USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 106 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 : B 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N PRO B 9 3.948 4.102 -0.324 1.00 0.00 N ATOM 37 CA PRO B 9 3.622 2.943 0.531 1.00 0.00 C ATOM 38 C PRO B 9 4.330 1.659 0.146 1.00 0.00 C ATOM 39 O PRO B 9 4.950 1.526 -0.909 1.00 0.00 O ATOM 40 CB PRO B 9 2.101 2.766 0.482 1.00 0.00 C ATOM 41 CG PRO B 9 1.641 3.562 -0.728 1.00 0.00 C ATOM 42 CD PRO B 9 2.727 4.604 -0.938 1.00 0.00 C ATOM 0 HA PRO B 9 3.978 3.150 1.540 1.00 0.00 H new ATOM 0 HB2 PRO B 9 1.831 1.714 0.386 1.00 0.00 H new ATOM 0 HB3 PRO B 9 1.633 3.134 1.395 1.00 0.00 H new ATOM 0 HG2 PRO B 9 1.530 2.923 -1.604 1.00 0.00 H new ATOM 0 HG3 PRO B 9 0.672 4.029 -0.550 1.00 0.00 H new ATOM 0 HD2 PRO B 9 2.881 4.787 -2.001 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.437 5.554 -0.490 1.00 0.00 H new ATOM 50 N SER B 10 4.195 0.715 1.078 1.00 0.00 N ATOM 51 CA SER B 10 4.711 -0.627 1.005 1.00 0.00 C ATOM 52 C SER B 10 3.516 -1.560 1.143 1.00 0.00 C ATOM 53 O SER B 10 3.246 -1.970 2.265 1.00 0.00 O ATOM 54 CB SER B 10 5.772 -0.835 2.086 1.00 0.00 C ATOM 55 OG SER B 10 7.005 -0.294 1.649 1.00 0.00 O ATOM 0 H SER B 10 3.692 0.890 1.948 1.00 0.00 H new ATOM 0 HA SER B 10 5.212 -0.831 0.059 1.00 0.00 H new ATOM 0 HB2 SER B 10 5.460 -0.354 3.013 1.00 0.00 H new ATOM 0 HB3 SER B 10 5.885 -1.898 2.300 1.00 0.00 H new ATOM 0 HG SER B 10 7.684 -0.426 2.343 1.00 0.00 H new ATOM 61 N GLY B 11 2.868 -1.841 -0.008 1.00 0.00 N ATOM 62 CA GLY B 11 1.720 -2.678 -0.426 1.00 0.00 C ATOM 63 C GLY B 11 0.932 -3.446 0.636 1.00 0.00 C ATOM 64 O GLY B 11 -0.287 -3.572 0.518 1.00 0.00 O ATOM 0 H GLY B 11 3.223 -1.380 -0.846 1.00 0.00 H new ATOM 0 HA2 GLY B 11 1.018 -2.032 -0.953 1.00 0.00 H new ATOM 0 HA3 GLY B 11 2.090 -3.404 -1.150 1.00 0.00 H new ATOM 68 N ALA B 12 1.616 -3.950 1.662 1.00 0.00 N ATOM 69 CA ALA B 12 1.077 -4.416 2.919 1.00 0.00 C ATOM 70 C ALA B 12 0.213 -3.289 3.519 1.00 0.00 C ATOM 71 O ALA B 12 -0.771 -3.590 4.189 1.00 0.00 O ATOM 72 CB ALA B 12 2.262 -4.785 3.823 1.00 0.00 C ATOM 0 H ALA B 12 2.631 -4.046 1.625 1.00 0.00 H new ATOM 0 HA ALA B 12 0.445 -5.296 2.802 1.00 0.00 H new ATOM 0 HB1 ALA B 12 1.890 -5.142 4.783 1.00 0.00 H new ATOM 0 HB2 ALA B 12 2.851 -5.569 3.348 1.00 0.00 H new ATOM 0 HB3 ALA B 12 2.887 -3.906 3.980 1.00 0.00 H new ATOM 78 N GLU B 13 0.560 -1.999 3.293 1.00 0.00 N ATOM 79 CA GLU B 13 -0.214 -0.855 3.700 1.00 0.00 C ATOM 80 C GLU B 13 -1.585 -0.841 3.023 1.00 0.00 C ATOM 81 O GLU B 13 -2.583 -0.609 3.704 1.00 0.00 O ATOM 82 CB GLU B 13 0.578 0.413 3.353 1.00 0.00 C ATOM 83 CG GLU B 13 -0.086 1.678 3.901 1.00 0.00 C ATOM 84 CD GLU B 13 -0.049 1.788 5.425 1.00 0.00 C ATOM 85 OE1 GLU B 13 1.019 2.192 5.935 1.00 0.00 O ATOM 86 OE2 GLU B 13 -1.083 1.469 6.051 1.00 0.00 O ATOM 0 H GLU B 13 1.418 -1.743 2.805 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.391 -0.901 4.775 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.587 0.331 