USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -156:sc= 0.006 (180deg=-0.0301) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.243 13.086 0.363 1.00 0.00 N ATOM 2 CA GLY A 1 10.817 14.404 -0.022 1.00 0.00 C ATOM 3 C GLY A 1 12.340 14.493 0.152 1.00 0.00 C ATOM 4 O GLY A 1 13.095 13.972 -0.674 1.00 0.00 O ATOM 0 H1 GLY A 1 9.213 13.101 0.219 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.664 12.339 -0.225 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.450 12.896 1.364 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.567 14.608 -1.063 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.346 15.183 0.577 1.00 0.00 H new ATOM 9 N CYS A 2 12.797 15.143 1.221 1.00 0.00 N ATOM 10 CA CYS A 2 14.240 15.262 1.542 1.00 0.00 C ATOM 11 C CYS A 2 14.777 14.000 2.290 1.00 0.00 C ATOM 12 O CYS A 2 14.574 13.837 3.498 1.00 0.00 O ATOM 13 CB CYS A 2 14.413 16.556 2.360 1.00 0.00 C ATOM 14 SG CYS A 2 16.163 16.969 2.408 1.00 0.00 S ATOM 0 H CYS A 2 12.188 15.606 1.896 1.00 0.00 H new ATOM 0 HA CYS A 2 14.834 15.317 0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.844 17.369 1.909 1.00 0.00 H new ATOM 0 HB3 CYS A 2 14.028 16.420 3.371 1.00 0.00 H new ATOM 19 N CYS A 3 15.459 13.090 1.580 1.00 0.00 N ATOM 20 CA CYS A 3 15.863 11.790 2.167 1.00 0.00 C ATOM 21 C CYS A 3 17.117 11.863 3.105 1.00 0.00 C ATOM 22 O CYS A 3 18.160 12.424 2.755 1.00 0.00 O ATOM 23 CB CYS A 3 16.090 10.819 0.991 1.00 0.00 C ATOM 24 SG CYS A 3 14.647 10.710 -0.087 1.00 0.00 S ATOM 0 H CYS A 3 15.743 13.221 0.609 1.00 0.00 H new ATOM 0 HA CYS A 3 15.068 11.444 2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.952 11.149 0.410 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.327 9.829 1.380 1.00 0.00 H new ATOM 29 N SER A 4 17.045 11.219 4.277 1.00 0.00 N ATOM 30 CA SER A 4 18.260 10.629 4.928 1.00 0.00 C ATOM 31 C SER A 4 18.917 9.417 4.164 1.00 0.00 C ATOM 32 O SER A 4 20.125 9.194 4.284 1.00 0.00 O ATOM 33 CB SER A 4 17.901 10.199 6.368 1.00 0.00 C ATOM 34 OG SER A 4 17.516 11.302 7.194 1.00 0.00 O ATOM 0 H SER A 4 16.180 11.085 4.801 1.00 0.00 H new ATOM 0 HA SER A 4 19.014 11.416 4.912 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.087 9.474 6.334 1.00 0.00 H new ATOM 0 HB3 SER A 4 18.758 9.696 6.817 1.00 0.00 H new ATOM 0 HG SER A 4 17.298 10.977 8.092 1.00 0.00 H new ATOM 40 N ASP A 5 18.139 8.622 3.400 1.00 0.00 N ATOM 41 CA ASP A 5 18.676 7.600 2.464 1.00 0.00 C ATOM 42 C ASP A 5 19.355 8.238 1.205 1.00 0.00 C ATOM 43 O ASP A 5 18.786 9.108 0.539 1.00 0.00 O ATOM 44 CB ASP A 5 17.496 6.640 2.153 1.00 0.00 C ATOM 45 CG ASP A 5 17.867 5.310 1.508 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.430 4.934 0.424 1.00 0.00 O ATOM 47 OD2 ASP A 5 18.717 4.576 2.274 1.00 0.00 O ATOM 0 H ASP A 5 17.120 8.667 3.411 1.00 0.00 H new ATOM 0 HA ASP A 5 19.494 7.033 2.909 1.00 0.00 H new ATOM 0 HB2 ASP A 5 16.966 6.434 3.083 1.00 0.00 H new ATOM 0 HB3 ASP A 5 16.797 7.157 1.496 1.00 0.00 H new ATOM 53 N LYS A 6 20.603 7.831 0.924 1.00 0.00 N ATOM 54 CA LYS A 6 21.575 8.658 0.147 1.00 0.00 C ATOM 55 C LYS A 6 21.159 9.189 -1.261 1.00 0.00 C ATOM 56 O LYS A 6 21.457 10.345 -1.571 1.00 0.00 O ATOM 57 CB LYS A 6 22.955 7.934 0.093 1.00 0.00 C ATOM 58 CG LYS A 6 23.648 7.603 1.439 1.00 0.00 C ATOM 59 CD LYS A 6 24.004 8.820 2.323 1.00 0.00 C ATOM 60 CE LYS A 6 24.412 8.468 3.761 1.00 0.00 C ATOM 61 NZ LYS A 6 23.240 8.023 4.546 1.00 0.00 N ATOM 0 H LYS A 6 20.976 