USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 123 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 1 SER N :NH3+ -132:sc= -3.49! (180deg=-7.34!) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 14.364 9.994 9.921 1.00 42.31 N ATOM 2 CA SER A 1 14.158 9.652 11.323 1.00 4.55 C ATOM 3 C SER A 1 14.985 8.430 11.712 1.00 53.04 C ATOM 4 O SER A 1 15.642 7.819 10.870 1.00 71.33 O ATOM 5 CB SER A 1 12.676 9.387 11.593 1.00 21.14 C ATOM 6 OG SER A 1 12.017 10.566 12.022 1.00 33.43 O ATOM 0 H1 SER A 1 14.551 11.013 9.836 1.00 42.31 H new ATOM 0 H2 SER A 1 15.176 9.461 9.549 1.00 42.31 H new ATOM 0 H3 SER A 1 13.512 9.752 9.376 1.00 42.31 H new ATOM 0 HA SER A 1 14.484 10.497 11.929 1.00 4.55 H new ATOM 0 HB2 SER A 1 12.200 9.009 10.688 1.00 21.14 H new ATOM 0 HB3 SER A 1 12.574 8.613 12.353 1.00 21.14 H new ATOM 0 HG SER A 1 11.071 10.371 12.186 1.00 33.43 H new ATOM 12 N ALA A 2 14.946 8.080 12.993 1.00 32.00 N ATOM 13 CA ALA A 2 15.689 6.930 13.494 1.00 55.13 C ATOM 14 C ALA A 2 15.007 5.623 13.102 1.00 41.43 C ATOM 15 O ALA A 2 15.621 4.558 13.136 1.00 23.51 O ATOM 16 CB ALA A 2 15.839 7.016 15.005 1.00 10.43 C ATOM 0 H ALA A 2 14.408 8.576 13.703 1.00 32.00 H new ATOM 0 HA ALA A 2 16.680 6.943 13.040 1.00 55.13 H new ATOM 0 HB1 ALA A 2 16.396 6.151 15.365 1.00 10.43 H new ATOM 0 HB2 ALA A 2 16.376 7.928 15.266 1.00 10.43 H new ATOM 0 HB3 ALA A 2 14.852 7.031 15.468 1.00 10.43 H new ATOM 22 N ALA A 3 13.734 5.713 12.730 1.00 44.50 N ATOM 23 CA ALA A 3 12.970 4.538 12.330 1.00 3.34 C ATOM 24 C ALA A 3 12.965 4.376 10.814 1.00 3.21 C ATOM 25 O ALA A 3 12.609 3.319 10.296 1.00 62.35 O ATOM 26 CB ALA A 3 11.546 4.630 12.858 1.00 41.21 C ATOM 0 H ALA A 3 13.210 6.588 12.697 1.00 44.50 H new ATOM 0 HA ALA A 3 13.450 3.659 12.761 1.00 3.34 H new ATOM 0 HB1 ALA A 3 10.987 3.746 12.552 1.00 41.21 H new ATOM 0 HB2 ALA A 3 11.565 4.689 13.946 1.00 41.21 H new ATOM 0 HB3 ALA A 3 11.065 5.521 12.455 1.00 41.21 H new ATOM 32 N GLU A 4 13.362 5.431 10.109 1.00 0.34 N ATOM 33 CA GLU A 4 13.401 5.405 8.652 1.00 62.20 C ATOM 34 C GLU A 4 14.799 5.053 8.152 1.00 61.54 C ATOM 35 O GLU A 4 14.971 4.615 7.014 1.00 33.23 O ATOM 36 CB GLU A 4 12.970 6.758 8.083 1.00 1.44 C ATOM 37 CG GLU A 4 14.121 7.730 7.886 1.00 64.05 