USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 89:sc= 0.846 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 5.368 -3.206 -1.827 1.00 65.32 N ATOM 40 CA LYS A 3 5.689 -4.007 -3.003 1.00 50.20 C ATOM 41 C LYS A 3 5.948 -3.116 -4.214 1.00 12.23 C ATOM 42 O LYS A 3 6.397 -3.587 -5.259 1.00 31.35 O ATOM 43 CB LYS A 3 4.549 -4.981 -3.308 1.00 62.41 C ATOM 44 CG LYS A 3 3.239 -4.296 -3.655 1.00 0.31 C ATOM 45 CD LYS A 3 2.795 -4.625 -5.070 1.00 41.23 C ATOM 46 CE LYS A 3 2.381 -6.083 -5.200 1.00 13.52 C ATOM 47 NZ LYS A 3 0.908 -6.228 -5.366 1.00 11.15 N ATOM 0 HA LYS A 3 6.596 -4.573 -2.790 1.00 50.20 H new ATOM 0 HB2 LYS A 3 4.844 -5.624 -4.138 1.00 62.41 H new ATOM 0 HB3 LYS A 3 4.394 -5.627 -2.444 1.00 62.41 H new ATOM 0 HG2 LYS A 3 2.468 -4.605 -2.950 1.00 0.31 H new ATOM 0 HG3 LYS A 3 3.353 -3.217 -3.550 1.00 0.31 H new ATOM 0 HD2 LYS A 3 1.960 -3.982 -5.349 1.00 41.23 H new ATOM 0 HD3 LYS A 3 3.607 -4.413 -5.766 1.00 41.23 H new ATOM 0 HE2 LYS A 3 2.889 -6.530 -6.055 1.00 13.52 H new ATOM 0 HE3 LYS A 3 2.703 -6.632 -4.315 1.00 13.52 H new ATOM 0 HZ1 LYS A 3 0.666 -7.236 -5.451 1.00 11.15 H new ATOM 0 HZ2 LYS A 3 0.424 -5.824 -4.539 1.00 11.15 H new ATOM 0 HZ3 LYS A 3 0.604 -5.725 -6.224 1.00 11.15 H new ATOM 61 N ASP A 4 5.663 -1.827 -4.065 1.00 41.34 N ATOM 62 CA ASP A 4 5.868 -0.869 -5.146 1.00 73.32 C ATOM 63 C ASP A 4 7.283 -0.302 -5.109 1.00 2.22 C ATOM 64 O ASP A 4 7.776 0.231 -6.104 1.00 3.44 O ATOM 65 CB ASP A 4 4.847 0.266 -5.051 1.00 21.14 C ATOM 66 CG ASP A 4 3.863 0.258 -6.203 1.00 53.05 C ATOM 67 OD1 ASP A 4 3.517 -0.843 -6.681 1.00 52.03 O ATOM 68 OD2 ASP A 4 3.437 1.353 -6.627 1.00 65.24 O ATOM 0 H ASP A 4 5.290 -1.421 -3.207 1.00 41.34 H new ATOM 0 HA ASP A 4 5.731 -1.392 -6.092 1.00 73.32 H new ATOM 0 HB2 ASP A 4 4.302 0.182 -4.111 1.00 21.14 H new ATOM 0 HB3 ASP A 4 5.371 1.221 -5.032 1.00 21.14 H new ATOM 73 N LEU A 5 7.932 -0.419 -3.955 1.00 54.13 N ATOM 74 CA LEU A 5 9.291 0.083 -3.787 1.00 51.33 C ATOM 75 C LEU A 5 10.249 -0.605 -4.754 1.00 41.11 C ATOM 76 O LEU A 5 11.332 -0.093 -5.040 1.00 72.31 O ATOM 77 CB LEU A 5 9.760 -0.131 -2.347 1.00 44.32 C ATOM 78 CG LEU A 5 9.680 1.088 -1.427 1.00 31.21 C ATOM 79 CD1 LEU A 5 9.585 0.653 0.027 1.00 12.13 C ATOM 80 CD2 LEU A 5 10.883 1.995 -1.637 1.00 5.03 C ATOM 0 H LEU A 5 7.539 -0.857 -3.122 1.00 54.13 H new ATOM 0 HA LEU A 5 9.288 1.151 -4.007 1.00 51.33 H new ATOM 0 HB2 LEU A 5 9.166 -0.932 -1.908 1.00 44.32 H new ATOM 0 HB3 LEU A 5 10.794 -0.477 -2.370 1.00 44.32 H new ATOM 0 HG LEU A 5 8.780 1.649 -1.677 1.00 31.21 H new ATOM 0 HD11 