USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=4 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 Single : A 1 TRP N :NH3+ 140:sc= 0.00121 (180deg=-0.0793) USER MOD Single : A 4 SER OG : rot -43:sc= 0.339 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -140:sc= -0.763 (180deg=-2.15) USER MOD Single : A 11 HIS : no HD1:sc= -0.817 K(o=-0.82,f=-0.17) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.419 0.345 -0.110 1.00 3.34 N ATOM 2 CA TRP A 1 2.040 0.444 -1.427 1.00 3.41 C ATOM 3 C TRP A 1 1.756 -0.803 -2.258 1.00 22.13 C ATOM 4 O TRP A 1 1.919 -1.927 -1.783 1.00 51.05 O ATOM 5 CB TRP A 1 3.549 0.647 -1.287 1.00 14.55 C ATOM 6 CG TRP A 1 4.245 0.844 -2.600 1.00 13.41 C ATOM 7 CD1 TRP A 1 4.641 2.030 -3.149 1.00 63.12 C ATOM 8 CD2 TRP A 1 4.627 -0.177 -3.529 1.00 31.43 C ATOM 9 NE1 TRP A 1 5.245 1.808 -4.363 1.00 0.13 N ATOM 10 CE2 TRP A 1 5.250 0.463 -4.618 1.00 21.31 C ATOM 11 CE3 TRP A 1 4.505 -1.569 -3.546 1.00 63.42 C ATOM 12 CZ2 TRP A 1 5.746 -0.243 -5.711 1.00 13.15 C ATOM 13 CZ3 TRP A 1 4.998 -2.267 -4.632 1.00 53.41 C ATOM 14 CH2 TRP A 1 5.614 -1.604 -5.701 1.00 12.42 C ATOM 0 H1 TRP A 1 2.066 0.728 0.608 1.00 3.34 H new ATOM 0 H2 TRP A 1 0.532 0.888 -0.103 1.00 3.34 H new ATOM 0 H3 TRP A 1 1.216 -0.652 0.104 1.00 3.34 H new ATOM 0 HA TRP A 1 1.611 1.304 -1.940 1.00 3.41 H new ATOM 0 HB2 TRP A 1 3.735 1.513 -0.652 1.00 14.55 H new ATOM 0 HB3 TRP A 1 3.980 -0.217 -0.781 1.00 14.55 H new ATOM 0 HD1 TRP A 1 4.500 3.000 -2.696 1.00 63.12 H new ATOM 0 HE1 TRP A 1 5.628 2.529 -4.975 1.00 0.13 H new ATOM 0 HE3 TRP A 1 4.034 -2.090 -2.725 1.00 63.42 H new ATOM 0 HZ2 TRP A 1 6.218 0.267 -6.538 1.00 13.15 H new ATOM 0 HZ3 TRP A 1 4.907 -3.343 -4.657 1.00 53.41 H new ATOM 0 HH2 TRP A 1 5.992 -2.179 -6.533 1.00 12.42 H new ATOM 25 N CYS A 2 1.332 -0.596 -3.500 1.00 41.32 N ATOM 26 CA CYS A 2 1.025 -1.703 -4.397 1.00 45.14 C ATOM 27 C CYS A 2 1.922 -1.667 -5.632 1.00 74.40 C ATOM 28 O CYS A 2 2.526 -0.641 -5.944 1.00 65.22 O ATOM 29 CB CYS A 2 -0.445 -1.653 -4.820 1.00 43.33 C ATOM 30 SG CYS A 2 -1.558 -2.620 -3.750 1.00 74.12 S ATOM 0 H CYS A 2 1.193 0.328 -3.908 1.00 41.32 H new ATOM 0 HA CYS A 2 1.210 -2.634 -3.861 1.00 45.14 H new ATOM 0 HB2 CYS A 2 -0.775 -0.614 -4.826 1.00 43.33 H new ATOM 0 HB3 CYS A 2 -0.531 -2.021 -5.843 1.00 43.33 H new ATOM 35 N ALA A 3 2.004 -2.796 -6.331 1.00 35.32 N ATOM 36 CA ALA A 3 2.824 -2.892 -7.531 1.00 62.01 C ATOM 37 C ALA A 3 2.461 -1.803 -8.533 1.00 50.21 C ATOM 38 O ALA A 3 1.291 -1.453 -8.688 1.00 22.33 O ATOM 39 CB ALA A 3 2.670 -4.267 -8.165 1.00 12.31 C ATOM 0 H ALA A 3 1.512 -3.655 -6.086 1.00 35.32 H new ATOM 0 HA ALA A 3 3.865 -2.750 -7.242 1.00 62.01 H new ATOM 0 HB1 ALA A 3 3.288 -4.326 -9.061 1.00 12.31 H new ATOM 0 HB2 ALA A 3 2.986 -5.032 -7.456 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.626 -4.429 -8.433 1.00 12.31 H new ATOM 45 N SER A 4 3.472 -1.268 -9.212 1.00 12.13 N ATOM 46 CA SER A 4 3.260 -0.214 -10.196 1.00 14.13 C ATOM 47 C SER A 4 2.474 0.945 -9.590 1.00 5.10 C ATOM 48 O SER A 4 1.693 1.606 -10.274 1.00 65.25 O ATOM 49 CB SER A 4 2.517 -0.767 -11.414 1.00 53.50 C ATOM 50 OG SER A 4 2.548 0.153 -12.491 1.00 24.24 O ATOM 0 H SER A 4 4.446 -1.548 -9.098 1.00 12.13 H new ATOM 0 HA SER A 4 4.235 0.157 -10.511 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.970 -1.709 -11.723 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.483 -0.983 -11.146 1.00 53.50 H new ATOM 0 HG SER A 4 2.374 1.057 -12.154 1.00 24.24 H new ATOM 56 N GLY A 5 2.686 1.185 -8.300 1.00 74.25 N ATOM 57 CA GLY A 