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= 0.00199 USER MOD Single : A 2 HIS : no HD1:sc= -0.129 X(o=-0.13,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0251 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -5.406 3.335 -0.767 1.00 15.13 N ATOM 9 CA HIS A 2 -4.937 3.047 -2.117 1.00 60.12 C ATOM 10 C HIS A 2 -3.638 2.246 -2.082 1.00 22.32 C ATOM 11 O HIS A 2 -3.236 1.742 -1.034 1.00 52.14 O ATOM 12 CB HIS A 2 -4.726 4.347 -2.894 1.00 35.42 C ATOM 13 CG HIS A 2 -5.387 4.355 -4.239 1.00 14.51 C ATOM 14 ND1 HIS A 2 -5.905 5.495 -4.816 1.00 52.41 N ATOM 15 CD2 HIS A 2 -5.610 3.353 -5.121 1.00 12.20 C ATOM 16 CE1 HIS A 2 -6.420 5.194 -5.995 1.00 33.11 C ATOM 17 NE2 HIS A 2 -6.254 3.901 -6.204 1.00 12.44 N ATOM 0 HA HIS A 2 -5.698 2.450 -2.620 1.00 60.12 H new ATOM 0 HB2 HIS A 2 -5.110 5.179 -2.304 1.00 35.42 H new ATOM 0 HB3 HIS A 2 -3.657 4.514 -3.023 1.00 35.42 H new ATOM 0 HD2 HIS A 2 -5.333 2.316 -4.997 1.00 12.20 H new ATOM 0 HE1 HIS A 2 -6.896 5.888 -6.672 1.00 33.11 H new ATOM 0 HE2 HIS A 2 -6.555 3.391 -7.035 1.00 12.44 H new ATOM 25 N CYS A 3 -2.988 2.132 -3.236 1.00 32.11 N ATOM 26 CA CYS A 3 -1.736 1.392 -3.338 1.00 23.45 C ATOM 27 C CYS A 3 -0.545 2.343 -3.382 1.00 44.32 C ATOM 28 O CYS A 3 -0.329 3.040 -4.375 1.00 60.51 O ATOM 29 CB CYS A 3 -1.744 0.508 -4.588 1.00 53.55 C ATOM 30 SG CYS A 3 -3.248 -0.503 -4.774 1.00 72.03 S ATOM 0 H CYS A 3 -3.308 2.543 -4.113 1.00 32.11 H new ATOM 0 HA CYS A 3 -1.642 0.761 -2.454 1.00 23.45 H new ATOM 0 HB2 CYS A 3 -1.633 1.141 -5.468 1.00 53.55 H new ATOM 0 HB3 CYS A 3 -0.877 -0.152 -4.559 1.00 53.55 H new ATOM 35 N ILE A 4 0.228 2.366 -2.301 1.00 21.33 N ATOM 36 CA ILE A 4 1.399 3.230 -2.217 1.00 15.13 C ATOM 37 C ILE A 4 2.640 2.437 -1.819 1.00 34.43 C ATOM 38 O ILE A 4 2.554 1.341 -1.263 1.00 62.22 O ATOM 39 CB ILE A 4 1.186 4.370 -1.204 1.00 32.33 C ATOM 40 CG1 ILE A 4 0.316 3.890 -0.039 1.00 62.15 C ATOM 41 CG2 ILE A 4 0.550 5.572 -1.886 1.00 33.53 C ATOM 42 CD1 ILE A 4 0.906 2.718 0.712 1.00 51.41 C ATOM 0 H ILE A 4 0.064 1.796 -1.471 1.00 21.33 H new ATOM 0 HA ILE A 4 1.547 3.658 -3.208 1.00 15.13 H new ATOM 0 HB ILE A 4 2.156 4.672 -0.809 1.00 32.33 H new ATOM 0 HG12 ILE A 4 0.164 4.717 0.655 1.00 62.15 H new ATOM 0 HG13 