USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=4 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+ -140:sc= -0.307 (180deg=-1.83!) 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 -163:sc= 0 (180deg=-0.0638) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 12.471 9.579 9.479 1.00 55.03 N ATOM 2 CA SER A 1 12.521 9.387 10.923 1.00 30.13 C ATOM 3 C SER A 1 13.594 8.370 11.299 1.00 64.11 C ATOM 4 O SER A 1 14.174 7.715 10.433 1.00 5.14 O ATOM 5 CB SER A 1 11.159 8.925 11.445 1.00 23.35 C ATOM 6 OG SER A 1 10.159 9.896 11.192 1.00 43.21 O ATOM 0 H1 SER A 1 12.327 10.587 9.268 1.00 55.03 H new ATOM 0 H2 SER A 1 13.366 9.261 9.055 1.00 55.03 H new ATOM 0 H3 SER A 1 11.684 9.026 9.082 1.00 55.03 H new ATOM 0 HA SER A 1 12.773 10.342 11.383 1.00 30.13 H new ATOM 0 HB2 SER A 1 10.884 7.983 10.970 1.00 23.35 H new ATOM 0 HB3 SER A 1 11.222 8.735 12.516 1.00 23.35 H new ATOM 0 HG SER A 1 9.298 9.576 11.534 1.00 43.21 H new ATOM 12 N ALA A 2 13.853 8.244 12.596 1.00 31.24 N ATOM 13 CA ALA A 2 14.854 7.306 13.088 1.00 24.12 C ATOM 14 C ALA A 2 14.586 5.896 12.574 1.00 74.25 C ATOM 15 O ALA A 2 15.485 5.230 12.062 1.00 21.42 O ATOM 16 CB ALA A 2 14.887 7.317 14.609 1.00 15.43 C ATOM 0 H ALA A 2 13.383 8.780 13.325 1.00 31.24 H new ATOM 0 HA ALA A 2 15.827 7.623 12.712 1.00 24.12 H new ATOM 0 HB1 ALA A 2 15.639 6.612 14.962 1.00 15.43 H new ATOM 0 HB2 ALA A 2 15.136 8.318 14.960 1.00 15.43 H new ATOM 0 HB3 ALA A 2 13.910 7.029 14.996 1.00 15.43 H new ATOM 22 N ALA A 3 13.342 5.447 12.713 1.00 45.01 N ATOM 23 CA ALA A 3 12.955 4.116 12.261 1.00 45.52 C ATOM 24 C ALA A 3 13.084 3.992 10.746 1.00 2.34 C ATOM 25 O ALA A 3 13.115 2.887 10.206 1.00 1.21 O ATOM 26 CB ALA A 3 11.532 3.803 12.699 1.00 45.31 C ATOM 0 H ALA A 3 12.586 5.986 13.135 1.00 45.01 H new ATOM 0 HA ALA A 3 13.631 3.393 12.717 1.00 45.52 H new ATOM 0 HB1 ALA A 3 11.256 2.806 12.355 1.00 45.31 H new ATOM 0 HB2 ALA A 3 11.469 3.842 13.787 1.00 45.31 H new ATOM 0 HB3 ALA A 3 10.850 4.537 12.270 1.00 45.31 H new ATOM 32 N GLU A 4 13.158 5.133 10.068 1.00 42.02 N ATOM 33 CA GLU A 4 13.282 5.150 8.615 1.00 51.11 C ATOM 34 C GLU A 4 14.747 5.077 8.193 1.00 55.23 C ATOM 35 O GLU A 4 15.061 4.674 7.074 1.00 65.14 O ATOM 36 CB GLU A 4 12.637 6.413 8.041 1.00 