C ATOM 38 CD GLU A 4 13.694 9.007 7.188 1.00 61.42 C ATOM 39 OE1 GLU A 4 12.585 9.500 7.479 1.00 34.20 O ATOM 40 OE2 GLU A 4 14.470 9.513 6.350 1.00 22.52 O ATOM 0 H GLU A 4 13.661 6.314 10.523 1.00 0.34 H new ATOM 0 HA GLU A 4 12.707 4.638 8.309 1.00 62.20 H new ATOM 0 HB2 GLU A 4 12.472 6.598 7.126 1.00 1.44 H new ATOM 0 HB3 GLU A 4 12.237 7.207 8.753 1.00 1.44 H new ATOM 0 HG2 GLU A 4 14.553 7.977 8.856 1.00 64.05 H new ATOM 0 HG3 GLU A 4 14.904 7.246 7.303 1.00 64.05 H new ATOM 47 N ALA A 5 15.795 5.248 9.010 1.00 71.42 N ATOM 48 CA ALA A 5 17.177 4.950 8.656 1.00 23.44 C ATOM 49 C ALA A 5 17.560 3.536 9.082 1.00 4.44 C ATOM 50 O ALA A 5 18.410 2.899 8.460 1.00 25.03 O ATOM 51 CB ALA A 5 18.115 5.966 9.290 1.00 0.42 C ATOM 0 H ALA A 5 15.670 5.611 9.955 1.00 71.42 H new ATOM 0 HA ALA A 5 17.270 5.013 7.572 1.00 23.44 H new ATOM 0 HB1 ALA A 5 19.144 5.731 9.017 1.00 0.42 H new ATOM 0 HB2 ALA A 5 17.864 6.965 8.933 1.00 0.42 H new ATOM 0 HB3 ALA A 5 18.010 5.931 10.374 1.00 0.42 H new ATOM 57 N TYR A 6 16.929 3.053 10.146 1.00 30.33 N ATOM 58 CA TYR A 6 17.206 1.716 10.657 1.00 23.43 C ATOM 59 C TYR A 6 16.485 0.656 9.830 1.00 33.24 C ATOM 60 O TYR A 6 17.110 -0.099 9.086 1.00 10.21 O ATOM 61 CB TYR A 6 16.784 1.609 12.124 1.00 51.45 C ATOM 62 CG TYR A 6 16.398 0.209 12.542 1.00 34.15 C ATOM 63 CD1 TYR A 6 17.365 -0.765 12.757 1.00 31.03 C ATOM 64 CD2 TYR A 6 15.065 -0.140 12.724 1.00 30.15 C ATOM 65 CE1 TYR A 6 17.016 -2.046 13.139 1.00 3.14 C ATOM 66 CE2 TYR A 6 14.707 -1.418 13.108 1.00 62.21 C ATOM 67 CZ TYR A 6 15.686 -2.368 13.314 1.00 44.44 C ATOM 68 OH TYR A 6 15.335 -3.642 13.696 1.00 62.15 O ATOM 0 H TYR A 6 16.222 3.567 10.672 1.00 30.33 H new ATOM 0 HA TYR A 6 18.279 1.542 10.581 1.00 23.43 H new ATOM 0 HB2 TYR A 6 17.603 1.955 12.755 1.00 51.45 H new ATOM 0 HB3 TYR A 6 15.941 2.277 12.301 1.00 51.45 H new ATOM 0 HD1 TYR A 6 18.407 -0.517 12.623 1.00 31.03 H new ATOM 0 HD2 TYR A 6 14.296 0.601 12.562 1.00 30.15 H new ATOM 0 HE1 TYR A 6 17.781 -2.792 13.300 1.00 3.14 H new ATOM 0 HE2 TYR A 6 13.666 -1.672 13.246 1.00 62.21 H new ATOM 0 HH TYR A 6 14.360 -3.703 13.776 1.00 62.15 H new ATOM 78 N ALA A 7 15.164 0.607 9.967 1.00 74.51 N ATOM 79 CA ALA A 7 14.355 -0.358 9.231 1.00 1.24 C ATOM 80 C ALA A 