 CD2 HIS A 2 -6.688 4.349 -4.603 1.00 2.34 C ATOM 16 CE1 HIS A 2 -5.504 4.307 -6.449 1.00 13.53 C ATOM 17 NE2 HIS A 2 -6.737 4.333 -5.976 1.00 73.41 N ATOM 0 HA HIS A 2 -5.702 2.439 -2.619 1.00 1.43 H new ATOM 0 HB2 HIS A 2 -5.128 5.167 -2.318 1.00 52.25 H new ATOM 0 HB3 HIS A 2 -3.664 4.508 -3.019 1.00 52.25 H new ATOM 0 HD2 HIS A 2 -7.534 4.372 -3.932 1.00 2.34 H new ATOM 0 HE1 HIS A 2 -5.228 4.292 -7.493 1.00 13.53 H new ATOM 0 HE2 HIS A 2 -7.588 4.340 -6.539 1.00 73.41 H new ATOM 25 N CYS A 3 -2.990 2.121 -3.227 1.00 14.31 N ATOM 26 CA CYS A 3 -1.737 1.382 -3.324 1.00 14.43 C ATOM 27 C CYS A 3 -0.546 2.335 -3.369 1.00 51.52 C ATOM 28 O CYS A 3 -0.332 3.030 -4.362 1.00 43.54 O ATOM 29 CB CYS A 3 -1.740 0.493 -4.569 1.00 31.04 C ATOM 30 SG CYS A 3 -3.253 -0.502 -4.768 1.00 63.13 S ATOM 0 H CYS A 3 -3.308 2.529 -4.106 1.00 14.31 H new ATOM 0 HA CYS A 3 -1.645 0.754 -2.438 1.00 14.43 H new ATOM 0 HB2 CYS A 3 -1.612 1.121 -5.451 1.00 31.04 H new ATOM 0 HB3 CYS A 3 -0.881 -0.176 -4.527 1.00 31.04 H new ATOM 35 N ILE A 4 0.225 2.360 -2.287 1.00 72.35 N ATOM 36 CA ILE A 4 1.395 3.227 -2.203 1.00 23.15 C ATOM 37 C ILE A 4 2.638 2.435 -1.809 1.00 30.24 C ATOM 38 O ILE A 4 2.556 1.339 -1.255 1.00 33.33 O ATOM 39 CB ILE A 4 1.181 4.364 -1.188 1.00 20.51 C ATOM 40 CG1 ILE A 4 0.315 3.882 -0.023 1.00 72.24 C ATOM 41 CG2 ILE A 4 0.543 5.567 -1.867 1.00 22.42 C ATOM 42 CD1 ILE A 4 0.909 2.710 0.726 1.00 21.33 C ATOM 0 H ILE A 4 0.061 1.791 -1.457 1.00 72.35 H new ATOM 0 HA ILE A 4 1.541 3.658 -3.193 1.00 23.15 H new ATOM 0 HB ILE A 4 2.151 4.666 -0.794 1.00 20.51 H new ATOM 0 HG12 ILE A 4 0.163 4.708 0.672 1.00 72.24 H new ATOM 0 HG13 ILE A 4 -0.667 3.600 -0.403 1.00 72.24 H new ATOM 0 HG21 ILE A 4 0.398 6.363 -1.136 1.00 22.42 H new ATOM 0 HG22 ILE A 4 1.194 5.922 -2.666 1.00 22.42 H new ATOM 0 HG23 ILE A 4 -0.421 5.279 -2.286 1.00 22.42 H new ATOM 0 HD11 ILE A 4 0.242 2.421 1.538 1.00 21.33 H new ATOM 0 HD12 ILE A 4 1.036 1.869 0.044 1.00 21.33 H new ATOM 0 HD13 ILE A 4 1.878 2.994 1.136 1.00 21.33 H new ATOM 54 N PRO A 5 3.817 3.004 -2.100 1.00 15.43 N ATOM 55 CA PRO A 5 5.100 2.370 -1.782 