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= 0.0568 USER MOD ----------------------------------------------------------------- ATOM 36 N PRO B 9 3.250 4.237 -1.374 1.00 0.00 N ATOM 37 CA PRO B 9 2.983 3.327 -0.247 1.00 0.00 C ATOM 38 C PRO B 9 3.493 1.905 -0.447 1.00 0.00 C ATOM 39 O PRO B 9 3.730 1.442 -1.559 1.00 0.00 O ATOM 40 CB PRO B 9 1.489 3.401 0.037 1.00 0.00 C ATOM 41 CG PRO B 9 0.866 4.382 -0.942 1.00 0.00 C ATOM 42 CD PRO B 9 2.000 4.794 -1.861 1.00 0.00 C ATOM 0 HA PRO B 9 3.553 3.654 0.623 1.00 0.00 H new ATOM 0 HB2 PRO B 9 1.033 2.417 -0.070 1.00 0.00 H new ATOM 0 HB3 PRO B 9 1.313 3.725 1.063 1.00 0.00 H new ATOM 0 HG2 PRO B 9 0.053 3.919 -1.501 1.00 0.00 H new ATOM 0 HG3 PRO B 9 0.445 5.244 -0.423 1.00 0.00 H new ATOM 0 HD2 PRO B 9 1.805 4.444 -2.875 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.068 5.881 -1.906 1.00 0.00 H new ATOM 50 N SER B 10 3.650 1.236 0.701 1.00 0.00 N ATOM 51 CA SER B 10 4.382 -0.008 0.915 1.00 0.00 C ATOM 52 C SER B 10 3.842 -1.286 0.290 1.00 0.00 C ATOM 53 O SER B 10 4.436 -2.333 0.509 1.00 0.00 O ATOM 54 CB SER B 10 4.665 -0.224 2.422 1.00 0.00 C ATOM 55 OG SER B 10 4.364 0.904 3.227 1.00 0.00 O ATOM 0 H SER B 10 3.236 1.580 1.567 1.00 0.00 H new ATOM 0 HA SER B 10 5.298 0.164 0.350 1.00 0.00 H new ATOM 0 HB2 SER B 10 4.082 -1.076 2.773 1.00 0.00 H new ATOM 0 HB3 SER B 10 5.716 -0.482 2.552 1.00 0.00 H new ATOM 0 HG SER B 10 4.564 0.700 4.164 1.00 0.00 H new ATOM 61 N GLY B 11 2.749 -1.200 -0.467 1.00 0.00 N ATOM 62 CA GLY B 11 2.042 -2.303 -1.130 1.00 0.00 C ATOM 63 C GLY B 11 1.321 -3.214 -0.136 1.00 0.00 C ATOM 64 O GLY B 11 0.137 -3.490 -0.323 1.00 0.00 O ATOM 0 H GLY B 11 2.302 -0.301 -0.647 1.00 0.00 H new ATOM 0 HA2 GLY B 11 1.318 -1.895 -1.836 1.00 0.00 H new ATOM 0 HA3 GLY B 11 2.754 -2.892 -1.708 1.00 0.00 H new ATOM 68 N ALA B 12 2.010 -3.683 0.916 1.00 0.00 N ATOM 69 CA ALA B 12 1.370 -4.180 2.115 1.00 0.00 C ATOM 70 C ALA B 12 0.578 -3.049 2.788 1.00 0.00 C ATOM 71 O ALA B 12 -0.268 -3.343 3.632 1.00 0.00 O ATOM 72 CB ALA B 12 2.430 -4.728 3.060 1.00 0.00 C ATOM 0 H ALA B 12 3.029 -3.723 0.946 1.00 0.00 H new ATOM 0 HA ALA B 12 0.677 -4.981 1.859 1.00 0.00 H new ATOM 0 HB1 ALA B 12 1.952 -5.103 3.965 1.00 0.00 H new ATOM 0 HB2 ALA B 12 2.969 -5.539 2.571 1.00 0.00 H new ATOM 0 HB3 ALA B 12 3.129 -3.934 3.322 1.00 0.00 H new ATOM 78 N GLU B 13 0.830 -1.768 2.436 1.00 0.00 N ATOM 79 CA GLU B 13 0.013 -0.661 2.838 1.00 0.00 C ATOM 80 C GLU B 13 -1.366 -0.815 2.221 1.00 0.00 C ATOM 81 O GLU B 13 -2.334 -0.714 2.963 1.00 0.00 O ATOM 82 CB GLU B 13 0.680 0.629 2.364 1.00 0.00 C ATOM 83 CG GLU B 13 -0.021 1.852 2.968 1.00 0.00 C ATOM 84 CD GLU B 13 0.549 2.272 4.319 1.00 0.00 C ATOM 85 OE1 GLU B 13 1.767 2.558 4.362 1.00 0.00 O ATOM 86 OE2 GLU B 13 -0.241 2.299 5.286 1.00 0.00 O ATOM 0 H GLU B 13 1.624 -1.498 1.856 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.094 -0.629 3.922 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.732 0.628 2.650 