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= -0.211 USER MOD Single : A 8 CYS SG : rot -36:sc= 0.34 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 -1.024 3.996 0.754 1.00 0.00 N ATOM 19 CA CYS A 3 -1.545 3.183 1.889 1.00 0.00 C ATOM 20 C CYS A 3 -3.076 3.147 1.853 1.00 0.00 C ATOM 21 O CYS A 3 -3.709 2.450 2.620 1.00 0.00 O ATOM 22 CB CYS A 3 -1.054 3.904 3.142 1.00 0.00 C ATOM 23 SG CYS A 3 0.570 3.253 3.604 1.00 0.00 S ATOM 0 HA CYS A 3 -1.204 2.149 1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.990 4.976 2.958 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.762 3.762 3.959 1.00 0.00 H new ATOM 28 N SER A 4 -3.673 3.896 0.965 1.00 0.00 N ATOM 29 CA SER A 4 -5.162 3.908 0.877 1.00 0.00 C ATOM 30 C SER A 4 -5.709 2.483 0.995 1.00 0.00 C ATOM 31 O SER A 4 -6.542 2.195 1.833 1.00 0.00 O ATOM 32 CB SER A 4 -5.475 4.492 -0.500 1.00 0.00 C ATOM 33 OG SER A 4 -4.872 3.684 -1.501 1.00 0.00 O ATOM 0 H SER A 4 -3.194 4.500 0.297 1.00 0.00 H new ATOM 0 HA SER A 4 -5.618 4.490 1.677 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.553 4.536 -0.653 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.102 5.514 -0.568 1.00 0.00 H new ATOM 0 HG SER A 4 -5.072 4.055 -2.386 1.00 0.00 H new ATOM 39 N ASP A 5 -5.248 1.586 0.166 1.00 0.00 N ATOM 40 CA ASP A 5 -5.747 0.181 0.240 1.00 0.00 C ATOM 41 C ASP A 5 -4.607 -0.778 0.586 1.00 0.00 C ATOM 42 O ASP A 5 -3.462 -0.382 0.685 1.00 0.00 O ATOM 43 CB ASP A 5 -6.321 -0.151 -1.144 1.00 0.00 C ATOM 44 CG ASP A 5 -5.588 0.635 -2.236 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.392 0.836 -2.093 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.234 1.021 -3.196 1.00 0.00 O ATOM 0 H ASP A 5 -4.550 1.763 -0.557 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.504 0.076 1.018 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.229 -1.220 -1.335 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.384 0.087 -1.169 1.00 0.00 H new ATOM 51 N PRO A 6 -4.978 -2.013 0.768 1.00 0.00 N ATOM 52 CA PRO A 6 -4.015 -3.071 1.122 1.00 0.00 C ATOM 53 C PRO A 6 -3.464 -3.752 -0.137 1.00 0.00 C ATOM 54 O PRO A 6 -2.812 -4.776 -0.063 1.00 0.00 O ATOM 55 CB PRO A 6 -4.871 -4.040 1.930 1.00 0.00 C ATOM 56 CG PRO A 6 -6.289 -3.818 1.469 1.00 0.00 C ATOM 57 CD PRO A 6 -6.333 -2.539 0.668 1.00 0.00 C ATOM 0 HA PRO A 6 -3.143 -2.703 1.663 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.561 -5.071 1.759 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.773 -3.850 2.999 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.627 -4.658 0.862 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.961 -3.753 2.325 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.613 -2.727 -0.369 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.064 -1.839 1.073 1.00 0.00 H new ATOM 65 N ARG A 7 -3.719 -3.199 -1.291 1.00 0.00 N ATOM 66 CA ARG A 7 -3.208 -3.825 -2.545 1.00 0.00 C ATOM 67 C ARG A 7 -2.152 -2.926 -3.196 1.00 0.00 C ATOM 68 O ARG A 7 -1.572 -3.265 -4.209 1.00 0.00 O ATOM 69 CB ARG A 7 -4.433 -3.959 -3.454 1.00 0.00 C ATOM 70 CG ARG A 7 -5.625 -4.477 -2.644 1.00 0.00 C ATOM 71 CD ARG A 7 -6.890 -4.421 -3.506 1.00 0.00 C ATOM 72 NE ARG A 7 -6.962 -5.751 -4.172 1.00 0.00 N ATOM 73 CZ ARG A 7 -8.048 -6.110 -4.804 1.00 0.00 C ATOM 74 