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=-0.58) USER MOD Single : A 6 GLN :FLIP amide:sc= -3.51! C(o=-4.1!,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.132 3.175 7.963 1.00 74.34 N ATOM 40 CA GLN A 3 2.880 4.600 8.130 1.00 5.12 C ATOM 41 C GLN A 3 2.260 5.195 6.869 1.00 72.12 C ATOM 42 O GLN A 3 2.426 6.381 6.584 1.00 21.44 O ATOM 43 CB GLN A 3 4.180 5.334 8.468 1.00 53.02 C ATOM 44 CG GLN A 3 4.608 5.175 9.917 1.00 34.51 C ATOM 45 CD GLN A 3 5.925 5.864 10.216 1.00 11.43 C ATOM 46 OE1 GLN A 3 6.828 5.888 9.380 1.00 64.25 O ATOM 47 NE2 GLN A 3 6.041 6.429 11.412 1.00 34.11 N ATOM 0 HA GLN A 3 2.176 4.724 8.953 1.00 5.12 H new ATOM 0 HB2 GLN A 3 4.975 4.965 7.820 1.00 53.02 H new ATOM 0 HB3 GLN A 3 4.057 6.394 8.248 1.00 53.02 H new ATOM 0 HG2 GLN A 3 3.834 5.582 10.567 1.00 34.51 H new ATOM 0 HG3 GLN A 3 4.696 4.114 10.151 1.00 34.51 H new ATOM 0 HE21 GLN A 3 5.266 6.385 12.074 1.00 34.11 H new ATOM 0 HE22 GLN A 3 6.905 6.907 11.668 1.00 34.11 H new ATOM 54 N ARG A 4 1.547 4.363 6.118 1.00 54.44 N ATOM 55 CA ARG A 4 0.904 4.806 4.887 1.00 10.44 C ATOM 56 C ARG A 4 -0.511 5.306 5.162 1.00 54.30 C ATOM 57 O ARG A 4 -0.936 6.326 4.620 1.00 64.44 O ATOM 58 CB ARG A 4 0.865 3.665 3.868 1.00 12.22 C ATOM 59 CG ARG A 4 1.930 3.775 2.789 1.00 12.43 C ATOM 60 CD ARG A 4 1.477 3.123 1.491 1.00 71.44 C ATOM 61 NE ARG A 4 0.949 4.100 0.543 1.00 71.42 N ATOM 62 CZ ARG A 4 0.740 3.839 -0.742 1.00 54.13 C ATOM 63 NH1 ARG A 4 1.013 2.636 -1.230 1.00 51.11 N ATOM 64 NH2 ARG A 4 0.256 4.780 -1.542 1.00 31.04 N ATOM 0 H ARG A 4 1.400 3.378 6.340 1.00 54.44 H new ATOM 0 HA ARG A 4 1.488 5.630 4.477 1.00 10.44 H new ATOM 0 HB2 ARG A 4 0.987 2.717 4.392 1.00 12.22 H new ATOM 0 HB3 ARG A 4 -0.117 3.644 3.396 1.00 12.22 H new ATOM 0 HG2 ARG A 4 2.160 4.825 2.609 1.00 12.43 H new ATOM 0 HG3 ARG A 4 2.849 3.302 3.134 1.00 12.43 H new ATOM 0 HD2 ARG A 4 2.316 2.596 1.038 1.00 71.44 H new ATOM 0 HD3 ARG A 4 0.712 2.378 1.708 1.00 71.44 H new ATOM 0 HE ARG A 4 0.729 5.035 0.887 1.00 71.42 H new ATOM 0 HH11 ARG A 4 1.384 1.909 -0.618 1.00 51.11 H new ATOM 0 HH12 ARG A 4 0.852 2.438 -2.217 1.00 51.11 H new ATOM 0 HH21 ARG A 4 0.044 5.706 -1.170 1.00 31.04 H new ATOM 0 HH22 ARG A 4 0.096 4.578 -2.529 1.00 31.04 H new ATOM 75 N ARG A 5 -1.237 