LEU A 5 9.529 1.533 0.667 1.00 12.13 H new ATOM 0 HD12 LEU A 5 8.691 0.045 0.167 1.00 12.13 H new ATOM 0 HD13 LEU A 5 10.467 0.069 0.290 1.00 12.13 H new ATOM 0 HD21 LEU A 5 10.809 2.857 -0.974 1.00 5.03 H new ATOM 0 HD22 LEU A 5 11.797 1.444 -1.415 1.00 5.03 H new ATOM 0 HD23 LEU A 5 10.906 2.335 -2.672 1.00 5.03 H new ATOM 92 N ARG A 6 9.842 -1.766 -5.256 1.00 24.42 N ATOM 93 CA ARG A 6 10.664 -2.524 -6.192 1.00 24.24 C ATOM 94 C ARG A 6 10.648 -1.880 -7.575 1.00 2.24 C ATOM 95 O ARG A 6 11.505 -2.162 -8.413 1.00 21.22 O ATOM 96 CB ARG A 6 10.169 -3.969 -6.284 1.00 42.34 C ATOM 97 CG ARG A 6 11.236 -4.950 -6.741 1.00 61.05 C ATOM 98 CD ARG A 6 12.197 -5.294 -5.614 1.00 11.51 C ATOM 99 NE ARG A 6 11.970 -6.639 -5.092 1.00 42.34 N ATOM 100 CZ ARG A 6 12.875 -7.320 -4.398 1.00 60.04 C ATOM 101 NH1 ARG A 6 14.061 -6.785 -4.144 1.00 12.55 N ATOM 102 NH2 ARG A 6 12.594 -8.540 -3.957 1.00 42.43 N ATOM 0 H ARG A 6 8.948 -2.202 -5.030 1.00 24.42 H new ATOM 0 HA ARG A 6 11.689 -2.521 -5.821 1.00 24.24 H new ATOM 0 HB2 ARG A 6 9.796 -4.279 -5.308 1.00 42.34 H new ATOM 0 HB3 ARG A 6 9.327 -4.013 -6.975 1.00 42.34 H new ATOM 0 HG2 ARG A 6 10.762 -5.861 -7.107 1.00 61.05 H new ATOM 0 HG3 ARG A 6 11.791 -4.522 -7.576 1.00 61.05 H new ATOM 0 HD2 ARG A 6 13.222 -5.214 -5.975 1.00 11.51 H new ATOM 0 HD3 ARG A 6 12.085 -4.569 -4.808 1.00 11.51 H new ATOM 0 HE ARG A 6 11.067 -7.079 -5.270 1.00 42.34 H new ATOM 0 HH11 ARG A 6 14.281 -5.848 -4.482 1.00 12.55 H new ATOM 0 HH12 ARG A 6 14.754 -7.310 -3.611 1.00 12.55 H new ATOM 0 HH21 ARG A 6 11.683 -8.955 -4.151 1.00 42.43 H new ATOM 0 HH22 ARG A 6 13.289 -9.062 -3.424 1.00 42.43 H new ATOM 116 N HIS A 7 9.667 -1.013 -7.807 1.00 23.23 N ATOM 117 CA HIS A 7 9.539 -0.328 -9.088 1.00 64.42 C ATOM 118 C HIS A 7 10.596 0.763 -9.229 1.00 0.12 C ATOM 119 O HIS A 7 10.845 1.261 -10.326 1.00 42.40 O ATOM 120 CB HIS A 7 8.142 0.277 -9.230 1.00 24.41 C ATOM 121 CG HIS A 7 7.820 0.720 -10.624 1.00 4.34 C ATOM 122 ND1 HIS A 7 7.341 1.978 -10.921 1.00 13.50 N ATOM 123 CD2 HIS A 7 7.913 0.066 -11.805 1.00 24.12 C ATOM 124 CE1 HIS A 7 7.151 2.078 -12.225 1.00 11.25 C ATOM 125 NE2 HIS A 7 7.491 0.931 -12.784 1.00 44.21 N ATOM 0 H HIS A 7 8.949 -0.768 -7.125 1.00 23.23 H new ATOM 0 HA HIS A 7 9.691 -1.061 -9.880 1.00 64.42 H new ATOM 0 HB2 HIS A 7 7.403 -0.458 -8.911 1.00 24.41 H new ATOM 0 HB3 HIS A 7 8.054 1.130 -8.557 1.00 24.41 H new ATOM 0 HD2 HIS A 7 8.256 -0.948 -11.950 1.00 24.12 H new ATOM 0 HE1 HIS A 7 6.781 2.949 -12.745 1.00 11.25 H new ATOM 0 HE2 HIS A 7 7.447 0.722 -13.781 1.00 44.21 H new ATOM 