USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 111 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 Set 1.1: A 1 TRP N :NH3+ -147:sc= -0.543 (180deg=0) USER MOD Set 1.2: A 8 LYS NZ :NH3+ 143:sc= -0.632 (180deg=-0.0601) USER MOD Single : A 4 SER OG : rot -53:sc= 0.623 USER MOD Single : A 9 LYS NZ :NH3+ -141:sc= -0.99 (180deg=-1.98) USER MOD Single : A 11 HIS : no HD1:sc= -0.993 K(o=-0.99,f=-0.16) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.415 0.320 -0.030 1.00 3.34 N ATOM 2 CA TRP A 1 2.097 0.368 -1.319 1.00 3.41 C ATOM 3 C TRP A 1 1.745 -0.849 -2.167 1.00 22.13 C ATOM 4 O TRP A 1 1.800 -1.984 -1.694 1.00 51.05 O ATOM 5 CB TRP A 1 3.611 0.444 -1.115 1.00 14.55 C ATOM 6 CG TRP A 1 4.377 0.571 -2.397 1.00 13.41 C ATOM 7 CD1 TRP A 1 4.898 1.715 -2.932 1.00 63.12 C ATOM 8 CD2 TRP A 1 4.706 -0.485 -3.307 1.00 31.43 C ATOM 9 NE1 TRP A 1 5.530 1.434 -4.118 1.00 0.13 N ATOM 10 CE2 TRP A 1 5.428 0.091 -4.370 1.00 21.31 C ATOM 11 CE3 TRP A 1 4.464 -1.861 -3.326 1.00 63.42 C ATOM 12 CZ2 TRP A 1 5.907 -0.662 -5.439 1.00 13.15 C ATOM 13 CZ3 TRP A 1 4.939 -2.607 -4.387 1.00 53.41 C ATOM 14 CH2 TRP A 1 5.654 -2.006 -5.431 1.00 12.42 C ATOM 0 H1 TRP A 1 1.189 1.287 0.280 1.00 3.34 H new ATOM 0 H2 TRP A 1 0.536 -0.228 -0.123 1.00 3.34 H new ATOM 0 H3 TRP A 1 2.033 -0.133 0.673 1.00 3.34 H new ATOM 0 HA TRP A 1 1.764 1.262 -1.846 1.00 3.41 H new ATOM 0 HB2 TRP A 1 3.842 1.296 -0.476 1.00 14.55 H new ATOM 0 HB3 TRP A 1 3.945 -0.450 -0.588 1.00 14.55 H new ATOM 0 HD1 TRP A 1 4.824 2.696 -2.487 1.00 63.12 H new ATOM 0 HE1 TRP A 1 6.000 2.115 -4.715 1.00 0.13 H new ATOM 0 HE3 TRP A 1 3.915 -2.333 -2.525 1.00 63.42 H new ATOM 0 HZ2 TRP A 1 6.458 -0.201 -6.245 1.00 13.15 H new ATOM 0 HZ3 TRP A 1 4.756 -3.671 -4.412 1.00 53.41 H new ATOM 0 HH2 TRP A 1 6.013 -2.617 -6.246 1.00 12.42 H new ATOM 25 N CYS A 2 1.385 -0.606 -3.422 1.00 41.32 N ATOM 26 CA CYS A 2 1.024 -1.682 -4.337 1.00 45.14 C ATOM 27 C CYS A 2 1.937 -1.686 -5.560 1.00 74.40 C ATOM 28 O CYS A 2 2.630 -0.705 -5.833 1.00 65.22 O ATOM 29 CB CYS A 2 -0.434 -1.539 -4.776 1.00 43.33 C ATOM 30 SG CYS A 2 -1.621 -2.420 -3.711 1.00 74.12 S ATOM 0 H CYS A 2 1.335 0.328 -3.829 1.00 41.32 H new ATOM 0 HA CYS A 2 1.147 -2.629 -3.811 1.00 45.14 H new ATOM 0 HB2 CYS A 2 -0.695 -0.481 -4.794 1.00 43.33 H new ATOM 0 HB3 CYS A 2 -0.533 -1.909 -5.796 1.00 43.33 H new ATOM 35 N ALA A 3 1.932 -2.794 -6.292 1.00 35.32 N ATOM 36 CA ALA A 3 2.757 -2.926 -7.487 1.00 62.01 C ATOM 37 C ALA A 3 2.434 -1.832 -8.500 1.00 50.21 C ATOM 38 O ALA A 3 1.273 -1.467 -8.684 1.00 22.33 O ATOM 39 CB ALA A 3 2.567 -4.299 -8.112 1.00 12.31 C ATOM 0 H ALA A 3 1.365 -3.615 -6.079 1.00 35.32 H new ATOM 0 HA ALA A 3 3.800 -2.816 -7.192 1.00 62.01 H new ATOM 0 HB1 ALA A 3 3.189 -4.382 -9.003 1.00 12.31 H new ATOM 0 HB2 ALA A 3 2.855 -5.068 -7.395 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.521 -4.432 -8.387 1.00 12.31 H new ATOM 45 N SER A 4 3.469 -1.312 -9.152 1.00 12.13 N ATOM 46 CA SER A 4 3.295 -0.256 -10.143 1.00 14.13 C ATOM 47 C SER A 4 2.511 0.915 -9.558 1.00 5.10 C ATOM 48 O SER A 4 1.767 1.593 -10.265 1.00 65.25 O ATOM 49 CB SER A 4 2.574 -0.801 -11.378 1.00 53.50 C ATOM 50 OG SER A 4 2.550 0.161 -12.420 1.00 24.24 O ATOM 0 H SER A 4 4.436 -1.604 -9.012 1.00 12.13 H new ATOM 0 HA SER A 4 4.283 0.101 -10.435 1.00 14.13 H new ATOM 0 HB2 SER A 4 3.073 -1.706 -11.725 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.554 -1.081 -11.114 1.00 53.50 H new ATOM 0 HG SER A 4 2.175 1.001 -12.082 1.00 24.24 H new ATOM 56 N GLY A 5 2.684 1.145 -8.260 1.00 