55.12 C ATOM 37 CG GLU A 4 11.138 6.493 8.279 1.00 1.34 C ATOM 38 CD GLU A 4 10.387 7.058 7.089 1.00 2.33 C ATOM 39 OE1 GLU A 4 10.008 6.269 6.199 1.00 70.02 O ATOM 40 OE2 GLU A 4 10.179 8.289 7.048 1.00 22.20 O ATOM 0 H GLU A 4 13.134 6.056 10.501 1.00 42.02 H new ATOM 0 HA GLU A 4 12.764 4.275 8.221 1.00 51.11 H new ATOM 0 HB2 GLU A 4 13.114 7.288 8.484 1.00 55.12 H new ATOM 0 HB3 GLU A 4 12.829 6.454 6.969 1.00 55.12 H new ATOM 0 HG2 GLU A 4 10.756 5.497 8.505 1.00 1.34 H new ATOM 0 HG3 GLU A 4 10.946 7.114 9.154 1.00 1.34 H new ATOM 47 N ALA A 5 15.637 5.471 9.097 1.00 2.21 N ATOM 48 CA ALA A 5 17.068 5.449 8.820 1.00 41.51 C ATOM 49 C ALA A 5 17.679 4.103 9.192 1.00 72.55 C ATOM 50 O ALA A 5 18.676 3.679 8.606 1.00 55.14 O ATOM 51 CB ALA A 5 17.768 6.573 9.570 1.00 51.44 C ATOM 0 H ALA A 5 15.393 5.809 10.028 1.00 2.21 H new ATOM 0 HA ALA A 5 17.208 5.598 7.749 1.00 41.51 H new ATOM 0 HB1 ALA A 5 18.836 6.545 9.354 1.00 51.44 H new ATOM 0 HB2 ALA A 5 17.359 7.532 9.253 1.00 51.44 H new ATOM 0 HB3 ALA A 5 17.611 6.448 10.641 1.00 51.44 H new ATOM 57 N TYR A 6 17.076 3.434 10.168 1.00 12.23 N ATOM 58 CA TYR A 6 17.563 2.136 10.620 1.00 14.22 C ATOM 59 C TYR A 6 17.029 1.015 9.733 1.00 4.40 C ATOM 60 O TYR A 6 17.778 0.400 8.974 1.00 33.14 O ATOM 61 CB TYR A 6 17.151 1.891 12.073 1.00 43.31 C ATOM 62 CG TYR A 6 17.014 0.427 12.425 1.00 52.33 C ATOM 63 CD1 TYR A 6 18.135 -0.373 12.603 1.00 63.23 C ATOM 64 CD2 TYR A 6 15.762 -0.155 12.580 1.00 31.22 C ATOM 65 CE1 TYR A 6 18.014 -1.711 12.923 1.00 21.43 C ATOM 66 CE2 TYR A 6 15.631 -1.492 12.902 1.00 22.33 C ATOM 67 CZ TYR A 6 16.760 -2.266 13.072 1.00 22.23 C ATOM 68 OH TYR A 6 16.635 -3.599 13.393 1.00 3.41 O ATOM 0 H TYR A 6 16.249 3.769 10.662 1.00 12.23 H new ATOM 0 HA TYR A 6 18.651 2.141 10.553 1.00 14.22 H new ATOM 0 HB2 TYR A 6 17.889 2.347 12.733 1.00 43.31 H new ATOM 0 HB3 TYR A 6 16.202 2.392 12.262 1.00 43.31 H new ATOM 0 HD1 TYR A 6 19.118 0.059 12.489 1.00 63.23 H new ATOM 0 HD2 TYR A 6 14.876 0.448 12.446 1.00 31.22 H new ATOM 0 HE1 TYR A 6 18.896 -2.319 13.056 1.00 21.43 H new ATOM 0 HE2 TYR A 6 14.650 -1.929 13.020 1.00 22.33 H new ATOM 0 HH TYR A 6 15.685 -3.831 13.462 1.00 3.41 H new ATOM 78 N ALA A 7 15.730 0.757 9.834 1.00 32.04 N ATOM 79 CA ALA A 7 15.094 -0.287 9.040 1.00 23.13 C ATOM 80 C ALA A 7 15.528 -0.207 7.581 1.00 62.44 C ATOM 81 O ALA A 7 15.422 -1.182 6.836 1.00 31.31 O ATOM 82 CB ALA A 7 13.580 -0.185 9.149 1.00 1.01 C ATOM 0 H ALA A 7 15.097 1.257 10.458 1.00 32.04 H new ATOM 0 HA ALA A 7 15.411 -1.253 9.434 1.00 23.13 H new ATOM 0 HB1 ALA A 7 13.118 -0.971 8.551 1.00 1.01 H new ATOM 0 HB2 ALA A 7 13.282 -0.299 10.191 1.00 1.01 H new ATOM 0 HB3 ALA A 7 13.254 0.788 8.783 1.00 1.01 H new ATOM 88 N LYS A 8 16.017 0.960 7.177 1.00 42.15 N ATOM 89 CA LYS A 8 16.468 1.168 5.806 1.00 63.04 C ATOM 90 C LYS A 8 17.330 0.001 5.333 1.00 15.04 C ATOM 91 O LYS A 8 16.908 -0.792 4.491 1.00 25.55 O ATOM 92 CB LYS A 8 17.258 2.474 5.699 1.00 2.44 C ATOM 93 CG LYS A 8 17.111 3.167 4.356 1.00 70.35 C ATOM 94 CD LYS A 8 18.344 3.986 4.013 1.00 55.54 C ATOM 95 CE LYS A 8 17.970 5.381 3.535 1.00 51.42 C ATOM 96 NZ LYS A 8 17.559 5.386 2.104 1.00 74.24 N ATOM 0 H LYS A 8 16.111 1.777 7.780 1.00 42.15 H new ATOM 0 HA LYS A 8 15.587 1.229 5.167 1.00 63.04 H new ATOM 0 HB2 LYS A 8 16.930 3.153 6.486 1.00 2.44 H new ATOM 0 HB3 LYS A 8 18.313 2.266 5.877 1.00 2.44 H new ATOM 0 HG2 LYS A 8 16.940 2.423 3.578 1.00 70.35 H new ATOM 0 HG3 LYS A 8 16.236 3.816 4.374 1.00 70.35 H new ATOM 0 HD2 LYS A 8 18.988 4.061 4.889 1.00 55.54 H new ATOM 0 HD3 LYS A 8 18.917 3.476 3.239 1.00 55.54 H new ATOM 0 HE2 LYS A 8 17.156 5.769 4.148 1.00 51.42 H new ATOM 0 HE3 LYS A 8 18.819 6.051 3.671 1.00 51.42 H new ATOM 0 HZ1 LYS A 8 17.312 6.355 1.817 1.00 74.24 H new ATOM 0 HZ2 LYS A 8 18.344 5.040 1.516 1.00 74.24 H new ATOM 0 HZ3 LYS A 8 16.733 4.767 1.978 1.00 74.24 H new ATOM 110 N ARG A 9 18.536 -0.098 5.882 1.00 41.14 N ATOM 111 CA ARG A 9 19.456 -1.168 5.516 1.00 31.41 C ATOM 112 C ARG A 9 18.818 -2.535 5.745 1.00 32.43 C ATOM 113 O ARG A 9 18.658 -3.321 4.811 1.00 60.12 O ATOM 114 CB ARG A 9 20.750 -1.056 6.324 1.00 0.22 C ATOM 115 CG ARG A 9 20.569 -0.377 7.672 1.00 22.32 C ATOM 116 CD ARG A 9 20.958 1.092 7.613 1.00 22.42 C ATOM 117 NE ARG A 9 20.679 1.783 8.869 1.00 32.30 N ATOM 118 CZ ARG A 9 21.403 1.626 9.971 1.00 23.43 C ATOM 119 NH1 ARG A 9 22.445 0.806 9.972 1.00 4.04 N ATOM 120 NH2 ARG A 9 21.086 2.290 11.075 1.00 20.34 N ATOM 0 H ARG A 9 18.899 0.550 6.582 1.00 41.14 H new ATOM 0 HA