USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 56 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 3.098 5.229 3.980 1.00 0.00 N ATOM 11 CA CYS A 2 2.909 3.874 3.480 1.00 0.00 C ATOM 12 C CYS A 2 2.642 3.833 1.978 1.00 0.00 C ATOM 13 O CYS A 2 3.166 2.953 1.311 1.00 0.00 O ATOM 14 CB CYS A 2 1.793 3.164 4.265 1.00 0.00 C ATOM 15 SG CYS A 2 2.266 1.533 4.902 1.00 0.00 S ATOM 0 HA CYS A 2 3.845 3.338 3.639 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.491 3.796 5.100 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.922 3.052 3.619 1.00 0.00 H new ATOM 20 N CYS A 3 1.881 4.768 1.406 1.00 0.00 N ATOM 21 CA CYS A 3 1.539 4.670 -0.012 1.00 0.00 C ATOM 22 C CYS A 3 2.759 4.797 -0.939 1.00 0.00 C ATOM 23 O CYS A 3 2.674 4.398 -2.099 1.00 0.00 O ATOM 24 CB CYS A 3 0.474 5.698 -0.372 1.00 0.00 C ATOM 25 SG CYS A 3 -1.034 5.589 0.620 1.00 0.00 S ATOM 0 H CYS A 3 1.499 5.581 1.889 1.00 0.00 H new ATOM 0 HA CYS A 3 1.140 3.668 -0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.897 6.696 -0.260 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.212 5.579 -1.423 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.873 6.506 0.237 1.00 0.00 H new ATOM 30 N SER A 4 3.898 5.294 -0.445 1.00 0.00 N ATOM 31 CA SER A 4 5.167 5.301 -1.164 1.00 0.00 C ATOM 32 C SER A 4 5.841 3.918 -1.200 1.00 0.00 C ATOM 33 O SER A 4 6.926 3.788 -1.772 1.00 0.00 O ATOM 34 CB SER A 4 6.114 6.307 -0.500 1.00 0.00 C ATOM 35 OG SER A 4 5.532 7.599 -0.399 1.00 0.00 O ATOM 0 H SER A 4 3.960 5.710 0.484 1.00 0.00 H new ATOM 0 HA SER A 4 4.955 5.583 -2.195 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.381 5.951 0.495 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.038 6.369 -1.075 1.00 0.00 H new ATOM 0 HG SER A 4 6.166 8.211 0.031 1.00 0.00 H new ATOM 41 N ASP A 5 5.278 2.886 -0.569 1.00 0.00 N ATOM 42 CA ASP A 5 5.856 1.548 -0.497 1.00 0.00 C ATOM 43 C ASP A 5 4.974 0.623 -1.339 1.00 0.00 C ATOM 44 O ASP A 5 3.754 0.643 -1.163 1.00 0.00 O ATOM 45 CB ASP A 5 5.886 1.057 0.953 1.00 0.00 C ATOM 46 CG ASP A 5 6.417 -0.370 0.988 1.00 0.00 C ATOM 47 OD1 ASP A 5 7.656 -0.510 1.079 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.638 -1.343 0.886 1.00 0.00 O ATOM 0 H ASP A 5 4.385 2.962 -0.082 1.00 0.00 H new ATOM 0 HA ASP A 5 6.880 1.557 -0.870 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.518 1.708 1.557 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.885 1.096 1.383 1.00 0.00 H new ATOM 53 N PRO A 6 5.525 -0.198 -2.247 1.00 0.00 N ATOM 54 CA PRO A 6 4.713 -0.939 -3.208 1.00 0.00 C ATOM 55 C PRO A 6 3.879 -2.043 -2.563 1.00 0.00 C ATOM 56 O PRO A 6 2.912 -2.525 -3.156 1.00 0.00 O ATOM 57 CB PRO A 6 5.717 -1.513 -4.206 1.00 0.00 C ATOM 58 CG PRO A 6 6.968 -1.713 -3.359 1.00 0.00 C ATOM 59 CD PRO A 6 6.937 -0.493 -2.442 1.00 0.00 C ATOM 0 HA PRO A 6 3.978 -0.287 -3.679 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.367 -2.451 -4.636 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.897 -0.829 -5.036 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.934 -2.646 -2.796 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.872 -1.741 -3.968 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.431 -0.701 -1.493 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.457 0.352 -2.893 1.00 0.00 H new ATOM 67 N ARG A 7 4.235 -2.467 -1.352 1.00 0.00 N ATOM 68 CA ARG A 7 3.500 -3.454 -0.574 1.00 0.00 C ATOM 69 C ARG A 7 2.558 -2.793 0.420 1.00 0.00 C ATOM 70 O ARG A 7 1.937 -3.491 1.224 1.00 0.00 O ATOM 71 CB ARG A 7 4.490 -4.416 0.076 1.00 0.00 C ATOM 72 CG ARG A 7 3.947 -5.852 0.048 1.00 0.00 C ATOM 73 CD ARG A 7 5.033 -6.874 0.382 1.00 0.00 C ATOM 74 NE ARG A 7 