6.929 1.220 1.00 0.00 H new ATOM 0 HA LYS A 6 21.619 9.586 0.717 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.823 7.001 -0.455 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.636 8.553 -0.491 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.997 6.940 2.009 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.563 7.048 1.230 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.820 9.369 1.852 1.00 0.00 H new ATOM 0 HD3 LYS A 6 23.146 9.491 2.357 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.166 7.681 3.747 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.866 9.337 4.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 23.421 8.178 5.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 22.402 8.567 4.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 23.072 7.011 4.376 1.00 0.00 H new ATOM 74 N ARG A 7 20.492 8.396 -2.111 1.00 0.00 N ATOM 75 CA ARG A 7 20.084 8.850 -3.475 1.00 0.00 C ATOM 76 C ARG A 7 18.548 9.073 -3.704 1.00 0.00 C ATOM 77 O ARG A 7 17.993 8.772 -4.761 1.00 0.00 O ATOM 78 CB ARG A 7 20.835 7.941 -4.482 1.00 0.00 C ATOM 79 CG ARG A 7 20.945 8.437 -5.952 1.00 0.00 C ATOM 80 CD ARG A 7 21.563 9.841 -6.164 1.00 0.00 C ATOM 81 NE ARG A 7 20.509 10.896 -6.107 1.00 0.00 N ATOM 82 CZ ARG A 7 20.566 12.045 -5.443 1.00 0.00 C ATOM 83 NH1 ARG A 7 21.573 12.441 -4.729 1.00 0.00 N ATOM 84 NH2 ARG A 7 19.553 12.832 -5.516 1.00 0.00 N ATOM 0 H ARG A 7 20.218 7.438 -1.892 1.00 0.00 H new ATOM 0 HA ARG A 7 20.390 9.883 -3.637 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.845 7.782 -4.104 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.342 6.969 -4.491 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.539 7.715 -6.512 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.946 8.435 -6.388 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.316 10.031 -5.400 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.070 9.879 -7.128 1.00 0.00 H new ATOM 0 HE ARG A 7 19.654 10.716 -6.634 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.402 11.853 -4.647 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.536 13.340 -4.249 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.740 12.566 -6.071 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.562 13.723 -5.019 1.00 0.00 H new ATOM 97 N CYS A 8 17.868 9.750 -2.767 1.00 0.00 N ATOM 98 CA CYS A 8 16.907 10.838 -3.129 1.00 0.00 C ATOM 99 C CYS A 8 17.084 12.139 -2.266 1.00 0.00 C ATOM 100 O CYS A 8 16.116 12.745 -1.791 1.00 0.00 O ATOM 101 CB CYS A 8 15.483 10.247 -3.122 1.00 0.00 C ATOM 102 SG CYS A 8 15.024 9.426 -1.578 1.00 0.00 S ATOM 0 H CYS A 8 17.953 9.578 -1.765 1.00 0.00 H new ATOM 0 HA CYS A 8 17.120 11.196 -4.136 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.770 11.047 -3.320 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.395 9.532 -3.940 1.00 0.00 H new ATOM 107 N ALA A 9 18.337 12.579 -2.060 1.00 0.00 N ATOM 108 CA ALA A 9 18.694 13.485 -0.947 1.00 0.00 C ATOM 109 C ALA A 9 19.393 14.783 -1.441 1.00 0.00 C ATOM 110 O ALA A 9 20.618 14.822 -1.606 1.00 0.00 O ATOM 111 CB ALA A 9 19.586 12.643 -0.005 1.00 0.00 C ATOM 0 H ALA A 9 19.127 12.322 -2.652 1.00 0.00 H new ATOM 0 HA ALA A 9 17.808 13.849 -0.426 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.891 13.251 0.847 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.026 11.777 0.349 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.471 12.307 -0.546 1.00 0.00 H new ATOM 117 