ARG A 9 19.688 -1.067 4.456 1.00 31.41 H new ATOM 0 HB2 ARG A 9 21.158 -2.055 6.481 1.00 0.22 H new ATOM 0 HB3 ARG A 9 21.485 -0.500 5.742 1.00 0.22 H new ATOM 0 HG2 ARG A 9 19.530 -0.467 7.989 1.00 22.32 H new ATOM 0 HG3 ARG A 9 21.176 -0.885 8.421 1.00 22.32 H new ATOM 0 HD2 ARG A 9 22.020 1.177 7.381 1.00 22.42 H new ATOM 0 HD3 ARG A 9 20.415 1.579 6.803 1.00 22.42 H new ATOM 0 HE ARG A 9 19.884 2.421 8.902 1.00 32.30 H new ATOM 0 HH11 ARG A 9 22.692 0.294 9.125 1.00 4.04 H new ATOM 0 HH12 ARG A 9 23.000 0.687 10.820 1.00 4.04 H new ATOM 0 HH21 ARG A 9 20.285 2.922 11.078 1.00 20.34 H new ATOM 0 HH22 ARG A 9 21.643 2.169 11.921 1.00 20.34 H new ATOM 134 N ILE A 10 18.456 -2.812 6.994 1.00 42.14 N ATOM 135 CA ILE A 10 17.835 -4.083 7.345 1.00 64.12 C ATOM 136 C ILE A 10 16.920 -4.575 6.229 1.00 43.15 C ATOM 137 O ILE A 10 17.228 -5.551 5.545 1.00 55.11 O ATOM 138 CB ILE A 10 17.023 -3.972 8.648 1.00 15.41 C ATOM 139 CG1 ILE A 10 17.694 -2.991 9.611 1.00 1.34 C ATOM 140 CG2 ILE A 10 16.871 -5.340 9.297 1.00 42.54 C ATOM 141 CD1 ILE A 10 19.180 -3.224 9.773 1.00 32.21 C ATOM 0 H ILE A 10 18.582 -2.173 7.779 1.00 42.14 H new ATOM 0 HA ILE A 10 18.644 -4.799 7.491 1.00 64.12 H new ATOM 0 HB ILE A 10 16.029 -3.594 8.408 1.00 15.41 H new ATOM 0 HG12 ILE A 10 17.531 -1.974 9.253 1.00 1.34 H new ATOM 0 HG13 ILE A 10 17.214 -3.067 10.587 1.00 1.34 H new ATOM 0 HG21 ILE A 10 16.295 -5.244 10.217 1.00 42.54 H new ATOM 0 HG22 ILE A 10 16.353 -6.012 8.613 1.00 42.54 H new ATOM 0 HG23 ILE A 10 17.856 -5.745 9.527 1.00 42.54 H new ATOM 0 HD11 ILE A 10 19.589 -2.492 10.470 1.00 32.21 H new ATOM 0 HD12 ILE A 10 19.351 -4.229 10.160 1.00 32.21 H new ATOM 0 HD13 ILE A 10 19.672 -3.119 8.806 1.00 32.21 H new ATOM 153 N ALA A 11 15.795 -3.891 6.049 1.00 42.23 N ATOM 154 CA ALA A 11 14.837 -4.255 5.013 1.00 72.42 C ATOM 155 C ALA A 11 15.546 -4.788 3.772 1.00 55.52 C ATOM 156 O ALA A 11 15.164 -5.821 3.224 1.00 53.34 O ATOM 157 CB ALA A 11 13.967 -3.060 4.654 1.00 12.22 C ATOM 0 H ALA A 11 15.525 -3.081 6.608 1.00 42.23 H new ATOM 0 HA ALA A 11 14.201 -5.048 5.405 1.00 72.42 H new ATOM 0 HB1 ALA A 11 13.256 -3.347 3.879 1.00 12.22 H new ATOM 0 HB2 ALA A 11 13.424 -2.726 5.538 1.00 12.22 H new ATOM 0 HB3 ALA A 11 14.596 -2.249 4.287 1.00 12.22 H