5 1.991 2.264 -7.621 1.00 54.24 C ATOM 58 C GLY A 5 0.487 2.088 -7.643 1.00 20.44 C ATOM 59 O GLY A 5 -0.261 3.047 -7.447 1.00 51.23 O ATOM 0 H GLY A 5 3.327 0.652 -7.712 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.332 2.318 -6.587 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.250 3.212 -8.092 1.00 54.24 H new ATOM 63 N CYS A 6 0.039 0.860 -7.883 1.00 51.44 N ATOM 64 CA CYS A 6 -1.387 0.561 -7.933 1.00 22.12 C ATOM 65 C CYS A 6 -2.074 0.971 -6.632 1.00 32.42 C ATOM 66 O CYS A 6 -1.424 1.428 -5.693 1.00 41.43 O ATOM 67 CB CYS A 6 -1.608 -0.931 -8.191 1.00 62.14 C ATOM 68 SG CYS A 6 -1.665 -1.379 -9.955 1.00 73.32 S ATOM 0 H CYS A 6 0.644 0.055 -8.046 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.825 1.133 -8.751 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.809 -1.494 -7.710 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.542 -1.236 -7.719 1.00 62.14 H new ATOM 73 N ARG A 7 -3.391 0.802 -6.587 1.00 23.04 N ATOM 74 CA ARG A 7 -4.166 1.154 -5.404 1.00 41.31 C ATOM 75 C ARG A 7 -4.493 -0.087 -4.579 1.00 21.14 C ATOM 76 O ARG A 7 -4.623 -1.187 -5.116 1.00 45.42 O ATOM 77 CB ARG A 7 -5.458 1.865 -5.808 1.00 43.14 C ATOM 78 CG ARG A 7 -5.230 3.229 -6.441 1.00 71.51 C ATOM 79 CD ARG A 7 -4.944 4.291 -5.391 1.00 54.43 C ATOM 80 NE ARG A 7 -6.171 4.869 -4.850 1.00 40.42 N ATOM 81 CZ ARG A 7 -6.896 5.782 -5.487 1.00 3.22 C ATOM 82 NH1 ARG A 7 -6.520 6.216 -6.681 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -8.001 6.262 -4.929 1.00 14.11 N ATOM 0 H ARG A 7 -3.944 0.423 -7.356 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.564 1.827 -4.793 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -6.005 1.235 -6.509 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.089 1.983 -4.927 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.395 3.172 -7.139 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -6.109 3.515 -7.019 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -4.362 3.852 -4.581 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -4.334 5.080 -5.830 1.00 54.43 H new ATOM 0 HE ARG A 7 -6.489 4.555 -3.933 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -5.672 5.849 -7.113 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -7.078 6.917 -7.168 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -8.294 5.930 -4.010 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -8.557 6.963 -5.419 1.00 14.11 H new ATOM 97 N LYS A 8 -4.624 0.096 -3.269 1.00 1.13 N ATOM 98 CA LYS A 8 -4.938 -1.006 -2.369 1.00 71.30 C ATOM 99 C LYS A 8 -6.441 -1.259 -2.319 1.00 21.10 C ATOM 100 O LYS A 8 -7.241 -0.352 -2.551 1.00 70.40 O ATOM 101 CB LYS A 8 -4.412 -0.708 -0.962 1.00 72.54 C ATOM 102 CG LYS A 8 -3.010 -1.236 -0.712 1.00 44.53 C ATOM 103 CD LYS A 8 -2.363 -0.556 0.483 1.00 70.32 C ATOM 104 CE LYS A 8 -2.961 -1.045 1.793 1.00 5.21 C ATOM 105 NZ LYS A 8 -2.240 -0.491 2.973 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.517 0.999 -2.807 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.450 -1.903 -2.751 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.419 0.370 -0.801 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.091 -1.144 -0.229 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.050 -2.312 -0.542 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.397 -1.076 -1.599 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -1.290 -0.750 0.477 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -2.492 0.523 0.403 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -4.012 -0.759 1.842 