USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 63 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 3 GLN : amide:sc= -0.242 K(o=-0.24,f=-2.3!) USER MOD Single : A 6 GLN : amide:sc= -0.178 K(o=-0.18,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.511 3.301 7.493 1.00 62.22 N ATOM 40 CA GLN A 3 3.190 4.713 7.657 1.00 72.22 C ATOM 41 C GLN A 3 2.557 5.279 6.389 1.00 5.23 C ATOM 42 O GLN A 3 2.652 6.475 6.117 1.00 31.40 O ATOM 43 CB GLN A 3 4.449 5.506 8.011 1.00 12.04 C ATOM 44 CG GLN A 3 5.089 5.078 9.321 1.00 22.41 C ATOM 45 CD GLN A 3 6.598 5.225 9.308 1.00 60.54 C ATOM 46 OE1 GLN A 3 7.184 5.654 8.314 1.00 13.22 O ATOM 47 NE2 GLN A 3 7.237 4.869 10.416 1.00 22.32 N ATOM 0 HA GLN A 3 2.471 4.804 8.471 1.00 72.22 H new ATOM 0 HB2 GLN A 3 5.177 5.394 7.207 1.00 12.04 H new ATOM 0 HB3 GLN A 3 4.197 6.565 8.068 1.00 12.04 H new ATOM 0 HG2 GLN A 3 4.677 5.675 10.135 1.00 22.41 H new ATOM 0 HG3 GLN A 3 4.831 4.039 9.525 1.00 22.41 H new ATOM 0 HE21 GLN A 3 6.712 4.518 11.217 1.00 22.32 H new ATOM 0 HE22 GLN A 3 8.253 4.946 10.466 1.00 22.32 H new ATOM 54 N ARG A 4 1.914 4.409 5.616 1.00 73.53 N ATOM 55 CA ARG A 4 1.269 4.822 4.376 1.00 74.53 C ATOM 56 C ARG A 4 -0.179 5.234 4.629 1.00 74.11 C ATOM 57 O ARG A 4 -0.687 6.167 4.006 1.00 73.43 O ATOM 58 CB ARG A 4 1.316 3.689 3.350 1.00 23.42 C ATOM 59 CG ARG A 4 2.404 3.862 2.303 1.00 41.12 C ATOM 60 CD ARG A 4 2.024 3.194 0.991 1.00 15.25 C ATOM 61 NE ARG A 4 1.522 1.838 1.191 1.00 44.30 N ATOM 62 CZ ARG A 4 1.003 1.095 0.219 1.00 14.44 C ATOM 63 NH1 ARG A 4 0.919 1.575 -1.014 1.00 31.21 N ATOM 64 NH2 ARG A 4 0.568 -0.131 0.480 1.00 12.05 N ATOM 0 H ARG A 4 1.826 3.415 5.827 1.00 73.53 H new ATOM 0 HA ARG A 4 1.811 5.682 3.982 1.00 74.53 H new ATOM 0 HB2 ARG A 4 1.472 2.744 3.871 1.00 23.42 H new ATOM 0 HB3 ARG A 4 0.350 3.622 2.850 1.00 23.42 H new ATOM 0 HG2 ARG A 4 2.582 4.924 2.134 1.00 41.12 H new ATOM 0 HG3 ARG A 4 3.337 3.437 2.672 1.00 41.12 H new ATOM 0 HD2 ARG A 4 1.264 3.791 0.487 1.00 15.25 H new ATOM 0 HD3 ARG A 4 2.893 3.165 0.334 1.00 15.25 H new ATOM 0 HE ARG A 4 1.572 1.439 2.128 1.00 44.30 H new ATOM 0 HH11 ARG A 4 1.253 2.517 -1.219 1.00 31.21 H new ATOM 0 HH12 ARG A 4 0.520 1.003 -1.758 1.00 31.21 H new ATOM 0 HH21 ARG A 4 0.632 -0.504 1.427 1.00 