USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 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 K(o=0,f=-0.8) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.0919 F(o=-1.3,f=-0.092) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.468 3.503 7.809 1.00 72.11 N ATOM 40 CA GLN A 3 3.114 4.913 7.926 1.00 64.44 C ATOM 41 C GLN A 3 2.463 5.419 6.644 1.00 54.01 C ATOM 42 O GLN A 3 2.513 6.611 6.339 1.00 72.10 O ATOM 43 CB GLN A 3 4.357 5.747 8.244 1.00 41.21 C ATOM 44 CG GLN A 3 5.198 5.179 9.376 1.00 53.55 C ATOM 45 CD GLN A 3 6.484 5.950 9.592 1.00 33.53 C ATOM 46 OE1 GLN A 3 6.695 7.007 8.996 1.00 35.23 O ATOM 47 NE2 GLN A 3 7.353 5.426 10.448 1.00 31.44 N ATOM 0 HA GLN A 3 2.397 5.016 8.741 1.00 64.44 H new ATOM 0 HB2 GLN A 3 4.973 5.822 7.348 1.00 41.21 H new ATOM 0 HB3 GLN A 3 4.048 6.759 8.505 1.00 41.21 H new ATOM 0 HG2 GLN A 3 4.615 5.188 10.297 1.00 53.55 H new ATOM 0 HG3 GLN A 3 5.435 4.137 9.160 1.00 53.55 H new ATOM 0 HE21 GLN A 3 7.138 4.548 10.920 1.00 31.44 H new ATOM 0 HE22 GLN A 3 8.236 5.902 10.634 1.00 31.44 H new ATOM 54 N ARG A 4 1.851 4.506 5.896 1.00 71.45 N ATOM 55 CA ARG A 4 1.190 4.860 4.646 1.00 3.11 C ATOM 56 C ARG A 4 -0.266 5.244 4.890 1.00 53.12 C ATOM 57 O ARG A 4 -0.807 6.125 4.221 1.00 24.44 O ATOM 58 CB ARG A 4 1.263 3.694 3.658 1.00 0.11 C ATOM 59 CG ARG A 4 2.307 3.881 2.570 1.00 54.31 C ATOM 60 CD ARG A 4 1.905 3.175 1.285 1.00 11.32 C ATOM 61 NE ARG A 4 0.952 3.961 0.504 1.00 50.44 N ATOM 62 CZ ARG A 4 0.509 3.598 -0.694 1.00 51.22 C ATOM 63 NH1 ARG A 4 0.930 2.468 -1.247 1.00 63.33 N ATOM 64 NH2 ARG A 4 -0.358 4.365 -1.343 1.00 23.22 N ATOM 0 H ARG A 4 1.799 3.516 6.134 1.00 71.45 H new ATOM 0 HA ARG A 4 1.708 5.720 4.221 1.00 3.11 H new ATOM 0 HB2 ARG A 4 1.482 2.778 4.206 1.00 0.11 H new ATOM 0 HB3 ARG A 4 0.286 3.561 3.193 1.00 0.11 H new ATOM 0 HG2 ARG A 4 2.444 4.945 2.375 1.00 54.31 H new ATOM 0 HG3 ARG A 4 3.266 3.494 2.914 1.00 54.31 H new ATOM 0 HD2 ARG A 4 2.794 2.981 0.684 1.00 11.32 H new ATOM 0 HD3 ARG A 4 1.466 2.207 1.525 1.00 11.32 H new ATOM 0 HE ARG A 4 0.609 4.836 0.901 1.00 50.44 H new ATOM 0 HH11 ARG A 4 1.596 1.875 -0.752 1.00 63.33 H new ATOM 0 HH12 ARG A 4 0.588 2.192 -2.167 1.00 63.33 H new ATOM 0 HH21 ARG A 4 -0.685 5.235 -0.922 1.00 23.22 H new