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.646 0.684 1.276 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.059 2.688 2.273 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.083 1.633 3.082 1.00 0.00 H new ATOM 93 N ARG B 14 -1.469 -1.056 0.901 1.00 0.00 N ATOM 94 CA ARG B 14 -2.747 -1.293 0.262 1.00 0.00 C ATOM 95 C ARG B 14 -3.525 -2.454 0.918 1.00 0.00 C ATOM 96 O ARG B 14 -4.753 -2.405 1.001 1.00 0.00 O ATOM 97 CB ARG B 14 -2.530 -1.538 -1.219 1.00 0.00 C ATOM 98 CG ARG B 14 -1.833 -0.380 -1.987 1.00 0.00 C ATOM 99 CD ARG B 14 -1.650 -0.734 -3.459 1.00 0.00 C ATOM 100 NE ARG B 14 -2.748 -1.602 -3.906 1.00 0.00 N ATOM 101 CZ ARG B 14 -3.832 -1.400 -4.661 1.00 0.00 C ATOM 102 NH1 ARG B 14 -4.124 -0.233 -5.232 1.00 0.00 N ATOM 103 NH2 ARG B 14 -4.645 -2.441 -4.830 1.00 0.00 N ATOM 0 H ARG B 14 -0.671 -1.089 0.267 1.00 0.00 H new ATOM 0 HA ARG B 14 -3.365 -0.405 0.393 1.00 0.00 H new ATOM 0 HB2 ARG B 14 -1.933 -2.442 -1.338 1.00 0.00 H new ATOM 0 HB3 ARG B 14 -3.497 -1.731 -1.684 1.00 0.00 H new ATOM 0 HG2 ARG B 14 -2.427 0.529 -1.899 1.00 0.00 H new ATOM 0 HG3 ARG B 14 -0.863 -0.172 -1.536 1.00 0.00 H new ATOM 0 HD2 ARG B 14 -1.626 0.175 -4.060 1.00 0.00 H new ATOM 0 HD3 ARG B 14 -0.694 -1.238 -3.605 1.00 0.00 H new ATOM 0 HE ARG B 14 -2.665 -2.561 -3.569 1.00 0.00 H new ATOM 0 HH11 ARG B 14 -3.505 0.567 -5.103 1.00 0.00 H new ATOM 0 HH12 ARG B 14 -4.967 -0.139 -5.798 1.00 0.00 H new ATOM 0 HH21 ARG B 14 -4.425 -3.336 -4.393 1.00 0.00 H new ATOM 0 HH22 ARG B 14 -5.487 -2.343 -5.397 1.00 0.00 H new ATOM 117 N ARG B 15 -2.817 -3.493 1.386 1.00 0.00 N ATOM 118 CA ARG B 15 -3.362 -4.564 2.220 1.00 0.00 C ATOM 119 C ARG B 15 -3.737 -4.137 3.659 1.00 0.00 C ATOM 120 O ARG B 15 -4.560 -4.828 4.257 1.00 0.00 O ATOM 121 CB ARG B 15 -2.400 -5.770 2.184 1.00 0.00 C ATOM 122 CG ARG B 15 -2.867 -6.865 1.207 1.00 0.00 C ATOM 123 CD ARG B 15 -3.053 -6.391 -0.242 1.00 0.00 C ATOM 124 NE ARG B 15 -1.765 -6.252 -0.920 1.00 0.00 N ATOM 125 CZ ARG B 15 -1.585 -6.203 -2.243 1.00 0.00 C ATOM 126 NH1 ARG B 15 -2.585 -6.155 -3.126 1.00 0.00 N ATOM 127 NH2 ARG B 15 -0.348 -6.202 -2.706 1.00 0.00 N ATOM 0 H ARG B 15 -1.824 -3.611 1.187 1.00 0.00 H new ATOM 0 HA ARG B 15 -4.322 -4.853 1.791 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.406 -5.429 1.895 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -2.314 -6.193 3.185 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -2.141 -7.678 1.219 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -3.811 -7.275 1.565 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -3.677 -7.102 -0.783 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -3.577 -5.435 -0.251 1.00 0.00 H new ATOM 0 HE ARG B 15 -0.933 -6.187 -0.333 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -3.552 -6.154 -2.802 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -2.382 -6.119 -4.125 1.00 0.00 H new ATOM 0 HH21 ARG B 15 0.439 -6.238 -2.058 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -0.180 -6.165 -3.711 1.00 0.00 H new ATOM 141 N ARG B 16 -3.185 -3.047 4.231 1.00 0.00 N ATOM 142 CA ARG B 16 -3.705 -2.448 5.482 1.00 0.00 C ATOM 143 C ARG B 16 -4.851 -1.431 5.257 1.00 0.00 C ATOM 144 O ARG B 16 -5.495 -1.036 6.227 1.00 0.00 O ATOM 145 CB ARG B 16 -2.596 -1.776 6.312 1.00 0.00 C ATOM 146 CG ARG B 16 -1.658 -2.769 7.015 1.00 0.00 C ATOM 147 CD ARG B 16 -0.540 -2.016 7.749 1.00 0.00 C ATOM 148 NE ARG B 16 0.362 -1.417 6.757 1.00 0.00 N ATOM 149 CZ ARG B 16 1.635 -1.039 6.913 1.00 0.00 C ATOM 150 NH1 ARG B 16 2.225 -0.995 8.111 1.00 0.00 N ATOM 151 NH2 ARG B 16 2.320 -0.703 5.821 1.00 0.00 N ATOM 0 H ARG B 16 -2.376 -2.560 3.846 1.00 0.00 H new ATOM 0 HA ARG B 16 -4.112 -3.294 6.036 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.006 -1.133 5.659 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -3.056 -1.132 7.062 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.223 -3.375 7.723 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -1.226 -3.452 6.284 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -0.964 -1.242 8.389 1.00 0.00 H new ATOM 0 HD3 ARG B 16 0.011 -2.698 8.396 1.00 0.00 H new ATOM 0 HE ARG B 16 -0.034 -1.270 5.829 1.00 0.00 H new ATOM 0 HH11 ARG B 16 1.702 -1.255 8.947 1.00 0.00 H new ATOM 0 HH12 ARG B 16 3.199 -0.701 8.190 1.00 0.00 H new ATOM 0 HH21 ARG B 16 1.871 -0.739 4.906 1.00 0.00 H new ATOM 0 HH22 ARG B 16 3.294 -0.409 5.900 1.00 0.00 H new ATOM 165 N ARG B 17 -5.119 -1.003 4.014 1.00 0.00 N ATOM 166 CA ARG B 17 -6.242 -0.102 3.680 1.00 0.00 C ATOM 167 C ARG B 17 -7.572 -0.850 3.712 1.00 0.00 C ATOM 168 O ARG B 17 -8.511 -0.429 4.380 1.00 0.00 O ATOM 169 CB ARG B 17 -6.126 0.521 2.277 1.00 0.00 C ATOM 170 CG ARG B 17 -5.489 1.908 2.239 1.00 0.00 C ATOM 171 CD ARG B 17 -3.994 1.827 2.495 1.00 0.00 C ATOM 172 NE ARG B 17 -3.260 2.906 1.828 1.00 0.00 N ATOM 173 CZ ARG B 17 -2.638 3.936 2.409 1.00 0.00 C ATOM 174 NH1 ARG B 17 -2.730 4.166 3.723 1.00 0.00 N ATOM 175 NH2 ARG B 17 -1.909 4.741 1.640 1.00 0.00 N ATOM 0 H ARG B 17 -4.561 -1.272 3.204 1.00 0.00 H new ATOM 0 HA ARG B 17 -6.201 0.685 4.433 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.542 -0.148 1.646 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -7.122 0.583 1.840 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -5.671 2.369 1.268 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -5.956 2.547 2.988 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -3.808 1.872 3.568 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -3.619 0.865 2.146 1.00 0.00 H new ATOM 0 HE ARG B 17 -3.220 2.866 0.810 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -3.287 3.546 4.311 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -2.243 4.961 4.137 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -1.838 4.563 0.638 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -1.421 5.536 2.052 1.00 0.00 H new ATOM 189 N ARG B 18 -7.653 -1.966 2.983 1.00 0.00 N ATOM 190 CA ARG B 18 -8.838 -2.818 2.956 1.00 0.00 C ATOM 191 C ARG B 