1.00 73.21 C ATOM 56 C PRO A 5 5.374 2.335 -0.282 1.00 54.15 C ATOM 57 O PRO A 5 4.897 3.189 0.467 1.00 14.41 O ATOM 58 CB PRO A 5 6.122 3.262 -2.491 1.00 3.13 C ATOM 59 CG PRO A 5 5.457 4.591 -2.595 1.00 71.31 C ATOM 60 CD PRO A 5 3.989 4.309 -2.759 1.00 1.44 C ATOM 0 HA PRO A 5 5.129 1.328 -2.101 1.00 73.21 H new ATOM 0 HB2 PRO A 5 7.051 3.327 -1.924 1.00 3.13 H new ATOM 0 HB3 PRO A 5 6.376 2.868 -3.475 1.00 3.13 H new ATOM 0 HG2 PRO A 5 5.642 5.190 -1.704 1.00 71.31 H new ATOM 0 HG3 PRO A 5 5.843 5.155 -3.444 1.00 71.31 H new ATOM 0 HD2 PRO A 5 3.377 5.080 -2.290 1.00 1.44 H new ATOM 0 HD3 PRO A 5 3.702 4.269 -3.810 1.00 1.44 H new ATOM 68 N THR A 6 6.147 1.345 0.152 1.00 1.24 N ATOM 69 CA THR A 6 6.485 1.199 1.562 1.00 12.25 C ATOM 70 C THR A 6 7.910 0.686 1.737 1.00 24.53 C ATOM 71 O THR A 6 8.607 0.413 0.759 1.00 41.03 O ATOM 72 CB THR A 6 5.514 0.238 2.276 1.00 65.21 C ATOM 73 OG1 THR A 6 5.842 -1.118 1.952 1.00 73.55 O ATOM 74 CG2 THR A 6 4.075 0.527 1.875 1.00 51.31 C ATOM 0 H THR A 6 6.551 0.631 -0.454 1.00 1.24 H new ATOM 0 HA THR A 6 6.401 2.189 2.011 1.00 12.25 H new ATOM 0 HB THR A 6 5.612 0.389 3.351 1.00 65.21 H new ATOM 0 HG1 THR A 6 5.421 -1.362 1.102 1.00 73.55 H new ATOM 0 HG21 THR A 6 3.408 -0.163 2.391 1.00 51.31 H new ATOM 0 HG22 THR A 6 3.820 1.551 2.148 1.00 51.31 H new ATOM 0 HG23 THR A 6 3.965 0.401 0.798 1.00 51.31 H new ATOM 82 N THR A 7 8.337 0.556 2.988 1.00 11.55 N ATOM 83 CA THR A 7 9.680 0.076 3.291 1.00 3.04 C ATOM 84 C THR A 7 9.943 -1.273 2.630 1.00 53.42 C ATOM 85 O THR A 7 11.068 -1.565 2.224 1.00 5.24 O ATOM 86 CB THR A 7 9.900 -0.058 4.810 1.00 0.03 C ATOM 87 OG1 THR A 7 8.701 -0.527 5.439 1.00 73.23 O ATOM 88 CG2 THR A 7 10.309 1.275 5.416 1.00 54.22 C ATOM 0 H THR A 7 7.773 0.776 3.809 1.00 11.55 H new ATOM 0 HA THR A 7 10.377 0.815 2.895 1.00 3.04 H new ATOM 0 HB THR A 7 10.702 -0.777 4.978 1.00 0.03 H new ATOM 0 HG1 THR A 7 8.849 -0.611 6.404 1.00 73.23 H new ATOM 0 HG21 THR A 7 10.459 1.156 6.489 1.00 54.22 H new ATOM 0 HG22 THR A 7 11.237 1.615 4.956 1.00 54.22 H new ATOM 0 HG23 THR A 7 9.525 2.011 5.238 1.00 54.22 H new ATOM 96 N