USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 47:sc= 0.0392 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.551 16.545 -5.592 1.00 0.00 N ATOM 2 CA GLY A 1 11.267 15.705 -4.600 1.00 0.00 C ATOM 3 C GLY A 1 12.483 16.377 -3.949 1.00 0.00 C ATOM 4 O GLY A 1 13.566 16.407 -4.537 1.00 0.00 O ATOM 0 H1 GLY A 1 9.746 16.013 -5.980 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.204 17.409 -5.129 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.200 16.802 -6.363 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.567 15.415 -3.817 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.595 14.788 -5.090 1.00 0.00 H new ATOM 9 N CYS A 2 12.312 16.882 -2.727 1.00 0.00 N ATOM 10 CA CYS A 2 13.431 17.376 -1.883 1.00 0.00 C ATOM 11 C CYS A 2 13.670 16.436 -0.655 1.00 0.00 C ATOM 12 O CYS A 2 13.154 16.667 0.442 1.00 0.00 O ATOM 13 CB CYS A 2 13.090 18.829 -1.496 1.00 0.00 C ATOM 14 SG CYS A 2 14.446 19.566 -0.554 1.00 0.00 S ATOM 0 H CYS A 2 11.398 16.966 -2.283 1.00 0.00 H new ATOM 0 HA CYS A 2 14.378 17.365 -2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.902 19.417 -2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.175 18.849 -0.904 1.00 0.00 H new ATOM 19 N CYS A 3 14.461 15.366 -0.835 1.00 0.00 N ATOM 20 CA CYS A 3 14.979 14.551 0.298 1.00 0.00 C ATOM 21 C CYS A 3 16.423 14.989 0.707 1.00 0.00 C ATOM 22 O CYS A 3 17.295 15.170 -0.152 1.00 0.00 O ATOM 23 CB CYS A 3 14.944 13.075 -0.138 1.00 0.00 C ATOM 24 SG CYS A 3 16.149 12.811 -1.446 1.00 0.00 S ATOM 0 H CYS A 3 14.761 15.037 -1.753 1.00 0.00 H new ATOM 0 HA CYS A 3 14.356 14.699 1.180 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.165 12.428 0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.946 12.811 -0.489 1.00 0.00 H new ATOM 29 N SER A 4 16.706 15.107 2.011 1.00 0.00 N ATOM 30 CA SER A 4 18.073 15.440 2.510 1.00 0.00 C ATOM 31 C SER A 4 19.048 14.216 2.604 1.00 0.00 C ATOM 32 O SER A 4 19.510 13.830 3.682 1.00 0.00 O ATOM 33 CB SER A 4 17.882 16.235 3.822 1.00 0.00 C ATOM 34 OG SER A 4 17.303 15.464 4.880 1.00 0.00 O ATOM 0 H SER A 4 16.015 14.979 2.750 1.00 0.00 H new ATOM 0 HA SER A 4 18.600 16.059 1.784 1.00 0.00 H new ATOM 0 HB2 SER A 4 18.849 16.617 4.149 1.00 0.00 H new ATOM 0 HB3 SER A 4 17.248 17.099 3.624 1.00 0.00 H new ATOM 0 HG SER A 4 17.765 14.603 4.948 1.00 0.00 H new ATOM 40 N ASP A 5 19.348 13.584 1.452 1.00 0.00 N ATOM 41 CA ASP A 5 20.195 12.361 1.361 1.00 0.00 C ATOM 42 C ASP A 5 20.669 12.110 -0.119 1.00 0.00 C ATOM 43 O ASP A 5 19.969 12.438 -1.084 1.00 0.00 O ATOM 44 CB ASP A 5 19.405 11.153 1.954 1.00 0.00 C ATOM 45 CG ASP A 5 20.194 9.872 2.185 1.00 0.00 C ATOM 46 OD1 ASP A 5 19.760 8.761 1.904 1.00 0.00 O ATOM 47 OD2 ASP A 5 21.424 10.094 2.725 1.00 0.00 O ATOM 0 H ASP A 5 19.009 13.905 0.545 1.00 0.00 H new ATOM 0 HA ASP A 5 21.104 12.494 1.948 1.00 0.00 H new ATOM 0 HB2 ASP A 5 18.972 11.463 2.905 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.575 10.926 1.284 1.00 0.00 H new ATOM 53 N LYS A 6 21.849 11.488 -0.289 1.00 0.00 N ATOM 54 CA LYS A 6 22.518 11.317 -1.612 1.00 0.00 C ATOM 55 C LYS A 6 21.721 10.592 -2.759 1.00 0.00 C ATOM 56 O LYS A 6 21.433 11.212 -3.784 1.00 0.00 O ATOM 57 CB LYS A 6 23.893 10.653 -1.296 1.00 0.00 C ATOM 58 CG LYS A 6 24.911 10.580 -2.457 1.00 0.00 C ATOM 59 CD LYS A 6 25.500 11.931 -2.922 1.00 0.00 C ATOM 60 CE LYS A 6 26.465 12.558 -1.904 1.00 0.00 C ATOM 61 NZ LYS