74.25 N ATOM 57 CA GLY A 5 1.987 2.233 -7.600 1.00 54.24 C ATOM 58 C GLY A 5 0.480 2.078 -7.662 1.00 20.44 C ATOM 59 O GLY A 5 -0.259 3.047 -7.485 1.00 51.23 O ATOM 0 H GLY A 5 3.295 0.597 -7.654 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.302 2.283 -6.558 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.272 3.177 -8.064 1.00 54.24 H new ATOM 63 N CYS A 6 0.022 0.857 -7.916 1.00 51.44 N ATOM 64 CA CYS A 6 -1.407 0.578 -8.004 1.00 22.12 C ATOM 65 C CYS A 6 -2.121 0.994 -6.721 1.00 32.42 C ATOM 66 O CYS A 6 -1.489 1.440 -5.762 1.00 41.43 O ATOM 67 CB CYS A 6 -1.641 -0.909 -8.273 1.00 62.14 C ATOM 68 SG CYS A 6 -1.592 -1.362 -10.036 1.00 73.32 S ATOM 0 H CYS A 6 0.620 0.044 -8.065 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.816 1.158 -8.831 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.887 -1.487 -7.739 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.610 -1.193 -7.863 1.00 62.14 H new ATOM 73 N ARG A 7 -3.442 0.844 -6.710 1.00 23.04 N ATOM 74 CA ARG A 7 -4.242 1.204 -5.546 1.00 41.31 C ATOM 75 C ARG A 7 -4.491 -0.014 -4.660 1.00 21.14 C ATOM 76 O ARG A 7 -4.416 -1.154 -5.118 1.00 45.42 O ATOM 77 CB ARG A 7 -5.577 1.809 -5.987 1.00 43.14 C ATOM 78 CG ARG A 7 -5.429 2.965 -6.962 1.00 71.51 C ATOM 79 CD ARG A 7 -6.700 3.798 -7.034 1.00 54.43 C ATOM 80 NE ARG A 7 -7.836 3.021 -7.522 1.00 40.42 N ATOM 81 CZ ARG A 7 -8.952 3.567 -7.992 1.00 3.22 C ATOM 82 NH1 ARG A 7 -9.081 4.885 -8.038 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -9.942 2.793 -8.419 1.00 14.11 N ATOM 0 H ARG A 7 -3.980 0.476 -7.494 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.688 1.944 -4.969 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -6.184 1.030 -6.449 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.118 2.155 -5.106 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.595 3.597 -6.656 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -5.189 2.579 -7.953 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -6.930 4.195 -6.045 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -6.537 4.653 -7.690 1.00 54.43 H new ATOM 0 HE ARG A 7 -7.769 2.003 -7.501 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -8.322 5.483 -7.712 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -9.939 5.301 -8.399 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -9.846 1.778 -8.386 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -10.799 3.213 -8.780 1.00 14.11 H new ATOM 97 N LYS A 8 -4.787 0.237 -3.390 1.00 1.13 N ATOM 98 CA LYS A 8 -5.048 -0.837 -2.438 1.00 71.30 C ATOM 99 C LYS A 8 -6.532 -1.183 -2.402 1.00 21.10 C ATOM 100 O LYS A 8 -7.379 -0.375 -2.784 1.00 70.40 O ATOM 101 CB LYS A 8 -4.572 -0.434 -1.040 1.00 72.54 C ATOM 102 CG LYS A 8 -3.153 -0.876 -0.729 1.00 44.53 C ATOM 103 CD LYS A 8 -2.741 -0.479 0.679 1.00 70.32 C ATOM 104 CE LYS A 8 -2.542 1.024 0.799 1.00 5.21 C ATOM 105 NZ LYS A 8 -1.297 1.475 0.117 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.852 1.175 -2.995 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.496 -1.719 -2.762 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.635 0.650 -0.942 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.247 -0.861 -0.298 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.075 -1.957 -0.841 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.466 -0.431 -1.449 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -3.503 -0.804 1.387 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -1.817 -0.992 0.947 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -3.400 1.540 0.367 