18 -9.152 -3.407 4.325 1.00 0.00 C ATOM 192 O ARG B 18 -10.315 -3.582 4.676 1.00 0.00 O ATOM 193 CB ARG B 18 -8.677 -3.925 1.917 1.00 0.00 C ATOM 194 CG ARG B 18 -7.476 -4.829 2.173 1.00 0.00 C ATOM 195 CD ARG B 18 -7.216 -5.693 0.947 1.00 0.00 C ATOM 196 NE ARG B 18 -6.629 -4.887 -0.133 1.00 0.00 N ATOM 197 CZ ARG B 18 -6.402 -5.336 -1.375 1.00 0.00 C ATOM 198 NH1 ARG B 18 -6.787 -6.566 -1.724 1.00 0.00 N ATOM 199 NH2 ARG B 18 -5.789 -4.558 -2.271 1.00 0.00 N ATOM 0 H ARG B 18 -6.893 -2.303 2.393 1.00 0.00 H new ATOM 0 HA ARG B 18 -9.683 -2.190 2.674 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -9.582 -4.532 1.901 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.579 -3.474 0.930 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -6.596 -4.226 2.399 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -7.662 -5.460 3.042 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -6.543 -6.510 1.206 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -8.149 -6.144 0.607 1.00 0.00 H new ATOM 0 HE ARG B 18 -6.378 -3.921 0.077 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -7.255 -7.166 -1.045 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -6.613 -6.906 -2.670 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -5.491 -3.618 -2.011 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -5.618 -4.904 -3.215 1.00 0.00 H new ATOM 213 N ALA B 19 -8.092 -3.701 5.078 1.00 0.00 N ATOM 214 CA ALA B 19 -8.125 -4.192 6.438 1.00 0.00 C ATOM 215 C ALA B 19 -8.350 -3.067 7.471 1.00 0.00 C ATOM 216 O ALA B 19 -8.453 -3.348 8.663 1.00 0.00 O ATOM 217 CB ALA B 19 -6.824 -4.966 6.638 1.00 0.00 C ATOM 0 H ALA B 19 -7.140 -3.594 4.728 1.00 0.00 H new ATOM 0 HA ALA B 19 -8.979 -4.849 6.602 1.00 0.00 H new ATOM 0 HB1 ALA B 19 -6.790 -5.364 7.652 1.00 0.00 H new ATOM 0 HB2 ALA B 19 -6.776 -5.788 5.924 1.00 0.00 H new ATOM 0 HB3 ALA B 19 -5.976 -4.299 6.481 1.00 0.00 H new ATOM 223 N ALA B 20 -8.426 -1.798 7.029 1.00 0.00 N ATOM 224 CA ALA B 20 -8.962 -0.679 7.810 1.00 0.00 C ATOM 225 C ALA B 20 -10.495 -0.653 7.736 1.00 0.00 C ATOM 226 O ALA B 20 -11.161 -0.134 8.630 1.00 0.00 O ATOM 227 CB ALA B 20 -8.488 0.653 7.210 1.00 0.00 C ATOM 0 H ALA B 20 -8.109 -1.521 6.100 1.00 0.00 H new ATOM 0 HA ALA B 20 -8.619 -0.807 8.837 1.00 0.00 H new ATOM 0 HB1 ALA B 20 -8.890 1.480 7.796 1.00 0.00 H new ATOM 0 HB2 ALA B 20 -7.399 0.693 7.227 1.00 0.00 H new ATOM 0 HB3 ALA B 20 -8.838 0.733 6.181 1.00 0.00 H new ATOM 233 N ALA B 21 -11.028 -1.222 6.649 1.00 0.00 N ATOM 234 CA ALA B 21 -12.402 -1.144 6.196 1.00 0.00 C ATOM 235 C ALA B 21 -13.164 -2.477 6.308 1.00 0.00 C ATOM 236 O ALA B 21 -14.371 -2.497 6.067 1.00 0.00 O ATOM 237 CB ALA B 21 -12.340 -0.619 4.759 1.00 0.00 C ATOM 0 H ALA B 21 -10.458 -1.790 6.022 1.00 0.00 H new ATOM 0 HA ALA B 21 -12.975 -0.475 6.838 1.00 0.00 H new ATOM 0 HB1 ALA B 21 -13.350 -0.537 4.358 1.00 0.00 H new ATOM 0 HB2 ALA B 21 -11.865 0.362 4.750 1.00 0.00 H new ATOM 0 HB3 ALA B 21 -11.760 -1.308 4.145 1.00 0.00 H new