SER A 8 8.901 -2.089 2.525 1.00 13.14 N ATOM 97 CA SER A 8 9.020 -3.409 1.916 1.00 53.40 C ATOM 98 C SER A 8 8.710 -3.348 0.424 1.00 70.21 C ATOM 99 O SER A 8 9.144 -4.204 -0.347 1.00 23.54 O ATOM 100 CB SER A 8 8.079 -4.400 2.604 1.00 62.02 C ATOM 101 OG SER A 8 6.854 -3.780 2.953 1.00 32.23 O ATOM 0 H SER A 8 7.963 -1.860 2.854 1.00 13.14 H new ATOM 0 HA SER A 8 10.048 -3.749 2.043 1.00 53.40 H new ATOM 0 HB2 SER A 8 7.887 -5.244 1.942 1.00 62.02 H new ATOM 0 HB3 SER A 8 8.557 -4.799 3.499 1.00 62.02 H new ATOM 0 HG SER A 8 6.269 -4.434 3.390 1.00 32.23 H new ATOM 107 N GLY A 9 7.956 -2.329 0.023 1.00 33.15 N ATOM 108 CA GLY A 9 7.599 -2.174 -1.375 1.00 4.52 C ATOM 109 C GLY A 9 6.186 -1.660 -1.560 1.00 71.22 C ATOM 110 O GLY A 9 5.536 -1.212 -0.614 1.00 4.41 O ATOM 0 H GLY A 9 7.586 -1.608 0.642 1.00 33.15 H new ATOM 0 HA2 GLY A 9 8.298 -1.486 -1.851 1.00 4.52 H new ATOM 0 HA3 GLY A 9 7.702 -3.134 -1.881 1.00 4.52 H new ATOM 114 N PRO A 10 5.688 -1.719 -2.804 1.00 35.13 N ATOM 115 CA PRO A 10 4.337 -1.259 -3.138 1.00 21.45 C ATOM 116 C PRO A 10 3.256 -2.163 -2.558 1.00 34.15 C ATOM 117 O PRO A 10 3.145 -3.332 -2.930 1.00 31.22 O ATOM 118 CB PRO A 10 4.313 -1.312 -4.668 1.00 23.13 C ATOM 119 CG PRO A 10 5.332 -2.337 -5.027 1.00 4.24 C ATOM 120 CD PRO A 10 6.405 -2.241 -3.979 1.00 73.15 C ATOM 0 HA PRO A 10 4.131 -0.270 -2.728 1.00 21.45 H new ATOM 0 HB2 PRO A 10 3.326 -1.588 -5.039 1.00 23.13 H new ATOM 0 HB3 PRO A 10 4.557 -0.342 -5.102 1.00 23.13 H new ATOM 0 HG2 PRO A 10 4.892 -3.334 -5.045 1.00 4.24 H new ATOM 0 HG3 PRO A 10 5.740 -2.150 -6.021 1.00 4.24 H new ATOM 0 HD2 PRO A 10 6.856 -3.212 -3.776 1.00 73.15 H new ATOM 0 HD3 PRO A 10 7.210 -1.574 -4.288 1.00 73.15 H new ATOM 128 N ILE A 11 2.460 -1.616 -1.644 1.00 3.00 N ATOM 129 CA ILE A 11 1.387 -2.375 -1.014 1.00 74.10 C ATOM 130 C ILE A 11 0.026 -1.761 -1.323 1.00 1.45 C ATOM 131 O ILE A 11 -0.133 -0.540 -1.320 1.00 4.21 O ATOM 132 CB ILE A 11 1.570 -2.446 0.513 1.00 72.12 C ATOM 133 CG1 ILE A 11 0.574 -3.433 1.124 1.00 5.35 C ATOM 134 CG2 ILE A 11 1.402 -1.066 1.132 1.00 14.12 C ATOM 135 CD1 ILE A 11 0.918 -3.844 2.538 