12.05 H new ATOM 0 HH22 ARG A 4 0.170 -0.701 -0.267 1.00 12.05 H new ATOM 75 N ARG A 5 -0.839 4.531 5.543 1.00 64.15 N ATOM 76 CA ARG A 5 -2.228 4.822 5.877 1.00 13.21 C ATOM 77 C ARG A 5 -2.316 5.714 7.111 1.00 32.32 C ATOM 78 O ARG A 5 -3.395 6.180 7.475 1.00 30.34 O ATOM 79 CB ARG A 5 -3.000 3.523 6.117 1.00 45.11 C ATOM 80 CG ARG A 5 -3.657 2.964 4.866 1.00 55.30 C ATOM 81 CD ARG A 5 -4.820 2.046 5.210 1.00 24.52 C ATOM 82 NE ARG A 5 -6.092 2.764 5.243 1.00 22.00 N ATOM 83 CZ ARG A 5 -7.274 2.170 5.123 1.00 41.14 C ATOM 84 NH1 ARG A 5 -7.346 0.855 4.964 1.00 11.24 N ATOM 85 NH2 ARG A 5 -8.387 2.891 5.164 1.00 23.03 N ATOM 0 H ARG A 5 -0.434 3.755 6.066 1.00 64.15 H new ATOM 0 HA ARG A 5 -2.674 5.352 5.035 1.00 13.21 H new ATOM 0 HB2 ARG A 5 -2.319 2.776 6.524 1.00 45.11 H new ATOM 0 HB3 ARG A 5 -3.767 3.700 6.871 1.00 45.11 H new ATOM 0 HG2 ARG A 5 -4.012 3.785 4.242 1.00 55.30 H new ATOM 0 HG3 ARG A 5 -2.919 2.415 4.281 1.00 55.30 H new ATOM 0 HD2 ARG A 5 -4.876 1.242 4.476 1.00 24.52 H new ATOM 0 HD3 ARG A 5 -4.641 1.581 6.179 1.00 24.52 H new ATOM 0 HE ARG A 5 -6.071 3.776 5.365 1.00 22.00 H new ATOM 0 HH11 ARG A 5 -6.492 0.297 4.934 1.00 11.24 H new ATOM 0 HH12 ARG A 5 -8.255 0.401 4.872 1.00 11.24 H new ATOM 0 HH21 ARG A 5 -8.335 3.902 5.288 1.00 23.03 H new ATOM 0 HH22 ARG A 5 -9.294 2.434 5.072 1.00 23.03 H new ATOM 96 N GLN A 6 -1.174 5.948 7.749 1.00 3.51 N ATOM 97 CA GLN A 6 -1.122 6.784 8.942 1.00 71.53 C ATOM 98 C GLN A 6 -1.713 8.162 8.667 1.00 25.31 C ATOM 99 O GLN A 6 -2.328 8.771 9.542 1.00 21.42 O ATOM 100 CB GLN A 6 0.320 6.922 9.432 1.00 23.14 C ATOM 101 CG GLN A 6 0.560 6.305 10.801 1.00 32.34 C ATOM 102 CD GLN A 6 1.806 6.845 11.473 1.00 64.23 C ATOM 103 OE1 GLN A 6 2.804 6.138 11.617 1.00 52.12 O ATOM 104 NE2 GLN A 6 1.755 8.105 11.892 1.00 4.21 N ATOM 0 H GLN A 6 -0.272 5.570 7.459 1.00 3.51 H new ATOM 0 HA GLN A 6 -1.717 6.303 9.718 1.00 71.53 H new ATOM 0 HB2 GLN A 6 0.987 6.452 8.709 1.00 23.14 H new ATOM 0 HB3 GLN A 6 0.583 7.979 9.468 1.00 23.14 H new ATOM 0 HG2 GLN A 6 -0.304 6.496 11.438 1.00 32.34 H new ATOM 0 HG3 GLN A 6 0.647 5.223 10.698 1.00 32.34 H new ATOM 0 HE21 GLN A 6 0.907 8.655 11.752 1.00 4.21 H new ATOM 0 HE22 GLN A 6 2.563 8.522 12.353 1.00 4.21 H new ATOM 111 N ARG A 7 -1.522 