USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 81 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 Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot 180:sc= 0.0358 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -18.829 1.951 12.815 1.00 43.52 N ATOM 87 CA TRP A 9 -19.019 0.701 12.089 1.00 65.40 C ATOM 88 C TRP A 9 -19.086 0.948 10.586 1.00 14.21 C ATOM 89 O TRP A 9 -18.436 0.256 9.802 1.00 2.21 O ATOM 90 CB TRP A 9 -20.294 0.002 12.561 1.00 34.43 C ATOM 91 CG TRP A 9 -20.067 -0.939 13.705 1.00 33.55 C ATOM 92 CD1 TRP A 9 -20.335 -0.706 15.024 1.00 33.11 C ATOM 93 CD2 TRP A 9 -19.524 -2.262 13.632 1.00 22.04 C ATOM 94 NE1 TRP A 9 -19.991 -1.804 15.775 1.00 32.12 N ATOM 95 CE2 TRP A 9 -19.492 -2.772 14.945 1.00 61.40 C ATOM 96 CE3 TRP A 9 -19.063 -3.066 12.586 1.00 12.50 C ATOM 97 CZ2 TRP A 9 -19.016 -4.048 15.236 1.00 73.22 C ATOM 98 CZ3 TRP A 9 -18.591 -4.331 12.876 1.00 32.44 C ATOM 99 CH2 TRP A 9 -18.571 -4.813 14.192 1.00 33.21 C ATOM 0 HA TRP A 9 -18.163 0.058 12.294 1.00 65.40 H new ATOM 0 HB2 TRP A 9 -21.024 0.755 12.859 1.00 34.43 H new ATOM 0 HB3 TRP A 9 -20.727 -0.550 11.727 1.00 34.43 H new ATOM 0 HD1 TRP A 9 -20.756 0.207 15.419 1.00 33.11 H new ATOM 0 HE1 TRP A 9 -20.091 -1.885 16.787 1.00 32.12 H new ATOM 0 HE3 TRP A 9 -19.076 -2.704 11.568 1.00 12.50 H new ATOM 0 HZ2 TRP A 9 -18.999 -4.421 16.250 1.00 73.22 H new ATOM 0 HZ3 TRP A 9 -18.231 -4.960 12.075 1.00 32.44 H new ATOM 0 HH2 TRP A 9 -18.197 -5.807 14.386 1.00 33.21 H new ATOM 110 N THR A 10 -19.878 1.940 10.189 1.00 62.11 N ATOM 111 CA THR A 10 -20.031 2.278 8.780 1.00 60.14 C ATOM 112 C THR A 10 -18.676 2.380 8.088 1.00 12.43 C ATOM 113 O THR A 10 -18.397 1.651 7.136 1.00 2.31 O ATOM 114 CB THR A 10 -20.788 3.607 8.600 1.00 51.23 C ATOM 115 OG1 THR A 10 -22.041 3.555 9.292 1.00 44.20 O ATOM 116 CG2 THR A 10 -21.029 3.898 7.126 1.00 31.31 C ATOM 0 H THR A 10 -20.423 2.523 10.824 1.00 62.11 H new ATOM 0 HA THR A 10 -20.609 1.474 8.324 1.00 60.14 H new ATOM 0 HB THR A 10 -20.176 4.407 9.017 1.00 51.23 H new ATOM 0 HG1 THR A 10 -22.515 4.404 9.174 1.00 44.20 H new ATOM 0 HG21 THR A 10 -21.565 4.842 7.024 1.00 31.31 H new ATOM 0 HG22 THR A 10 -20.073 3.966 6.608 1.00 31.31 H new ATOM 0 HG23 THR A 10 -21.622 3.095 6.689 1.00 31.31 H new ATOM 124 N CYS A 11 -17.837 3.289 8.573 1.00 1.24 N ATOM 125 