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= 0.00237 USER MOD Single : A 11 CYS SG : rot 180:sc= 0.0457 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot 180:sc= 0.0582 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -18.922 1.479 12.417 1.00 70.24 N ATOM 87 CA TRP A 9 -19.018 0.217 11.692 1.00 72.23 C ATOM 88 C TRP A 9 -19.178 0.459 10.195 1.00 43.50 C ATOM 89 O TRP A 9 -18.681 -0.312 9.374 1.00 60.23 O ATOM 90 CB TRP A 9 -20.195 -0.607 12.216 1.00 74.44 C ATOM 91 CG TRP A 9 -19.957 -1.184 13.578 1.00 22.51 C ATOM 92 CD1 TRP A 9 -20.546 -0.796 14.747 1.00 31.03 C ATOM 93 CD2 TRP A 9 -19.063 -2.252 13.912 1.00 34.21 C ATOM 94 NE1 TRP A 9 -20.073 -1.558 15.788 1.00 4.02 N ATOM 95 CE2 TRP A 9 -19.163 -2.459 15.302 1.00 63.10 C ATOM 96 CE3 TRP A 9 -18.191 -3.055 13.172 1.00 1.15 C ATOM 97 CZ2 TRP A 9 -18.421 -3.434 15.964 1.00 72.01 C ATOM 98 CZ3 TRP A 9 -17.455 -4.022 13.831 1.00 55.10 C ATOM 99 CH2 TRP A 9 -17.575 -4.205 15.215 1.00 23.50 C ATOM 0 HA TRP A 9 -18.094 -0.337 11.854 1.00 72.23 H new ATOM 0 HB2 TRP A 9 -21.085 0.022 12.246 1.00 74.44 H new ATOM 0 HB3 TRP A 9 -20.401 -1.418 11.517 1.00 74.44 H new ATOM 0 HD1 TRP A 9 -21.277 -0.006 14.840 1.00 31.03 H new ATOM 0 HE1 TRP A 9 -20.354 -1.467 16.764 1.00 4.02 H new ATOM 0 HE3 TRP A 9 -18.094 -2.923 12.105 1.00 1.15 H new ATOM 0 HZ2 TRP A 9 -18.510 -3.576 17.031 1.00 72.01 H new ATOM 0 HZ3 TRP A 9 -16.776 -4.647 13.270 1.00 55.10 H new ATOM 0 HH2 TRP A 9 -16.988 -4.970 15.700 1.00 23.50 H new ATOM 110 N THR A 10 -19.874 1.537 9.845 1.00 23.11 N ATOM 111 CA THR A 10 -20.099 1.880 8.447 1.00 51.32 C ATOM 112 C THR A 10 -18.780 2.027 7.697 1.00 20.40 C ATOM 113 O THR A 10 -18.485 1.256 6.783 1.00 24.33 O ATOM 114 CB THR A 10 -20.901 3.189 8.312 1.00 60.41 C ATOM 115 OG1 THR A 10 -22.017 3.174 9.209 1.00 21.12 O ATOM 116 CG2 THR A 10 -21.394 3.377 6.885 1.00 64.40 C ATOM 0 H THR A 10 -20.291 2.187 10.511 1.00 23.11 H new ATOM 0 HA THR A 10 -20.673 1.063 8.010 1.00 51.32 H new ATOM 0 HB THR A 10 -20.243 4.020 8.565 1.00 60.41 H new ATOM 0 HG1 THR A 10 -22.521 4.010 9.119 1.00 21.12 H new ATOM 0 HG21 THR A 10 -21.957 4.307 6.814 1.00 64.40 H new ATOM 0 HG22 THR A 10 -20.541 3.417 6.208 1.00 64.40 H new ATOM 0 HG23 THR A 10 -22.037 2.541 6.609 1.00 64.40 H new ATOM 124 N CYS A 11 -17.989 3.020 8.089 1.00 60.21 N ATOM 125 CA