USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 hydrogens (9 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+ 135:sc= 0.0334 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 62.108 -7.063 24.783 1.00 0.00 N ATOM 2 CA GLY A 1 61.857 -5.799 25.492 1.00 0.00 C ATOM 3 C GLY A 1 60.952 -4.892 24.681 1.00 0.00 C ATOM 4 O GLY A 1 61.005 -4.874 23.455 1.00 0.00 O ATOM 0 H1 GLY A 1 63.120 -7.296 24.836 1.00 0.00 H new ATOM 0 H2 GLY A 1 61.554 -7.825 25.224 1.00 0.00 H new ATOM 0 H3 GLY A 1 61.827 -6.964 23.787 1.00 0.00 H new ATOM 0 HA2 GLY A 1 61.399 -6.005 26.459 1.00 0.00 H new ATOM 0 HA3 GLY A 1 62.803 -5.294 25.688 1.00 0.00 H new HETATM 10 N 81S A 2 60.092 -4.126 25.348 1.00 0.00 N HETATM 11 CA 81S A 2 58.967 -3.387 24.739 1.00 0.00 C HETATM 12 CB 81S A 2 57.637 -3.925 25.298 1.00 0.00 C HETATM 13 CG 81S A 2 57.397 -5.424 25.547 1.00 0.00 C HETATM 14 CD1 81S A 2 57.716 -6.202 24.260 1.00 0.00 C HETATM 15 SE 81S A 2 56.307 -6.616 23.184 1.00 0.00 S HETATM 16 SD2 81S A 2 58.224 -6.020 27.055 1.00 0.00 S HETATM 17 C 81S A 2 58.969 -1.863 24.996 1.00 0.00 C HETATM 18 O 81S A 2 57.979 -1.195 24.714 1.00 0.00 O ATOM 26 N ALA A 3 60.016 -1.350 25.633 1.00 0.00 N ATOM 27 CA ALA A 3 60.083 -0.038 26.290 1.00 0.00 C ATOM 28 C ALA A 3 59.576 1.163 25.461 1.00 0.00 C ATOM 29 O ALA A 3 59.130 2.156 26.046 1.00 0.00 O ATOM 30 CB ALA A 3 61.541 0.182 26.702 1.00 0.00 C ATOM 0 H ALA A 3 60.894 -1.864 25.712 1.00 0.00 H new ATOM 0 HA ALA A 3 59.398 -0.071 27.137 1.00 0.00 H new ATOM 0 HB1 ALA A 3 61.638 1.149 27.196 1.00 0.00 H new ATOM 0 HB2 ALA A 3 61.849 -0.608 27.387 1.00 0.00 H new ATOM 0 HB3 ALA A 3 62.176 0.162 25.817 1.00 0.00 H new ATOM 36 N SER A 4 59.644 1.088 24.129 1.00 0.00 N ATOM 37 CA SER A 4 59.156 2.109 23.189 1.00 0.00 C ATOM 38 C SER A 4 58.140 1.561 22.163 1.00 0.00 C ATOM 39 O SER A 4 57.851 2.239 21.173 1.00 0.00 O ATOM 40 CB SER A 4 60.361 2.741 22.482 1.00 0.00 C ATOM 41 OG SER A 4 61.193 3.404 23.420 1.00 0.00 O ATOM 0 H SER A 4 60.056 0.285 23.654 1.00 0.00 H new ATOM 0 HA SER A 4 58.614 2.860 23.763 1.00 0.00 H new ATOM 0 HB2 SER A 4 60.931 1.971 21.962 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.018 3.448 21.727 1.00 0.00 H new ATOM 0 HG SER A 4 61.959 3.801 22.955 1.00 0.00 H new ATOM 47 N ASP A 5 57.576 0.362 22.362 1.00 0.00 N ATOM 48 CA ASP A 5 56.538 -0.218 