N TRP A 10 18.649 15.891 -1.603 1.00 0.00 N ATOM 118 CA TRP A 10 19.247 17.251 -1.440 1.00 0.00 C ATOM 119 C TRP A 10 19.251 17.595 0.088 1.00 0.00 C ATOM 120 O TRP A 10 18.211 17.889 0.683 1.00 0.00 O ATOM 121 CB TRP A 10 18.527 18.296 -2.328 1.00 0.00 C ATOM 122 CG TRP A 10 19.384 19.548 -2.547 1.00 0.00 C ATOM 123 CD1 TRP A 10 19.438 20.688 -1.713 1.00 0.00 C ATOM 124 CD2 TRP A 10 20.352 19.747 -3.515 1.00 0.00 C ATOM 125 NE1 TRP A 10 20.437 21.590 -2.133 1.00 0.00 N ATOM 126 CE2 TRP A 10 20.989 20.982 -3.249 1.00 0.00 C ATOM 127 CE3 TRP A 10 20.737 18.965 -4.635 1.00 0.00 C ATOM 128 CZ2 TRP A 10 22.030 21.434 -4.088 1.00 0.00 C ATOM 129 CZ3 TRP A 10 21.760 19.440 -5.456 1.00 0.00 C ATOM 130 CH2 TRP A 10 22.402 20.654 -5.185 1.00 0.00 C ATOM 0 H TRP A 10 17.657 15.887 -1.841 1.00 0.00 H new ATOM 0 HA TRP A 10 20.279 17.270 -1.791 1.00 0.00 H new ATOM 0 HB2 TRP A 10 18.285 17.848 -3.292 1.00 0.00 H new ATOM 0 HB3 TRP A 10 17.583 18.579 -1.862 1.00 0.00 H new ATOM 0 HD1 TRP A 10 18.794 20.848 -0.861 1.00 0.00 H new ATOM 0 HE1 TRP A 10 20.694 22.483 -1.713 1.00 0.00 H new ATOM 0 HE3 TRP A 10 20.250 18.025 -4.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 22.531 22.369 -3.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 22.062 18.861 -6.316 1.00 0.00 H new ATOM 0 HH2 TRP A 10 23.196 20.992 -5.834 1.00 0.00 H new ATOM 141 N ARG A 11 20.410 17.423 0.736 1.00 0.00 N ATOM 142 CA ARG A 11 20.481 17.000 2.162 1.00 0.00 C ATOM 143 C ARG A 11 20.106 18.122 3.184 1.00 0.00 C ATOM 144 O ARG A 11 20.700 19.204 3.183 1.00 0.00 O ATOM 145 CB ARG A 11 21.904 16.419 2.386 1.00 0.00 C ATOM 146 CG ARG A 11 22.110 14.992 1.815 1.00 0.00 C ATOM 147 CD ARG A 11 23.591 14.594 1.728 1.00 0.00 C ATOM 148 NE ARG A 11 23.754 13.162 1.347 1.00 0.00 N ATOM 149 CZ ARG A 11 23.763 12.673 0.108 1.00 0.00 C ATOM 150 NH1 ARG A 11 23.606 13.375 -0.969 1.00 0.00 N ATOM 151 NH2 ARG A 11 23.978 11.418 -0.032 1.00 0.00 N ATOM 0 H ARG A 11 21.322 17.568 0.303 1.00 0.00 H new ATOM 0 HA ARG A 11 19.722 16.242 2.355 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.633 17.089 1.929 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.112 16.403 3.456 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.582 14.275 2.443 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.664 14.935 0.822 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.095 15.225 0.996 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.073 14.772 2.689 1.00 0.00 H new ATOM 0 HE ARG A 11 23.870 12.493 2.108 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.462 14.383 -0.904 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.626 12.920 -1.882 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.134 10.833 0.789 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.993 11.004 -0.964 1.00 0.00 H new ATOM 164 N CYS A 12 19.100 17.860 4.031 1.00 0.00 N ATOM 165 CA CYS A 12 18.513 18.879 4.937 1.00 0.00 C ATOM 166 C CYS A 12 19.042 18.716 6.388 1.00 0.00 C ATOM 167 O CYS A 12 18.378 18.281 7.329 1.00 0.00 O ATOM 168 CB CYS A 12 16.979 18.734 4.823 1.00 0.00 C ATOM 169 SG CYS A 12 16.432 18.823 3.109 1.00 0.00 S ATOM 170 OXT CYS A 12 20.347 19.091 6.518 1.00 0.00 O ATOM 0 H CYS A 12 18.666 16.941 4.113 1.00 0.00 H new ATOM 0 HA CYS A 12 18.806 19.889 4.651 1.00 0.00 H new ATOM 0 HB2 CYS A 12 16.669 17.783 5.256 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.494 19.520 5.402 1.00 0.00 H new TER 176 CYS A 12