USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 117 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 16 SER OG : rot 130:sc= -2.15 USER MOD ----------------------------------------------------------------- ATOM 7 N GLY A 2 -4.629 8.026 -4.700 1.00 0.00 N ATOM 8 CA GLY A 2 -3.348 7.388 -4.423 1.00 0.00 C ATOM 9 C GLY A 2 -3.526 6.164 -3.531 1.00 0.00 C ATOM 10 O GLY A 2 -4.639 5.843 -3.118 1.00 0.00 O ATOM 0 HA2 GLY A 2 -2.875 7.093 -5.360 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.680 8.101 -3.939 1.00 0.00 H new ATOM 14 N CYS A 3 -2.424 5.483 -3.236 1.00 0.00 N ATOM 15 CA CYS A 3 -2.486 4.295 -2.396 1.00 0.00 C ATOM 16 C CYS A 3 -3.016 4.646 -0.996 1.00 0.00 C ATOM 17 O CYS A 3 -2.522 5.586 -0.371 1.00 0.00 O ATOM 18 CB CYS A 3 -1.100 3.667 -2.270 1.00 0.00 C ATOM 19 SG CYS A 3 -1.257 2.106 -1.381 1.00 0.00 S ATOM 0 H CYS A 3 -1.489 5.730 -3.561 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.167 3.584 -2.864 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.669 3.499 -3.257 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.426 4.339 -1.739 1.00 0.00 H new ATOM 24 N PRO A 4 -4.008 3.932 -0.488 1.00 0.00 N ATOM 25 CA PRO A 4 -4.581 4.219 0.867 1.00 0.00 C ATOM 26 C PRO A 4 -3.615 3.870 1.997 1.00 0.00 C ATOM 27 O PRO A 4 -3.738 4.379 3.112 1.00 0.00 O ATOM 28 CB PRO A 4 -5.838 3.347 0.925 1.00 0.00 C ATOM 29 CG PRO A 4 -5.578 2.219 -0.016 1.00 0.00 C ATOM 30 CD PRO A 4 -4.686 2.780 -1.123 1.00 0.00 C ATOM 0 HA PRO A 4 -4.789 5.280 1.002 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.017 2.982 1.936 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.722 3.911 0.628 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.088 1.391 0.496 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.511 1.833 -0.427 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.968 2.037 -1.472 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.271 3.089 -1.989 1.00 0.00 H new ATOM 38 N CYS A 5 -2.656 2.997 1.701 1.00 0.00 N ATOM 39 CA CYS A 5 -1.672 2.583 2.695 1.00 0.00 C ATOM 40 C CYS A 5 -0.534 3.588 2.798 1.00 0.00 C ATOM 41 O CYS A 5 0.070 3.963 1.794 1.00 0.00 O ATOM 42 CB CYS A 5 -1.098 1.219 2.323 1.00 0.00 C ATOM 43 SG CYS A 5 -2.104 -0.092 3.056 1.00 0.00 S ATOM 0 H CYS A 5 -2.540 2.564 0.785 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.177 2.526 3.659 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.074 1.108 1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.069 1.140 2.674 1.00 0.00 H new ATOM 48 N ILE A 6 -0.232 4.008 4.024 1.00 0.00 N ATOM 49 CA ILE A 6 0.849 4.955 4.249 1.00 0.00 C ATOM 50 C ILE A 6 2.179 4.348 3.811 1.00 0.00 C ATOM 51 O ILE A 6 2.976 4.995 3.133 1.00 0.00 O ATOM 52 CB ILE A 6 0.922 5.327 5.727 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.328 6.119 6.103 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.163 6.188 5.971 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.393 6.277 7.622 1.00 0.00 C ATOM 0 H ILE A 6 -0.718 3.708 4.869 1.00 0.00 H new ATOM 0 HA ILE A 6 0.653 5.852 3.662 1.00 0.00 H new ATOM 0 HB ILE A 6 0.982 4.424 6.334 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.308 7.099 5.625 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.219 5.606 5.742 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.218 6.456 7.026 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.055 5.628 5.691 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.101 7.095 5.369 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.285 6.842 7.891 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.433 5.293 8.089 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.492 6.809 7.971 1.00 0.00 H new ATOM 67 N TRP A 7 2.407 3.096 4.194 1.00 0.00 N ATOM 68 CA