CA CYS A 11 -16.510 3.487 8.003 1.00 51.44 C ATOM 126 C CYS A 11 -15.730 2.176 7.971 1.00 53.13 C ATOM 127 O CYS A 11 -14.982 1.910 7.029 1.00 33.14 O ATOM 128 CB CYS A 11 -15.737 4.534 8.808 1.00 61.15 C ATOM 129 SG CYS A 11 -16.507 6.185 8.814 1.00 62.11 S ATOM 0 H CYS A 11 -18.053 3.901 9.360 1.00 1.24 H new ATOM 0 HA CYS A 11 -16.631 3.842 6.980 1.00 51.44 H new ATOM 0 HB2 CYS A 11 -15.640 4.187 9.837 1.00 61.15 H new ATOM 0 HB3 CYS A 11 -14.729 4.617 8.403 1.00 61.15 H new ATOM 0 HG CYS A 11 -15.782 6.999 9.522 1.00 62.11 H new ATOM 134 N ILE A 12 -15.911 1.362 9.005 1.00 60.53 N ATOM 135 CA ILE A 12 -15.226 0.078 9.094 1.00 1.13 C ATOM 136 C ILE A 12 -15.633 -0.844 7.950 1.00 53.42 C ATOM 137 O ILE A 12 -14.833 -1.121 7.050 1.00 11.11 O ATOM 138 CB ILE A 12 -15.519 -0.624 10.433 1.00 21.32 C ATOM 139 CG1 ILE A 12 -14.870 0.141 11.588 1.00 0.13 C ATOM 140 CG2 ILE A 12 -15.022 -2.062 10.397 1.00 4.43 C ATOM 141 CD1 ILE A 12 -15.080 -0.509 12.938 1.00 74.12 C ATOM 0 H ILE A 12 -16.526 1.568 9.792 1.00 60.53 H new ATOM 0 HA ILE A 12 -14.158 0.285 9.027 1.00 1.13 H new ATOM 0 HB ILE A 12 -16.597 -0.637 10.591 1.00 21.32 H new ATOM 0 HG12 ILE A 12 -13.800 0.229 11.399 1.00 0.13 H new ATOM 0 HG13 ILE A 12 -15.273 1.153 11.615 1.00 0.13 H new ATOM 0 HG21 ILE A 12 -15.236 -2.545 11.350 1.00 4.43 H new ATOM 0 HG22 ILE A 12 -15.527 -2.601 9.595 1.00 4.43 H new ATOM 0 HG23 ILE A 12 -13.947 -2.071 10.219 1.00 4.43 H new ATOM 0 HD11 ILE A 12 -14.593 0.088 13.709 1.00 74.12 H new ATOM 0 HD12 ILE A 12 -16.147 -0.573 13.149 1.00 74.12 H new ATOM 0 HD13 ILE A 12 -14.651 -1.511 12.930 1.00 74.12 H new ATOM 164 N ALA A 14 -17.330 -0.520 5.251 1.00 41.21 N ATOM 165 CA ALA A 14 -17.210 -0.030 3.883 1.00 30.32 C ATOM 166 C ALA A 14 -15.770 -0.126 3.390 1.00 11.52 C ATOM 167 O ALA A 14 -15.516 -0.547 2.263 1.00 73.32 O ATOM 168 CB ALA A 14 -17.708 1.404 3.791 1.00 42.54 C ATOM 0 HA ALA A 14 -17.828 -0.659 3.242 1.00 30.32 H new ATOM 0 HB1 ALA A 14 -17.613 1.757 2.764 1.00 42.54 H new ATOM 0 HB2 ALA A 14 -18.754 1.446 4.093 1.00 42.54 H new ATOM 0 HB3 ALA A 14 -17.114 2.038 4.449 1.00 42.54 H new ATOM 174 N GLY A 15 -14.830 0.270 4.243 1.00 1.40 N ATOM 175 CA GLY A 15 -13.427 0.222 3.875 1.00 1.41 C ATOM 176 C GLY A 15 -12.896 -1.195 3.799 1.00 24.21 C ATOM 177 O GLY A 15 -12.233 -1.567 2.830 1.00 11.32 O