USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot -46:sc= -0.141 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 -1.313 4.112 -0.205 1.00 0.00 N ATOM 19 CA CYS A 3 -1.055 3.598 1.171 1.00 0.00 C ATOM 20 C CYS A 3 -2.370 3.452 1.940 1.00 0.00 C ATOM 21 O CYS A 3 -2.390 3.018 3.075 1.00 0.00 O ATOM 22 CB CYS A 3 -0.164 4.655 1.823 1.00 0.00 C ATOM 23 SG CYS A 3 1.157 3.836 2.752 1.00 0.00 S ATOM 0 HA CYS A 3 -0.585 2.614 1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.262 5.308 1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.755 5.285 2.488 1.00 0.00 H new ATOM 28 N SER A 4 -3.469 3.811 1.336 1.00 0.00 N ATOM 29 CA SER A 4 -4.778 3.691 2.037 1.00 0.00 C ATOM 30 C SER A 4 -5.382 2.301 1.808 1.00 0.00 C ATOM 31 O SER A 4 -6.205 1.840 2.574 1.00 0.00 O ATOM 32 CB SER A 4 -5.663 4.768 1.415 1.00 0.00 C ATOM 33 OG SER A 4 -6.631 5.187 2.367 1.00 0.00 O ATOM 0 H SER A 4 -3.517 4.182 0.387 1.00 0.00 H new ATOM 0 HA SER A 4 -4.678 3.818 3.115 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.056 5.616 1.099 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.156 4.380 0.524 1.00 0.00 H new ATOM 0 HG SER A 4 -7.200 5.880 1.972 1.00 0.00 H new ATOM 39 N ASP A 5 -4.980 1.628 0.763 1.00 0.00 N ATOM 40 CA ASP A 5 -5.539 0.267 0.501 1.00 0.00 C ATOM 41 C ASP A 5 -4.440 -0.790 0.569 1.00 0.00 C ATOM 42 O ASP A 5 -3.276 -0.478 0.733 1.00 0.00 O ATOM 43 CB ASP A 5 -6.152 0.309 -0.907 1.00 0.00 C ATOM 44 CG ASP A 5 -5.411 1.320 -1.789 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.231 1.122 -2.019 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.040 2.274 -2.216 1.00 0.00 O ATOM 0 H ASP A 5 -4.294 1.957 0.083 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.286 0.003 1.250 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.103 -0.681 -1.360 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.206 0.579 -0.842 1.00 0.00 H new ATOM 51 N PRO A 6 -4.863 -2.017 0.454 1.00 0.00 N ATOM 52 CA PRO A 6 -3.939 -3.162 0.515 1.00 0.00 C ATOM 53 C PRO A 6 -3.409 -3.511 -0.880 1.00 0.00 C ATOM 54 O PRO A 6 -2.822 -4.556 -1.086 1.00 0.00 O ATOM 55 CB PRO A 6 -4.827 -4.281 1.050 1.00 0.00 C ATOM 56 CG PRO A 6 -6.235 -3.905 0.670 1.00 0.00 C ATOM 57 CD PRO A 6 -6.244 -2.452 0.261 1.00 0.00 C ATOM 0 HA PRO A 6 -3.058 -2.974 1.128 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.549 -5.242 0.617 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.726 -4.377 2.131 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.587 -4.532 -0.149 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.911 -4.067 1.510 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.558 -2.332 -0.776 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.934 -1.870 0.872 1.00 0.00 H new ATOM 65 N ARG A 7 -3.611 -2.653 -1.842 1.00 0.00 N ATOM 66 CA ARG A 7 -3.116 -2.950 -3.218 1.00 0.00 C ATOM 67 C ARG A 7 -1.965 -2.014 -3.588 1.00 0.00 C ATOM 68 O ARG A 7 -1.493 -2.011 -4.708 1.00 0.00 O ATOM 69 CB ARG A 7 -4.315 -2.702 -4.130 1.00 0.00 C ATOM 70 CG ARG A 7 -4.605 -1.203 -4.172 1.00 0.00 C ATOM 71 CD ARG A 7 -5.884 -0.938 -4.975 1.00 0.00 C ATOM 72 NE ARG A 7 -7.007 -1.278 -4.052 1.00 0.00 N ATOM 73 CZ ARG A 7 -7.532 -2.478 -4.047 1.00 0.00 C ATOM 74 NH1 ARG