USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 121 hydrogens (2 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 1 ILE N :NH3+ 142:sc= -0.117 (180deg=-0.998) USER MOD Single : A 4 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.114) USER MOD Single : A 10 LYS NZ :NH3+ -142:sc= -0.22 (180deg=-1.59!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -12.353 0.435 2.533 1.00 0.00 N ATOM 2 CA ILE A 1 -11.169 0.096 1.691 1.00 0.00 C ATOM 3 C ILE A 1 -10.133 -0.669 2.520 1.00 0.00 C ATOM 4 O ILE A 1 -9.833 -0.311 3.641 1.00 0.00 O ATOM 5 CB ILE A 1 -10.605 1.444 1.242 1.00 0.00 C ATOM 6 CG1 ILE A 1 -9.484 1.212 0.226 1.00 0.00 C ATOM 7 CG2 ILE A 1 -10.047 2.194 2.452 1.00 0.00 C ATOM 8 CD1 ILE A 1 -10.089 0.970 -1.159 1.00 0.00 C ATOM 0 H1 ILE A 1 -12.700 1.382 2.279 1.00 0.00 H new ATOM 0 H2 ILE A 1 -13.106 -0.264 2.371 1.00 0.00 H new ATOM 0 H3 ILE A 1 -12.080 0.424 3.536 1.00 0.00 H new ATOM 0 HA ILE A 1 -11.431 -0.539 0.845 1.00 0.00 H new ATOM 0 HB ILE A 1 -11.398 2.035 0.783 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -8.820 2.076 0.198 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -8.880 0.355 0.525 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -9.645 3.155 2.131 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -10.844 2.358 3.177 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -9.254 1.604 2.911 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -9.290 0.805 -1.881 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -10.735 0.093 -1.126 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -10.674 1.840 -1.458 1.00 0.00 H new ATOM 22 N LEU A 2 -9.584 -1.722 1.976 1.00 0.00 N ATOM 23 CA LEU A 2 -8.569 -2.508 2.733 1.00 0.00 C ATOM 24 C LEU A 2 -7.341 -1.641 3.023 1.00 0.00 C ATOM 25 O LEU A 2 -7.257 -0.988 4.045 1.00 0.00 O ATOM 26 CB LEU A 2 -8.199 -3.670 1.811 1.00 0.00 C ATOM 27 CG LEU A 2 -9.267 -4.760 1.908 1.00 0.00 C ATOM 28 CD1 LEU A 2 -10.175 -4.695 0.680 1.00 0.00 C ATOM 29 CD2 LEU A 2 -8.590 -6.131 1.968 1.00 0.00 C ATOM 0 H LEU A 2 -9.795 -2.071 1.041 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.948 -2.856 3.694 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.115 -3.319 0.782 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.226 -4.074 2.090 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.862 -4.607 2.808 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.936 -5.472 0.749 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.656 -3.718 0.635 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.581 -4.849 -0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.350 -6.909 2.037 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.996 -6.283 1.067 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.941 -6.179 2.843 1.00 0.00 H new ATOM 41 N GLY A 3 -6.389 -1.629 2.131 1.00 0.00 N ATOM 42 CA GLY A 3 -5.168 -0.804 2.354 1.00 0.00 C ATOM 43 C GLY A 3 -4.668 -0.260 1.016 1.00 0.00 C ATOM 44 O GLY A 3 -3.732 -0.773 0.436 1.00 0.00 O ATOM 0 H GLY A 3 -6.404 -2.155 1.257 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.392 0.019 3.033 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.392 -1.405 2.827 1.00 0.00 H new ATOM 48 N LYS A 4 -5.284 0.778 0.525 1.00 0.00 N ATOM 49 CA LYS A 4 -4.844 1.360 -0.775 1.00 0.00 C ATOM 50 C LYS A 4 -3.503 2.071 -0.597 1.00 0.00 C ATOM 51 O LYS A 4 -2.632 2.000 -1.441 1.00 0.00 O ATOM 52 CB LYS A 4 -5.937 2.359 -1.155 1.00 0.00 C ATOM 