3.757 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.673 0.495 2.270 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.407 2.550 3.472 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.124 1.704 3.570 1.00 0.00 H new ATOM 93 N ARG B 14 -1.642 -1.083 1.700 1.00 0.00 N ATOM 94 CA ARG B 14 -2.899 -1.050 0.970 1.00 0.00 C ATOM 95 C ARG B 14 -3.863 -2.139 1.462 1.00 0.00 C ATOM 96 O ARG B 14 -5.069 -1.918 1.552 1.00 0.00 O ATOM 97 CB ARG B 14 -2.689 -1.220 -0.535 1.00 0.00 C ATOM 98 CG ARG B 14 -1.680 -0.270 -1.211 1.00 0.00 C ATOM 99 CD ARG B 14 -1.382 -0.745 -2.629 1.00 0.00 C ATOM 100 NE ARG B 14 -2.607 -1.111 -3.361 1.00 0.00 N ATOM 101 CZ ARG B 14 -3.081 -0.619 -4.514 1.00 0.00 C ATOM 102 NH1 ARG B 14 -2.623 0.512 -5.049 1.00 0.00 N ATOM 103 NH2 ARG B 14 -4.045 -1.286 -5.152 1.00 0.00 N ATOM 0 H ARG B 14 -0.828 -1.302 1.126 1.00 0.00 H new ATOM 0 HA ARG B 14 -3.334 -0.069 1.158 1.00 0.00 H new ATOM 0 HB2 ARG B 14 -2.366 -2.245 -0.719 1.00 0.00 H new ATOM 0 HB3 ARG B 14 -3.653 -1.097 -1.028 1.00 0.00 H new ATOM 0 HG2 ARG B 14 -2.082 0.743 -1.235 1.00 0.00 H new ATOM 0 HG3 ARG B 14 -0.758 -0.233 -0.630 1.00 0.00 H new ATOM 0 HD2 ARG B 14 -0.858 0.042 -3.171 1.00 0.00 H new ATOM 0 HD3 ARG B 14 -0.713 -1.605 -2.590 1.00 0.00 H new ATOM 0 HE ARG B 14 -3.174 -1.841 -2.930 1.00 0.00 H new ATOM 0 HH11 ARG B 14 -1.885 1.036 -4.579 1.00 0.00 H new ATOM 0 HH12 ARG B 14 -3.010 0.853 -5.929 1.00 0.00 H new ATOM 0 HH21 ARG B 14 -4.409 -2.155 -4.761 1.00 0.00 H new ATOM 0 HH22 ARG B 14 -4.418 -0.927 -6.031 1.00 0.00 H new ATOM 117 N ARG B 15 -3.321 -3.318 1.781 1.00 0.00 N ATOM 118 CA ARG B 15 -4.038 -4.405 2.421 1.00 0.00 C ATOM 119 C ARG B 15 -4.481 -4.080 3.847 1.00 0.00 C ATOM 120 O ARG B 15 -5.551 -4.553 4.233 1.00 0.00 O ATOM 121 CB ARG B 15 -3.173 -5.671 2.357 1.00 0.00 C ATOM 122 CG ARG B 15 -3.693 -6.625 1.277 1.00 0.00 C ATOM 123 CD ARG B 15 -3.841 -6.018 -0.123 1.00 0.00 C ATOM 124 NE ARG B 15 -2.596 -5.464 -0.653 1.00 0.00 N ATOM 125 CZ ARG B 15 -2.406 -5.105 -1.928 1.00 0.00 C ATOM 126 NH1 ARG B 15 -3.289 -5.416 -2.888 1.00 0.00 N ATOM 127 NH2 ARG B 15 -1.303 -4.421 -2.218 1.00 0.00 N ATOM 0 H ARG B 15 -2.344 -3.541 1.592 1.00 0.00 H new ATOM 0 HA ARG B 15 -4.967 -4.571 1.876 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -2.139 -5.401 2.144 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -3.179 -6.171 3.325 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -3.018 -7.478 1.215 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -4.663 -7.009 1.592 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -4.208 -6.784 -0.806 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -4.595 -5.232 -0.092 1.00 0.00 H new ATOM 0 HE ARG B 15 -1.817 -5.343 -0.005 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -4.133 -5.940 -2.655 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -3.117 -5.129 -3.851 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -0.638 -4.188 -1.480 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -1.122 -4.129 -3.178 1.00 0.00 H new ATOM 141 N ARG B 16 -3.707 -3.303 4.628 1.00 0.00 N ATOM 142 CA ARG B 16 -4.208 -2.910 5.950 1.00 0.00 C ATOM 143 C ARG B 16 -5.277 -1.794 5.886 1.00 0.00 C ATOM 144 O ARG B 16 -6.025 -1.675 6.846 1.00 0.00 O ATOM 145 CB ARG B 16 -3.067 -2.549 6.913 1.00 0.00 C ATOM 146 CG ARG B 16 -2.154 -3.744 7.252 1.00 0.00 C ATOM 147 CD ARG B 16 -0.868 -3.260 7.933 1.00 0.00 C ATOM 148 NE ARG B 16 0.055 -2.659 6.952 1.00 0.00 N ATOM 149 CZ ARG B 16 1.345 -2.335 7.136 1.00 0.00 C ATOM 150 NH1 ARG B 16 1.991 -2.619 8.268 1.00 0.00 N ATOM 151 NH2 ARG B 16 2.008 -1.709 6.161 1.00 0.00 N ATOM 0 H ARG B 16 -2.781 -2.952 4.382 1.00 0.00 H new ATOM 0 HA ARG B 16 -4.710 -3.790 6.353 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.465 -1.755 6.471 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -3.491 -2.152 7.835 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.681 -4.438 7.907 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -1.907 -4.291 6.342 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -1.113 -2.528 8.703 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -0.379 -4.097 8.432 1.00 0.00 H new ATOM 0 HE ARG B 16 -0.331 -2.467 6.028 1.00 0.00 H new ATOM 0 HH11 ARG B 16 1.505 -3.097 9.027 1.00 0.00 H new ATOM 0 HH12 ARG B 16 2.971 -2.359 8.375 1.00 0.00 H new ATOM 0 HH21 ARG B 16 1.534 -1.481 5.287 1.00 0.00 H new ATOM 0 HH22 ARG B 16 2.988 -1.458 6.290 1.00 0.00 H new ATOM 165 N ARG B 17 -5.374 -0.992 4.808 1.00 0.00 N ATOM 166 CA ARG B 17 -6.356 0.103 4.618 1.00 0.00 C ATOM 167 C ARG B 17 -7.797 -0.402 4.571 1.00 0.00 C ATOM 168 O ARG B 17 -8.637 0.030 5.346 1.00 0.00 O ATOM 169 CB ARG B 17 -6.169 0.828 3.278 1.00 0.00 C ATOM 170 CG ARG B 17 -5.093 1.906 3.217 1.00 0.00 C ATOM 171 CD ARG B 17 -4.896 2.210 1.730 1.00 0.00 C ATOM 172 NE ARG B 17 -3.699 3.020 1.493 1.00 0.00 N ATOM 173 CZ ARG B 17 -3.419 3.631 0.333 1.00 0.00 C ATOM 174 NH1 ARG B 17 -4.222 3.495 -0.724 1.00 0.00 N ATOM 175 NH2 ARG B 17 -2.326 4.385 0.226 1.00 0.00 N ATOM 0 H ARG B 17 -4.746 -1.090 4.010 1.00 0.00 H new ATOM 0 HA ARG B 17 -6.181 0.759 5.471 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.943 0.081 2.518 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -7.121 1.284 3.004 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -5.401 2.798 3.762 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -4.165 1.559 3.672 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -4.817 1.275 1.175 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -5.771 2.735 1.347 1.00 0.00 H new ATOM 0 HE ARG B 17 -3.035 3.126 2.260 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -5.062 2.920 -0.656 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -3.996 3.966 -1.600 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -1.703 4.497 1.026 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -2.112 4.850 -0.656 1.00 0.00 H new ATOM 189 N ARG B 18 -8.081 -1.323 3.650 1.00 0.00 N ATOM 190 CA ARG B 18 -9.394 -1.919 3.453 1.00 0.00 