CYS A 11 -16.700 3.268 7.454 1.00 31.52 C ATOM 126 C CYS A 11 -15.834 2.011 7.472 1.00 14.03 C ATOM 127 O CYS A 11 -15.095 1.741 6.526 1.00 43.14 O ATOM 128 CB CYS A 11 -15.972 4.412 8.161 1.00 4.31 C ATOM 129 SG CYS A 11 -16.984 5.910 8.389 1.00 61.33 S ATOM 0 H CYS A 11 -18.218 3.667 8.844 1.00 60.21 H new ATOM 0 HA CYS A 11 -16.882 3.548 6.416 1.00 31.52 H new ATOM 0 HB2 CYS A 11 -15.632 4.064 9.137 1.00 4.31 H new ATOM 0 HB3 CYS A 11 -15.082 4.672 7.587 1.00 4.31 H new ATOM 0 HG CYS A 11 -16.282 6.819 8.997 1.00 61.33 H new ATOM 134 N ILE A 12 -15.933 1.247 8.555 1.00 42.10 N ATOM 135 CA ILE A 12 -15.160 0.019 8.696 1.00 53.14 C ATOM 136 C ILE A 12 -15.534 -0.992 7.617 1.00 34.23 C ATOM 137 O ILE A 12 -14.729 -1.292 6.730 1.00 71.25 O ATOM 138 CB ILE A 12 -15.370 -0.622 10.080 1.00 62.40 C ATOM 139 CG1 ILE A 12 -14.580 0.142 11.145 1.00 72.51 C ATOM 140 CG2 ILE A 12 -14.955 -2.086 10.054 1.00 53.02 C ATOM 141 CD1 ILE A 12 -14.653 -0.488 12.519 1.00 50.25 C ATOM 0 H ILE A 12 -16.541 1.457 9.347 1.00 42.10 H new ATOM 0 HA ILE A 12 -14.110 0.292 8.587 1.00 53.14 H new ATOM 0 HB ILE A 12 -16.429 -0.569 10.332 1.00 62.40 H new ATOM 0 HG12 ILE A 12 -13.536 0.203 10.837 1.00 72.51 H new ATOM 0 HG13 ILE A 12 -14.956 1.163 11.202 1.00 72.51 H new ATOM 0 HG21 ILE A 12 -15.109 -2.525 11.039 1.00 53.02 H new ATOM 0 HG22 ILE A 12 -15.557 -2.622 9.320 1.00 53.02 H new ATOM 0 HG23 ILE A 12 -13.902 -2.161 9.784 1.00 53.02 H new ATOM 0 HD11 ILE A 12 -14.070 0.106 13.223 1.00 50.25 H new ATOM 0 HD12 ILE A 12 -15.692 -0.525 12.848 1.00 50.25 H new ATOM 0 HD13 ILE A 12 -14.250 -1.500 12.477 1.00 50.25 H new ATOM 164 N ALA A 14 -17.331 -0.904 4.939 1.00 52.32 N ATOM 165 CA ALA A 14 -17.282 -0.484 3.544 1.00 72.54 C ATOM 166 C ALA A 14 -15.853 -0.513 3.012 1.00 53.22 C ATOM 167 O ALA A 14 -15.605 -0.968 1.896 1.00 3.12 O ATOM 168 CB ALA A 14 -17.877 0.907 3.389 1.00 13.34 C ATOM 0 HA ALA A 14 -17.875 -1.187 2.958 1.00 72.54 H new ATOM 0 HB1 ALA A 14 -17.833 1.207 2.342 1.00 13.34 H new ATOM 0 HB2 ALA A 14 -18.915 0.898 3.721 1.00 13.34 H new ATOM 0 HB3 ALA A 14 -17.309 1.615 3.993 1.00 13.34 H new ATOM 174 N GLY A 15 -14.917 -0.022 3.818 1.00 24.41 N ATOM 175 CA GLY A 15 -13.524 0.000 3.410 1.00 30.32 C ATOM 176 C GLY A 15 -12.901 -1.382 3.398 1.00 34.35 C ATOM 177 O GLY A 15 -12.241 -1.766 2.433 1.00 42.51 O