53 CG LYS A 4 -6.360 2.127 -2.607 1.00 0.00 C ATOM 54 CD LYS A 4 -5.125 2.161 -3.510 1.00 0.00 C ATOM 55 CE LYS A 4 -5.345 3.171 -4.639 1.00 0.00 C ATOM 56 NZ LYS A 4 -5.207 4.506 -3.991 1.00 0.00 N ATOM 0 H LYS A 4 -6.073 1.249 0.967 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.706 0.602 -1.546 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.795 2.244 -0.493 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.572 3.378 -1.030 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.866 1.166 -2.701 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.071 2.893 -2.917 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.244 2.435 -2.929 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.938 1.171 -3.925 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.612 3.040 -5.435 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.330 3.051 -5.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.092 5.040 -4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.005 4.381 -2.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.427 5.030 -4.438 1.00 0.00 H new ATOM 70 N ILE A 5 -3.331 2.749 0.501 1.00 0.00 N ATOM 71 CA ILE A 5 -2.046 3.460 0.745 1.00 0.00 C ATOM 72 C ILE A 5 -0.959 2.449 1.117 1.00 0.00 C ATOM 73 O ILE A 5 0.209 2.647 0.845 1.00 0.00 O ATOM 74 CB ILE A 5 -2.333 4.400 1.916 1.00 0.00 C ATOM 75 CG1 ILE A 5 -3.241 5.539 1.443 1.00 0.00 C ATOM 76 CG2 ILE A 5 -1.018 4.979 2.442 1.00 0.00 C ATOM 77 CD1 ILE A 5 -2.441 6.501 0.562 1.00 0.00 C ATOM 0 H ILE A 5 -4.026 2.842 1.242 1.00 0.00 H new ATOM 0 HA ILE A 5 -1.693 4.003 -0.132 1.00 0.00 H new ATOM 0 HB ILE A 5 -2.829 3.847 2.714 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.086 5.136 0.885 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.651 6.071 2.301 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.224 5.649 3.277 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.372 4.168 2.778 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.520 5.533 1.646 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.089 7.311 0.226 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.611 6.914 1.135 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.053 5.964 -0.304 1.00 0.00 H new ATOM 89 N TRP A 6 -1.339 1.365 1.734 1.00 0.00 N ATOM 90 CA TRP A 6 -0.335 0.334 2.123 1.00 0.00 C ATOM 91 C TRP A 6 0.005 -0.547 0.918 1.00 0.00 C ATOM 92 O TRP A 6 1.101 -1.057 0.797 1.00 0.00 O ATOM 93 CB TRP A 6 -1.018 -0.486 3.220 1.00 0.00 C ATOM 94 CG TRP A 6 -0.300 -1.784 3.403 1.00 0.00 C ATOM 95 CD1 TRP A 6 -0.870 -3.008 3.302 1.00 0.00 C ATOM 96 CD2 TRP A 6 1.104 -2.011 3.717 1.00 0.00 C ATOM 97 NE1 TRP A 6 0.096 -3.971 3.534 1.00 0.00 N ATOM 98 CE2 TRP A 6 1.329 -3.406 3.793 1.00 0.00 C ATOM 99 CE3 TRP A 6 2.194 -1.152 3.940 1.00 0.00 C ATOM 100 CZ2 TRP A 6 2.590 -3.929 4.081 1.00 0.00 C ATOM 101 CZ3 TRP A 6 3.465 -1.674 4.230 1.00 0.00 C ATOM 102 CH2 TRP A 6 3.662 -3.060 4.300 1.00 0.00 C ATOM 0 H TRP A 6 -2.303 1.148 1.986 1.00 0.00 H new ATOM 0 HA TRP A 6 0.601 0.772 2.469 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.022 0.073 4.156 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.059 -0.670 2.954 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -1.909 -3.201 3.077 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.081 -4.975 3.516 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.053 -0.083 3.888 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.736 -4.998 4.