NH1 ARG A 7 -9.081 -5.312 -4.842 1.00 0.00 N ATOM 75 NH2 ARG A 7 -8.103 -7.270 -5.399 1.00 0.00 N ATOM 0 H ARG A 7 -4.258 -2.343 -1.421 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.733 -4.788 -2.358 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.675 -2.993 -3.898 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.215 -4.642 -4.275 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.439 -5.500 -2.317 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.757 -3.875 -1.745 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.775 -4.236 -2.897 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.833 -3.616 -4.238 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.162 -6.383 -4.135 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.042 -4.405 -4.377 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.927 -5.596 -5.336 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.298 -7.896 -5.371 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.951 -7.550 -5.892 1.00 0.00 H new ATOM 89 N CYS A 8 -1.901 -1.780 -2.624 1.00 0.00 N ATOM 90 CA CYS A 8 -0.885 -0.857 -3.210 1.00 0.00 C ATOM 91 C CYS A 8 0.041 -0.331 -2.115 1.00 0.00 C ATOM 92 O CYS A 8 0.776 0.616 -2.308 1.00 0.00 O ATOM 93 CB CYS A 8 -1.700 0.285 -3.807 1.00 0.00 C ATOM 94 SG CYS A 8 -0.598 1.425 -4.680 1.00 0.00 S ATOM 0 H CYS A 8 -2.355 -1.442 -1.776 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.255 -1.348 -3.952 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.449 -0.109 -4.493 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.236 0.813 -3.019 1.00 0.00 H new ATOM 0 HG CYS A 8 0.528 1.519 -4.036 1.00 0.00 H new ATOM 99 N ARG A 9 -0.001 -0.936 -0.965 1.00 0.00 N ATOM 100 CA ARG A 9 0.864 -0.470 0.160 1.00 0.00 C ATOM 101 C ARG A 9 2.339 -0.802 -0.092 1.00 0.00 C ATOM 102 O ARG A 9 3.186 -0.539 0.739 1.00 0.00 O ATOM 103 CB ARG A 9 0.349 -1.219 1.390 1.00 0.00 C ATOM 104 CG ARG A 9 0.605 -2.718 1.229 1.00 0.00 C ATOM 105 CD ARG A 9 -0.451 -3.498 2.015 1.00 0.00 C ATOM 106 NE ARG A 9 -0.291 -3.045 3.425 1.00 0.00 N ATOM 107 CZ ARG A 9 0.676 -3.523 4.163 1.00 0.00 C ATOM 108 NH1 ARG A 9 1.510 -4.398 3.671 1.00 0.00 N ATOM 109 NH2 ARG A 9 0.809 -3.121 5.397 1.00 0.00 N ATOM 0 H ARG A 9 -0.597 -1.735 -0.751 1.00 0.00 H new ATOM 0 HA ARG A 9 0.815 0.612 0.280 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.847 -0.850 2.287 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.718 -1.035 1.519 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.568 -2.994 0.175 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.603 -2.969 1.589 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.454 -3.289 1.644 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.296 -4.573 1.925 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.938 -2.360 3.816 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.409 -4.712 2.706 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.263 -4.768 4.252 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.159 -2.436 5.783 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.563 -3.492 5.976 1.00 0.00 H new ATOM 123 N TRP A 10 2.662 -1.370 -1.225 1.00 0.00 N ATOM 124 CA TRP A 10 4.090 -1.701 -1.510 1.00 0.00 C ATOM 125 C TRP A 10 4.996 -0.553 -1.056 1.00 0.00 C