TRP A 7 3.640 2.411 3.825 1.00 0.00 C ATOM 69 C TRP A 7 3.358 1.345 2.760 1.00 0.00 C ATOM 70 O TRP A 7 2.719 0.333 3.053 1.00 0.00 O ATOM 71 CB TRP A 7 4.259 1.759 5.061 1.00 0.00 C ATOM 72 CG TRP A 7 4.578 2.827 6.055 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.718 3.301 6.985 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.822 3.566 6.231 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.353 4.286 7.718 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.652 4.484 7.292 1.00 0.00 C ATOM 77 CE3 TRP A 7 7.070 3.528 5.579 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.679 5.338 7.693 1.00 0.00 C ATOM 79 CZ3 TRP A 7 8.107 4.386 5.982 1.00 0.00 C ATOM 80 CH2 TRP A 7 7.911 5.289 7.038 1.00 0.00 C ATOM 0 H TRP A 7 1.761 2.540 4.754 1.00 0.00 H new ATOM 0 HA TRP A 7 4.338 3.140 3.415 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.568 1.035 5.493 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.163 1.214 4.788 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.702 2.965 7.131 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.916 4.804 8.480 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.231 2.836 4.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.522 6.033 8.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.061 4.350 5.476 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.712 5.945 7.344 1.00 0.00 H new ATOM 91 N PRO A 8 3.804 1.543 1.536 1.00 0.00 N ATOM 92 CA PRO A 8 3.561 0.561 0.440 1.00 0.00 C ATOM 93 C PRO A 8 4.299 -0.756 0.661 1.00 0.00 C ATOM 94 O PRO A 8 3.917 -1.793 0.117 1.00 0.00 O ATOM 95 CB PRO A 8 4.048 1.293 -0.819 1.00 0.00 C ATOM 96 CG PRO A 8 5.043 2.289 -0.338 1.00 0.00 C ATOM 97 CD PRO A 8 4.583 2.706 1.055 1.00 0.00 C ATOM 0 HA PRO A 8 2.514 0.266 0.375 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.499 0.598 -1.528 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.221 1.781 -1.334 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.043 1.857 -0.305 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.089 3.148 -1.007 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.429 2.918 1.708 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.973 3.609 1.021 1.00 0.00 H new ATOM 105 N GLU A 9 5.348 -0.719 1.469 1.00 0.00 N ATOM 106 CA GLU A 9 6.109 -1.922 1.762 1.00 0.00 C ATOM 107 C GLU A 9 5.315 -2.856 2.682 1.00 0.00 C ATOM 108 O GLU A 9 5.589 -4.053 2.753 1.00 0.00 O ATOM 109 CB GLU A 9 7.433 -1.537 2.418 1.00 0.00 C ATOM 110 CG GLU A 9 7.173 -1.031 3.835 1.00 0.00 C ATOM 111 CD GLU A 9 8.425 -0.351 4.378 1.00 0.00 C ATOM 112 OE1 GLU A 9 8.742 0.728 3.903 1.00 0.00 O ATOM 113 OE2 GLU A 9 9.048 -0.918 5.261 1.00 0.00 O ATOM 0 H GLU A 9 5.689 0.125 1.930 1.00 0.00 H new ATOM 0 HA GLU A 9 6.305 -2.452 0.830 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.101 -2.398 2.445 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.931 -0.765 1.831 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.339 -0.330 3.833 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.890 -1.862 4.481 1.00 0.00 H new ATOM 120 N LEU A 10 4.329 -2.297 3.389 1.00 0.00 N ATOM 121 CA LEU A 10 3.505 -3.092 4.298 1.00 0.00 C ATOM 122 C LEU A 10 2.164 -3.457 3.654 1.00 0.00 C ATOM 123 O LEU A 10 1.365 -4.190 4.240 1.00 0.00 O ATOM 124 CB LEU A 10 3.258 -2.304 5.589 1.00 0.00 C ATOM 125 CG LEU A 10 4.598 -1.934 6.233 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.350 -1.087 7.482 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.354 -3.208 6.625 1.00 0.00 C ATOM 0 H LEU A 10 4.085 -1.307 3.349 1.00 0.00 H new ATOM 0 HA LEU A 10 4.038 -4.016 4.523 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.687 -1.402 5.372 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.663 -2.899 6.281 1.00 0.00 H new ATOM 0 HG LEU A 10 5.193 -1.365 5.519 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.304 -0.825 7.939 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.818 -0.177 7.205 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.751 -1.655 8.194 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.306 -2.940 7.083 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.758 -3.780 7.336 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.536 -3.811 5.736 1.00 0.00 H new ATOM 139 N CYS A 11 1.924 -2.951 2.446 1.00 0.00 N ATOM 140 CA CYS A 11 0.684 -3.233 1.734 1.00 0.00 C ATOM 141 C CYS A 11 0.979 -3.709 0.313 1.00 0.00 C ATOM 142 O CYS A 11 0.669 -3.029 -0.665 1.00 0.00 O ATOM 143 CB CYS A 11 -0.187 -1.978 1.690 1.00 0.00 C ATOM 144 SG CYS A 11 -0.774 -1.581 3.357 1.00 0.00 S ATOM 0 H CYS A 11 2.572 -2.345 1.942 1.00 0.00 H new ATOM 0 HA CYS A 11 0.151 -4.023 2.263 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.384 -1.142 1.287 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.035 -2.136 1.024 1.00 0.00 H new ATOM 149 N PRO A 12 1.564 -4.868 0.196 1.00 0.00 N ATOM 150 CA PRO A 12 1.918 -5.479 -1.120 1.00 0.00 C ATOM 151 C PRO A 12 0.675 -5.912 -1.896 1.00 0.00 C ATOM 152 O PRO A 12 0.716 -6.070 -3.117 1.00 0.00 O ATOM 153 CB PRO A 12 2.783 -6.684 -0.737 1.00 0.00 C ATOM 154 CG PRO A 12 2.359 -7.041 0.648 1.00 0.00 C ATOM 155 CD PRO A 12 1.950 -5.731 1.318 1.00 0.00 C ATOM 0 HA PRO A 12 2.432 -4.780 -1.779 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.627 -7.516 -1.424 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.844 -6.435 -0.773 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.528 -7.746 0.631 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.172 -7.520 1.193 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.123 -5.878 2.012 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.772 -5.300 1.889 1.00 0.00 H new ATOM 163 N TRP A 13 -0.423 -6.096 -1.174 1.00 0.00 N ATOM 164 CA TRP A 13 -1.683 -6.504 -1.790 1.00 0.00 C ATOM 165 C TRP A 13 -2.383 -5.317 -2.457 1.00 0.00 C ATOM 166 O TRP A 13 -3.474 -5.465 -3.006 1.00 0.00 O ATOM 167 CB TRP A 13 -2.615 -7.143 -0.750 1.00 0.00 C ATOM 168 CG TRP A 13 -2.631 -6.319 0.498 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.375 -5.209 0.687 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.892 -6.533 1.736 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.117 -4.708 1.951 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.215 -5.494 2.639 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.976 -7.515 2.154 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.649 -5.429 3.910 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.406 -7.455 3.437 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.742 -6.413 4.312 1.00 0.00 C ATOM 0 H TRP A 13 -0.469 -5.970 -0.163 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.450 -7.243 -2.557 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.624 -7.224 -1.155 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.280 -8.155 -0.523 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.060 -4.782 -0.031 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.542 -3.861 2.328 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.709 -8.320 1.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.909 -4.623 4.