new ATOM 163 N GLU A 12 16.579 -4.074 3.334 1.00 34.34 N ATOM 164 CA GLU A 12 17.339 -4.475 2.157 1.00 60.44 C ATOM 165 C GLU A 12 18.009 -5.829 2.377 1.00 42.44 C ATOM 166 O GLU A 12 17.708 -6.802 1.686 1.00 11.25 O ATOM 167 CB GLU A 12 18.394 -3.420 1.820 1.00 44.03 C ATOM 168 CG GLU A 12 18.018 -2.537 0.642 1.00 71.12 C ATOM 169 CD GLU A 12 19.227 -2.050 -0.132 1.00 64.24 C ATOM 170 OE1 GLU A 12 19.774 -2.835 -0.935 1.00 25.14 O ATOM 171 OE2 GLU A 12 19.626 -0.883 0.064 1.00 24.14 O ATOM 0 H GLU A 12 16.908 -3.216 3.777 1.00 34.34 H new ATOM 0 HA GLU A 12 16.645 -4.564 1.321 1.00 60.44 H new ATOM 0 HB2 GLU A 12 18.560 -2.792 2.695 1.00 44.03 H new ATOM 0 HB3 GLU A 12 19.338 -3.919 1.602 1.00 44.03 H new ATOM 0 HG2 GLU A 12 17.362 -3.092 -0.028 1.00 71.12 H new ATOM 0 HG3 GLU A 12 17.452 -1.678 1.003 1.00 71.12 H new ATOM 178 N ALA A 13 18.920 -5.881 3.343 1.00 43.12 N ATOM 179 CA ALA A 13 19.632 -7.114 3.655 1.00 4.33 C ATOM 180 C ALA A 13 18.669 -8.290 3.771 1.00 10.13 C ATOM 181 O ALA A 13 19.024 -9.427 3.463 1.00 34.31 O ATOM 182 CB ALA A 13 20.428 -6.952 4.942 1.00 1.21 C ATOM 0 H ALA A 13 19.182 -5.084 3.923 1.00 43.12 H new ATOM 0 HA ALA A 13 20.322 -7.323 2.837 1.00 4.33 H new ATOM 0 HB1 ALA A 13 20.955 -7.880 5.163 1.00 1.21 H new ATOM 0 HB2 ALA A 13 21.150 -6.144 4.824 1.00 1.21 H new ATOM 0 HB3 ALA A 13 19.750 -6.715 5.762 1.00 1.21 H new ATOM 188 N MET A 14 17.449 -8.008 4.218 1.00 25.12 N ATOM 189 CA MET A 14 16.435 -9.044 4.374 1.00 11.02 C ATOM 190 C MET A 14 15.632 -9.217 3.089 1.00 43.24 C ATOM 191 O MET A 14 14.484 -9.659 3.117 1.00 24.34 O ATOM 192 CB MET A 14 15.497 -8.699 5.532 1.00 12.34 C ATOM 193 CG MET A 14 16.200 -8.604 6.877 1.00 42.04 C ATOM 194 SD MET A 14 15.222 -9.298 8.223 1.00 61.53 S ATOM 195 CE MET A 14 16.366 -9.135 9.591 1.00 13.15 C ATOM 0 H MET A 14 17.139 -7.072 4.478 1.00 25.12 H new ATOM 0 HA MET A 14 16.942 -9.983 4.594 1.00 11.02 H new ATOM 0 HB2 MET A 14 15.006 -7.749 5.320 1.00 12.34 H new ATOM 0 HB3 MET A 14 14.715 -9.456 5.593 1.00 12.34 H new ATOM 0 HG2 MET A 14 17.155 -9.126 6.821 1.00 42.04 H new ATOM 0 HG3 MET A 14 16.420 -7.559 7.094 1.00 42.04 H new ATOM 0 HE1 MET A 14 16.046 -9.777 10.412 1.00 13.15 H new ATOM 0 HE2 MET A 14 17.364 -9.430 9.268 1.00 13.15 H new ATOM 