1.00 43.15 C ATOM 0 H ILE A 11 2.538 -0.651 -1.324 1.00 3.00 H new ATOM 0 HA ILE A 11 1.430 -3.384 -1.424 1.00 74.10 H new ATOM 0 HB ILE A 11 2.579 -2.799 0.726 1.00 72.12 H new ATOM 0 HG12 ILE A 11 -0.420 -2.985 1.116 1.00 5.35 H new ATOM 0 HG13 ILE A 11 0.527 -4.323 0.497 1.00 5.35 H new ATOM 0 HG21 ILE A 11 1.534 -1.133 2.212 1.00 14.12 H new ATOM 0 HG22 ILE A 11 2.147 -0.388 0.717 1.00 14.12 H new ATOM 0 HG23 ILE A 11 0.404 -0.687 0.912 1.00 14.12 H new ATOM 0 HD11 ILE A 11 0.168 -4.544 2.906 1.00 43.15 H new ATOM 0 HD12 ILE A 11 1.898 -4.322 2.550 1.00 43.15 H new ATOM 0 HD13 ILE A 11 0.936 -2.962 3.179 1.00 43.15 H new ATOM 147 N CYS A 12 -0.956 -2.617 -1.589 1.00 64.53 N ATOM 148 CA CYS A 12 -2.305 -2.161 -1.900 1.00 53.23 C ATOM 149 C CYS A 12 -3.192 -2.203 -0.659 1.00 74.31 C ATOM 150 O CYS A 12 -3.646 -3.269 -0.241 1.00 23.22 O ATOM 151 CB CYS A 12 -2.916 -3.024 -3.005 1.00 72.42 C ATOM 152 SG CYS A 12 -2.508 -2.469 -4.692 1.00 53.15 S ATOM 0 H CYS A 12 -0.842 -3.631 -1.595 1.00 64.53 H new ATOM 0 HA CYS A 12 -2.242 -1.130 -2.247 1.00 53.23 H new ATOM 0 HB2 CYS A 12 -2.575 -4.052 -2.879 1.00 72.42 H new ATOM 0 HB3 CYS A 12 -4.000 -3.031 -2.888 1.00 72.42 H new ATOM 157 N LEU A 13 -3.435 -1.036 -0.072 1.00 72.53 N ATOM 158 CA LEU A 13 -4.269 -0.937 1.121 1.00 50.53 C ATOM 159 C LEU A 13 -5.749 -0.930 0.752 1.00 54.14 C ATOM 160 O LEU A 13 -6.149 -0.318 -0.238 1.00 60.21 O ATOM 161 CB LEU A 13 -3.920 0.328 1.908 1.00 23.54 C ATOM 162 CG LEU A 13 -2.814 0.185 2.953 1.00 34.21 C ATOM 163 CD1 LEU A 13 -2.535 1.523 3.620 1.00 11.12 C ATOM 164 CD2 LEU A 13 -3.194 -0.861 3.991 1.00 1.41 C ATOM 0 H LEU A 13 -3.066 -0.145 -0.403 1.00 72.53 H new ATOM 0 HA LEU A 13 -4.074 -1.810 1.744 1.00 50.53 H new ATOM 0 HB2 LEU A 13 -3.625 1.102 1.200 1.00 23.54 H new ATOM 0 HB3 LEU A 13 -4.822 0.681 2.409 1.00 23.54 H new ATOM 0 HG LEU A 13 -1.905 -0.144 2.450 1.00 34.21 H new ATOM 0 HD11 LEU A 13 -1.745 1.402 4.361 1.00 11.12 H new ATOM 0 HD12 LEU A 13 -2.219 2.246 2.868 1.00 11.12 H new ATOM 0 HD13 LEU A 13 -3.440 1.881 4.110 1.00 11.12 H new ATOM 0 HD21 LEU A 13 -2.395 -0.950 4.727 1.00 