ATOM 0 HH22 ARG A 4 -0.697 4.085 -2.263 1.00 23.22 H new ATOM 75 N ARG A 5 -0.896 4.576 5.852 1.00 2.24 N ATOM 76 CA ARG A 5 -2.289 4.847 6.183 1.00 61.13 C ATOM 77 C ARG A 5 -2.391 5.829 7.347 1.00 14.11 C ATOM 78 O ARG A 5 -3.481 6.280 7.695 1.00 60.50 O ATOM 79 CB ARG A 5 -3.014 3.546 6.535 1.00 3.33 C ATOM 80 CG ARG A 5 -2.657 2.385 5.621 1.00 64.11 C ATOM 81 CD ARG A 5 -2.890 2.733 4.159 1.00 23.24 C ATOM 82 NE ARG A 5 -4.263 3.162 3.911 1.00 42.43 N ATOM 83 CZ ARG A 5 -4.834 3.142 2.712 1.00 11.45 C ATOM 84 NH1 ARG A 5 -4.152 2.717 1.656 1.00 70.15 N ATOM 85 NH2 ARG A 5 -6.088 3.547 2.564 1.00 23.52 N ATOM 0 H ARG A 5 -0.463 3.844 6.415 1.00 2.24 H new ATOM 0 HA ARG A 5 -2.763 5.295 5.310 1.00 61.13 H new ATOM 0 HB2 ARG A 5 -2.777 3.274 7.564 1.00 3.33 H new ATOM 0 HB3 ARG A 5 -4.090 3.716 6.490 1.00 3.33 H new ATOM 0 HG2 ARG A 5 -1.612 2.112 5.769 1.00 64.11 H new ATOM 0 HG3 ARG A 5 -3.255 1.513 5.888 1.00 64.11 H new ATOM 0 HD2 ARG A 5 -2.203 3.525 3.861 1.00 23.24 H new ATOM 0 HD3 ARG A 5 -2.664 1.865 3.539 1.00 23.24 H new ATOM 0 HE ARG A 5 -4.814 3.495 4.702 1.00 42.43 H new ATOM 0 HH11 ARG A 5 -3.187 2.405 1.764 1.00 70.15 H new ATOM 0 HH12 ARG A 5 -4.593 2.703 0.736 1.00 70.15 H new ATOM 0 HH21 ARG A 5 -6.617 3.875 3.372 1.00 23.52 H new ATOM 0 HH22 ARG A 5 -6.524 3.531 1.642 1.00 23.52 H new ATOM 96 N GLN A 6 -1.249 6.154 7.942 1.00 45.50 N ATOM 97 CA GLN A 6 -1.210 7.080 9.067 1.00 0.43 C ATOM 98 C GLN A 6 -1.860 8.410 8.699 1.00 42.32 C ATOM 99 O GLN A 6 -2.453 9.078 9.546 1.00 63.32 O ATOM 100 CB GLN A 6 0.235 7.313 9.515 1.00 51.23 C ATOM 101 CG GLN A 6 0.406 7.343 11.025 1.00 53.25 C ATOM 102 CD GLN A 6 1.860 7.422 11.446 1.00 20.14 C ATOM 103 OE1 GLN A 6 2.621 6.374 11.152 1.00 23.45 O flip ATOM 104 NE2 GLN A 6 2.295 8.415 12.029 1.00 34.11 N flip ATOM 0 H GLN A 6 -0.338 5.790 7.664 1.00 45.50 H new ATOM 0 HA GLN A 6 -1.771 6.636 9.890 1.00 0.43 H new ATOM 0 HB2 GLN A 6 0.866 6.526 9.102 1.00 51.23 H new ATOM 0 HB3 GLN A 6 0.588 8.257 9.099 1.00 51.23 H new ATOM 0 HG2 GLN A 6 -0.133 8.199 11.431 1.00 53.25 H new ATOM 0 HG3 GLN A 6 -0.045 6.449 11.456 1.00 53.25 H new ATOM 0 HE21 GLN A 6 1.675 9.198 12.235 1.00 34.11 H new ATOM 0 HE22 GLN A 6 3.276 8.455 12.306 1.00 34.11 H new ATOM 111 N ARG A 7 -1.745 8.788 