8.649 7.446 1.00 11.13 N ATOM 112 CA ARG A 7 -2.034 9.957 7.055 1.00 33.31 C ATOM 113 C ARG A 7 -3.558 9.941 6.975 1.00 35.55 C ATOM 114 O ARG A 7 -4.204 10.989 7.036 1.00 3.15 O ATOM 115 CB ARG A 7 -1.446 10.378 5.707 1.00 61.41 C ATOM 116 CG ARG A 7 -0.088 11.052 5.820 1.00 31.11 C ATOM 117 CD ARG A 7 0.802 10.713 4.634 1.00 74.35 C ATOM 118 NE ARG A 7 2.185 10.476 5.038 1.00 64.22 N ATOM 119 CZ ARG A 7 3.062 11.448 5.264 1.00 75.14 C ATOM 120 NH1 ARG A 7 2.700 12.716 5.127 1.00 2.43 N ATOM 121 NH2 ARG A 7 4.303 11.153 5.629 1.00 52.31 N ATOM 0 H ARG A 7 -1.016 8.157 6.709 1.00 11.13 H new ATOM 0 HA ARG A 7 -1.734 10.679 7.815 1.00 33.31 H new ATOM 0 HB2 ARG A 7 -1.354 9.499 5.069 1.00 61.41 H new ATOM 0 HB3 ARG A 7 -2.140 11.058 5.214 1.00 61.41 H new ATOM 0 HG2 ARG A 7 -0.220 12.132 5.880 1.00 31.11 H new ATOM 0 HG3 ARG A 7 0.399 10.739 6.743 1.00 31.11 H new ATOM 0 HD2 ARG A 7 0.414 9.827 4.131 1.00 74.35 H new ATOM 0 HD3 ARG A 7 0.770 11.529 3.912 1.00 74.35 H new ATOM 0 HE ARG A 7 2.495 9.511 5.153 1.00 64.22 H new ATOM 0 HH11 ARG A 7 1.747 12.947 4.848 1.00 2.43 H new ATOM 0 HH12 ARG A 7 3.375 13.461 5.301 1.00 2.43 H new ATOM 0 HH21 ARG A 7 4.585 10.179 5.736 1.00 52.31 H new ATOM 0 HH22 ARG A 7 4.975 11.901 5.802 1.00 52.31 H new ATOM 132 N ARG A 8 -4.126 8.749 6.836 1.00 52.52 N ATOM 133 CA ARG A 8 -5.573 8.597 6.745 1.00 31.32 C ATOM 134 C ARG A 8 -6.174 8.284 8.112 1.00 64.14 C ATOM 135 O ARG A 8 -7.289 8.702 8.423 1.00 51.53 O ATOM 136 CB ARG A 8 -5.930 7.489 5.753 1.00 60.11 C ATOM 137 CG ARG A 8 -6.156 7.990 4.336 1.00 14.32 C ATOM 138 CD ARG A 8 -5.462 7.103 3.314 1.00 61.11 C ATOM 139 NE ARG A 8 -5.444 7.709 1.985 1.00 24.10 N ATOM 140 CZ ARG A 8 -6.516 7.805 1.207 1.00 52.20 C ATOM 141 NH1 ARG A 8 -7.685 7.337 1.622 1.00 40.12 N ATOM 142 NH2 ARG A 8 -6.420 8.369 0.010 1.00 13.40 N ATOM 0 H ARG A 8 -3.606 7.873 6.784 1.00 52.52 H new ATOM 0 HA ARG A 8 -5.990 9.540 6.391 1.00 31.32 H new ATOM 0 HB2 ARG A 8 -5.130 6.749 5.744 1.00 60.11 H new ATOM 0 HB3 ARG A 8 -6.831 6.981 6.098 1.00 60.11 H new ATOM 0 HG2 ARG A 8 -7.225 8.021 4.126 1.00 14.32 H new ATOM 0 HG3 ARG A 8 -5.784 9.011 4.246 1.00 14.32 H new ATOM 0 HD2 ARG A 8 -4.439 6.909 3.638 1.00 61.11 H new ATOM 0 HD3 ARG A 8 -5.970 6.140 3.266 1.00 61.11 H new ATOM 