ATOM 0 H GLY A 15 -15.015 0.623 5.182 1.00 1.40 H new ATOM 0 HA2 GLY A 15 -13.291 0.710 2.910 1.00 1.41 H new ATOM 0 HA3 GLY A 15 -12.844 0.787 4.603 1.00 1.41 H new ATOM 181 N VAL A 16 -13.185 -1.990 4.825 1.00 42.22 N ATOM 182 CA VAL A 16 -12.731 -3.375 4.871 1.00 51.43 C ATOM 183 C VAL A 16 -13.067 -4.106 3.576 1.00 33.32 C ATOM 184 O VAL A 16 -12.221 -4.809 3.013 1.00 54.23 O ATOM 185 CB VAL A 16 -13.361 -4.133 6.054 1.00 1.45 C ATOM 186 CG1 VAL A 16 -13.066 -5.621 5.953 1.00 31.40 C ATOM 187 CG2 VAL A 16 -12.858 -3.570 7.375 1.00 3.12 C ATOM 0 H VAL A 16 -13.731 -1.698 5.635 1.00 42.22 H new ATOM 0 HA VAL A 16 -11.649 -3.350 5.001 1.00 51.43 H new ATOM 0 HB VAL A 16 -14.442 -3.998 6.015 1.00 1.45 H new ATOM 0 HG11 VAL A 16 -13.519 -6.140 6.798 1.00 31.40 H new ATOM 0 HG12 VAL A 16 -13.479 -6.012 5.023 1.00 31.40 H new ATOM 0 HG13 VAL A 16 -11.988 -5.780 5.966 1.00 31.40 H new ATOM 0 HG21 VAL A 16 -13.313 -4.117 8.201 1.00 3.12 H new ATOM 0 HG22 VAL A 16 -11.774 -3.673 7.425 1.00 3.12 H new ATOM 0 HG23 VAL A 16 -13.126 -2.516 7.447 1.00 3.12 H new ATOM 233 N ALA A 20 -10.167 -6.297 1.202 1.00 72.15 N ATOM 234 CA ALA A 20 -10.294 -7.743 1.066 1.00 43.10 C ATOM 235 C ALA A 20 -10.693 -8.128 -0.354 1.00 62.34 C ATOM 236 O ALA A 20 -10.813 -9.310 -0.677 1.00 23.24 O ATOM 237 CB ALA A 20 -11.308 -8.280 2.065 1.00 3.12 C ATOM 0 HA ALA A 20 -9.322 -8.189 1.276 1.00 43.10 H new ATOM 0 HB1 ALA A 20 -11.393 -9.361 1.952 1.00 3.12 H new ATOM 0 HB2 ALA A 20 -10.980 -8.045 3.078 1.00 3.12 H new ATOM 0 HB3 ALA A 20 -12.279 -7.819 1.882 1.00 3.12 H new ATOM 243 N SER A 21 -10.898 -7.123 -1.200 1.00 22.31 N ATOM 244 CA SER A 21 -11.288 -7.357 -2.585 1.00 71.43 C ATOM 245 C SER A 21 -10.062 -7.588 -3.463 1.00 50.15 C ATOM 246 O SER A 21 -10.023 -8.525 -4.261 1.00 64.54 O ATOM 247 CB SER A 21 -12.095 -6.171 -3.117 1.00 60.53 C ATOM 248 OG SER A 21 -13.350 -6.594 -3.623 1.00 3.15 O ATOM 0 H SER A 21 -10.800 -6.139 -0.950 1.00 22.31 H new ATOM 0 HA SER A 21 -11.909 -8.252 -2.616 1.00 71.43 H new ATOM 0 HB2 SER A 21 -12.247 -5.444 -2.320 1.00 60.53 H new ATOM 0 HB3 SER A 21 -11.533 -5.668 -3.904 1.00 60.53 H new ATOM 0 HG SER A 21 -13.847 -5.818 -3.955 1.00 3.15 H new ATOM 254 N LEU A 22 -9.063 -6.726 -3.311 1.00 23.10 N ATOM 255 CA LEU A 22 -7.834 -6.834 -4.089 1.00 63.15 C ATOM 256 C LEU A 22 -6.621 -6.982 -3.176 1.00 34.04 C ATOM 257 O LEU A 22 -5.785 -7.864 -3.373 1.00 72.13 O ATOM 258 CB LEU A 22 -7.664 -5.606 -4.985 1.00 55.23 C ATOM 259 CG LEU A 22 -8.946 -5.043 -5.602 1.00 23.03 C ATOM 260 CD1 LEU A 22 -8.627 -3.872 -6.518 1.00 14.42 C ATOM 261 CD2 LEU A 22 -9.694 -6.129 -6.362 1.00 5.24 C ATOM 0 H LEU A 22 -9.080 -5.944 -2.656 1.00 23.10 H new ATOM 0 HA LEU A 22 -7.907 -7.725 -4.713 1.00 63.15 H new ATOM 0 HB2 LEU A 22 -7.189 -4.818 -4.401 1.00 55.23 H new ATOM 0 HB3 LEU A 22 -6.978 -5.862 -5.792 1.00 55.23 H new ATOM 0 HG LEU A 22 -9.587 -4.684 -4.797 1.00 23.03 H new ATOM 0 HD11 LEU A 22 -9.551 -3.484 -6.948 1.00 14.42 H new ATOM 0 HD12 LEU A 22 -8.135 -3.086 -5.945 1.00 14.42 H new ATOM 0 HD13 LEU A 22 -7.966 -4.205 -7.318 1.00 14.42 H new ATOM 0 HD21 LEU A 22 -10.603 -5.710 -6.794 1.00 5.24 H new ATOM 0 HD22 LEU A 22 -9.060 -6.518 -7.158 1.00 5.24 H new ATOM 0 HD23 LEU A 22 -9.956 -6.937 -5.679 1.00 5.24 H new ATOM 273 N CYS A 23 -6.533 -6.114 -2.173 1.00 74.31 N ATOM 274 CA CYS A 23 -5.425 -6.148 -1.227 1.00 20.44 C ATOM 275 C CYS A 23 -4.850 -7.557 -1.113 1.00 62.31 C ATOM 276 O CYS A 23 -5.555 -8.520 -0.808 1.00 45.34 O ATOM 277 CB CYS A 23 -5.886 -5.662 0.149 1.00 51.44 C ATOM 278 SG CYS A 23 -6.561 -3.969 0.151 1.00 62.45 S ATOM 0 H CYS A 23 -7.217 -5.378 -1.995 1.00 74.31 H new ATOM 0 HA CYS A 23 -4.644 -5.484 -1.597 1.00 20.44 H new ATOM 0 HB2 CYS A 23 -6.646 -6.345 0.528 1.00 51.44 H new ATOM 0 HB3 CYS A 23 -5.044 -5.707 0.839 1.00 51.44 H new ATOM 0 HG CYS A 23 -6.926 -3.649 1.357 1.00 62.45 H new ATOM 283 N PRO A 24 -3.538 -7.683 -1.364 1.00 11.34 N ATOM 284 CA PRO A 24 -2.839 -8.969 -1.295 1.00 65.11 C ATOM 285 C PRO A 24 -3.160 -9.737 -0.017 1.00 54.34 C ATOM 286 O PRO A 24 -3.155 -9.168 1.075 1.00 33.03 O ATOM 287 CB PRO A 24 -1.361 -8.571 -1.322 1.00 22.11 C ATOM 288 CG PRO A 24 -1.335 -7.258 -2.026 1.00 23.24 C ATOM 289 CD PRO A 24 -2.637 -6.578 -1.732 1.00 63.25 C ATOM 0 HA PRO A 24 -3.131 -9.635 -2.107 1.00 65.11 H new ATOM 0 HB2 PRO A 24 -0.955 -8.488 -0.314 1.00 22.11 H new ATOM 0 HB3 PRO A 24 -0.761 -9.314 -1.847 1.00 22.11 H new ATOM 0 HG2 PRO A 24 -0.497 -6.652 -1.681 1.00 23.24 H new ATOM 0 HG3 PRO A 24 -1.207 -7.398 -3.099 1.00 23.24 H new ATOM 0 HD2 PRO A 24 -2.537 -5.857 -0.921 1.00 63.25 H new ATOM 0 HD3 PRO A 24 -3.008 -6.032 -2.600 1.00 63.25 H new