7.430 1.00 61.40 N ATOM 112 CA ARG A 7 -2.320 10.039 6.950 1.00 61.23 C ATOM 113 C ARG A 7 -3.844 9.965 6.933 1.00 73.21 C ATOM 114 O ARG A 7 -4.526 10.990 6.949 1.00 11.24 O ATOM 115 CB ARG A 7 -1.799 10.361 5.549 1.00 4.13 C ATOM 116 CG ARG A 7 -0.449 11.061 5.548 1.00 52.10 C ATOM 117 CD ARG A 7 0.457 10.522 4.452 1.00 23.22 C ATOM 118 NE ARG A 7 1.718 10.012 4.984 1.00 54.22 N ATOM 119 CZ ARG A 7 2.815 9.856 4.252 1.00 62.23 C ATOM 120 NH1 ARG A 7 2.807 10.170 2.964 1.00 74.54 N ATOM 121 NH2 ARG A 7 3.924 9.386 4.809 1.00 44.14 N ATOM 0 H ARG A 7 -1.259 8.246 6.716 1.00 61.40 H new ATOM 0 HA ARG A 7 -2.019 10.833 7.633 1.00 61.23 H new ATOM 0 HB2 ARG A 7 -1.720 9.436 4.978 1.00 4.13 H new ATOM 0 HB3 ARG A 7 -2.526 10.991 5.036 1.00 4.13 H new ATOM 0 HG2 ARG A 7 -0.593 12.132 5.408 1.00 52.10 H new ATOM 0 HG3 ARG A 7 0.032 10.928 6.517 1.00 52.10 H new ATOM 0 HD2 ARG A 7 -0.058 9.725 3.915 1.00 23.22 H new ATOM 0 HD3 ARG A 7 0.662 11.312 3.730 1.00 23.22 H new ATOM 0 HE ARG A 7 1.758 9.762 5.972 1.00 54.22 H new ATOM 0 HH11 ARG A 7 1.957 10.533 2.533 1.00 74.54 H new ATOM 0 HH12 ARG A 7 3.651 10.049 2.404 1.00 74.54 H new ATOM 0 HH21 ARG A 7 3.934 9.144 5.800 1.00 44.14 H new ATOM 0 HH22 ARG A 7 4.766 9.266 4.246 1.00 44.14 H new ATOM 132 N ARG A 8 -4.372 8.746 6.899 1.00 44.45 N ATOM 133 CA ARG A 8 -5.815 8.537 6.877 1.00 3.30 C ATOM 134 C ARG A 8 -6.349 8.288 8.284 1.00 72.22 C ATOM 135 O ARG A 8 -7.465 8.689 8.615 1.00 43.30 O ATOM 136 CB ARG A 8 -6.167 7.357 5.969 1.00 33.53 C ATOM 137 CG ARG A 8 -6.406 7.753 4.521 1.00 21.13 C ATOM 138 CD ARG A 8 -5.618 6.872 3.565 1.00 53.10 C ATOM 139 NE ARG A 8 -5.487 7.479 2.242 1.00 72.41 N ATOM 140 CZ ARG A 8 -6.495 7.592 1.383 1.00 43.22 C ATOM 141 NH1 ARG A 8 -7.699 7.141 1.706 1.00 24.35 N ATOM 142 NH2 ARG A 8 -6.297 8.156 0.199 1.00 53.43 N ATOM 0 H ARG A 8 -3.822 7.887 6.886 1.00 44.45 H new ATOM 0 HA ARG A 8 -6.282 9.440 6.484 1.00 3.30 H new ATOM 0 HB2 ARG A 8 -5.360 6.626 6.008 1.00 33.53 H new ATOM 0 HB3 ARG A 8 -7.061 6.866 6.355 1.00 33.53 H new ATOM 0 HG2 ARG A 8 -7.469 7.679 4.293 1.00 21.13 H new ATOM 0 HG3 ARG A 8 -6.121 8.795 4.376 1.00 21.13 H new ATOM 0 HD2 ARG A 8 -4.627 6.685 3.978 1.00 53.10 H new ATOM 0 HD3 ARG A 8 -6.112 5.905 3.473 1.00 53.10 H new ATOM 0 HE