USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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 ALA N :NH3+ 170:sc= 0 (180deg=-0.117) USER MOD Single : A 6 SER OG : rot -63:sc= 0.838 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.063 5.901 3.296 1.00 0.00 N ATOM 2 CA ALA A 1 3.080 5.804 1.813 1.00 0.00 C ATOM 3 C ALA A 1 2.710 4.398 1.353 1.00 0.00 C ATOM 4 O ALA A 1 3.285 3.874 0.399 1.00 0.00 O ATOM 5 CB ALA A 1 4.449 6.192 1.276 1.00 0.00 C ATOM 0 H1 ALA A 1 3.478 6.808 3.589 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.082 5.843 3.636 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.617 5.120 3.701 1.00 0.00 H new ATOM 0 HA ALA A 1 2.336 6.496 1.418 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.448 6.117 0.189 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.678 7.217 1.569 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.204 5.521 1.685 1.00 0.00 H new ATOM 13 N CYS A 2 1.747 3.792 2.039 1.00 0.00 N ATOM 14 CA CYS A 2 1.295 2.455 1.711 1.00 0.00 C ATOM 15 C CYS A 2 0.212 2.494 0.637 1.00 0.00 C ATOM 16 O CYS A 2 -0.347 3.550 0.344 1.00 0.00 O ATOM 17 CB CYS A 2 0.770 1.782 2.975 1.00 0.00 C ATOM 18 SG CYS A 2 1.636 0.242 3.421 1.00 0.00 S ATOM 0 H CYS A 2 1.264 4.215 2.832 1.00 0.00 H new ATOM 0 HA CYS A 2 2.133 1.882 1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.850 2.483 3.806 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.290 1.564 2.843 1.00 0.00 H new ATOM 23 N LEU A 3 -0.079 1.336 0.054 1.00 0.00 N ATOM 24 CA LEU A 3 -1.095 1.240 -0.988 1.00 0.00 C ATOM 25 C LEU A 3 -2.410 0.704 -0.416 1.00 0.00 C ATOM 26 O LEU A 3 -2.419 -0.305 0.289 1.00 0.00 O ATOM 27 CB LEU A 3 -0.601 0.335 -2.120 1.00 0.00 C ATOM 28 CG LEU A 3 -0.408 1.031 -3.469 1.00 0.00 C ATOM 29 CD1 LEU A 3 0.224 0.080 -4.474 1.00 0.00 C ATOM 30 CD2 LEU A 3 -1.735 1.556 -3.993 1.00 0.00 C ATOM 0 H LEU A 3 0.374 0.452 0.285 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.278 2.238 -1.386 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.347 -0.112 -1.820 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.312 -0.482 -2.248 1.00 0.00 H new ATOM 0 HG LEU A 3 0.264 1.877 -3.326 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.354 0.592 -5.428 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.195 -0.248 -4.103 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.423 -0.786 -4.612 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.578 2.048 -4.953 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.430 0.726 -4.120 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.149 2.271 -3.282 1.00 0.00 H new ATOM 42 N PRO A 4 -3.544 1.372 -0.709 1.00 0.00 N ATOM 43 CA PRO A 4 -4.860 0.951 -0.213 1.00 0.00 C ATOM 44 C PRO A 4 -5.226 -0.461 -0.655 1.00 0.00 C ATOM 45 O PRO A 4 -5.723 -1.262 0.136 1.00 0.00 O ATOM 46 CB PRO A 4 -5.825 1.965 -0.837 1.00 0.00 C ATOM 47 CG PRO A 4 -4.979 3.145 -1.165 1.00 0.00 C ATOM 48 CD PRO A 4 -3.638 2.588 -1.539 1.00 0.00 C ATOM 0 HA PRO A 4 -4.888 0.928 0.876 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.301 1.560 -1.730 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.622 2.231 -0.143 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.408 3.719 -1.986 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.899 3.819 -0.312 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.579 2.357 -2.603 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.833 3.290 -1.320 1.00 0.00 H new ATOM 56 N TRP A 5 -4.981 -0.758 -1.927 1.00 0.00 N ATOM 57 CA TRP A 5 -5.290 -2.073 -2.479 1.00 0.00 C ATOM 58 C TRP A 5 -4.059 -2.978 -2.467 1.00 0.00 C ATOM 59 O TRP A 5 -3.986 -3.951 -3.217 1.00 0.00 O ATOM 60 CB TRP A 5 -5.831 -1.944 -3.910 1.00 0.00 C ATOM 61 CG TRP A 5 -6.237 -0.547 -4.280 1.00 0.00 C ATOM 62 CD1 TRP A 5 -7.390 0.094 -3.929 1.00 0.00 C ATOM 63 CD2 TRP A 5 -5.487 0.382 -5.071 1.00 0.00 C ATOM 64 NE1 TRP A 5 -7.404 1.363 -4.457 1.00 0.00 N ATOM 65 CE2 TRP A 5 -6.246 1.563 -5.162 1.00 0.00 C ATOM 66 CE3 TRP A 5 -4.246 0.328 -5.711 