ATOM 126 O TRP A 10 5.550 -0.578 0.025 1.00 0.00 O ATOM 127 CB TRP A 10 4.160 -1.876 -3.028 1.00 0.00 C ATOM 128 CG TRP A 10 3.519 -3.171 -3.409 1.00 0.00 C ATOM 129 CD1 TRP A 10 2.231 -3.317 -3.800 1.00 0.00 C ATOM 130 CD2 TRP A 10 4.108 -4.504 -3.444 1.00 0.00 C ATOM 131 NE1 TRP A 10 1.994 -4.651 -4.073 1.00 0.00 N ATOM 132 CE2 TRP A 10 3.121 -5.422 -3.869 1.00 0.00 C ATOM 133 CE3 TRP A 10 5.392 -4.997 -3.152 1.00 0.00 C ATOM 134 CZ2 TRP A 10 3.397 -6.784 -3.999 1.00 0.00 C ATOM 135 CZ3 TRP A 10 5.674 -6.367 -3.281 1.00 0.00 C ATOM 136 CH2 TRP A 10 4.678 -7.258 -3.704 1.00 0.00 C ATOM 0 H TRP A 10 2.002 -1.618 -1.962 1.00 0.00 H new ATOM 0 HA TRP A 10 4.423 -2.595 -0.983 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.654 -1.048 -3.524 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.198 -1.860 -3.359 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.507 -2.521 -3.885 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.097 -5.021 -4.387 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.166 -4.318 -2.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.626 -7.467 -4.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.663 -6.736 -3.053 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.901 -8.310 -3.802 1.00 0.00 H new ATOM 147 N ARG A 11 5.144 0.461 -1.866 1.00 0.00 N ATOM 148 CA ARG A 11 6.006 1.613 -1.467 1.00 0.00 C ATOM 149 C ARG A 11 5.172 2.641 -0.700 1.00 0.00 C ATOM 150 O ARG A 11 4.918 3.730 -1.175 1.00 0.00 O ATOM 151 CB ARG A 11 6.518 2.210 -2.779 1.00 0.00 C ATOM 152 CG ARG A 11 5.335 2.734 -3.597 1.00 0.00 C ATOM 153 CD ARG A 11 5.528 2.369 -5.070 1.00 0.00 C ATOM 154 NE ARG A 11 5.793 0.904 -5.073 1.00 0.00 N ATOM 155 CZ ARG A 11 6.048 0.282 -6.192 1.00 0.00 C ATOM 156 NH1 ARG A 11 6.073 0.942 -7.318 1.00 0.00 N ATOM 157 NH2 ARG A 11 6.276 -1.002 -6.185 1.00 0.00 N ATOM 0 H ARG A 11 4.707 0.542 -2.784 1.00 0.00 H new ATOM 0 HA ARG A 11 6.827 1.310 -0.817 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.219 3.019 -2.574 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.061 1.455 -3.347 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.404 2.306 -3.225 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.255 3.815 -3.487 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.641 2.611 -5.656 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.360 2.921 -5.508 1.00 0.00 H new ATOM 0 HE ARG A 11 5.775 0.383 -4.196 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.893 1.946 -7.325 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.273 0.454 -8.191 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.255 -1.519 -5.306 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.475 -1.489 -7.059 1.00 0.00 H new ATOM 171 N CYS A 12 4.741 2.300 0.484 1.00 0.00 N ATOM 172 CA CYS A 12 3.918 3.250 1.282 1.00 0.00 C ATOM 173 C CYS A 12 4.823 4.198 2.070 1.00 0.00 C ATOM 174 O CYS A 12 5.039 4.027 3.254 1.00 0.00 O ATOM 175 CB CYS A 12 3.103 2.367 2.228 1.00 0.00 C ATOM 176 SG CYS A 12 1.345 2.564 1.869 1.00 0.00 S ATOM 0 H CYS A 12 4.924 1.403 0.933 1.00 0.00 H new ATOM 0 HA CYS A 12 3.278 3.873 0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.395 1.323 2.110 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.307 2.640 3.263 1.00 0.00 H new