7 14.842 -0.499 7.793 1.00 23.33 C ATOM 81 O ALA A 7 14.937 -1.607 7.265 1.00 60.21 O ATOM 82 CB ALA A 7 12.890 0.053 9.256 1.00 4.45 C ATOM 0 H ALA A 7 14.631 1.224 10.580 1.00 74.51 H new ATOM 0 HA ALA A 7 14.457 -1.327 9.719 1.00 1.24 H new ATOM 0 HB1 ALA A 7 12.298 -0.676 8.703 1.00 4.45 H new ATOM 0 HB2 ALA A 7 12.542 0.096 10.288 1.00 4.45 H new ATOM 0 HB3 ALA A 7 12.780 1.035 8.795 1.00 4.45 H new ATOM 88 N LYS A 8 15.150 0.630 7.164 1.00 32.20 N ATOM 89 CA LYS A 8 15.628 0.633 5.787 1.00 70.24 C ATOM 90 C LYS A 8 16.596 -0.521 5.544 1.00 0.22 C ATOM 91 O LYS A 8 16.362 -1.370 4.684 1.00 15.21 O ATOM 92 CB LYS A 8 16.313 1.963 5.466 1.00 52.33 C ATOM 93 CG LYS A 8 16.331 2.296 3.984 1.00 51.12 C ATOM 94 CD LYS A 8 17.008 3.631 3.720 1.00 21.52 C ATOM 95 CE LYS A 8 16.025 4.657 3.180 1.00 50.44 C ATOM 96 NZ LYS A 8 15.790 4.485 1.719 1.00 34.23 N ATOM 0 H LYS A 8 15.077 1.555 7.587 1.00 32.20 H new ATOM 0 HA LYS A 8 14.767 0.507 5.130 1.00 70.24 H new ATOM 0 HB2 LYS A 8 15.804 2.763 6.003 1.00 52.33 H new ATOM 0 HB3 LYS A 8 17.338 1.933 5.835 1.00 52.33 H new ATOM 0 HG2 LYS A 8 16.853 1.509 3.440 1.00 51.12 H new ATOM 0 HG3 LYS A 8 15.310 2.324 3.604 1.00 51.12 H new ATOM 0 HD2 LYS A 8 17.454 4.003 4.643 1.00 21.52 H new ATOM 0 HD3 LYS A 8 17.820 3.493 3.007 1.00 21.52 H new ATOM 0 HE2 LYS A 8 15.078 4.569 3.713 1.00 50.44 H new ATOM 0 HE3 LYS A 8 16.406 5.660 3.371 1.00 50.44 H new ATOM 0 HZ1 LYS A 8 15.114 5.203 1.389 1.00 34.23 H new ATOM 0 HZ2 LYS A 8 16.689 4.595 1.208 1.00 34.23 H new ATOM 0 HZ3 LYS A 8 15.403 3.537 1.539 1.00 34.23 H new ATOM 110 N ARG A 9 17.683 -0.546 6.309 1.00 50.45 N ATOM 111 CA ARG A 9 18.686 -1.595 6.176 1.00 31.54 C ATOM 112 C ARG A 9 18.065 -2.972 6.396 1.00 54.31 C ATOM 113 O ARG A 9 18.069 -3.816 5.499 1.00 3.33 O ATOM 114 CB ARG A 9 19.823 -1.372 7.175 1.00 21.41 C ATOM 115 CG ARG A 9 20.006 0.083 7.575 1.00 60.42 C ATOM 116 CD ARG A 9 21.472 0.419 7.798 1.00 61.00 C ATOM 117 NE ARG A 9 21.896 1.572 7.008 1.00 73.34 N ATOM 118 CZ ARG A 9 23.002 2.264 7.253 1.00 44.31 C ATOM 119 NH1 ARG A 9 23.793 1.922 8.261 1.00 53.31 N ATOM 120 NH2 ARG A 9 23.321 3.301 6.489 1.00 54.34 N ATOM 0 H ARG A 9 17.891 0.148 7.027 1.00 50.45 H new ATOM 0 HA ARG A 9 19.087 -1.553 5.163 1.00 