A 7 -7.049 -3.425 -4.807 1.00 0.00 N ATOM 75 NH2 ARG A 7 -8.541 -2.736 -3.260 1.00 0.00 N ATOM 0 H ARG A 7 -4.096 -1.762 -1.736 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.735 -3.968 -3.305 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.108 -3.074 -5.134 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.186 -3.244 -3.762 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.716 -0.817 -3.159 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.766 -0.675 -4.624 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.939 0.103 -5.295 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.917 -1.550 -5.876 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.370 -0.567 -3.417 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.252 -3.235 -5.415 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.469 -4.355 -4.792 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.915 -2.005 -2.654 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.955 -3.668 -3.251 1.00 0.00 H new ATOM 89 N CYS A 8 -1.516 -1.210 -2.664 1.00 0.00 N ATOM 90 CA CYS A 8 -0.406 -0.267 -2.980 1.00 0.00 C ATOM 91 C CYS A 8 0.387 0.086 -1.719 1.00 0.00 C ATOM 92 O CYS A 8 1.138 1.040 -1.695 1.00 0.00 O ATOM 93 CB CYS A 8 -1.114 0.964 -3.526 1.00 0.00 C ATOM 94 SG CYS A 8 0.081 2.033 -4.362 1.00 0.00 S ATOM 0 H CYS A 8 -1.868 -1.165 -1.708 1.00 0.00 H new ATOM 0 HA CYS A 8 0.312 -0.689 -3.683 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.899 0.666 -4.221 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.597 1.508 -2.714 1.00 0.00 H new ATOM 0 HG CYS A 8 1.139 2.165 -3.619 1.00 0.00 H new ATOM 99 N ARG A 9 0.225 -0.669 -0.671 1.00 0.00 N ATOM 100 CA ARG A 9 0.972 -0.365 0.586 1.00 0.00 C ATOM 101 C ARG A 9 2.325 -1.086 0.602 1.00 0.00 C ATOM 102 O ARG A 9 2.949 -1.225 1.635 1.00 0.00 O ATOM 103 CB ARG A 9 0.078 -0.874 1.719 1.00 0.00 C ATOM 104 CG ARG A 9 0.140 -2.404 1.783 1.00 0.00 C ATOM 105 CD ARG A 9 0.959 -2.844 3.003 1.00 0.00 C ATOM 106 NE ARG A 9 0.429 -2.047 4.143 1.00 0.00 N ATOM 107 CZ ARG A 9 -0.700 -2.378 4.708 1.00 0.00 C ATOM 108 NH1 ARG A 9 -1.376 -3.407 4.274 1.00 0.00 N ATOM 109 NH2 ARG A 9 -1.154 -1.677 5.710 1.00 0.00 N ATOM 0 H ARG A 9 -0.390 -1.482 -0.627 1.00 0.00 H new ATOM 0 HA ARG A 9 1.186 0.700 0.682 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.401 -0.448 2.669 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.950 -0.549 1.557 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.868 -2.815 1.843 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.590 -2.797 0.871 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.848 -3.913 3.186 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.022 -2.655 2.852 1.00 0.00 H new ATOM 0 HE ARG A 9 0.950 -1.239 4.484 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.022 -3.956 3.490 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.258 -3.662 4.719 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.627 -0.873 6.050 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.036 -1.933 6.154 1.00 0.00 H new ATOM 123 N TRP A 10 2.788 -1.545 -0.529 1.00 0.00 N ATOM 124 CA TRP A 10 4.101 -2.254 -0.557 1.00 0.00 C ATOM 125 C TRP A 10 5.248 -1.255 -0.739 1.00 0.00 C ATOM 126 