0 HE ARG A 8 -4.560 8.079 1.635 1.00 24.10 H new ATOM 0 HH11 ARG A 8 -7.763 6.902 2.541 1.00 40.12 H new ATOM 0 HH12 ARG A 8 -8.507 7.412 1.022 1.00 40.12 H new ATOM 0 HH21 ARG A 8 -5.522 8.729 -0.313 1.00 13.40 H new ATOM 0 HH22 ARG A 8 -7.244 8.442 -0.587 1.00 13.40 H new ATOM 153 N GLY A 9 -5.428 7.543 8.925 1.00 25.22 N ATOM 154 CA GLY A 9 -5.902 7.186 10.249 1.00 53.35 C ATOM 155 C GLY A 9 -5.971 5.685 10.454 1.00 20.43 C ATOM 156 O GLY A 9 -6.611 5.210 11.392 1.00 0.21 O ATOM 0 H GLY A 9 -4.503 7.183 8.690 1.00 25.22 H new ATOM 0 HA2 GLY A 9 -5.241 7.622 10.998 1.00 53.35 H new ATOM 0 HA3 GLY A 9 -6.891 7.617 10.406 1.00 53.35 H new ATOM 160 N GLU A 10 -5.311 4.938 9.574 1.00 61.14 N ATOM 161 CA GLU A 10 -5.303 3.483 9.663 1.00 64.32 C ATOM 162 C GLU A 10 -3.883 2.958 9.851 1.00 42.54 C ATOM 163 O GLU A 10 -3.680 1.785 10.166 1.00 60.14 O ATOM 164 CB GLU A 10 -5.924 2.869 8.407 1.00 41.40 C ATOM 165 CG GLU A 10 -7.428 2.676 8.504 1.00 55.42 C ATOM 166 CD GLU A 10 -7.871 1.302 8.038 1.00 22.42 C ATOM 167 OE1 GLU A 10 -7.138 0.324 8.294 1.00 75.22 O ATOM 168 OE2 GLU A 10 -8.950 1.206 7.418 1.00 34.12 O ATOM 0 H GLU A 10 -4.776 5.316 8.792 1.00 61.14 H new ATOM 0 HA GLU A 10 -5.897 3.194 10.530 1.00 64.32 H new ATOM 0 HB2 GLU A 10 -5.703 3.509 7.553 1.00 41.40 H new ATOM 0 HB3 GLU A 10 -5.454 1.905 8.214 1.00 41.40 H new ATOM 0 HG2 GLU A 10 -7.744 2.825 9.537 1.00 55.42 H new ATOM 0 HG3 GLU A 10 -7.928 3.437 7.905 1.00 55.42 H new ATOM 173 N GLU A 11 -2.902 3.833 9.653 1.00 34.31 N ATOM 174 CA GLU A 11 -1.501 3.457 9.798 1.00 61.10 C ATOM 175 C GLU A 11 -1.042 2.606 8.618 1.00 63.14 C ATOM 176 O GLU A 11 -0.136 2.989 7.878 1.00 51.00 O ATOM 177 CB GLU A 11 -1.289 2.694 11.107 1.00 5.21 C ATOM 178 CG GLU A 11 0.126 2.800 11.651 1.00 32.14 C ATOM 179 CD GLU A 11 0.217 3.698 12.869 1.00 1.01 C ATOM 180 OE1 GLU A 11 -0.628 4.609 12.998 1.00 30.10 O ATOM 181 OE2 GLU A 11 1.132 3.491 13.693 1.00 74.54 O ATOM 0 H GLU A 11 -3.052 4.807 9.392 1.00 34.31 H new ATOM 0 HA GLU A 11 -0.905 4.369 9.818 1.00 61.10 H new ATOM 0 HB2 GLU A 11 -1.986 3.072 11.855 1.00 5.21 H new ATOM 0 HB3 GLU A 11 -1.530 1.643 10.948 1.00 5.21 H new ATOM 0 HG2 GLU A 11 0.487 1.805 11.910 1.00 32.14 H new ATOM 0 HG3 GLU A 11 0.783 3.184 10.871 1.00 32.14 H new