A 6 27.042 13.788 -2.476 1.00 0.00 N ATOM 0 H LYS A 6 22.376 11.084 0.485 1.00 0.00 H new ATOM 0 HA LYS A 6 22.611 12.301 -2.071 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.354 11.199 -0.473 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.708 9.639 -0.941 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.733 9.932 -2.154 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.427 10.103 -3.310 1.00 0.00 H new ATOM 0 HD2 LYS A 6 26.024 11.785 -3.866 1.00 0.00 H new ATOM 0 HD3 LYS A 6 24.684 12.628 -3.115 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.937 12.786 -0.978 1.00 0.00 H new ATOM 0 HE3 LYS A 6 27.257 11.853 -1.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 27.696 14.216 -1.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 27.558 13.556 -3.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 26.279 14.461 -2.693 1.00 0.00 H new ATOM 74 N ARG A 7 21.393 9.295 -2.635 1.00 0.00 N ATOM 75 CA ARG A 7 20.793 8.498 -3.757 1.00 0.00 C ATOM 76 C ARG A 7 19.262 8.683 -4.061 1.00 0.00 C ATOM 77 O ARG A 7 18.800 8.206 -5.101 1.00 0.00 O ATOM 78 CB ARG A 7 21.199 7.012 -3.545 1.00 0.00 C ATOM 79 CG ARG A 7 22.655 6.674 -3.963 1.00 0.00 C ATOM 80 CD ARG A 7 23.290 5.496 -3.201 1.00 0.00 C ATOM 81 NE ARG A 7 23.735 5.968 -1.860 1.00 0.00 N ATOM 82 CZ ARG A 7 24.756 5.490 -1.160 1.00 0.00 C ATOM 83 NH1 ARG A 7 25.507 4.503 -1.534 1.00 0.00 N ATOM 84 NH2 ARG A 7 25.009 6.041 -0.029 1.00 0.00 N ATOM 0 H ARG A 7 21.527 8.762 -1.776 1.00 0.00 H new ATOM 0 HA ARG A 7 21.211 8.907 -4.677 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.069 6.760 -2.492 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.516 6.378 -4.111 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.669 6.448 -5.029 1.00 0.00 H new ATOM 0 HG3 ARG A 7 23.275 7.559 -3.817 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.570 4.685 -3.094 1.00 0.00 H new ATOM 0 HD3 ARG A 7 24.137 5.099 -3.760 1.00 0.00 H new ATOM 0 HE ARG A 7 23.204 6.731 -1.440 1.00 0.00 H new ATOM 0 HH11 ARG A 7 25.330 4.036 -2.424 1.00 0.00 H new ATOM 0 HH12 ARG A 7 26.275 4.193 -0.939 1.00 0.00 H new ATOM 0 HH21 ARG A 7 24.434 6.816 0.301 1.00 0.00 H new ATOM 0 HH22 ARG A 7 25.785 5.704 0.540 1.00 0.00 H new ATOM 97 N CYS A 8 18.482 9.382 -3.222 1.00 0.00 N ATOM 98 CA CYS A 8 17.046 9.661 -3.482 1.00 0.00 C ATOM 99 C CYS A 8 16.761 10.802 -4.523 1.00 0.00 C ATOM 100 O CYS A 8 16.236 10.521 -5.604 1.00 0.00 O ATOM 101 CB CYS A 8 16.384 9.801 -2.094 1.00 0.00 C ATOM 102 SG CYS A 8 17.138 11.113 -1.119 1.00 0.00 S ATOM 0 H CYS A 8 18.821 9.773 -2.343 1.00 0.00 H new ATOM 0 HA CYS A 8 16.579 8.836 -4.021 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.321 10.006 -2.218 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.466 8.856 -1.556 1.00 0.00 H new ATOM 107 N ALA A 9 17.113 12.064 -4.223 1.00 0.00 N ATOM 108 CA ALA A 9 16.883 13.229 -5.122 1.00 0.00 C ATOM 109 C ALA A 9 17.981 14.317 -4.885 1.00 0.00 C ATOM 110 O ALA A 9 17.887 15.126 -3.957 1.00 0.00 O ATOM 111 CB ALA A 9 15.455 13.758 -4.887 1.00 0.00 C ATOM 0 H ALA A 9 17.569 12.316 -3.346 1.00 0.00 H new ATOM 0 HA ALA A 9 16.964 12.933 -6.168 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.272 14.612 -5.539 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.734 12.971 -5.109 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.348 14.066 -3.847 1.00 0.00 H new ATOM 117 N TRP A 10 