ILE A 4 -0.666 3.610 -0.421 1.00 62.15 H new ATOM 0 HG21 ILE A 4 0.406 6.370 -1.157 1.00 33.53 H new ATOM 0 HG22 ILE A 4 1.202 5.924 -2.685 1.00 33.53 H new ATOM 0 HG23 ILE A 4 -0.414 5.285 -2.305 1.00 33.53 H new ATOM 0 HD11 ILE A 4 0.237 2.431 1.523 1.00 51.41 H new ATOM 0 HD12 ILE A 4 1.032 1.876 0.031 1.00 51.41 H new ATOM 0 HD13 ILE A 4 1.875 3.000 1.124 1.00 51.41 H new ATOM 54 N PRO A 5 3.820 3.003 -2.108 1.00 1.11 N ATOM 55 CA PRO A 5 5.102 2.367 -1.787 1.00 71.31 C ATOM 56 C PRO A 5 5.373 2.335 -0.286 1.00 21.14 C ATOM 57 O PRO A 5 4.896 3.190 0.460 1.00 41.31 O ATOM 58 CB PRO A 5 6.126 3.256 -2.496 1.00 23.22 C ATOM 59 CG PRO A 5 5.464 4.587 -2.602 1.00 3.23 C ATOM 60 CD PRO A 5 3.997 4.306 -2.769 1.00 25.53 C ATOM 0 HA PRO A 5 5.131 1.324 -2.104 1.00 71.31 H new ATOM 0 HB2 PRO A 5 7.055 3.320 -1.929 1.00 23.22 H new ATOM 0 HB3 PRO A 5 6.380 2.861 -3.480 1.00 23.22 H new ATOM 0 HG2 PRO A 5 5.648 5.187 -1.710 1.00 3.23 H new ATOM 0 HG3 PRO A 5 5.853 5.150 -3.450 1.00 3.23 H new ATOM 0 HD2 PRO A 5 3.385 5.079 -2.304 1.00 25.53 H new ATOM 0 HD3 PRO A 5 3.713 4.265 -3.821 1.00 25.53 H new ATOM 68 N THR A 6 6.143 1.342 0.150 1.00 62.10 N ATOM 69 CA THR A 6 6.477 1.198 1.561 1.00 73.31 C ATOM 70 C THR A 6 7.902 0.687 1.739 1.00 4.43 C ATOM 71 O THR A 6 8.600 0.411 0.763 1.00 40.22 O ATOM 72 CB THR A 6 5.506 0.238 2.273 1.00 15.04 C ATOM 73 OG1 THR A 6 5.834 -1.118 1.952 1.00 52.33 O ATOM 74 CG2 THR A 6 4.068 0.525 1.870 1.00 64.42 C ATOM 0 H THR A 6 6.547 0.626 -0.454 1.00 62.10 H new ATOM 0 HA THR A 6 6.391 2.188 2.009 1.00 73.31 H new ATOM 0 HB THR A 6 5.603 0.391 3.348 1.00 15.04 H new ATOM 0 HG1 THR A 6 5.414 -1.364 1.102 1.00 52.33 H new ATOM 0 HG21 THR A 6 3.401 -0.166 2.386 1.00 64.42 H new ATOM 0 HG22 THR A 6 3.811 1.549 2.142 1.00 64.42 H new ATOM 0 HG23 THR A 6 3.960 0.398 0.793 1.00 64.42 H new ATOM 82 N THR A 7 8.328 0.560 2.992 1.00 63.23 N ATOM 83 CA THR A 7 9.670 0.083 3.298 1.00 14.54 C ATOM 84 C THR A 7 9.936 -1.268 2.642 1.00 72.31 C ATOM 85 O THR A 7 11.062 -1.564 2.242 1.00 41.15 O ATOM 86 CB THR A 7 9.888 -0.048 4.818 1.00 61.04 C ATOM 87 OG1 THR A 7 8.680 -0.483 5.451 1.00 23.43 O ATOM 88 CG2 THR A 7 10.329 1.280 5.416 1.00 5.12 C ATOM 0 H THR A 7 7.762 0.781 3.811 1.00 