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.295 -1.004 4.400 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.642 -3.456 4.523 1.00 0.00 H new ATOM 113 N GLU A 7 -0.928 -0.727 0.025 1.00 0.00 N ATOM 114 CA GLU A 7 -0.660 -1.572 -1.173 1.00 0.00 C ATOM 115 C GLU A 7 0.523 -1.008 -1.960 1.00 0.00 C ATOM 116 O GLU A 7 1.357 -1.737 -2.460 1.00 0.00 O ATOM 117 CB GLU A 7 -1.942 -1.499 -2.004 1.00 0.00 C ATOM 118 CG GLU A 7 -2.763 -2.771 -1.788 1.00 0.00 C ATOM 119 CD GLU A 7 -4.185 -2.555 -2.309 1.00 0.00 C ATOM 120 OE1 GLU A 7 -4.336 -1.834 -3.282 1.00 0.00 O ATOM 121 OE2 GLU A 7 -5.099 -3.115 -1.727 1.00 0.00 O ATOM 0 H GLU A 7 -1.865 -0.326 0.073 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.405 -2.598 -0.908 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.525 -0.624 -1.717 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.697 -1.386 -3.060 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.298 -3.609 -2.307 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.787 -3.025 -0.728 1.00 0.00 H new ATOM 128 N GLY A 8 0.601 0.287 -2.069 1.00 0.00 N ATOM 129 CA GLY A 8 1.728 0.906 -2.820 1.00 0.00 C ATOM 130 C GLY A 8 3.001 0.838 -1.975 1.00 0.00 C ATOM 131 O GLY A 8 4.092 0.697 -2.491 1.00 0.00 O ATOM 0 H GLY A 8 -0.068 0.946 -1.670 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.878 0.386 -3.766 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.493 1.943 -3.060 1.00 0.00 H new ATOM 135 N ILE A 9 2.870 0.935 -0.682 1.00 0.00 N ATOM 136 CA ILE A 9 4.075 0.874 0.194 1.00 0.00 C ATOM 137 C ILE A 9 4.805 -0.458 -0.007 1.00 0.00 C ATOM 138 O ILE A 9 5.936 -0.496 -0.450 1.00 0.00 O ATOM 139 CB ILE A 9 3.537 0.981 1.621 1.00 0.00 C ATOM 140 CG1 ILE A 9 3.142 2.432 1.908 1.00 0.00 C ATOM 141 CG2 ILE A 9 4.619 0.543 2.610 1.00 0.00 C ATOM 142 CD1 ILE A 9 2.882 2.604 3.405 1.00 0.00 C ATOM 0 H ILE A 9 1.983 1.054 -0.193 1.00 0.00 H new ATOM 0 HA ILE A 9 4.789 1.666 -0.030 1.00 0.00 H new ATOM 0 HB ILE A 9 2.664 0.337 1.729 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.936 3.106 1.586 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.250 2.696 1.341 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.235 0.620 3.627 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.902 -0.490 2.406 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.492 1.187 2.503 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.601 3.637 3.609 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.074 1.940 3.713 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.786 2.357 3.962 1.00 0.00 H new ATOM 154 N LYS A 10 4.168 -1.549 0.319 1.00 0.00 N ATOM 155 CA LYS A 10 4.826 -2.875 0.149 1.00 0.00 C ATOM 156 C LYS A 10 5.396 -3.005 -1.266 1.00 0.00 C ATOM 157 O LYS A 10 6.359 -3.708 -1.496 1.00 0.00 O ATOM 158 CB LYS A 10 3.718 -3.902 0.381 1.00 0.00 C ATOM 159 CG LYS A 10 2.575 -3.655 -0.607 1.00 0.00 C ATOM 160 CD LYS A 10 1.605 -4.836 -0.571 1.00 0.00 C ATOM 161 CE LYS A 10 2.290 -6.079 -1.144 1.00 0.00 C ATOM 162 NZ LYS A 10 2.632 -5.715 -2.548 1.00 0.00 N ATOM 0 H LYS A 10 3.221 -1.579 0.696 1.00 0.00 H new ATOM 0 HA LYS A 10 5.658 -3.014 0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.111 -4.911 0.254 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.350 -3.830 1.404 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.052 -2.733 -0.351 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.972 -3.527 -1.614 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.284 -5.025 0.453 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.710 -4.603 -1.148 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.183 -6.336 -0.574 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.629 -6.945 -1.