133 N ALA A 8 11.213 1.130 -8.110 1.00 42.15 N ATOM 134 CA ALA A 8 12.243 2.161 -8.110 1.00 3.35 C ATOM 135 C ALA A 8 13.539 1.644 -8.726 1.00 34.12 C ATOM 136 O ALA A 8 14.411 2.424 -9.108 1.00 2.13 O ATOM 137 CB ALA A 8 12.492 2.658 -6.693 1.00 30.31 C ATOM 0 H ALA A 8 11.017 0.729 -7.193 1.00 42.15 H new ATOM 0 HA ALA A 8 11.889 2.993 -8.719 1.00 3.35 H new ATOM 0 HB1 ALA A 8 13.264 3.428 -6.708 1.00 30.31 H new ATOM 0 HB2 ALA A 8 11.571 3.075 -6.287 1.00 30.31 H new ATOM 0 HB3 ALA A 8 12.820 1.827 -6.068 1.00 30.31 H new ATOM 143 N PHE A 9 13.658 0.324 -8.819 1.00 71.32 N ATOM 144 CA PHE A 9 14.848 -0.298 -9.388 1.00 22.02 C ATOM 145 C PHE A 9 15.048 0.135 -10.837 1.00 62.23 C ATOM 146 O PHE A 9 16.178 0.233 -11.317 1.00 11.13 O ATOM 147 CB PHE A 9 14.740 -1.822 -9.309 1.00 63.31 C ATOM 148 CG PHE A 9 15.995 -2.488 -8.821 1.00 1.45 C ATOM 149 CD1 PHE A 9 16.553 -2.135 -7.602 1.00 41.55 C ATOM 150 CD2 PHE A 9 16.617 -3.466 -9.580 1.00 0.23 C ATOM 151 CE1 PHE A 9 17.708 -2.745 -7.150 1.00 34.13 C ATOM 152 CE2 PHE A 9 17.771 -4.080 -9.132 1.00 23.11 C ATOM 153 CZ PHE A 9 18.318 -3.718 -7.916 1.00 71.41 C ATOM 0 H PHE A 9 12.945 -0.336 -8.508 1.00 71.32 H new ATOM 0 HA PHE A 9 15.711 0.028 -8.808 1.00 22.02 H new ATOM 0 HB2 PHE A 9 13.917 -2.086 -8.645 1.00 63.31 H new ATOM 0 HB3 PHE A 9 14.491 -2.212 -10.296 1.00 63.31 H new ATOM 0 HD1 PHE A 9 16.080 -1.375 -6.999 1.00 41.55 H new ATOM 0 HD2 PHE A 9 16.195 -3.752 -10.532 1.00 0.23 H new ATOM 0 HE1 PHE A 9 18.133 -2.461 -6.199 1.00 34.13 H new ATOM 0 HE2 PHE A 9 18.245 -4.843 -9.732 1.00 23.11 H new ATOM 0 HZ PHE A 9 19.221 -4.195 -7.565 1.00 71.41 H new ATOM 163 N ARG A 10 13.943 0.391 -11.530 1.00 2.53 N ATOM 164 CA ARG A 10 13.996 0.812 -12.925 1.00 21.13 C ATOM 165 C ARG A 10 14.440 2.268 -13.037 1.00 73.54 C ATOM 166 O ARG A 10 15.096 2.654 -14.004 1.00 60.25 O ATOM 167 CB ARG A 10 12.629 0.632 -13.586 1.00 75.41 C ATOM 168 CG ARG A 10 12.053 -0.766 -13.424 1.00 0.21 C ATOM 169 CD ARG A 10 10.940 -1.030 -14.426 1.00 43.21 C ATOM 170 NE ARG A 10 11.329 -2.019 -15.428 1.00 20.14 N ATOM 171 CZ ARG A 10 10.477 -2.574 -16.282 1.00 35.21 C ATOM 172 NH1 ARG A 10 9.194 -2.238 -16.257 1.00 22.25 N ATOM 173 NH2 ARG A 10 10.906 -3.467 -17.164 1.00 65.03 N ATOM 0 H ARG A 10 13.000 0.314 -11.148 1.00 2.53 H new ATOM 0 HA ARG A 10 14.726 0.187 -13.440 1.00 21.13 H new ATOM 0 HB2 ARG A 10 11.932 1.354 -13.162 1.00 75.41 H new ATOM 0 HB3 ARG A 10 12.716 0.859 -14.649 1.00 75.41 H new ATOM 0 HG2 ARG A 10 12.844 -1.504 -13.555 1.00 0.21 H new ATOM 0 HG3 ARG A 10 11.668 -0.887 -12.411 