C ATOM 191 C ARG B 18 -9.856 -2.713 4.686 1.00 0.00 C ATOM 192 O ARG B 18 -11.051 -2.878 4.915 1.00 0.00 O ATOM 193 CB ARG B 18 -9.309 -2.706 2.138 1.00 0.00 C ATOM 194 CG ARG B 18 -8.906 -4.169 2.252 1.00 0.00 C ATOM 195 CD ARG B 18 -8.083 -4.653 1.051 1.00 0.00 C ATOM 196 NE ARG B 18 -8.698 -4.306 -0.240 1.00 0.00 N ATOM 197 CZ ARG B 18 -8.206 -4.661 -1.439 1.00 0.00 C ATOM 198 NH1 ARG B 18 -7.028 -5.285 -1.535 1.00 0.00 N ATOM 199 NH2 ARG B 18 -8.891 -4.395 -2.554 1.00 0.00 N ATOM 0 H ARG B 18 -7.379 -1.683 3.003 1.00 0.00 H new ATOM 0 HA ARG B 18 -10.184 -1.174 3.356 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -10.280 -2.656 1.646 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.595 -2.204 1.485 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -8.327 -4.312 3.165 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -9.802 -4.782 2.343 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -7.085 -4.218 1.101 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -7.962 -5.735 1.112 1.00 0.00 H new ATOM 0 HE ARG B 18 -9.558 -3.758 -0.224 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -6.493 -5.496 -0.693 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -6.664 -5.550 -2.450 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -9.792 -3.920 -2.498 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -8.513 -4.667 -3.462 1.00 0.00 H new ATOM 213 N ALA B 19 -8.882 -3.193 5.467 1.00 0.00 N ATOM 214 CA ALA B 19 -9.041 -3.828 6.764 1.00 0.00 C ATOM 215 C ALA B 19 -9.194 -2.812 7.913 1.00 0.00 C ATOM 216 O ALA B 19 -9.750 -3.148 8.955 1.00 0.00 O ATOM 217 CB ALA B 19 -7.794 -4.699 6.979 1.00 0.00 C ATOM 0 H ALA B 19 -7.903 -3.141 5.185 1.00 0.00 H new ATOM 0 HA ALA B 19 -9.957 -4.418 6.772 1.00 0.00 H new ATOM 0 HB1 ALA B 19 -7.863 -5.201 7.944 1.00 0.00 H new ATOM 0 HB2 ALA B 19 -7.729 -5.444 6.186 1.00 0.00 H new ATOM 0 HB3 ALA B 19 -6.904 -4.071 6.960 1.00 0.00 H new ATOM 223 N ALA B 20 -8.706 -1.579 7.726 1.00 0.00 N ATOM 224 CA ALA B 20 -8.864 -0.445 8.640 1.00 0.00 C ATOM 225 C ALA B 20 -10.286 0.128 8.560 1.00 0.00 C ATOM 226 O ALA B 20 -10.802 0.680 9.530 1.00 0.00 O ATOM 227 CB ALA B 20 -7.911 0.688 8.215 1.00 0.00 C ATOM 0 H ALA B 20 -8.166 -1.336 6.895 1.00 0.00 H new ATOM 0 HA ALA B 20 -8.652 -0.800 9.649 1.00 0.00 H new ATOM 0 HB1 ALA B 20 -8.026 1.534 8.893 1.00 0.00 H new ATOM 0 HB2 ALA B 20 -6.882 0.331 8.252 1.00 0.00 H new ATOM 0 HB3 ALA B 20 -8.150 1.003 7.199 1.00 0.00 H new ATOM 233 N ALA B 21 -10.889 -0.025 7.376 1.00 0.00 N ATOM 234 CA ALA B 21 -12.028 0.707 6.869 1.00 0.00 C ATOM 235 C ALA B 21 -13.342 -0.076 6.711 1.00 0.00 C ATOM 236 O ALA B 21 -14.382 0.567 6.563 1.00 0.00 O ATOM 237 CB ALA B 21 -11.562 1.200 5.497 1.00 0.00 C ATOM 0 H ALA B 21 -10.559 -0.719 6.705 1.00 0.00 H new ATOM 0 HA ALA B 21 -12.293 1.479 7.591 1.00 0.00 H new ATOM 0 HB1 ALA B 21 -12.361 1.772 5.025 1.00 0.00 H new ATOM 0 HB2 ALA B 21 -10.684 1.835 5.617 1.00 0.00 H new ATOM 0 HB3 ALA B 21 -11.309 0.345 4.870 1.00 0.00 H new