63.23 H new ATOM 0 HA THR A 7 10.365 0.822 2.900 1.00 14.54 H new ATOM 0 HB THR A 7 10.672 -0.785 4.988 1.00 61.04 H new ATOM 0 HG1 THR A 7 8.828 -0.565 6.416 1.00 23.43 H new ATOM 0 HG21 THR A 7 10.477 1.164 6.490 1.00 5.12 H new ATOM 0 HG22 THR A 7 11.264 1.595 4.953 1.00 5.12 H new ATOM 0 HG23 THR A 7 9.562 2.033 5.235 1.00 5.12 H new ATOM 96 N SER A 8 8.892 -2.084 2.532 1.00 62.43 N ATOM 97 CA SER A 8 9.013 -3.404 1.926 1.00 1.32 C ATOM 98 C SER A 8 8.706 -3.347 0.433 1.00 2.13 C ATOM 99 O SER A 8 9.143 -4.203 -0.336 1.00 33.31 O ATOM 100 CB SER A 8 8.071 -4.393 2.615 1.00 71.24 C ATOM 101 OG SER A 8 6.749 -3.886 2.669 1.00 54.04 O ATOM 0 H SER A 8 7.952 -1.853 2.855 1.00 62.43 H new ATOM 0 HA SER A 8 10.041 -3.743 2.055 1.00 1.32 H new ATOM 0 HB2 SER A 8 8.078 -5.341 2.078 1.00 71.24 H new ATOM 0 HB3 SER A 8 8.427 -4.596 3.625 1.00 71.24 H new ATOM 0 HG SER A 8 6.167 -4.538 3.113 1.00 54.04 H new ATOM 107 N GLY A 9 7.949 -2.331 0.029 1.00 60.55 N ATOM 108 CA GLY A 9 7.595 -2.180 -1.370 1.00 40.34 C ATOM 109 C GLY A 9 6.182 -1.664 -1.558 1.00 51.11 C ATOM 110 O GLY A 9 5.531 -1.215 -0.614 1.00 60.15 O ATOM 0 H GLY A 9 7.575 -1.610 0.646 1.00 60.55 H new ATOM 0 HA2 GLY A 9 8.295 -1.494 -1.847 1.00 40.34 H new ATOM 0 HA3 GLY A 9 7.697 -3.141 -1.873 1.00 40.34 H new ATOM 114 N PRO A 10 5.687 -1.725 -2.803 1.00 72.42 N ATOM 115 CA PRO A 10 4.337 -1.263 -3.141 1.00 31.35 C ATOM 116 C PRO A 10 3.254 -2.166 -2.561 1.00 30.31 C ATOM 117 O PRO A 10 3.143 -3.335 -2.932 1.00 72.45 O ATOM 118 CB PRO A 10 4.316 -1.318 -4.671 1.00 61.12 C ATOM 119 CG PRO A 10 5.335 -2.345 -5.027 1.00 71.51 C ATOM 120 CD PRO A 10 6.406 -2.248 -3.977 1.00 10.41 C ATOM 0 HA PRO A 10 4.131 -0.273 -2.734 1.00 31.35 H new ATOM 0 HB2 PRO A 10 3.329 -1.593 -5.044 1.00 61.12 H new ATOM 0 HB3 PRO A 10 4.562 -0.349 -5.105 1.00 61.12 H new ATOM 0 HG2 PRO A 10 4.895 -3.342 -5.044 1.00 71.51 H new ATOM 0 HG3 PRO A 10 5.744 -2.160 -6.020 1.00 71.51 H new ATOM 0 HD2 PRO A 10 6.857 -3.219 -3.772 1.00 10.41 H new ATOM 0 HD3 PRO A 10 7.211 -1.581 -4.285 1.00 10.41 H new ATOM 128 N ILE A 11 2.457 -1.616 -1.651 1.00 35.31 N ATOM 129 CA ILE A 11 1.381 -2.373 -1.022 1.00 74.24 C ATOM 130 C ILE A 11 0.021 -1.757 -1.333 1.00 43.43 C ATOM 131 O ILE A 