USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 95 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 4 SER OG : rot -53:sc= 0.0518 USER MOD Single : A 8 LYS NZ :NH3+ 168:sc=-0.00442 (180deg=-0.129) USER MOD Single : A 9 LYS NZ :NH3+ -115:sc= -0.893 (180deg=-2.54!) USER MOD Single : A 11 HIS : no HD1:sc= -0.182 X(o=-0.18,f=-0.0095) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ALA A 3 2.048 -2.837 -6.503 1.00 35.32 N ATOM 36 CA ALA A 3 2.874 -2.879 -7.703 1.00 62.01 C ATOM 37 C ALA A 3 2.534 -1.729 -8.645 1.00 50.21 C ATOM 38 O ALA A 3 1.367 -1.371 -8.806 1.00 22.33 O ATOM 39 CB ALA A 3 2.705 -4.214 -8.414 1.00 12.31 C ATOM 0 HA ALA A 3 3.916 -2.770 -7.401 1.00 62.01 H new ATOM 0 HB1 ALA A 3 3.328 -4.231 -9.308 1.00 12.31 H new ATOM 0 HB2 ALA A 3 3.005 -5.022 -7.747 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.661 -4.346 -8.696 1.00 12.31 H new ATOM 45 N SER A 4 3.559 -1.153 -9.264 1.00 12.13 N ATOM 46 CA SER A 4 3.368 -0.040 -10.186 1.00 14.13 C ATOM 47 C SER A 4 2.594 1.092 -9.519 1.00 5.10 C ATOM 48 O SER A 4 1.826 1.802 -10.168 1.00 65.25 O ATOM 49 CB SER A 4 2.628 -0.510 -11.440 1.00 53.50 C ATOM 50 OG SER A 4 2.838 0.381 -12.521 1.00 24.24 O ATOM 0 H SER A 4 4.531 -1.439 -9.144 1.00 12.13 H new ATOM 0 HA SER A 4 4.351 0.335 -10.472 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.970 -1.508 -11.715 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.561 -0.586 -11.229 1.00 53.50 H new ATOM 0 HG SER A 4 2.611 1.293 -12.242 1.00 24.24 H new ATOM 56 N GLY A 5 2.799 1.253 -8.215 1.00 74.25 N ATOM 57 CA GLY A 5 2.114 2.300 -7.480 1.00 54.24 C ATOM 58 C GLY A 5 0.606 2.142 -7.516 1.00 20.44 C ATOM 59 O GLY A 5 -0.132 3.095 -7.270 1.00 51.23 O ATOM 0 H GLY A 5 3.427 0.677 -7.655 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.452 2.293 -6.444 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.385 3.270 -7.898 1.00 54.24 H new ATOM 63 N CYS A 6 0.147 0.935 -7.828 1.00 51.44 N ATOM 64 CA CYS A 6 -1.283 0.654 -7.899 1.00 22.12 C ATOM 65 C CYS A 6 -1.971 1.001 -6.583 1.00 32.42 C ATOM 66 O CYS A 6 -1.320 1.401 -5.616 1.00 41.43 O ATOM 67 CB CYS A 6 -1.518 -0.819 -8.238 1.00 62.14 C ATOM 68 SG CYS A 6 -1.598 -1.168 -10.024 1.00 73.32 S ATOM 0 H CYS A 6 0.744 0.135 -8.036 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.711 1.274 -8.687 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.718 -1.414 -7.798 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.449 -1.144 -7.773 1.00 62.14 H new ATOM 73 N ARG A 7 -3.290 0.844 -6.552 1.00 23.04 N ATOM 74 CA ARG A 7 -4.067 1.141 -5.354 1.00 41.31 C ATOM 75 C ARG A 7 -4.445 -0.142 -4.620 1.00 21.14 C ATOM 76 O ARG A 7 -4.645 -1.189 -5.237 1.00 45.42 O ATOM 77 CB ARG A 7 -5.329 1.923 -5.720 1.00 43.14 C ATOM 78 CG ARG A 7 -5.107 3.423 -5.829 1.00 71.51 C ATOM 79 CD ARG A 7 -5.112 4.086 -4.461 1.00 54.43 C ATOM 80 NE ARG A 7 -6.415 3.987 -3.809 1.00 40.42 N ATOM 81 CZ ARG A 7 -6.628 4.314 -2.539 1.00 3.22 C ATOM 82 NH1 ARG A 7 -5.629 4.758 -1.788 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -7.843 4.196 -2.017 1.00 14.11 N ATOM 0 H ARG A 7 -3.843 0.513 -7.342 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.450 1.749 -4.692 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -5.714 1.551 -6.670 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.095 1.731 -4.969 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.156 3.616 -6.325 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -5.886 3.863 -6.451 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -4.355 3.621 -3.830 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -4.838 5.136 -4.566 1.00 54.43 H new ATOM 0 HE ARG A 7 -7.205 3.648 -4.359 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -4.694 4.849 -2.185 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -5.796 5.008 -0.813 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -8.614 3.854 -2.591 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -8.006 4.447 -1.042 1.00 14.11 H new ATOM 97 N LYS A 8 -4.543 -0.053 -3.297 1.00 1.13 N ATOM 98 CA LYS A 8 -4.899 -1.205 -2.478 1.00 71.30 C ATOM 99 C LYS A 8 -6.405 -1.440 -2.492 1.00 21.10 C ATOM 100 O LYS A 8 -7.174 -0.581 -2.926 1.00 70.40 O ATOM 101 CB LYS A 8 -4.418 -1.000 -1.039 1.00 72.54 C ATOM 102 CG LYS A 8 -3.091 -1.676 -0.739 1.00 44.53 C ATOM 103 CD LYS A 8 -3.277 -3.145 -0.398 1.00 70.32 C ATOM 104 CE LYS A 8 -1.962 -3.797 -0.001 1.00 5.21 C ATOM 105 NZ LYS A 8 -1.457 -3.279 1.300 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.381 0.805 -2.770 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.409 -2.083 -2.899 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.324 0.068 -0.845 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.174 -1.383 -0.354 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -2.431 -1.583 -1.602 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.603 -1.168 0.092 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -3.993 -3.242 0.418 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -3.699 -3.668 -1.256 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -2.097 -4.876 0.066 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -1.218 -3.617 -0.777 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -0.678 -3.882 1.635 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -1.113 -2.306 1.176 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -2.227 -3.287 1.999 1.00 31.55 H new ATOM 119 N LYS A 9 -6.823 -2.607 -2.015 1.00 71.40 N ATOM 120 CA LYS A 9 -8.239 -2.955 -1.970 1.00 54.21 C ATOM 121 C LYS A 9 -8.602 -3.585 -0.630 1.00 13.31 C ATOM 122 O LYS A 9 -7.731 -4.054 0.103 1.00 11.22 O ATOM 123 CB LYS A 9 -8.584 -3.916 -3.109 1.00 75.11 C ATOM 124 CG LYS A 9 -7.995 -3.511 -4.449 1.00 0.41 C ATOM 125 CD LYS A 9 -8.471 -4.423 -5.567 1.00 54.23 C ATOM 126 CE LYS A 9 -7.921 -5.832 -5.409 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.784 -6.669 -4.530 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.200 -3.330 -1.653 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.818 -2.039 -2.088 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.227 -4.913 -2.852 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.668 -3.980 -3.203 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.275 -2.482 -4.674 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -6.907 -3.541 -4.393 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.561 -4.455 -5.573 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.159 -4.015 -6.528 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -7.838 -6.301 -6.389 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -6.915 -5.785 -4.992 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -8.260 -6.922 -3.668 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.638 -6.135 -4.271 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -9.058 -7.536 -5.036 1.00 3.32 H new ATOM 141 N ARG A 10 -9.893 -3.593 -0.316 1.00 42.35 N ATOM 142 CA ARG A 10 -10.372 -4.166 0.936 1.00 52.01 C ATOM 143 C ARG A 10 -9.935 -5.622 1.069 1.00 11.11 C ATOM 144 O ARG A 10 -9.661 -6.101 2.171 1.00 74.55 O ATOM 145 CB ARG A 10 -11.897 -4.071 1.016 1.00 51.12 C ATOM 146 CG ARG A 10 -12.471 -4.593 2.322 1.00 13.14 C ATOM 147 CD ARG A 10 -13.826 -3.969 2.624 1.00 34.00 C ATOM 148 NE ARG A 10 -14.852 -4.980 2.865 1.00 21.21 N ATOM 149 CZ ARG A 10 -15.370 -5.744 1.910 1.00 24.23 C ATOM 150 NH1 ARG A 10 -14.961 -5.612 0.655 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -16.301 -6.641 2.207 1.00 23.03 N ATOM 0 H ARG A 10 -10.627 -3.209 -0.912 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.936 -3.597 1.757 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -12.195 -3.030 0.888 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -12.332 -4.631 0.188 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -12.572 -5.677 2.269 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -11.780 -4.377 3.137 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -13.741 -3.323 3.498 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -14.129 -3.337 1.789 1.00 34.00 H new ATOM 0 HE ARG A 10 -15.189 -5.106 3.819 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -14.247 -4.922 0.421 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -15.361 -6.200 -0.076 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -16.620 -6.745 3.170 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -16.698 -7.227 1.472 1.00 23.03 H new ATOM 165 N HIS A 11 -9.873 -6.322 -0.059 1.00 63.14 N ATOM 166 CA HIS A 11 -9.470 -7.723 -0.069 1.00 63.21 C ATOM 167 C HIS A 11 -7.987 -7.865 0.264 1.00 34.14 C ATOM 168 O HIS A 11 -7.520 -8.947 0.616 1.00 62.34 O ATOM 169 CB HIS A 11 -9.761 -8.351 -1.432 1.00 2.34 C ATOM 170 CG HIS A 11 -11.221 -8.540 -1.705 1.00 33.15 C ATOM 171 ND1 HIS A 11 -11.732 -9.655 -2.334 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.283 -7.746 -1.428 1.00 60.12 C ATOM 173 CE1 HIS A 11 -13.044 -9.540 -2.435 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.404 -8.390 -1.893 1.00 71.45 N ATOM 0 H HIS A 11 -10.097 -5.941 -0.978 1.00 63.14 H new ATOM 0 HA HIS A 11 -10.047 -8.246 0.694 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.333 -7.721 -2.212 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.261 -9.317 -1.492 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -12.254 -6.786 -0.934 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -13.709 -10.263 -2.884 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.359 -8.038 -1.830 1.00 71.45 H new ATOM 182 N GLY A 12 -7.252 -6.763 0.147 1.00 2.32 N ATOM 183 CA GLY A 12 -5.830 -6.786 0.437 1.00 52.31 C ATOM 184 C GLY A 12 -4.982 -6.748 -0.818 1.00 72.04 C ATOM 185 O GLY A 12 -3.793 -6.437 -0.764 1.00 53.04 O ATOM 0 H GLY A 12 -7.616 -5.855 -0.143 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.577 -5.934 1.068 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.593 -7.685 1.005 1.00 52.31 H new ATOM 189 N GLY A 13 -5.593 -7.067 -1.954 1.00 52.32 N ATOM 190 CA GLY A 13 -4.871 -7.064 -3.213 1.00 72.10 C ATOM 191 C GLY A 13 -4.729 -5.672 -3.797 1.00 54.41 C ATOM 192 O GLY A 13 -4.998 -4.678 -3.123 1.00 73.41 O ATOM 0 H GLY A 13 -6.576 -7.328 -2.025 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -3.881 -7.494 -3.061 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.390 -7.703 -3.927 1.00 72.10 H new ATOM 196 N CYS A 14 -4.306 -5.601 -5.055 1.00 62.11 N ATOM 197 CA CYS A 14 -4.126 -4.322 -5.729 1.00 14.51 C ATOM 198 C CYS A 14 -5.123 -4.167 -6.875 1.00 15.33 C ATOM 199 O CYS A 14 -5.603 -5.154 -7.431 1.00 61.41 O ATOM 200 CB CYS A 14 -2.697 -4.197 -6.262 1.00 44.31 C ATOM 201 SG CYS A 14 -1.412 -4.639 -5.049 1.00 42.51 S ATOM 0 H CYS A 14 -4.082 -6.415 -5.628 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.306 -3.529 -5.003 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.590 -4.836 -7.138 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.532 -3.172 -6.593 1.00 44.31 H new ATOM 0 HG CYS A 14 -0.238 -4.504 -5.592 1.00 42.51 H new ATOM 206 N SER A 15 -5.427 -2.920 -7.223 1.00 43.14 N ATOM 207 CA SER A 15 -6.369 -2.635 -8.299 1.00 44.33 C ATOM 208 C SER A 15 -5.679 -1.896 -9.442 1.00 53.15 C ATOM 209 O SER A 15 -5.554 -0.671 -9.419 1.00 4.22 O ATOM 210 CB SER A 15 -7.541 -1.804 -7.773 1.00 62.42 C ATOM 211 OG SER A 15 -8.711 -2.031 -8.540 1.00 33.25 O ATOM 0 H SER A 15 -5.035 -2.092 -6.775 1.00 43.14 H new ATOM 0 HA SER A 15 -6.748 -3.584 -8.678 1.00 44.33 H new ATOM 0 HB2 SER A 15 -7.731 -2.057 -6.730 1.00 62.42 H new ATOM 0 HB3 SER A 15 -7.283 -0.745 -7.802 1.00 62.42 H new ATOM 0 HG SER A 15 -9.446 -1.490 -8.183 1.00 33.25 H new ATOM 217 N CYS A 16 -5.235 -2.650 -10.442 1.00 24.54 N ATOM 218 CA CYS A 16 -4.557 -2.069 -11.595 1.00 0.51 C ATOM 219 C CYS A 16 -5.475 -2.055 -12.815 1.00 2.04 C ATOM 220 O CYS A 16 -6.450 -2.802 -12.878 1.00 12.32 O ATOM 221 CB CYS A 16 -3.282 -2.853 -11.911 1.00 43.33 C ATOM 222 SG CYS A 16 -2.199 -3.125 -10.471 1.00 45.03 S ATOM 0 H CYS A 16 -5.332 -3.665 -10.477 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.292 -1.041 -11.350 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -3.558 -3.820 -12.332 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -2.721 -2.319 -12.678 1.00 43.33 H new