4.579 6.006 1.00 44.40 N ATOM 76 CA ARG A 5 -2.603 4.947 6.350 1.00 20.34 C ATOM 77 C ARG A 5 -2.633 5.817 7.604 1.00 65.21 C ATOM 78 O ARG A 5 -3.684 6.320 7.997 1.00 15.11 O ATOM 79 CB ARG A 5 -3.454 3.694 6.567 1.00 44.02 C ATOM 80 CG ARG A 5 -4.341 3.347 5.383 1.00 62.10 C ATOM 81 CD ARG A 5 -4.348 1.851 5.111 1.00 21.15 C ATOM 82 NE ARG A 5 -3.006 1.335 4.860 1.00 52.23 N ATOM 83 CZ ARG A 5 -2.404 1.397 3.677 1.00 62.35 C ATOM 84 NH1 ARG A 5 -3.021 1.952 2.644 1.00 12.41 N ATOM 85 NH2 ARG A 5 -1.181 0.904 3.528 1.00 4.43 N ATOM 0 H ARG A 5 -0.900 3.732 6.463 1.00 44.40 H new ATOM 0 HA ARG A 5 -3.017 5.520 5.520 1.00 20.34 H new ATOM 0 HB2 ARG A 5 -2.796 2.850 6.777 1.00 44.02 H new ATOM 0 HB3 ARG A 5 -4.079 3.838 7.448 1.00 44.02 H new ATOM 0 HG2 ARG A 5 -5.358 3.687 5.577 1.00 62.10 H new ATOM 0 HG3 ARG A 5 -3.991 3.877 4.497 1.00 62.10 H new ATOM 0 HD2 ARG A 5 -4.783 1.330 5.963 1.00 21.15 H new ATOM 0 HD3 ARG A 5 -4.984 1.642 4.251 1.00 21.15 H new ATOM 0 HE ARG A 5 -2.503 0.903 5.635 1.00 52.23 H new ATOM 0 HH11 ARG A 5 -3.961 2.333 2.756 1.00 12.41 H new ATOM 0 HH12 ARG A 5 -2.556 1.998 1.737 1.00 12.41 H new ATOM 0 HH21 ARG A 5 -0.703 0.477 4.322 1.00 4.43 H new ATOM 0 HH22 ARG A 5 -0.719 0.952 2.620 1.00 4.43 H new ATOM 96 N GLN A 6 -1.471 5.989 8.226 1.00 43.24 N ATOM 97 CA GLN A 6 -1.363 6.796 9.435 1.00 21.22 C ATOM 98 C GLN A 6 -1.877 8.211 9.191 1.00 31.31 C ATOM 99 O GLN A 6 -2.279 8.906 10.126 1.00 41.45 O ATOM 100 CB GLN A 6 0.088 6.843 9.915 1.00 25.01 C ATOM 101 CG GLN A 6 1.047 7.440 8.896 1.00 34.52 C ATOM 102 CD GLN A 6 1.245 8.931 9.086 1.00 40.00 C ATOM 103 OE1 GLN A 6 2.270 9.479 8.443 1.00 4.52 O flip ATOM 104 NE2 GLN A 6 0.484 9.585 9.802 1.00 72.33 N flip ATOM 0 H GLN A 6 -0.591 5.580 7.912 1.00 43.24 H new ATOM 0 HA GLN A 6 -1.978 6.333 10.207 1.00 21.22 H new ATOM 0 HB2 GLN A 6 0.139 7.426 10.835 1.00 25.01 H new ATOM 0 HB3 GLN A 6 0.414 5.832 10.160 1.00 25.01 H new ATOM 0 HG2 GLN A 6 2.011 6.937 8.971 1.00 34.52 H new ATOM 0 HG3 GLN A 6 0.667 7.253 7.892 1.00 34.52 H new ATOM 0 HE21 GLN A 6 -0.291 9.123 10.278 1.00 72.33 H new ATOM 0 HE22 GLN A 6 0.630 10.588 9.919 1.00 72.33 H new ATOM 111 N ARG A 7 -1.863 8.633 7.931 1.00 75.35 N ATOM 112 CA ARG A 7 -2.326 9.965 7.566 1.00 4.21 C ATOM 113 C