11 -0.134 -0.535 -1.336 1.00 71.21 O ATOM 132 CB ILE A 11 1.562 -2.444 0.506 1.00 71.02 C ATOM 133 CG1 ILE A 11 2.918 -3.064 0.852 1.00 53.24 C ATOM 134 CG2 ILE A 11 0.432 -3.243 1.136 1.00 14.41 C ATOM 135 CD1 ILE A 11 3.066 -4.494 0.383 1.00 42.51 C ATOM 0 H ILE A 11 2.536 -0.650 -1.333 1.00 35.31 H new ATOM 0 HA ILE A 11 1.423 -3.382 -1.432 1.00 74.24 H new ATOM 0 HB ILE A 11 1.533 -1.431 0.909 1.00 71.02 H new ATOM 0 HG12 ILE A 11 3.709 -2.460 0.406 1.00 53.24 H new ATOM 0 HG13 ILE A 11 3.060 -3.028 1.932 1.00 53.24 H new ATOM 0 HG21 ILE A 11 0.574 -3.284 2.216 1.00 14.41 H new ATOM 0 HG22 ILE A 11 -0.521 -2.763 0.913 1.00 14.41 H new ATOM 0 HG23 ILE A 11 0.432 -4.255 0.731 1.00 14.41 H new ATOM 0 HD11 ILE A 11 4.051 -4.868 0.662 1.00 42.51 H new ATOM 0 HD12 ILE A 11 2.298 -5.111 0.849 1.00 42.51 H new ATOM 0 HD13 ILE A 11 2.956 -4.535 -0.701 1.00 42.51 H new ATOM 147 N CYS A 12 -0.963 -2.610 -1.593 1.00 20.14 N ATOM 148 CA CYS A 12 -2.312 -2.153 -1.904 1.00 62.44 C ATOM 149 C CYS A 12 -3.202 -2.201 -0.666 1.00 30.31 C ATOM 150 O CYS A 12 -3.671 -3.268 -0.266 1.00 63.34 O ATOM 151 CB CYS A 12 -2.920 -3.008 -3.017 1.00 53.32 C ATOM 152 SG CYS A 12 -2.482 -2.461 -4.699 1.00 13.50 S ATOM 0 H CYS A 12 -0.851 -3.624 -1.595 1.00 20.14 H new ATOM 0 HA CYS A 12 -2.248 -1.119 -2.244 1.00 62.44 H new ATOM 0 HB2 CYS A 12 -2.595 -4.040 -2.886 1.00 53.32 H new ATOM 0 HB3 CYS A 12 -4.005 -3.000 -2.915 1.00 53.32 H new ATOM 157 N LEU A 13 -3.432 -1.040 -0.063 1.00 65.13 N ATOM 158 CA LEU A 13 -4.266 -0.948 1.130 1.00 45.42 C ATOM 159 C LEU A 13 -5.745 -0.943 0.761 1.00 22.23 C ATOM 160 O LEU A 13 -6.146 -0.335 -0.233 1.00 3.33 O ATOM 161 CB LEU A 13 -3.922 0.314 1.921 1.00 53.03 C ATOM 162 CG LEU A 13 -2.818 0.170 2.970 1.00 51.43 C ATOM 163 CD1 LEU A 13 -2.542 1.506 3.643 1.00 72.11 C ATOM 164 CD2 LEU A 13 -3.198 -0.881 4.003 1.00 2.42 C ATOM 0 H LEU A 13 -3.052 -0.148 -0.381 1.00 65.13 H new ATOM 0 HA LEU A 13 -4.068 -1.823 1.750 1.00 45.42 H new ATOM 0 HB2 LEU A 13 -3.626 1.091 1.216 1.00 53.03 H new ATOM 0 HB3 LEU A 13 -4.826 0.663 2.420 1.00 53.03 H new ATOM 0 HG LEU A 13 -1.907 -0.155 2.468 1.00 51.43 H new ATOM 0 HD11 LEU A 13 -1.754 1.383 4.386 1.00 72.11 H new ATOM 0 HD12 LEU A 13 -2.225 2.232 2.894 