ARG A 8 -4.573 7.835 1.963 1.00 72.41 H new ATOM 0 HH11 ARG A 8 -7.854 6.706 2.616 1.00 24.35 H new ATOM 0 HH12 ARG A 8 -8.471 7.229 1.045 1.00 24.35 H new ATOM 0 HH21 ARG A 8 -5.371 8.503 -0.052 1.00 53.43 H new ATOM 0 HH22 ARG A 8 -7.070 8.243 -0.460 1.00 53.43 H new ATOM 153 N GLY A 9 -5.546 7.622 9.107 1.00 64.53 N ATOM 154 CA GLY A 9 -5.956 7.330 10.468 1.00 62.11 C ATOM 155 C GLY A 9 -5.939 5.844 10.773 1.00 23.54 C ATOM 156 O GLY A 9 -6.541 5.398 11.748 1.00 72.55 O ATOM 0 H GLY A 9 -4.619 7.279 8.856 1.00 64.53 H new ATOM 0 HA2 GLY A 9 -5.294 7.848 11.162 1.00 62.11 H new ATOM 0 HA3 GLY A 9 -6.960 7.720 10.633 1.00 62.11 H new ATOM 160 N GLU A 10 -5.246 5.078 9.935 1.00 75.53 N ATOM 161 CA GLU A 10 -5.157 3.634 10.120 1.00 21.25 C ATOM 162 C GLU A 10 -3.708 3.203 10.335 1.00 31.40 C ATOM 163 O GLU A 10 -3.444 2.123 10.861 1.00 53.24 O ATOM 164 CB GLU A 10 -5.743 2.906 8.909 1.00 64.01 C ATOM 165 CG GLU A 10 -7.182 3.288 8.608 1.00 33.34 C ATOM 166 CD GLU A 10 -7.357 3.843 7.207 1.00 24.54 C ATOM 167 OE1 GLU A 10 -6.738 3.298 6.271 1.00 3.21 O ATOM 168 OE2 GLU A 10 -8.114 4.824 7.049 1.00 53.34 O ATOM 0 H GLU A 10 -4.739 5.432 9.124 1.00 75.53 H new ATOM 0 HA GLU A 10 -5.733 3.370 11.007 1.00 21.25 H new ATOM 0 HB2 GLU A 10 -5.128 3.120 8.035 1.00 64.01 H new ATOM 0 HB3 GLU A 10 -5.690 1.831 9.081 1.00 64.01 H new ATOM 0 HG2 GLU A 10 -7.820 2.413 8.730 1.00 33.34 H new ATOM 0 HG3 GLU A 10 -7.516 4.030 9.333 1.00 33.34 H new ATOM 173 N GLU A 11 -2.776 4.056 9.922 1.00 22.11 N ATOM 174 CA GLU A 11 -1.355 3.762 10.069 1.00 13.32 C ATOM 175 C GLU A 11 -0.910 2.711 9.056 1.00 53.41 C ATOM 176 O GLU A 11 -0.059 2.974 8.206 1.00 41.33 O ATOM 177 CB GLU A 11 -1.055 3.276 11.488 1.00 23.05 C ATOM 178 CG GLU A 11 0.162 3.938 12.114 1.00 35.53 C ATOM 179 CD GLU A 11 -0.194 4.800 13.310 1.00 42.23 C ATOM 180 OE1 GLU A 11 -1.324 5.329 13.347 1.00 43.13 O ATOM 181 OE2 GLU A 11 0.660 4.944 14.211 1.00 44.31 O ATOM 0 H GLU A 11 -2.979 4.955 9.484 1.00 22.11 H new ATOM 0 HA GLU A 11 -0.799 4.681 9.883 1.00 13.32 H new ATOM 0 HB2 GLU A 11 -1.924 3.463 12.118 1.00 23.05 H new ATOM 0 HB3 GLU A 11 -0.901 2.197 11.469 1.00 23.05 H new ATOM 0 HG2 GLU A 11 0.871 3.169 12.423 1.00 35.53 H new ATOM 0 HG3 GLU A 11 0.663 4.551 11.365 1.00 35.53 H new