O TRP A 10 6.358 -1.483 -0.299 1.00 0.00 O ATOM 127 CB TRP A 10 4.022 -3.205 -1.751 1.00 0.00 C ATOM 128 CG TRP A 10 2.719 -3.932 -1.717 1.00 0.00 C ATOM 129 CD1 TRP A 10 1.565 -3.465 -2.235 1.00 0.00 C ATOM 130 CD2 TRP A 10 2.415 -5.235 -1.140 1.00 0.00 C ATOM 131 NE1 TRP A 10 0.567 -4.397 -2.018 1.00 0.00 N ATOM 132 CE2 TRP A 10 1.042 -5.507 -1.347 1.00 0.00 C ATOM 133 CE3 TRP A 10 3.188 -6.199 -0.467 1.00 0.00 C ATOM 134 CZ2 TRP A 10 0.456 -6.692 -0.900 1.00 0.00 C ATOM 135 CZ3 TRP A 10 2.600 -7.393 -0.016 1.00 0.00 C ATOM 136 CH2 TRP A 10 1.236 -7.638 -0.233 1.00 0.00 C ATOM 0 H TRP A 10 2.318 -1.461 -1.430 1.00 0.00 H new ATOM 0 HA TRP A 10 4.294 -2.787 0.374 1.00 0.00 H new ATOM 0 HB2 TRP A 10 4.116 -2.646 -2.682 1.00 0.00 H new ATOM 0 HB3 TRP A 10 4.849 -3.915 -1.721 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.441 -2.517 -2.738 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -0.401 -4.279 -2.317 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.239 -6.020 -0.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -0.595 -6.876 -1.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.202 -8.126 0.501 1.00 0.00 H new ATOM 0 HH2 TRP A 10 0.790 -8.558 0.116 1.00 0.00 H new ATOM 147 N ARG A 11 4.991 -0.151 -1.386 1.00 0.00 N ATOM 148 CA ARG A 11 6.071 0.858 -1.595 1.00 0.00 C ATOM 149 C ARG A 11 6.093 1.864 -0.441 1.00 0.00 C ATOM 150 O ARG A 11 7.135 2.186 0.095 1.00 0.00 O ATOM 151 CB ARG A 11 5.716 1.551 -2.910 1.00 0.00 C ATOM 152 CG ARG A 11 6.088 0.635 -4.078 1.00 0.00 C ATOM 153 CD ARG A 11 4.814 0.110 -4.744 1.00 0.00 C ATOM 154 NE ARG A 11 4.890 -1.371 -4.607 1.00 0.00 N ATOM 155 CZ ARG A 11 4.147 -2.139 -5.359 1.00 0.00 C ATOM 156 NH1 ARG A 11 3.336 -1.613 -6.237 1.00 0.00 N ATOM 157 NH2 ARG A 11 4.216 -3.436 -5.235 1.00 0.00 N ATOM 0 H ARG A 11 4.083 0.097 -1.778 1.00 0.00 H new ATOM 0 HA ARG A 11 7.060 0.401 -1.630 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.651 1.781 -2.938 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.249 2.498 -2.991 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.691 1.181 -4.803 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.694 -0.198 -3.722 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.922 0.506 -4.258 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.765 0.408 -5.791 1.00 0.00 H new ATOM 0 HE ARG A 11 5.524 -1.787 -3.924 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.281 -0.599 -6.338 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.758 -2.216 -6.822 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.850 -3.850 -4.551 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.636 -4.036 -5.822 1.00 0.00 H new ATOM 171 N CYS A 12 4.952 2.363 -0.052 1.00 0.00 N ATOM 172 CA CYS A 12 4.911 3.344 1.069 1.00 0.00 C ATOM 173 C CYS A 12 5.004 2.612 2.410 1.00 0.00 C ATOM 174 O CYS A 12 4.194 2.805 3.293 1.00 0.00 O ATOM 175 CB CYS A 12 3.561 4.045 0.932 1.00 0.00 C ATOM 176 SG CYS A 12 2.236 2.881 1.337 1.00 0.00 S ATOM 0 H CYS A 12 4.046 2.134 -0.462 1.00 0.00 H new ATOM 0 HA CYS A 12 5.740 4.050 1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.518 4.908 1.596 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.434 4.418 -0.084 1.00 0.00 H new