21.499 1.00 0.00 C ATOM 49 C ASP A 5 55.133 0.341 21.818 1.00 0.00 C ATOM 50 O ASP A 5 54.751 0.392 22.996 1.00 0.00 O ATOM 51 CB ASP A 5 56.539 -1.750 21.593 1.00 0.00 C ATOM 52 CG ASP A 5 55.573 -2.349 20.562 1.00 0.00 C ATOM 53 OD1 ASP A 5 55.998 -2.541 19.395 1.00 0.00 O ATOM 54 OD2 ASP A 5 54.382 -2.556 20.889 1.00 0.00 O1- ATOM 0 H ASP A 5 57.833 -0.243 23.142 1.00 0.00 H new ATOM 0 HA ASP A 5 56.780 0.071 20.476 1.00 0.00 H new ATOM 0 HB2 ASP A 5 57.546 -2.131 21.422 1.00 0.00 H new ATOM 0 HB3 ASP A 5 56.248 -2.059 22.597 1.00 0.00 H new ATOM 59 N PRO A 6 54.323 0.721 20.812 1.00 0.00 N ATOM 60 CA PRO A 6 52.979 1.254 21.034 1.00 0.00 C ATOM 61 C PRO A 6 52.020 0.335 21.804 1.00 0.00 C ATOM 62 O PRO A 6 51.152 0.835 22.524 1.00 0.00 O ATOM 63 CB PRO A 6 52.430 1.565 19.636 1.00 0.00 C ATOM 64 CG PRO A 6 53.686 1.882 18.830 1.00 0.00 C ATOM 65 CD PRO A 6 54.696 0.900 19.414 1.00 0.00 C ATOM 0 HA PRO A 6 53.052 2.129 21.680 1.00 0.00 H new ATOM 0 HB2 PRO A 6 51.887 0.717 19.219 1.00 0.00 H new ATOM 0 HB3 PRO A 6 51.739 2.408 19.653 1.00 0.00 H new ATOM 0 HG2 PRO A 6 53.535 1.725 17.762 1.00 0.00 H new ATOM 0 HG3 PRO A 6 54.002 2.917 18.959 1.00 0.00 H new ATOM 0 HD2 PRO A 6 54.671 -0.049 18.879 1.00 0.00 H new ATOM 0 HD3 PRO A 6 55.711 1.287 19.328 1.00 0.00 H new ATOM 73 N ARG A 7 52.137 -1.001 21.702 1.00 0.00 N ATOM 74 CA ARG A 7 51.102 -1.938 22.168 1.00 0.00 C ATOM 75 C ARG A 7 51.519 -2.625 23.456 1.00 0.00 C ATOM 76 O ARG A 7 50.658 -2.929 24.288 1.00 0.00 O ATOM 77 CB ARG A 7 50.843 -2.995 21.080 1.00 0.00 C ATOM 78 CG ARG A 7 50.458 -2.440 19.698 1.00 0.00 C ATOM 79 CD ARG A 7 49.312 -1.423 19.726 1.00 0.00 C ATOM 80 NE ARG A 7 48.101 -1.968 20.361 1.00 0.00 N ATOM 81 CZ ARG A 7 46.998 -1.303 20.636 1.00 0.00 C ATOM 82 NH1 ARG A 7 46.839 -0.046 20.351 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 46.018 -1.922 21.218 1.00 0.00 N ATOM 0 H ARG A 7 52.952 -1.460 21.294 1.00 0.00 H new ATOM 0 HA ARG A 7 50.191 -1.372 22.365 1.00 0.00 H new ATOM 0 HB2 ARG A 7 51.739 -3.606 20.970 1.00 0.00 H new ATOM 0 HB3 ARG A 7 50.046 -3.656 21.422 1.00 0.00 H new ATOM 0 HG2 ARG A 7 51.334 -1.971 19.250 1.00 0.00 H new ATOM 0 HG3 ARG A 7 50.176 -3.271 19.051 1.00 0.00 H new ATOM 0 HD2 ARG A 7 49.633 -0.531 20.265 1.00 0.00 H new ATOM 0 HD3 ARG A 7 49.078 -1.113 18.707 1.00 0.00 H new ATOM 0 HE