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -2.926 -2.134 1.824 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -2.678 -0.848 3.846 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -1.243 -0.785 2.940 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -2.295 0.547 2.957 1.00 31.55 H new ATOM 119 N LYS A 9 -6.818 -2.496 -2.012 1.00 71.40 N ATOM 120 CA LYS A 9 -8.226 -2.867 -1.929 1.00 54.21 C ATOM 121 C LYS A 9 -8.535 -3.530 -0.590 1.00 13.31 C ATOM 122 O LYS A 9 -7.646 -4.078 0.061 1.00 11.22 O ATOM 123 CB LYS A 9 -8.594 -3.812 -3.075 1.00 75.11 C ATOM 124 CG LYS A 9 -8.056 -3.370 -4.424 1.00 0.41 C ATOM 125 CD LYS A 9 -8.501 -4.306 -5.536 1.00 54.23 C ATOM 126 CE LYS A 9 -7.887 -5.688 -5.380 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.778 -6.609 -4.622 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.169 -3.258 -1.817 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.822 -1.958 -2.011 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.213 -4.808 -2.850 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.679 -3.892 -3.135 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.399 -2.358 -4.640 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -6.967 -3.337 -4.389 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.588 -4.387 -5.532 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.216 -3.887 -6.501 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -7.684 -6.108 -6.365 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -6.930 -5.604 -4.866 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -8.207 -7.191 -3.977 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.464 -6.054 -4.072 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -9.286 -7.226 -5.287 1.00 3.32 H new ATOM 141 N ARG A 10 -9.800 -3.477 -0.187 1.00 42.35 N ATOM 142 CA ARG A 10 -10.226 -4.073 1.074 1.00 52.01 C ATOM 143 C ARG A 10 -9.931 -5.571 1.095 1.00 11.11 C ATOM 144 O ARG A 10 -9.842 -6.181 2.160 1.00 74.55 O ATOM 145 CB ARG A 10 -11.719 -3.833 1.297 1.00 51.12 C ATOM 146 CG ARG A 10 -12.605 -4.485 0.247 1.00 13.14 C ATOM 147 CD ARG A 10 -12.963 -3.510 -0.864 1.00 34.00 C ATOM 148 NE ARG A 10 -14.235 -3.845 -1.497 1.00 21.21 N ATOM 149 CZ ARG A 10 -14.811 -3.097 -2.431 1.00 24.23 C ATOM 150 NH1 ARG A 10 -14.230 -1.976 -2.839 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -15.969 -3.468 -2.960 1.00 23.03 N ATOM 0 H ARG A 10 -10.548 -3.028 -0.715 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.665 -3.599 1.879 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -11.996 -4.212 2.280 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -11.909 -2.760 1.304 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -12.093 -5.349 -0.177 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -13.517 -4.854 0.717 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -13.015 -2.500 -0.457 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -12.173 -3.510 -1.615 1.00 34.00 H new ATOM 0 HE ARG A 10 -14.707 -4.701 -1.206 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -13.339 -1.687 -2.435 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -14.674 -1.403 -3.557 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -16.419 -4.329 -2.650 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -16.410 -2.892 -3.677 1.00 23.03 H new ATOM 165 N HIS A 11 -9.782 -6.155 -0.090 1.00 63.14 N ATOM 166 CA HIS A 11 -9.497 -7.581 -0.207 1.00 63.21 C ATOM 167 C HIS A 11 -8.029 -7.869 0.093 1.00 34.14 C ATOM 168 O HIS A 11 -7.652 -9.008 0.364 1.00 62.34 O ATOM 169 CB HIS A 11 -9.850 -8.079 -1.609 1.00 2.34 C ATOM 170 CG HIS A 11 -11.323 -8.117 -1.878 1.00 33.15 C ATOM 171 ND1 HIS A 11 -12.037 -9.292 -1.986 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.216 -7.117 -2.059 1.00 60.12 C ATOM 173 CE1 HIS A 11 -13.307 -9.012 -2.224 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.442 -7.700 -2.272 1.00 71.45 N ATOM 0 H HIS A 11 -9.854 -5.664 -0.981 1.00 63.14 H new ATOM 0 HA HIS A 11 -10.109 -8.110 0.524 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.371 -7.434 -2.346 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.438 -9.079 -1.745 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -12.005 -6.058 -2.040 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -14.099 -9.734 -2.357 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.315 -7.200 -2.440 1.00 71.45 H new ATOM 182 N GLY A 12 -7.204 -6.827 0.041 1.00 2.32 N ATOM 183 CA GLY A 12 -5.787 -6.990 0.309 1.00 52.31 C ATOM 184 C GLY A 12 -4.949 -6.937 -0.953 1.00 72.04 C ATOM 185 O GLY A 12 -3.736 -6.741 -0.894 1.00 53.04 O ATOM 0 H GLY A 12 -7.492 -5.874 -0.182 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.457 -6.208 0.993 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.623 -7.943 0.811 1.00 52.31 H new ATOM 189 N GLY A 13 -5.597 -7.113 -2.100 1.00 52.32 N ATOM 190 CA GLY A 13 -4.887 -7.083 -3.366 1.00 72.10 C ATOM 191 C GLY A 13 -4.654 -5.671 -3.866 1.00 54.41 C ATOM 192 O GLY A 13 -4.846 -4.704 -3.129 1.00 73.41 O ATOM 0 H GLY A 13 -6.601 -7.276 -2.176 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -3.928 -7.588 -3.253 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.455 -7.640 -4.111 1.00 72.10 H new ATOM 196 N CYS A 14 -4.237 -5.551 -5.123 1.00 62.11 N ATOM 197 CA CYS A 14 -3.975 -4.249 -5.721 1.00 14.51 C ATOM 198 C CYS A 14 -4.823 -4.044 -6.972 1.00 15.33 C ATOM 199 O CYS A 14 -4.792 -4.858 -7.895 1.00 61.41 O ATOM 200 CB CYS A 14 -2.491 -4.113 -6.069 1.00 44.31 C ATOM 201 SG CYS A 14 -1.367 -4.456 -4.677 1.00 42.51 S ATOM 0 H CYS A 14 -4.074 -6.341 -5.747 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.242 -3.483 -4.993 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.257 -4.794 -6.888 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.305 -3.102 -6.432 1.00 44.31 H new ATOM 206 N SER A 15 -5.579 -2.951 -6.996 1.00 43.14 N ATOM 207 CA SER A 15 -6.438 -2.641 -8.133 1.00 44.33 C ATOM 208 C SER A 15 -5.631 -2.021 -9.271 1.00 53.15 C ATOM 209 O SER A 15 -5.162 -0.887 -9.169 1.00 4.22 O ATOM 210 CB SER A 15 -7.557 -1.687 -7.709 1.00 62.42 C ATOM 211 OG SER A 15 -8.672 -1.791 -8.576 1.00 33.25 O ATOM 0 H SER A 15 -5.614 -2.266 -6.241 1.00 43.14 H new ATOM 0 HA SER A 15 -6.879 -3.573 -8.488 1.00 44.33 H new ATOM 0 HB2 SER A 15 -7.864 -1.913 -6.688 1.00 62.42 H new ATOM 0 HB3 SER A 15 -7.185 -0.662 -7.711 1.00 62.42 H new ATOM 0 HG SER A 15 -9.373 -1.173 -8.282 1.00 33.25 H new ATOM 217 N CYS A 16 -5.475 -2.775 -10.354 1.00 24.54 N ATOM 218 CA CYS A 16 -4.725 -2.302 -11.512 1.00 0.51 C ATOM 219 C CYS A 16 -5.588 -2.341 -12.771 1.00 2.04 C ATOM 220 O CYS A 16 -6.472 -3.186 -12.904 1.00 12.32 O ATOM 221 CB CYS A 16 -3.471 -3.153 -11.715 1.00 43.33 C ATOM 222 SG CYS A 16 -2.444 -3.333 -10.221 1.00 45.03 S ATOM 0 H CYS A 16 -5.857 -3.715 -10.454 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.430 -1.269 -11.326 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -3.769 -4.143 -12.059 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -2.867 -2.708 -12.506 1.00 43.33 H new HETATM 227 N NH2 A 17 -5.323 -1.419 -13.691 1.00 32.22 N TER 230 NH2 A 17