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.487 -6.539 -3.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.021 -4.935 -2.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.627 -5.417 -2.597 1.00 0.00 H new ATOM 176 N SER A 11 4.808 -2.330 -2.216 1.00 0.00 N ATOM 177 CA SER A 11 5.320 -2.415 -3.615 1.00 0.00 C ATOM 178 C SER A 11 6.600 -1.587 -3.756 1.00 0.00 C ATOM 179 O SER A 11 7.431 -1.852 -4.603 1.00 0.00 O ATOM 180 CB SER A 11 4.205 -1.832 -4.482 1.00 0.00 C ATOM 181 OG SER A 11 3.474 -2.894 -5.082 1.00 0.00 O ATOM 0 H SER A 11 3.997 -1.725 -2.085 1.00 0.00 H new ATOM 0 HA SER A 11 5.567 -3.436 -3.905 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.542 -1.215 -3.876 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.627 -1.185 -5.251 1.00 0.00 H new ATOM 0 HG SER A 11 2.757 -2.524 -5.638 1.00 0.00 H new ATOM 187 N LEU A 12 6.765 -0.591 -2.931 1.00 0.00 N ATOM 188 CA LEU A 12 7.992 0.253 -3.015 1.00 0.00 C ATOM 189 C LEU A 12 8.889 -0.004 -1.804 1.00 0.00 C ATOM 190 O LEU A 12 9.906 -0.664 -1.898 1.00 0.00 O ATOM 191 CB LEU A 12 7.483 1.695 -3.010 1.00 0.00 C ATOM 192 CG LEU A 12 7.170 2.132 -4.441 1.00 0.00 C ATOM 193 CD1 LEU A 12 5.662 2.339 -4.594 1.00 0.00 C ATOM 194 CD2 LEU A 12 7.896 3.444 -4.744 1.00 0.00 C ATOM 0 H LEU A 12 6.104 -0.324 -2.202 1.00 0.00 H new ATOM 0 HA LEU A 12 8.585 0.035 -3.903 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.589 1.774 -2.391 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.233 2.355 -2.573 1.00 0.00 H new ATOM 0 HG LEU A 12 7.504 1.362 -5.136 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.439 2.651 -5.614 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.143 1.405 -4.378 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.328 3.109 -3.898 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.673 3.756 -5.764 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.562 4.214 -4.048 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.971 3.298 -4.636 1.00 0.00 H new ATOM 206 N PHE A 13 8.520 0.512 -0.666 1.00 0.00 N ATOM 207 CA PHE A 13 9.347 0.299 0.555 1.00 0.00 C ATOM 208 C PHE A 13 9.098 -1.100 1.124 1.00 0.00 C ATOM 209 O PHE A 13 8.711 -2.004 0.411 1.00 0.00 O ATOM 210 CB PHE A 13 8.881 1.370 1.542 1.00 0.00 C ATOM 211 CG PHE A 13 10.083 1.960 2.237 1.00 0.00 C ATOM 212 CD1 PHE A 13 11.230 2.273 1.498 1.00 0.00 C ATOM 213 CD2 PHE A 13 10.055 2.191 3.618 1.00 0.00 C ATOM 214 CE1 PHE A 13 12.347 2.814 2.137 1.00 0.00 C ATOM 215 CE2 PHE A 13 11.174 2.734 4.259 1.00 0.00 C ATOM 216 CZ PHE A 13 12.321 3.047 3.518 1.00 0.00 C ATOM 0 H PHE A 13 7.680 1.073 -0.528 1.00 0.00 H new ATOM 0 HA PHE A 13 10.415 0.373 0.349 1.00 0.00 H new ATOM 0 HB2 PHE A 13 8.330 2.150 1.017 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.200 0.936 2.274 1.00 0.00 H new ATOM 0 HD1 PHE A 13 11.251 2.096 0.433 1.00 0.00 H new ATOM 0 HD2 PHE A 13 9.170 1.950 4.188 1.00 0.00 H new ATOM 0 HE1 PHE A 13 13.232 3.053 1.566 1.00 0.00 H new ATOM 0 HE2 PHE A 13 11.153 2.912 5.324 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.185 3.468 4.011 1.00 0.00 H new HETATM 226 N NH2 A 14 9.307 -1.318 2.394 1.00 0.00 N TER 229 NH2 A 14