1.00 0.21 H new ATOM 0 HD2 ARG A 10 10.052 -1.378 -13.898 1.00 43.21 H new ATOM 0 HD3 ARG A 10 10.670 -0.098 -14.922 1.00 43.21 H new ATOM 0 HE ARG A 10 12.309 -2.299 -15.474 1.00 20.14 H new ATOM 0 HH11 ARG A 10 8.860 -1.552 -15.581 1.00 22.25 H new ATOM 0 HH12 ARG A 10 8.542 -2.666 -16.914 1.00 22.25 H new ATOM 0 HH21 ARG A 10 11.892 -3.728 -17.187 1.00 65.03 H new ATOM 0 HH22 ARG A 10 10.250 -3.892 -17.819 1.00 65.03 H new ATOM 187 N SER A 11 14.076 3.070 -12.042 1.00 51.34 N ATOM 188 CA SER A 11 14.432 4.484 -12.032 1.00 4.32 C ATOM 189 C SER A 11 15.941 4.663 -11.891 1.00 50.11 C ATOM 190 O SER A 11 16.488 5.709 -12.240 1.00 61.32 O ATOM 191 CB SER A 11 13.713 5.205 -10.890 1.00 23.33 C ATOM 192 OG SER A 11 12.566 5.890 -11.361 1.00 41.12 O ATOM 0 H SER A 11 13.535 2.765 -11.233 1.00 51.34 H new ATOM 0 HA SER A 11 14.119 4.919 -12.981 1.00 4.32 H new ATOM 0 HB2 SER A 11 13.422 4.484 -10.127 1.00 23.33 H new ATOM 0 HB3 SER A 11 14.394 5.912 -10.417 1.00 23.33 H new ATOM 0 HG SER A 11 12.124 6.341 -10.612 1.00 41.12 H new ATOM 198 N MET A 12 16.607 3.634 -11.377 1.00 40.40 N ATOM 199 CA MET A 12 18.053 3.677 -11.191 1.00 32.22 C ATOM 200 C MET A 12 18.777 3.538 -12.526 1.00 22.40 C ATOM 201 O MET A 12 19.906 4.004 -12.683 1.00 13.12 O ATOM 202 CB MET A 12 18.498 2.566 -10.237 1.00 44.53 C ATOM 203 CG MET A 12 19.884 2.022 -10.544 1.00 2.12 C ATOM 204 SD MET A 12 20.598 1.118 -9.156 1.00 51.25 S ATOM 205 CE MET A 12 22.088 0.467 -9.907 1.00 72.23 C ATOM 0 H MET A 12 16.169 2.761 -11.082 1.00 40.40 H new ATOM 0 HA MET A 12 18.311 4.643 -10.758 1.00 32.22 H new ATOM 0 HB2 MET A 12 18.484 2.948 -9.216 1.00 44.53 H new ATOM 0 HB3 MET A 12 17.778 1.749 -10.282 1.00 44.53 H new ATOM 0 HG2 MET A 12 19.828 1.364 -11.411 1.00 2.12 H new ATOM 0 HG3 MET A 12 20.543 2.848 -10.813 1.00 2.12 H new ATOM 0 HE1 MET A 12 22.641 -0.118 -9.172 1.00 72.23 H new ATOM 0 HE2 MET A 12 21.822 -0.169 -10.751 1.00 72.23 H new ATOM 0 HE3 MET A 12 22.710 1.291 -10.256 1.00 72.23 H new ATOM 215 N PHE A 13 18.122 2.893 -13.485 1.00 74.24 N ATOM 216 CA PHE A 13 18.704 2.691 -14.807 1.00 2.21 C ATOM 217 C PHE A 13 18.375 3.860 -15.731 1.00 12.34 C ATOM 218 O PHE A 13 17.464 4.648 -15.476 1.00 12.23 O ATOM 219 CB PHE A 13 18.195 1.384 -15.418 1.00 53.32 C ATOM 220 CG PHE A 13 19.075 0.203 -15.126 1.00 70.23 C ATOM 221 CD1 PHE A 13 19.134 -0.336 -13.851 1.00 51.31 C ATOM 222 CD2 PHE A 13 19.844 -0.369 -16.127 1.00 51.02 C ATOM 223 CE1 PHE A 13 19.943 -1.423 -13.579 1.00 74.21 C ATOM 224 CE2 PHE A 13 20.654 -1.457 -15.861 1.00 40.33 C ATOM 225 CZ PHE