31.54 H new ATOM 0 HB2 ARG A 9 19.631 -1.964 8.070 1.00 21.41 H new ATOM 0 HB3 ARG A 9 20.753 -1.741 6.742 1.00 21.41 H new ATOM 0 HG2 ARG A 9 19.598 0.729 6.798 1.00 60.42 H new ATOM 0 HG3 ARG A 9 19.443 0.285 8.486 1.00 60.42 H new ATOM 0 HD2 ARG A 9 21.640 0.623 8.856 1.00 61.00 H new ATOM 0 HD3 ARG A 9 22.085 -0.444 7.538 1.00 61.00 H new ATOM 0 HE ARG A 9 21.310 1.861 6.225 1.00 73.34 H new ATOM 0 HH11 ARG A 9 23.552 1.125 8.851 1.00 53.31 H new ATOM 0 HH12 ARG A 9 24.642 2.456 8.447 1.00 53.31 H new ATOM 0 HH21 ARG A 9 22.716 3.567 5.712 1.00 54.34 H new ATOM 0 HH22 ARG A 9 24.171 3.832 6.679 1.00 54.34 H new ATOM 134 N ILE A 10 17.532 -3.190 7.593 1.00 33.33 N ATOM 135 CA ILE A 10 16.906 -4.463 7.930 1.00 65.33 C ATOM 136 C ILE A 10 16.220 -5.077 6.714 1.00 11.22 C ATOM 137 O ILE A 10 16.679 -6.081 6.170 1.00 11.32 O ATOM 138 CB ILE A 10 15.874 -4.302 9.061 1.00 2.12 C ATOM 139 CG1 ILE A 10 16.325 -3.218 10.042 1.00 44.41 C ATOM 140 CG2 ILE A 10 15.669 -5.625 9.784 1.00 41.03 C ATOM 141 CD1 ILE A 10 17.766 -3.360 10.479 1.00 24.24 C ATOM 0 H ILE A 10 17.521 -2.502 8.346 1.00 33.33 H new ATOM 0 HA ILE A 10 17.702 -5.126 8.269 1.00 65.33 H new ATOM 0 HB ILE A 10 14.923 -3.998 8.624 1.00 2.12 H new ATOM 0 HG12 ILE A 10 16.189 -2.241 9.579 1.00 44.41 H new ATOM 0 HG13 ILE A 10 15.683 -3.246 10.922 1.00 44.41 H new ATOM 0 HG21 ILE A 10 14.937 -5.495 10.581 1.00 41.03 H new ATOM 0 HG22 ILE A 10 15.308 -6.373 9.078 1.00 41.03 H new ATOM 0 HG23 ILE A 10 16.615 -5.956 10.212 1.00 41.03 H new ATOM 0 HD11 ILE A 10 18.016 -2.558 11.173 1.00 24.24 H new ATOM 0 HD12 ILE A 10 17.904 -4.323 10.972 1.00 24.24 H new ATOM 0 HD13 ILE A 10 18.418 -3.302 9.607 1.00 24.24 H new ATOM 153 N ALA A 11 15.118 -4.465 6.292 1.00 21.02 N ATOM 154 CA ALA A 11 14.370 -4.948 5.138 1.00 21.44 C ATOM 155 C ALA A 11 15.309 -5.430 4.038 1.00 63.41 C ATOM 156 O ALA A 11 15.041 -6.432 3.375 1.00 14.24 O ATOM 157 CB ALA A 11 13.451 -3.857 4.610 1.00 1.11 C ATOM 0 H ALA A 11 14.724 -3.634 6.732 1.00 21.02 H new ATOM 0 HA ALA A 11 13.763 -5.795 5.458 1.00 21.44 H new ATOM 0 HB1 ALA A 11 12.899 -4.232 3.748 1.00 1.11 H new ATOM 0 HB2 ALA A 11 12.749 -3.563 5.391 1.00 1.11 H new ATOM 0 HB3 ALA A 11 14.045 -2.993 4.312 1.00 1.11 H new ATOM 163 N GLU