ARG A 7 48.118 -2.956 20.612 1.00 0.00 H new ATOM 0 HH11 ARG A 7 47.589 0.472 19.893 1.00 0.00 H new ATOM 0 HH12 ARG A 7 45.964 0.423 20.585 1.00 0.00 H new ATOM 0 HH21 ARG A 7 46.108 -2.910 21.456 1.00 0.00 H new ATOM 0 HH22 ARG A 7 45.157 -1.421 21.438 1.00 0.00 H new ATOM 97 N CYS A 8 52.821 -2.867 23.603 1.00 0.00 N ATOM 98 CA CYS A 8 53.365 -3.676 24.681 1.00 0.00 C ATOM 99 C CYS A 8 54.343 -2.973 25.642 1.00 0.00 C ATOM 100 O CYS A 8 54.865 -3.624 26.547 1.00 0.00 O ATOM 101 CB CYS A 8 53.926 -4.967 24.077 1.00 0.00 C ATOM 102 SG CYS A 8 55.286 -4.877 22.884 1.00 0.00 S ATOM 0 H CYS A 8 53.531 -2.501 22.968 1.00 0.00 H new ATOM 0 HA CYS A 8 52.539 -3.900 25.356 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.257 -5.597 24.903 1.00 0.00 H new ATOM 0 HB3 CYS A 8 53.100 -5.486 23.592 1.00 0.00 H new ATOM 107 N ALA A 9 54.537 -1.651 25.568 1.00 0.00 N ATOM 108 CA ALA A 9 55.131 -0.882 26.679 1.00 0.00 C ATOM 109 C ALA A 9 54.233 -0.823 27.940 1.00 0.00 C ATOM 110 O ALA A 9 54.675 -0.403 29.004 1.00 0.00 O ATOM 111 CB ALA A 9 55.467 0.522 26.173 1.00 0.00 C ATOM 0 H ALA A 9 54.293 -1.088 24.753 1.00 0.00 H new ATOM 0 HA ALA A 9 56.036 -1.398 26.999 1.00 0.00 H new ATOM 0 HB1 ALA A 9 55.907 1.105 26.982 1.00 0.00 H new ATOM 0 HB2 ALA A 9 56.177 0.452 25.349 1.00 0.00 H new ATOM 0 HB3 ALA A 9 54.557 1.012 25.827 1.00 0.00 H new ATOM 117 N TRP A 10 52.973 -1.245 27.821 1.00 0.00 N ATOM 118 CA TRP A 10 51.889 -1.170 28.809 1.00 0.00 C ATOM 119 C TRP A 10 52.282 -1.460 30.281 1.00 0.00 C ATOM 120 O TRP A 10 51.886 -0.716 31.183 1.00 0.00 O ATOM 121 CB TRP A 10 50.803 -2.128 28.296 1.00 0.00 C ATOM 122 CG TRP A 10 49.415 -1.785 28.717 1.00 0.00 C ATOM 123 CD1 TRP A 10 48.625 -0.858 28.135 1.00 0.00 C ATOM 124 CD2 TRP A 10 48.622 -2.379 29.779 1.00 0.00 C ATOM 125 NE1 TRP A 10 47.406 -0.811 28.791 1.00 0.00 N ATOM 126 CE2 TRP A 10 47.359 -1.717 29.829 1.00 0.00 C ATOM 127 CE3 TRP A 10 48.847 -3.427 30.691 1.00 0.00 C ATOM 128 CZ2 TRP A 10 46.377 -2.055 30.770 1.00 0.00 C ATOM 129 CZ3 TRP A 10 47.864 -3.781 31.634 1.00 0.00 C ATOM 130 CH2 TRP A 10 46.636 -3.093 31.682 1.00 0.00 C ATOM 0 H TRP A 10 52.655 -1.686 26.958 1.00 0.00 H new ATOM 0 HA TRP A 10 51.548 -0.137 28.878 1.00 0.00 H new ATOM 0 HB2 TRP A 10 50.842 -2.149 27.207 1.00 0.00 H new ATOM 0 HB3 TRP A 10 51.034 -3.135 28.643 1.00 0.00 H new ATOM 0 HD1 TRP A 10 48.901 -0.247 27.288 1.00 0.00 H new ATOM 0 HE1 TRP A 10 46.641 -0.186 28.538 1.00 0.00 H new ATOM 0 HE3 TRP A 10 49.783 -3.965 30.