A 13 20.704 -1.984 -14.586 1.00 4.45 C ATOM 0 H PHE A 13 17.187 2.501 -13.372 1.00 74.24 H new ATOM 0 HA PHE A 13 19.787 2.634 -14.694 1.00 2.21 H new ATOM 0 HB2 PHE A 13 17.193 1.182 -15.041 1.00 53.32 H new ATOM 0 HB3 PHE A 13 18.111 1.506 -16.498 1.00 53.32 H new ATOM 0 HD1 PHE A 13 18.541 0.099 -13.060 1.00 51.31 H new ATOM 0 HD2 PHE A 13 19.810 0.040 -17.126 1.00 51.02 H new ATOM 0 HE1 PHE A 13 19.980 -1.833 -12.581 1.00 74.21 H new ATOM 0 HE2 PHE A 13 21.247 -1.895 -16.650 1.00 40.33 H new ATOM 0 HZ PHE A 13 21.337 -2.833 -14.376 1.00 4.45 H new ATOM 235 N PRO A 14 19.134 3.977 -16.830 1.00 71.13 N ATOM 236 CA PRO A 14 18.942 5.046 -17.815 1.00 5.14 C ATOM 237 C PRO A 14 17.702 4.828 -18.674 1.00 32.32 C ATOM 238 O PRO A 14 17.318 5.695 -19.459 1.00 64.31 O ATOM 239 CB PRO A 14 20.208 4.969 -18.673 1.00 34.12 C ATOM 240 CG PRO A 14 20.661 3.555 -18.553 1.00 21.13 C ATOM 241 CD PRO A 14 20.237 3.074 -17.198 1.00 23.54 C ATOM 0 HA PRO A 14 18.791 6.015 -17.340 1.00 5.14 H new ATOM 0 HB2 PRO A 14 20.000 5.231 -19.710 1.00 34.12 H new ATOM 0 HB3 PRO A 14 20.971 5.661 -18.316 1.00 34.12 H new ATOM 0 HG2 PRO A 14 20.218 2.940 -19.337 1.00 21.13 H new ATOM 0 HG3 PRO A 14 21.743 3.485 -18.666 1.00 21.13 H new ATOM 0 HD2 PRO A 14 19.909 2.035 -17.228 1.00 23.54 H new ATOM 0 HD3 PRO A 14 21.055 3.130 -16.480 1.00 23.54 H new ATOM 249 N SER A 15 17.078 3.664 -18.519 1.00 51.23 N ATOM 250 CA SER A 15 15.882 3.331 -19.284 1.00 32.20 C ATOM 251 C SER A 15 14.690 4.162 -18.818 1.00 61.13 C ATOM 252 O SER A 15 13.716 4.335 -19.550 1.00 72.34 O ATOM 253 CB SER A 15 15.563 1.841 -19.148 1.00 60.32 C ATOM 254 OG SER A 15 14.572 1.444 -20.080 1.00 50.23 O ATOM 0 H SER A 15 17.381 2.937 -17.871 1.00 51.23 H new ATOM 0 HA SER A 15 16.075 3.560 -20.332 1.00 32.20 H new ATOM 0 HB2 SER A 15 16.469 1.256 -19.305 1.00 60.32 H new ATOM 0 HB3 SER A 15 15.219 1.631 -18.135 1.00 60.32 H new ATOM 0 HG SER A 15 14.387 0.487 -19.974 1.00 50.23 H new ATOM 260 N SER A 16 14.776 4.674 -17.595 1.00 0.32 N ATOM 261 CA SER A 16 13.704 5.484 -17.028 1.00 50.34 C ATOM 262 C SER A 16 13.884 6.955 -17.393 1.00 35.10 C ATOM 263 O SER A 16 12.989 7.772 -17.178 1.00 31.20 O ATOM 264 CB SER A 16 13.665 5.325 -15.507 1.00 42.42 C ATOM 265 OG SER A 16 13.154 4.056 -15.140 1.00 70.20 O ATOM 0 H SER A 16 15.577 4.542 -16.977 1.00 0.32 H new ATOM 0 HA SER A 16 12.759 5.136 -17.446 1.00 50.34 H new ATOM 0 HB2 SER A 16 14.668 5.448 -15.100 1.00 42.42 H new ATOM 0 HB3 SER A 16 13.046 6.110 -15.072 1.00 42.42 H new ATOM 0 HG SER A 16 13.889 3.411 -15.085 1.00 70.20 H new