A 12 16.411 -4.710 3.849 1.00 74.32 N ATOM 164 CA GLU A 12 17.388 -5.065 2.827 1.00 63.13 C ATOM 165 C GLU A 12 18.222 -6.266 3.264 1.00 34.15 C ATOM 166 O GLU A 12 18.196 -7.318 2.627 1.00 62.23 O ATOM 167 CB GLU A 12 18.304 -3.876 2.531 1.00 41.34 C ATOM 168 CG GLU A 12 17.886 -3.075 1.309 1.00 63.13 C ATOM 169 CD GLU A 12 19.064 -2.433 0.601 1.00 12.35 C ATOM 170 OE1 GLU A 12 19.812 -3.159 -0.086 1.00 11.32 O ATOM 171 OE2 GLU A 12 19.237 -1.203 0.736 1.00 73.04 O ATOM 0 H GLU A 12 16.649 -3.879 4.390 1.00 74.32 H new ATOM 0 HA GLU A 12 16.845 -5.332 1.920 1.00 63.13 H new ATOM 0 HB2 GLU A 12 18.321 -3.217 3.399 1.00 41.34 H new ATOM 0 HB3 GLU A 12 19.321 -4.239 2.386 1.00 41.34 H new ATOM 0 HG2 GLU A 12 17.361 -3.729 0.613 1.00 63.13 H new ATOM 0 HG3 GLU A 12 17.182 -2.300 1.611 1.00 63.13 H new ATOM 178 N ALA A 13 18.960 -6.100 4.357 1.00 51.10 N ATOM 179 CA ALA A 13 19.800 -7.170 4.881 1.00 12.44 C ATOM 180 C ALA A 13 18.968 -8.398 5.235 1.00 13.52 C ATOM 181 O ALA A 13 19.509 -9.473 5.488 1.00 32.45 O ATOM 182 CB ALA A 13 20.573 -6.685 6.099 1.00 50.21 C ATOM 0 H ALA A 13 18.993 -5.235 4.896 1.00 51.10 H new ATOM 0 HA ALA A 13 20.509 -7.456 4.104 1.00 12.44 H new ATOM 0 HB1 ALA A 13 21.196 -7.494 6.480 1.00 50.21 H new ATOM 0 HB2 ALA A 13 21.204 -5.842 5.817 1.00 50.21 H new ATOM 0 HB3 ALA A 13 19.873 -6.371 6.873 1.00 50.21 H new ATOM 188 N MET A 14 17.650 -8.229 5.251 1.00 14.24 N ATOM 189 CA MET A 14 16.743 -9.325 5.574 1.00 1.41 C ATOM 190 C MET A 14 16.067 -9.860 4.316 1.00 44.34 C ATOM 191 O MET A 14 15.152 -10.679 4.392 1.00 64.02 O ATOM 192 CB MET A 14 15.685 -8.861 6.577 1.00 22.13 C ATOM 193 CG MET A 14 14.423 -8.321 5.924 1.00 64.11 C ATOM 194 SD MET A 14 13.231 -7.698 7.125 1.00 63.42 S ATOM 195 CE MET A 14 11.710 -7.823 6.188 1.00 40.03 C ATOM 0 H MET A 14 17.186 -7.344 5.044 1.00 14.24 H new ATOM 0 HA MET A 14 17.329 -10.129 6.020 1.00 1.41 H new ATOM 0 HB2 MET A 14 15.420 -9.696 7.225 1.00 22.13 H new ATOM 0 HB3 MET A 14 16.114 -8.087 7.214 1.00 22.13 H new ATOM 0 HG2 MET A 14 14.690 -7.521 5.234 1.00 64.11 H new ATOM 0 HG3 MET A 14 13.958 -9.110 5.333 1.00 64.11 H new ATOM 0 HE1 MET A 14 10.877 -7.473 6.798 1.00 40.03 H new ATOM 0 HE2 MET A 14 11.785 -7.210 5.290 1.00 40.03 H new ATOM 0 HE3 