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 45.436 -1.526 30.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 48.053 -4.587 32.327 1.00 0.00 H new ATOM 0 HH2 TRP A 10 45.894 -3.363 32.419 1.00 0.00 H new ATOM 141 N ARG A 11 53.091 -2.494 30.554 1.00 0.00 N ATOM 142 CA ARG A 11 53.810 -2.716 31.835 1.00 0.00 C ATOM 143 C ARG A 11 55.332 -2.554 31.695 1.00 0.00 C ATOM 144 O ARG A 11 55.984 -2.140 32.656 1.00 0.00 O ATOM 145 CB ARG A 11 53.542 -4.136 32.372 1.00 0.00 C ATOM 146 CG ARG A 11 52.080 -4.565 32.565 1.00 0.00 C ATOM 147 CD ARG A 11 51.289 -3.809 33.645 1.00 0.00 C ATOM 148 NE ARG A 11 50.769 -2.497 33.207 1.00 0.00 N ATOM 149 CZ ARG A 11 49.725 -1.864 33.717 1.00 0.00 C ATOM 150 NH1 ARG A 11 49.029 -2.318 34.718 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 49.324 -0.727 33.239 1.00 0.00 N ATOM 0 H ARG A 11 53.275 -3.229 29.871 1.00 0.00 H new ATOM 0 HA ARG A 11 53.432 -1.959 32.522 1.00 0.00 H new ATOM 0 HB2 ARG A 11 54.012 -4.846 31.691 1.00 0.00 H new ATOM 0 HB3 ARG A 11 54.049 -4.232 33.332 1.00 0.00 H new ATOM 0 HG2 ARG A 11 51.560 -4.448 31.614 1.00 0.00 H new ATOM 0 HG3 ARG A 11 52.064 -5.627 32.809 1.00 0.00 H new ATOM 0 HD2 ARG A 11 50.453 -4.429 33.968 1.00 0.00 H new ATOM 0 HD3 ARG A 11 51.931 -3.661 34.513 1.00 0.00 H new ATOM 0 HE ARG A 11 51.260 -2.037 32.441 1.00 0.00 H new ATOM 0 HH11 ARG A 11 49.279 -3.207 35.152 1.00 0.00 H new ATOM 0 HH12 ARG A 11 48.233 -1.785 35.069 1.00 0.00 H new ATOM 0 HH21 ARG A 11 49.816 -0.302 32.453 1.00 0.00 H new ATOM 0 HH22 ARG A 11 48.516 -0.258 33.649 1.00 0.00 H new ATOM 165 N CYS A 12 55.894 -2.936 30.545 1.00 0.00 N ATOM 166 CA CYS A 12 57.351 -2.975 30.315 1.00 0.00 C ATOM 167 C CYS A 12 58.048 -1.598 30.423 1.00 0.00 C ATOM 168 O CYS A 12 57.558 -0.577 29.945 1.00 0.00 O ATOM 169 CB CYS A 12 57.680 -3.608 28.955 1.00 0.00 C ATOM 170 SG CYS A 12 57.113 -5.309 28.639 1.00 0.00 S ATOM 0 H CYS A 12 55.349 -3.231 29.735 1.00 0.00 H new ATOM 0 HA CYS A 12 57.746 -3.592 31.122 1.00 0.00 H new ATOM 0 HB2 CYS A 12 57.260 -2.968 28.179 1.00 0.00 H new ATOM 0 HB3 CYS A 12 58.763 -3.590 28.832 1.00 0.00 H new HETATM 175 N NH2 A 13 59.254 -1.552 30.974 1.00 0.00 N TER 178 NH2 A 13