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -5.805 2.679 -5.868 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -3.809 1.436 -6.411 1.00 0.00 C ATOM 69 CH2 TRP A 5 -4.586 2.598 -6.485 1.00 0.00 C ATOM 0 H TRP A 5 -4.570 -0.106 -2.595 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.056 -2.526 -1.850 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.069 -2.288 -4.609 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.690 -2.605 -4.025 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.176 -0.334 -3.325 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -8.154 2.045 -4.343 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.639 -0.564 -5.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -6.403 3.576 -5.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -2.852 1.405 -6.910 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -4.216 3.447 -7.040 1.00 0.00 H new ATOM 80 N SER A 6 -3.095 -2.649 -1.610 1.00 0.00 N ATOM 81 CA SER A 6 -1.864 -3.427 -1.493 1.00 0.00 C ATOM 82 C SER A 6 -0.851 -2.689 -0.625 1.00 0.00 C ATOM 83 O SER A 6 0.120 -2.127 -1.131 1.00 0.00 O ATOM 84 CB SER A 6 -1.263 -3.701 -2.876 1.00 0.00 C ATOM 85 OG SER A 6 0.086 -4.125 -2.771 1.00 0.00 O ATOM 0 H SER A 6 -3.143 -1.845 -0.984 1.00 0.00 H new ATOM 0 HA SER A 6 -2.107 -4.380 -1.023 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.849 -4.466 -3.386 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.318 -2.799 -3.485 1.00 0.00 H new ATOM 0 HG SER A 6 0.623 -3.410 -2.370 1.00 0.00 H new ATOM 91 N ASP A 7 -1.090 -2.689 0.686 1.00 0.00 N ATOM 92 CA ASP A 7 -0.208 -2.013 1.638 1.00 0.00 C ATOM 93 C ASP A 7 1.263 -2.201 1.275 1.00 0.00 C ATOM 94 O ASP A 7 1.943 -1.248 0.893 1.00 0.00 O ATOM 95 CB ASP A 7 -0.463 -2.530 3.055 1.00 0.00 C ATOM 96 CG ASP A 7 -1.931 -2.488 3.431 1.00 0.00 C ATOM 97 OD1 ASP A 7 -2.756 -3.027 2.663 1.00 0.00 O ATOM 98 OD2 ASP A 7 -2.257 -1.915 4.492 1.00 0.00 O ATOM 0 H ASP A 7 -1.891 -3.152 1.115 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.432 -0.947 1.594 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.099 -3.554 3.136 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.108 -1.932 3.765 1.00 0.00 H new ATOM 103 N GLY A 8 1.746 -3.434 1.394 1.00 0.00 N ATOM 104 CA GLY A 8 3.132 -3.720 1.072 1.00 0.00 C ATOM 105 C GLY A 8 4.069 -3.421 2.228 1.00 0.00 C ATOM 106 O GLY A 8 3.726 -3.669 3.384 1.00 0.00 O ATOM 0 H GLY A 8 1.203 -4.239 1.707 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.228 -4.769 0.792 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.430 -3.130 0.205 1.00 0.00 H new ATOM 110 N PRO A 9 5.269 -2.881 1.950 1.00 0.00 N ATOM 111 CA PRO A 9 6.247 -2.553 2.993 1.00 0.00 C ATOM 112 C PRO A 9 5.780 -1.403 3.878 1.00 0.00 C ATOM 113 O PRO A 9 5.765 -0.248 3.455 1.00 0.00 O ATOM 114 CB PRO A 9 7.494 -2.148 2.203 1.00 0.00 C ATOM 115 CG PRO A 9 6.978 -1.703 0.879 1.00 0.00 C ATOM 116 CD PRO A 9 5.767 -2.548 0.602 1.00 0.00 C ATOM 0 HA PRO A 9 6.413 -3.389 3.672 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.038 -1.348 2.705 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.184 -2.985 2.097 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.719 -0.644 0.897 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.731 -1.834 0.102 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.022 -2.005 0.021 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.022 -3.443 0.035 1.00 0.00 H new ATOM 124 N CYS A 10 5.398 -1.729 5.109 1.00 0.00 N ATOM 125 CA CYS A 10 4.929 -0.723 6.055 1.00 0.00 C ATOM 126 C CYS A 10 5.067 -1.219 7.491 1.00 0.00 C ATOM 127 O CYS A 10 4.498 -0.574 8.396 1.00 0.00 O ATOM 128 CB CYS A 10 3.471 -0.362 5.764 1.00 0.00 C ATOM 129 SG CYS A 10 3.262 0.886 4.453 1.00 0.00 S ATOM 130 OXT CYS A 10 5.743 -2.249 7.698 1.00 0.00 O ATOM 0 H CYS A 10 5.404 -2.681 5.474 1.00 0.00 H new ATOM 0 HA CYS A 10 5.547 0.167 5.938 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.934 -1.267 5.479 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.010 0.008 6.680 1.00 0.00 H new TER 135 CYS A 10