MET A 14 11.541 -8.862 5.905 1.00 40.03 H new ATOM 205 N ALA A 15 16.524 -9.391 3.159 1.00 3.20 N ATOM 206 CA ALA A 15 15.965 -9.824 1.885 1.00 53.24 C ATOM 207 C ALA A 15 16.994 -10.597 1.068 1.00 61.24 C ATOM 208 O ALA A 15 16.709 -11.679 0.553 1.00 13.14 O ATOM 209 CB ALA A 15 15.455 -8.625 1.097 1.00 25.54 C ATOM 0 H ALA A 15 17.280 -8.711 3.079 1.00 3.20 H new ATOM 0 HA ALA A 15 15.129 -10.491 2.092 1.00 53.24 H new ATOM 0 HB1 ALA A 15 15.040 -8.963 0.148 1.00 25.54 H new ATOM 0 HB2 ALA A 15 14.681 -8.116 1.670 1.00 25.54 H new ATOM 0 HB3 ALA A 15 16.279 -7.937 0.908 1.00 25.54 H new ATOM 215 N LYS A 16 18.193 -10.036 0.951 1.00 53.22 N ATOM 216 CA LYS A 16 19.266 -10.672 0.197 1.00 61.34 C ATOM 217 C LYS A 16 19.213 -12.189 0.349 1.00 21.14 C ATOM 218 O LYS A 16 19.137 -12.920 -0.637 1.00 54.23 O ATOM 219 CB LYS A 16 20.626 -10.149 0.665 1.00 71.14 C ATOM 220 CG LYS A 16 21.489 -9.606 -0.461 1.00 52.21 C ATOM 221 CD LYS A 16 22.798 -10.369 -0.578 1.00 53.53 C ATOM 222 CE LYS A 16 23.848 -9.562 -1.326 1.00 50.33 C ATOM 223 NZ LYS A 16 25.224 -10.068 -1.067 1.00 44.52 N ATOM 0 H LYS A 16 18.446 -9.141 1.370 1.00 53.22 H new ATOM 0 HA LYS A 16 19.132 -10.425 -0.856 1.00 61.34 H new ATOM 0 HB2 LYS A 16 20.469 -9.362 1.403 1.00 71.14 H new ATOM 0 HB3 LYS A 16 21.163 -10.954 1.167 1.00 71.14 H new ATOM 0 HG2 LYS A 16 20.944 -9.671 -1.402 1.00 52.21 H new ATOM 0 HG3 LYS A 16 21.697 -8.550 -0.285 1.00 52.21 H new ATOM 0 HD2 LYS A 16 23.167 -10.615 0.418 1.00 53.53 H new ATOM 0 HD3 LYS A 16 22.626 -11.312 -1.096 1.00 53.53 H new ATOM 0 HE2 LYS A 16 23.642 -9.601 -2.396 1.00 50.33 H new ATOM 0 HE3 LYS A 16 23.783 -8.516 -1.027 1.00 50.33 H new ATOM 0 HZ1 LYS A 16 25.911 -9.492 -1.594 1.00 44.52 H new ATOM 0 HZ2 LYS A 16 25.430 -10.007 -0.049 1.00 44.52 H new ATOM 0 HZ3 LYS A 16 25.293 -11.059 -1.376 1.00 44.52 H new ATOM 237 N GLY A 17 19.253 -12.656 1.594 1.00 40.12 N ATOM 238 CA GLY A 17 19.207 -14.083 1.852 1.00 22.25 C ATOM 239 C GLY A 17 19.578 -14.426 3.282 1.00 50.42 C ATOM 240 O GLY A 17 20.182 -13.615 3.985 1.00 72.25 O ATOM 0 H GLY A 17 19.316 -12.071 2.427 1.00 40.12 H new ATOM 0 HA2 GLY A 17 18.205 -14.455 1.641 1.00 22.25 H new ATOM 0 HA3 GLY A 17 19.887 -14.594 1.171 1.00 22.25 H new TER 244 GLY A 17