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -2.500 1.302 1.852 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -1.462 2.399 -0.331 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -0.531 1.561 0.815 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -1.028 0.781 -0.609 1.00 31.55 H new ATOM 119 N LYS A 9 -6.843 -2.389 -1.938 1.00 71.40 N ATOM 120 CA LYS A 9 -8.226 -2.842 -1.849 1.00 54.21 C ATOM 121 C LYS A 9 -8.479 -3.562 -0.528 1.00 13.31 C ATOM 122 O LYS A 9 -7.573 -4.172 0.040 1.00 11.22 O ATOM 123 CB LYS A 9 -8.557 -3.770 -3.019 1.00 75.11 C ATOM 124 CG LYS A 9 -8.062 -3.259 -4.361 1.00 0.41 C ATOM 125 CD LYS A 9 -8.499 -4.164 -5.500 1.00 54.23 C ATOM 126 CE LYS A 9 -7.918 -5.563 -5.353 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.839 -6.472 -4.615 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.155 -3.071 -1.618 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.872 -1.966 -1.895 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.119 -4.750 -2.829 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.637 -3.907 -3.068 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.442 -2.251 -4.530 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -6.974 -3.191 -4.346 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.587 -4.221 -5.524 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.181 -3.735 -6.450 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -7.714 -5.977 -6.340 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -6.965 -5.507 -4.827 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -8.287 -7.086 -3.983 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.507 -5.907 -4.053 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -9.366 -7.058 -5.294 1.00 3.32 H new ATOM 141 N ARG A 10 -9.714 -3.486 -0.046 1.00 42.35 N ATOM 142 CA ARG A 10 -10.085 -4.131 1.208 1.00 52.01 C ATOM 143 C ARG A 10 -9.790 -5.627 1.158 1.00 11.11 C ATOM 144 O ARG A 10 -9.565 -6.261 2.190 1.00 74.55 O ATOM 145 CB ARG A 10 -11.569 -3.902 1.505 1.00 51.12 C ATOM 146 CG ARG A 10 -12.499 -4.725 0.628 1.00 13.14 C ATOM 147 CD ARG A 10 -12.865 -6.045 1.289 1.00 34.00 C ATOM 148 NE ARG A 10 -14.091 -5.941 2.077 1.00 21.21 N ATOM 149 CZ ARG A 10 -14.586 -6.939 2.801 1.00 24.23 C ATOM 150 NH1 ARG A 10 -13.963 -8.108 2.836 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -15.706 -6.767 3.491 1.00 23.03 N ATOM 0 H ARG A 10 -10.475 -2.985 -0.504 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.489 -3.687 2.006 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -11.763 -4.141 2.551 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -11.799 -2.845 1.372 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -13.406 -4.156 0.423 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -12.020 -4.918 -0.332 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -12.990 -6.811 0.524 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -12.047 -6.367 1.933 1.00 34.00 H new ATOM 0 HE ARG A 10 -14.594 -5.054 2.071 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -13.102 -8.243 2.306 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -14.345 -8.873 3.392 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -16.188 -5.868 3.466 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -16.086 -7.534 4.047 1.00 23.03 H new ATOM 165 N HIS A 11 -9.794 -6.186 -0.048 1.00 63.14 N ATOM 166 CA HIS A 11 -9.527 -7.608 -0.232 1.00 63.21 C ATOM 167 C HIS A 11 -8.065 -7.929 0.061 1.00 34.14 C ATOM 168 O HIS A 11 -7.706 -9.082 0.296 1.00 62.34 O ATOM 169 CB HIS A 11 -9.878 -8.034 -1.659 1.00 2.34 C ATOM 170 CG HIS A 11 -11.325 -7.848 -1.999 1.00 33.15 C ATOM 171 ND1 HIS A 11 -12.196 -8.902 -2.181 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.053 -6.723 -2.189 1.00 60.12 C ATOM 173 CE1 HIS A 11 -13.396 -8.433 -2.471 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.337 -7.114 -2.482 1.00 71.45 N ATOM 0 H HIS A 11 -9.979 -5.676 -0.912 1.00 63.14 H new ATOM 0 HA HIS A 11 -10.150 -8.163 0.469 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.272 -7.461 -2.360 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.614 -9.083 -1.792 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -11.692 -5.707 -2.123 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -14.276 -9.027 -2.666 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.118 -6.487 -2.676 1.00 71.45 H new ATOM 182 N GLY A 12 -7.223 -6.900 0.045 1.00 2.32 N ATOM 183 CA GLY A 12 -5.810 -7.092 0.310 1.00 52.31 C ATOM 184 C GLY A 12 -4.968 -7.012 -0.948 1.00 72.04 C ATOM 185 O GLY A 12 -3.752 -6.840 -0.879 1.00 53.04 O ATOM 0 H GLY A 12 -7.495 -5.936 -0.147 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.471 -6.337 1.019 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.661 -8.063 0.782 1.00 52.31 H new ATOM 189 N GLY A 13 -5.617 -7.138 -2.102 1.00 52.32 N ATOM 190 CA GLY A 13 -4.903 -7.078 -3.364 1.00 72.10 C ATOM 191 C GLY A 13 -4.687 -5.655 -3.840 1.00 54.41 C ATOM 192 O GLY A 13 -4.895 -4.702 -3.089 1.00 73.41 O ATOM 0 H GLY A 13 -6.624 -7.280 -2.185 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -3.938 -7.572 -3.256 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.461 -7.630 -4.120 1.00 72.10 H new ATOM 196 N CYS A 14 -4.269 -5.509 -5.093 1.00 62.11 N ATOM 197 CA CYS A 14 -4.023 -4.192 -5.670 1.00 14.51 C ATOM 198 C CYS A 14 -4.865 -3.982 -6.925 1.00 15.33 C ATOM 199 O CYS A 14 -4.919 -4.845 -7.800 1.00 61.41 O ATOM 200 CB CYS A 14 -2.538 -4.028 -6.004 1.00 44.31 C ATOM 201 SG CYS A 14 -1.421 -4.330 -4.598 1.00 42.51 S ATOM 0 H CYS A 14 -4.093 -6.287 -5.729 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.308 -3.441 -4.933 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.281 -4.713 -6.812 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.370 -3.018 -6.377 1.00 44.31 H new ATOM 206 N SER A 15 -5.521 -2.828 -7.004 1.00 43.14 N ATOM 207 CA SER A 15 -6.363 -2.506 -8.150 1.00 44.33 C ATOM 208 C SER A 15 -5.520 -2.010 -9.320 1.00 53.15 C ATOM 209 O SER A 15 -5.128 -0.843 -9.369 1.00 4.22 O ATOM 210 CB SER A 15 -7.397 -1.446 -7.766 1.00 62.42 C ATOM 211 OG SER A 15 -8.239 -1.133 -8.863 1.00 33.25 O ATOM 0 H SER A 15 -5.485 -2.102 -6.289 1.00 43.14 H new ATOM 0 HA SER A 15 -6.881 -3.415 -8.457 1.00 44.33 H new ATOM 0 HB2 SER A 15 -8.000 -1.807 -6.932 1.00 62.42 H new ATOM 0 HB3 SER A 15 -6.888 -0.544 -7.425 1.00 62.42 H new ATOM 0 HG SER A 15 -8.892 -0.454 -8.591 1.00 33.25 H new ATOM 217 N CYS A 16 -5.246 -2.904 -10.264 1.00 24.54 N ATOM 218 CA CYS A 16 -4.449 -2.561 -11.436 1.00 0.51 C ATOM 219 C CYS A 16 -5.244 -2.786 -12.719 1.00 2.04 C ATOM 220 O CYS A 16 -6.071 -3.694 -12.797 1.00 12.32 O ATOM 221 CB CYS A 16 -3.164 -3.389 -11.466 1.00 43.33 C ATOM 222 SG CYS A 16 -2.232 -3.374 -9.901 1.00 45.03 S ATOM 0 H CYS A 16 -5.565 -3.873 -10.240 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.189 -1.504 -11.371 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -3.415 -4.420 -11.717 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -2.521 -3.014 -12.263 1.00 43.33 H new HETATM 227 N NH2 A 17 -4.987 -1.954 -13.722 1.00 32.22 N TER 230 NH2 A 17