19.047 14.290 -5.707 1.00 0.00 N ATOM 118 CA TRP A 10 20.296 15.087 -5.500 1.00 0.00 C ATOM 119 C TRP A 10 20.925 15.039 -4.055 1.00 0.00 C ATOM 120 O TRP A 10 21.495 14.014 -3.675 1.00 0.00 O ATOM 121 CB TRP A 10 20.265 16.430 -6.299 1.00 0.00 C ATOM 122 CG TRP A 10 19.414 17.603 -5.788 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.030 17.775 -5.993 1.00 0.00 C ATOM 124 CD2 TRP A 10 19.832 18.745 -5.121 1.00 0.00 C ATOM 125 NE1 TRP A 10 17.568 18.998 -5.466 1.00 0.00 N ATOM 126 CE2 TRP A 10 18.702 19.576 -4.925 1.00 0.00 C ATOM 127 CE3 TRP A 10 21.112 19.151 -4.655 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.836 20.806 -4.247 1.00 0.00 C ATOM 129 CZ3 TRP A 10 21.218 20.369 -3.983 1.00 0.00 C ATOM 130 CH2 TRP A 10 20.097 21.181 -3.775 1.00 0.00 C ATOM 0 H TRP A 10 19.077 13.711 -6.546 1.00 0.00 H new ATOM 0 HA TRP A 10 21.116 14.554 -5.980 1.00 0.00 H new ATOM 0 HB2 TRP A 10 21.293 16.784 -6.379 1.00 0.00 H new ATOM 0 HB3 TRP A 10 19.928 16.199 -7.310 1.00 0.00 H new ATOM 0 HD1 TRP A 10 17.399 17.056 -6.494 1.00 0.00 H new ATOM 0 HE1 TRP A 10 16.618 19.370 -5.480 1.00 0.00 H new ATOM 0 HE3 TRP A 10 21.982 18.531 -4.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 17.980 21.446 -4.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 22.182 20.691 -3.617 1.00 0.00 H new ATOM 0 HH2 TRP A 10 20.208 22.113 -3.241 1.00 0.00 H new ATOM 141 N ARG A 11 20.815 16.114 -3.263 1.00 0.00 N ATOM 142 CA ARG A 11 21.074 16.110 -1.797 1.00 0.00 C ATOM 143 C ARG A 11 20.420 17.406 -1.194 1.00 0.00 C ATOM 144 O ARG A 11 21.079 18.442 -1.038 1.00 0.00 O ATOM 145 CB ARG A 11 22.599 15.983 -1.505 1.00 0.00 C ATOM 146 CG ARG A 11 22.929 15.706 -0.024 1.00 0.00 C ATOM 147 CD ARG A 11 24.439 15.568 0.208 1.00 0.00 C ATOM 148 NE ARG A 11 24.679 15.267 1.641 1.00 0.00 N ATOM 149 CZ ARG A 11 25.128 16.116 2.557 1.00 0.00 C ATOM 150 NH1 ARG A 11 25.405 17.359 2.334 1.00 0.00 N ATOM 151 NH2 ARG A 11 25.273 15.677 3.754 1.00 0.00 N ATOM 0 H ARG A 11 20.540 17.030 -3.618 1.00 0.00 H new ATOM 0 HA ARG A 11 20.622 15.243 -1.316 1.00 0.00 H new ATOM 0 HB2 ARG A 11 23.010 15.179 -2.116 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.096 16.903 -1.812 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.539 16.516 0.593 1.00 0.00 H new ATOM 0 HG3 ARG A 11 22.427 14.792 0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.845 14.773 -0.417 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.950 16.489 -0.075 1.00 0.00 H new ATOM 0 HE ARG A 11 24.480 14.316 1.952 1.00 0.00 H new ATOM 0 HH11 ARG A 11 25.282 17.749 1.400 1.00 0.00 H new ATOM 0 HH12 ARG A 11 25.747 17.949 3.092 1.00 0.00 H new ATOM 0 HH21 ARG A 11 25.046 14.707 3.972 1.00 0.00 H new ATOM 0 HH22 ARG A 11 25.616 16.298 4.487 1.00 0.00 H new ATOM 164 N CYS A 12 19.113 17.362 -0.888 1.00 0.00 N ATOM 165 CA CYS A 12 18.275 18.577 -0.682 1.00 0.00 C ATOM 166 C CYS A 12 17.791 18.775 0.797 1.00 0.00 C ATOM 167 O CYS A 12 16.671 18.453 1.195 1.00 0.00 O ATOM 168 CB CYS A 12 17.118 18.397 -1.692 1.00 0.00 C ATOM 169 SG CYS A 12 16.050 19.852 -1.726 1.00 0.00 S ATOM 0 H CYS A 12 18.598 16.489 -0.774 1.00 0.00 H new ATOM 0 HA CYS A 12 18.838 19.494 -0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 12 17.525 18.218 -2.687 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.531 17.518 -1.424 1.00 0.00 H new HETATM 174 N NH2 A 13 18.596 19.324 1.680 1.00 0.00 N TER 177 NH2 A 13