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.294 -8.215 3.750 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.300 -6.371 5.297 1.00 0.00 H new ATOM 187 N ILE A 14 -1.754 -4.141 -2.414 1.00 0.00 N ATOM 188 CA ILE A 14 -2.338 -2.954 -3.030 1.00 0.00 C ATOM 189 C ILE A 14 -1.568 -2.597 -4.299 1.00 0.00 C ATOM 190 O ILE A 14 -0.362 -2.354 -4.261 1.00 0.00 O ATOM 191 CB ILE A 14 -2.272 -1.778 -2.056 1.00 0.00 C ATOM 192 CG1 ILE A 14 -2.927 -2.155 -0.723 1.00 0.00 C ATOM 193 CG2 ILE A 14 -2.980 -0.559 -2.653 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.419 -2.465 -0.912 1.00 0.00 C ATOM 0 H ILE A 14 -0.851 -3.988 -1.964 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.378 -3.162 -3.280 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.225 -1.532 -1.879 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.422 -3.023 -0.298 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.809 -1.338 -0.012 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.927 0.273 -1.951 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.494 -0.277 -3.587 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.024 -0.804 -2.847 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.860 -2.730 0.049 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.925 -1.587 -1.314 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.532 -3.298 -1.605 1.00 0.00 H new ATOM 206 N ARG A 15 -2.272 -2.575 -5.421 1.00 0.00 N ATOM 207 CA ARG A 15 -1.645 -2.256 -6.696 1.00 0.00 C ATOM 208 C ARG A 15 -1.131 -0.820 -6.696 1.00 0.00 C ATOM 209 O ARG A 15 -0.123 -0.511 -7.329 1.00 0.00 O ATOM 210 CB ARG A 15 -2.667 -2.446 -7.820 1.00 0.00 C ATOM 211 CG ARG A 15 -3.774 -1.397 -7.693 1.00 0.00 C ATOM 212 CD ARG A 15 -4.825 -1.625 -8.780 1.00 0.00 C ATOM 213 NE ARG A 15 -4.237 -1.419 -10.097 1.00 0.00 N ATOM 214 CZ ARG A 15 -4.910 -1.687 -11.216 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.133 -2.151 -11.167 1.00 0.00 N ATOM 216 NH2 ARG A 15 -4.344 -1.485 -12.374 1.00 0.00 N ATOM 0 H ARG A 15 -3.271 -2.773 -5.475 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.797 -2.923 -6.854 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.177 -2.356 -8.789 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.094 -3.448 -7.771 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.236 -1.459 -6.708 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.352 -0.396 -7.785 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.223 -2.637 -8.705 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.662 -0.942 -8.636 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.285 -1.060 -10.165 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.582 -2.311 -10.265 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.637 -2.352 -12.031 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.391 -1.124 -12.420 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.854 -1.688 -13.233 1.00 0.00 H new ATOM 230 N SER A 16 -1.835 0.051 -5.981 1.00 0.00 N ATOM 231 CA SER A 16 -1.447 1.452 -5.906 1.00 0.00 C ATOM 232 C SER A 16 -0.090 1.611 -5.226 1.00 0.00 C ATOM 233 O SER A 16 0.756 2.385 -5.675 1.00 0.00 O ATOM 234 CB SER A 16 -2.504 2.244 -5.140 1.00 0.00 C ATOM 235 OG SER A 16 -2.115 3.608 -5.095 1.00 0.00 O ATOM 0 H SER A 16 -2.672 -0.188 -5.449 1.00 0.00 H new ATOM 0 HA SER A 16 -1.368 1.837 -6.923 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.475 2.145 -5.626 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.612 1.849 -4.130 1.00 0.00 H new ATOM 0 HG SER A 16 -2.864 4.171 -5.382 1.00 0.00 H new ATOM 241 N CYS A 17 0.103 0.877 -4.136 1.00 0.00 N ATOM 242 CA CYS A 17 1.352 0.933 -3.384 1.00 0.00 C ATOM 243 C CYS A 17 2.440 0.135 -4.096 1.00 0.00 C ATOM 244 O CYS A 17 3.626 0.442 -3.973 1.00 0.00 O ATOM 245 CB CYS A 17 1.125 0.360 -1.984 1.00 0.00 C ATOM 246 SG CYS A 17 0.634 1.681 -0.849 1.00 0.00 S ATOM 0 H CYS A 17 -0.591 0.235 -3.752 1.00 0.00 H new ATOM 0 HA CYS A 17 1.675 1.971 -3.310 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.353 -0.408 -2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.036 -0.119 -1.626 1.00 0.00 H new