0 HE3 MET A 14 16.385 -8.098 9.928 1.00 13.15 H new ATOM 205 N ALA A 15 16.244 -8.864 1.963 1.00 71.55 N ATOM 206 CA ALA A 15 15.587 -8.983 0.667 1.00 55.50 C ATOM 207 C ALA A 15 16.454 -9.756 -0.320 1.00 72.03 C ATOM 208 O ALA A 15 15.944 -10.418 -1.225 1.00 22.13 O ATOM 209 CB ALA A 15 15.257 -7.604 0.115 1.00 54.40 C ATOM 0 H ALA A 15 17.193 -8.493 1.922 1.00 71.55 H new ATOM 0 HA ALA A 15 14.660 -9.538 0.807 1.00 55.50 H new ATOM 0 HB1 ALA A 15 14.767 -7.707 -0.853 1.00 54.40 H new ATOM 0 HB2 ALA A 15 14.592 -7.085 0.805 1.00 54.40 H new ATOM 0 HB3 ALA A 15 16.176 -7.030 -0.003 1.00 54.40 H new ATOM 215 N LYS A 16 17.768 -9.668 -0.142 1.00 14.20 N ATOM 216 CA LYS A 16 18.707 -10.360 -1.016 1.00 41.44 C ATOM 217 C LYS A 16 18.306 -11.820 -1.199 1.00 24.03 C ATOM 218 O LYS A 16 18.538 -12.410 -2.253 1.00 74.21 O ATOM 219 CB LYS A 16 20.124 -10.276 -0.445 1.00 21.04 C ATOM 220 CG LYS A 16 20.368 -11.223 0.718 1.00 53.21 C ATOM 221 CD LYS A 16 21.851 -11.383 1.005 1.00 62.31 C ATOM 222 CE LYS A 16 22.122 -11.484 2.498 1.00 22.42 C ATOM 223 NZ LYS A 16 22.697 -12.807 2.869 1.00 22.02 N ATOM 0 H LYS A 16 18.207 -9.124 0.601 1.00 14.20 H new ATOM 0 HA LYS A 16 18.685 -9.872 -1.990 1.00 41.44 H new ATOM 0 HB2 LYS A 16 20.840 -10.495 -1.237 1.00 21.04 H new ATOM 0 HB3 LYS A 16 20.315 -9.254 -0.117 1.00 21.04 H new ATOM 0 HG2 LYS A 16 19.863 -10.846 1.607 1.00 53.21 H new ATOM 0 HG3 LYS A 16 19.933 -12.197 0.493 1.00 53.21 H new ATOM 0 HD2 LYS A 16 22.225 -12.276 0.505 1.00 62.31 H new ATOM 0 HD3 LYS A 16 22.396 -10.534 0.592 1.00 62.31 H new ATOM 0 HE2 LYS A 16 22.809 -10.693 2.797 1.00 22.42 H new ATOM 0 HE3 LYS A 16 21.194 -11.324 3.047 1.00 22.42 H new ATOM 0 HZ1 LYS A 16 22.867 -12.836 3.895 1.00 22.02 H new ATOM 0 HZ2 LYS A 16 22.030 -13.561 2.607 1.00 22.02 H new ATOM 0 HZ3 LYS A 16 23.595 -12.949 2.365 1.00 22.02 H new ATOM 237 N GLY A 17 17.703 -12.397 -0.164 1.00 73.20 N ATOM 238 CA GLY A 17 17.278 -13.783 -0.232 1.00 24.44 C ATOM 239 C GLY A 17 17.078 -14.396 1.140 1.00 14.35 C ATOM 240 O GLY A 17 16.002 -14.280 1.728 1.00 50.13 O ATOM 0 H GLY A 17 17.501 -11.930 0.720 1.00 73.20 H new ATOM 0 HA2 GLY A 17 16.347 -13.847 -0.794 1.00 24.44 H new ATOM 0 HA3 GLY A 17 18.022 -14.361 -0.780 1.00 24.44 H new TER 244 GLY A 17