6.119 -6.842 -0.614 1.00 0.00 N ATOM 75 CZ ARG A 7 6.110 -7.427 -1.818 1.00 0.00 C ATOM 76 NH1 ARG A 7 5.168 -8.305 -2.140 1.00 0.00 N ATOM 77 NH2 ARG A 7 7.066 -7.152 -2.693 1.00 0.00 N ATOM 0 H ARG A 7 5.067 -2.121 -0.874 1.00 0.00 H new ATOM 0 HA ARG A 7 2.855 -4.036 -1.232 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.445 -4.372 -0.448 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.677 -4.112 1.106 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.128 -5.945 0.761 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.537 -6.067 -0.939 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.438 -6.667 1.373 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.598 -7.873 0.418 1.00 0.00 H new ATOM 0 HE ARG A 7 6.960 -6.323 -0.361 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.439 -8.541 -1.467 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.173 -8.743 -3.061 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.807 -6.495 -2.449 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.061 -7.597 -3.611 1.00 0.00 H new ATOM 91 N CYS A 8 2.432 -1.469 0.371 1.00 0.00 N ATOM 92 CA CYS A 8 1.464 -0.690 1.120 1.00 0.00 C ATOM 93 C CYS A 8 0.683 0.288 0.238 1.00 0.00 C ATOM 94 O CYS A 8 -0.104 1.101 0.728 1.00 0.00 O ATOM 95 CB CYS A 8 2.175 -0.030 2.303 1.00 0.00 C ATOM 96 SG CYS A 8 1.209 0.174 3.814 1.00 0.00 S ATOM 0 H CYS A 8 3.030 -0.890 -0.219 1.00 0.00 H new ATOM 0 HA CYS A 8 0.693 -1.351 1.516 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.060 -0.620 2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.523 0.953 1.986 1.00 0.00 H new ATOM 101 N ALA A 9 0.833 0.132 -1.071 1.00 0.00 N ATOM 102 CA ALA A 9 0.105 0.813 -2.131 1.00 0.00 C ATOM 103 C ALA A 9 -1.183 0.036 -2.391 1.00 0.00 C ATOM 104 O ALA A 9 -1.374 -0.580 -3.439 1.00 0.00 O ATOM 105 CB ALA A 9 0.990 0.938 -3.376 1.00 0.00 C ATOM 0 H ALA A 9 1.519 -0.523 -1.446 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.161 1.830 -1.842 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.438 1.449 -4.165 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.885 1.510 -3.130 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.278 -0.056 -3.719 1.00 0.00 H new ATOM 111 N TRP A 10 -2.048 0.045 -1.381 1.00 0.00 N ATOM 112 CA TRP A 10 -3.430 -0.361 -1.420 1.00 0.00 C ATOM 113 C TRP A 10 -4.247 0.569 -2.330 1.00 0.00 C ATOM 114 O TRP A 10 -3.712 1.239 -3.217 1.00 0.00 O ATOM 115 CB TRP A 10 -3.907 -0.340 0.038 1.00 0.00 C ATOM 116 CG TRP A 10 -4.195 0.997 0.666 1.00 0.00 C ATOM 117 CD1 TRP A 10 -3.365 2.066 0.729 1.00 0.00 C ATOM 118 CD2 TRP A 10 -5.426 1.420 1.325 1.00 0.00 C ATOM 119 NE1 TRP A 10 -3.999 3.113 1.366 1.00 0.00 N ATOM 120 CE2 TRP A 10 -5.272 2.769 1.759 1.00 0.00 C ATOM 121 CE3 TRP A 10 -6.658 0.793 1.604 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -6.288 3.458 2.434 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -7.693 1.483 2.264 1.00 0.00 C ATOM 124 CH2 TRP A 10 -7.511 2.814 2.677 1.00 0.00 C ATOM 0 H TRP A 10 -1.771 0.361 -0.451 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.559 -1.356 -1.845 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.814 -0.942 0.102 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.151 -0.838 0.644 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.358 2.094 0.339 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.577 4.028 1.526 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.810 -0.234 1.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.132 4.474 2.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.633 0.986 2.454 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -8.310 3.339 3.180 1.00 0.00 H new