1.41 H new ATOM 0 HD22 LEU A 13 -4.115 -0.561 4.490 1.00 1.41 H new ATOM 0 HD23 LEU A 13 -3.344 -1.823 3.500 1.00 1.41 H new ATOM 176 N ARG A 14 -6.557 -1.612 1.558 1.00 31.11 N ATOM 177 CA ARG A 14 -7.993 -1.682 1.317 1.00 12.32 C ATOM 178 C ARG A 14 -8.733 -0.621 2.125 1.00 52.51 C ATOM 179 O ARG A 14 -9.918 -0.768 2.425 1.00 22.43 O ATOM 180 CB ARG A 14 -8.524 -3.073 1.674 1.00 53.05 C ATOM 181 CG ARG A 14 -7.883 -4.194 0.873 1.00 45.25 C ATOM 182 CD ARG A 14 -8.018 -3.958 -0.623 1.00 62.42 C ATOM 183 NE ARG A 14 -9.416 -3.901 -1.044 1.00 51.22 N ATOM 184 CZ ARG A 14 -9.798 -3.816 -2.312 1.00 63.41 C ATOM 185 NH1 ARG A 14 -8.893 -3.778 -3.281 1.00 13.13 N ATOM 186 NH2 ARG A 14 -11.090 -3.770 -2.616 1.00 70.14 N ATOM 0 H ARG A 14 -6.242 -2.123 2.382 1.00 31.11 H new ATOM 0 HA ARG A 14 -8.168 -1.494 0.258 1.00 12.32 H new ATOM 0 HB2 ARG A 14 -8.357 -3.255 2.736 1.00 53.05 H new ATOM 0 HB3 ARG A 14 -9.602 -3.093 1.513 1.00 53.05 H new ATOM 0 HG2 ARG A 14 -6.828 -4.273 1.136 1.00 45.25 H new ATOM 0 HG3 ARG A 14 -8.349 -5.143 1.136 1.00 45.25 H new ATOM 0 HD2 ARG A 14 -7.521 -3.025 -0.889 1.00 62.42 H new ATOM 0 HD3 ARG A 14 -7.509 -4.756 -1.163 1.00 62.42 H new ATOM 0 HE ARG A 14 -10.138 -3.928 -0.324 1.00 51.22 H new ATOM 0 HH11 ARG A 14 -7.900 -3.814 -3.053 1.00 13.13 H new ATOM 0 HH12 ARG A 14 -9.191 -3.713 -4.254 1.00 13.13 H new ATOM 0 HH21 ARG A 14 -11.790 -3.800 -1.875 1.00 70.14 H new ATOM 0 HH22 ARG A 14 -11.383 -3.705 -3.591 1.00 70.14 H new ATOM 200 N ASP A 15 -8.026 0.448 2.475 1.00 3.11 N ATOM 201 CA ASP A 15 -8.615 1.535 3.248 1.00 33.25 C ATOM 202 C ASP A 15 -8.095 2.887 2.769 1.00 33.22 C ATOM 203 O ASP A 15 -8.114 3.869 3.512 1.00 22.21 O ATOM 204 CB ASP A 15 -8.310 1.356 4.736 1.00 41.52 C ATOM 205 CG ASP A 15 -9.380 1.958 5.624 1.00 62.23 C ATOM 206 OD1 ASP A 15 -9.881 3.052 5.290 1.00 72.24 O ATOM 207 OD2 ASP A 15 -9.717 1.335 6.652 1.00 61.30 O ATOM 0 H ASP A 15 -7.044 0.585 2.236 1.00 3.11 H new ATOM 0 HA ASP A 15 -9.695 1.508 3.101 1.00 33.25 H new ATOM 0 HB2 ASP A 15 -8.213 0.293 4.958 1.00 41.52 H new ATOM 0 HB3 ASP A 15 -7.350 1.818 4.965 1.00 41.52 H new