1.00 72.11 H new ATOM 0 HD13 LEU A 13 -3.449 1.861 4.132 1.00 72.11 H new ATOM 0 HD21 LEU A 13 -2.401 -0.970 4.741 1.00 2.42 H new ATOM 0 HD22 LEU A 13 -4.122 -0.585 4.500 1.00 2.42 H new ATOM 0 HD23 LEU A 13 -3.343 -1.841 3.508 1.00 2.42 H new ATOM 176 N ARG A 14 -6.554 -1.622 1.567 1.00 12.10 N ATOM 177 CA ARG A 14 -7.990 -1.695 1.326 1.00 30.11 C ATOM 178 C ARG A 14 -8.731 -0.628 2.127 1.00 31.31 C ATOM 179 O ARG A 14 -9.919 -0.771 2.420 1.00 44.12 O ATOM 180 CB ARG A 14 -8.521 -3.083 1.691 1.00 61.15 C ATOM 181 CG ARG A 14 -7.910 -4.204 0.867 1.00 22.14 C ATOM 182 CD ARG A 14 -8.082 -3.957 -0.624 1.00 15.33 C ATOM 183 NE ARG A 14 -7.594 -5.078 -1.424 1.00 63.35 N ATOM 184 CZ ARG A 14 -7.612 -5.095 -2.752 1.00 62.32 C ATOM 185 NH1 ARG A 14 -8.091 -4.058 -3.425 1.00 25.41 N ATOM 186 NH2 ARG A 14 -7.148 -6.150 -3.409 1.00 32.10 N ATOM 0 H ARG A 14 -6.239 -2.130 2.394 1.00 12.10 H new ATOM 0 HA ARG A 14 -8.164 -1.515 0.265 1.00 30.11 H new ATOM 0 HB2 ARG A 14 -8.326 -3.271 2.747 1.00 61.15 H new ATOM 0 HB3 ARG A 14 -9.603 -3.095 1.560 1.00 61.15 H new ATOM 0 HG2 ARG A 14 -6.849 -4.293 1.102 1.00 22.14 H new ATOM 0 HG3 ARG A 14 -8.377 -5.151 1.136 1.00 22.14 H new ATOM 0 HD2 ARG A 14 -9.136 -3.786 -0.844 1.00 15.33 H new ATOM 0 HD3 ARG A 14 -7.546 -3.050 -0.906 1.00 15.33 H new ATOM 0 HE ARG A 14 -7.219 -5.892 -0.936 1.00 63.35 H new ATOM 0 HH11 ARG A 14 -8.447 -3.245 -2.923 1.00 25.41 H new ATOM 0 HH12 ARG A 14 -8.104 -4.074 -4.445 1.00 25.41 H new ATOM 0 HH21 ARG A 14 -6.777 -6.949 -2.894 1.00 32.10 H new ATOM 0 HH22 ARG A 14 -7.162 -6.162 -4.429 1.00 32.10 H new ATOM 200 N ASP A 15 -8.022 0.439 2.479 1.00 3.11 N ATOM 201 CA ASP A 15 -8.612 1.530 3.246 1.00 31.32 C ATOM 202 C ASP A 15 -8.073 2.877 2.777 1.00 21.50 C ATOM 203 O ASP A 15 -8.082 3.855 3.526 1.00 64.22 O ATOM 204 CB ASP A 15 -8.328 1.345 4.737 1.00 55.04 C ATOM 205 CG ASP A 15 -8.983 0.099 5.301 1.00 73.10 C ATOM 206 OD1 ASP A 15 -10.163 0.179 5.702 1.00 10.41 O ATOM 207 OD2 ASP A 15 -8.314 -0.955 5.342 1.00 34.35 O ATOM 0 H ASP A 15 -7.038 0.572 2.245 1.00 3.11 H new ATOM 0 HA ASP A 15 -9.690 1.514 3.084 1.00 31.32 H new ATOM 0 HB2 ASP A 15 -7.251 1.289 4.894 1.00 55.04 H new ATOM 0 HB3 ASP A 15 -8.685 2.218 5.283 1.00 55.04 H new