ATOM 0 H GLY A 15 -15.098 0.361 4.746 1.00 24.41 H new ATOM 0 HA2 GLY A 15 -13.447 0.438 2.415 1.00 30.32 H new ATOM 0 HA3 GLY A 15 -12.961 0.643 4.086 1.00 30.32 H new ATOM 181 N VAL A 16 -13.110 -2.133 4.475 1.00 33.04 N ATOM 182 CA VAL A 16 -12.564 -3.480 4.586 1.00 71.31 C ATOM 183 C VAL A 16 -12.886 -4.307 3.346 1.00 21.11 C ATOM 184 O VAL A 16 -12.010 -4.983 2.796 1.00 32.31 O ATOM 185 CB VAL A 16 -13.109 -4.207 5.830 1.00 54.23 C ATOM 186 CG1 VAL A 16 -12.705 -5.673 5.812 1.00 30.10 C ATOM 187 CG2 VAL A 16 -12.622 -3.526 7.100 1.00 72.20 C ATOM 0 H VAL A 16 -13.654 -1.831 5.283 1.00 33.04 H new ATOM 0 HA VAL A 16 -11.483 -3.376 4.680 1.00 71.31 H new ATOM 0 HB VAL A 16 -14.198 -4.156 5.812 1.00 54.23 H new ATOM 0 HG11 VAL A 16 -13.099 -6.170 6.699 1.00 30.10 H new ATOM 0 HG12 VAL A 16 -13.108 -6.151 4.919 1.00 30.10 H new ATOM 0 HG13 VAL A 16 -11.618 -5.751 5.806 1.00 30.10 H new ATOM 0 HG21 VAL A 16 -13.016 -4.052 7.969 1.00 72.20 H new ATOM 0 HG22 VAL A 16 -11.533 -3.545 7.128 1.00 72.20 H new ATOM 0 HG23 VAL A 16 -12.968 -2.492 7.114 1.00 72.20 H new ATOM 233 N ALA A 20 -9.912 -6.444 1.011 1.00 4.22 N ATOM 234 CA ALA A 20 -9.948 -7.900 0.963 1.00 61.13 C ATOM 235 C ALA A 20 -10.356 -8.393 -0.421 1.00 60.34 C ATOM 236 O ALA A 20 -10.408 -9.597 -0.671 1.00 63.54 O ATOM 237 CB ALA A 20 -10.900 -8.440 2.019 1.00 14.24 C ATOM 0 HA ALA A 20 -8.944 -8.271 1.171 1.00 61.13 H new ATOM 0 HB1 ALA A 20 -10.917 -9.529 1.971 1.00 14.24 H new ATOM 0 HB2 ALA A 20 -10.564 -8.125 3.007 1.00 14.24 H new ATOM 0 HB3 ALA A 20 -11.903 -8.054 1.837 1.00 14.24 H new ATOM 243 N SER A 21 -10.646 -7.455 -1.317 1.00 64.02 N ATOM 244 CA SER A 21 -11.054 -7.795 -2.675 1.00 43.23 C ATOM 245 C SER A 21 -9.837 -7.999 -3.573 1.00 72.01 C ATOM 246 O SER A 21 -9.756 -8.978 -4.316 1.00 34.42 O ATOM 247 CB SER A 21 -11.948 -6.696 -3.252 1.00 13.33 C ATOM 248 OG SER A 21 -13.173 -7.230 -3.724 1.00 62.21 O ATOM 0 H SER A 21 -10.606 -6.454 -1.127 1.00 64.02 H new ATOM 0 HA SER A 21 -11.616 -8.728 -2.636 1.00 43.23 H new ATOM 0 HB2 SER A 21 -12.146 -5.945 -2.487 1.00 13.33 H new ATOM 0 HB3 SER A 21 -11.429 -6.192 -4.067 1.00 13.33 H new ATOM 0 HG SER A 21 -13.727 -6.507 -4.086 1.00 62.21 H new ATOM 254 N LEU A 22 -8.893 -7.068 -3.499 1.00 43.24 N ATOM 255 CA LEU A 22 -7.679 -7.144 -4.305 1.00 2.11 C ATOM 256 C LEU A 22 -6.437 -7.160 -3.419 1.00 34.23 C ATOM 257 O LEU A 22 -5.552 -7.999 -3.587 1.00 71.32 O ATOM 258 CB LEU A 22 -7.612 -5.963 -5.275 1.00 3.24 C ATOM 259 CG LEU A 22 -8.942 -5.518 -5.884 1.00 62.42 C ATOM 260 CD1 LEU A 22 -8.727 -4.361 -6.848 1.00 34.54 C ATOM 261 CD2 LEU A 22 -9.621 -6.683 -6.589 1.00 61.44 C ATOM 0 H LEU A 22 -8.944 -6.252 -2.890 1.00 43.24 H new ATOM 0 HA LEU A 22 -7.709 -8.073 -4.875 1.00 2.11 H new ATOM 0 HB2 LEU A 22 -7.173 -5.114 -4.752 1.00 3.24 H new ATOM 0 HB3 LEU A 22 -6.933 -6.224 -6.087 1.00 3.24 H new ATOM 0 HG LEU A 22 -9.593 -5.177 -5.079 1.00 62.42 H new ATOM 0 HD11 LEU A 22 -9.684 -4.058 -7.272 1.00 34.54 H new ATOM 0 HD12 LEU A 22 -8.284 -3.520 -6.314 1.00 34.54 H new ATOM 0 HD13 LEU A 22 -8.059 -4.675 -7.650 1.00 34.54 H new ATOM 0 HD21 LEU A 22 -10.566 -6.349 -7.017 1.00 61.44 H new ATOM 0 HD22 LEU A 22 -8.974 -7.054 -7.384 1.00 61.44 H new ATOM 0 HD23 LEU A 22 -9.810 -7.482 -5.872 1.00 61.44 H new ATOM 273 N CYS A 23 -6.380 -6.229 -2.473 1.00 1.22 N ATOM 274 CA CYS A 23 -5.249 -6.136 -1.558 1.00 24.10 C ATOM 275 C CYS A 23 -4.581 -7.497 -1.379 1.00 11.43 C ATOM 276 O CYS A 23 -5.214 -8.481 -0.997 1.00 12.05 O ATOM 277 CB CYS A 23 -5.706 -5.597 -0.201 1.00 21.30 C ATOM 278 SG CYS A 23 -6.492 -3.956 -0.279 1.00 43.33 S ATOM 0 H CYS A 23 -7.105 -5.528 -2.320 1.00 1.22 H new ATOM 0 HA CYS A 23 -4.522 -5.447 -1.988 1.00 24.10 H new ATOM 0 HB2 CYS A 23 -6.408 -6.304 0.241 1.00 21.30 H new ATOM 0 HB3 CYS A 23 -4.845 -5.544 0.466 1.00 21.30 H new ATOM 0 HG CYS A 23 -6.846 -3.587 0.916 1.00 43.33 H new ATOM 283 N PRO A 24 -3.271 -7.555 -1.661 1.00 11.44 N ATOM 284 CA PRO A 24 -2.489 -8.788 -1.537 1.00 64.13 C ATOM 285 C PRO A 24 -2.727 -9.495 -0.207 1.00 62.13 C ATOM 286 O PRO A 24 -2.733 -8.861 0.849 1.00 73.22 O ATOM 287 CB PRO A 24 -1.041 -8.301 -1.632 1.00 43.30 C ATOM 288 CG PRO A 24 -1.118 -7.034 -2.412 1.00 63.15 C ATOM 289 CD PRO A 24 -2.453 -6.420 -2.121 1.00 63.41 C ATOM 0 HA PRO A 24 -2.758 -9.519 -2.299 1.00 64.13 H new ATOM 0 HB2 PRO A 24 -0.615 -8.132 -0.643 1.00 43.30 H new ATOM 0 HB3 PRO A 24 -0.408 -9.035 -2.131 1.00 43.30 H new ATOM 0 HG2 PRO A 24 -0.312 -6.357 -2.128 1.00 63.15 H new ATOM 0 HG3 PRO A 24 -1.008 -7.231 -3.478 1.00 63.15 H new ATOM 0 HD2 PRO A 24 -2.379 -5.645 -1.358 1.00 63.41 H new ATOM 0 HD3 PRO A 24 -2.880 -5.953 -3.008 1.00 63.41 H new