ARG A 7 -3.849 10.005 7.475 1.00 2.44 C ATOM 114 O ARG A 7 -4.458 11.072 7.557 1.00 64.25 O ATOM 115 CB ARG A 7 -1.713 10.393 6.231 1.00 30.41 C ATOM 116 CG ARG A 7 -0.329 11.009 6.366 1.00 34.32 C ATOM 117 CD ARG A 7 0.566 10.628 5.196 1.00 34.31 C ATOM 118 NE ARG A 7 1.912 10.269 5.633 1.00 51.55 N ATOM 119 CZ ARG A 7 2.972 10.282 4.832 1.00 62.51 C ATOM 120 NH1 ARG A 7 2.843 10.638 3.562 1.00 15.32 N ATOM 121 NH2 ARG A 7 4.165 9.942 5.302 1.00 73.41 N ATOM 0 H ARG A 7 -1.536 8.071 7.146 1.00 75.35 H new ATOM 0 HA ARG A 7 -2.007 10.659 8.344 1.00 4.21 H new ATOM 0 HB2 ARG A 7 -1.653 9.526 5.574 1.00 30.41 H new ATOM 0 HB3 ARG A 7 -2.376 11.112 5.750 1.00 30.41 H new ATOM 0 HG2 ARG A 7 -0.416 12.094 6.421 1.00 34.32 H new ATOM 0 HG3 ARG A 7 0.128 10.678 7.298 1.00 34.32 H new ATOM 0 HD2 ARG A 7 0.123 9.789 4.659 1.00 34.31 H new ATOM 0 HD3 ARG A 7 0.622 11.461 4.496 1.00 34.31 H new ATOM 0 HE ARG A 7 2.046 9.993 6.606 1.00 51.55 H new ATOM 0 HH11 ARG A 7 1.928 10.903 3.197 1.00 15.32 H new ATOM 0 HH12 ARG A 7 3.659 10.647 2.950 1.00 15.32 H new ATOM 0 HH21 ARG A 7 4.269 9.670 6.280 1.00 73.41 H new ATOM 0 HH22 ARG A 7 4.978 9.952 4.686 1.00 73.41 H new ATOM 132 N ARG A 8 -4.458 8.837 7.302 1.00 44.12 N ATOM 133 CA ARG A 8 -5.908 8.739 7.197 1.00 32.31 C ATOM 134 C ARG A 8 -6.529 8.408 8.551 1.00 61.41 C ATOM 135 O ARG A 8 -7.608 8.895 8.887 1.00 52.31 O ATOM 136 CB ARG A 8 -6.296 7.672 6.172 1.00 40.15 C ATOM 137 CG ARG A 8 -6.526 8.226 4.775 1.00 50.44 C ATOM 138 CD ARG A 8 -5.723 7.461 3.734 1.00 72.10 C ATOM 139 NE ARG A 8 -5.292 8.322 2.636 1.00 20.22 N ATOM 140 CZ ARG A 8 -4.615 7.883 1.579 1.00 72.44 C ATOM 141 NH1 ARG A 8 -4.295 6.600 1.481 1.00 24.14 N ATOM 142 NH2 ARG A 8 -4.258 8.728 0.621 1.00 12.40 N ATOM 0 H ARG A 8 -3.969 7.945 7.232 1.00 44.12 H new ATOM 0 HA ARG A 8 -6.290 9.705 6.867 1.00 32.31 H new ATOM 0 HB2 ARG A 8 -5.510 6.918 6.130 1.00 40.15 H new ATOM 0 HB3 ARG A 8 -7.203 7.169 6.508 1.00 40.15 H new ATOM 0 HG2 ARG A 8 -7.587 8.171 4.531 1.00 50.44 H new ATOM 0 HG3 ARG A 8 -6.247 9.279 4.749 1.00 50.44 H new ATOM 0 HD2 ARG A 8 -4.850 7.012 4.207 1.00 72.10 H new ATOM 0 HD3 ARG A 8 -6.327 6.644 3.339 1.00 72.10 H new ATOM 0 HE ARG A 8 -5.523 9.314 2.682 1.00 20.22 H new ATOM 0 HH11 ARG A 8 -4.568 5.949 2.217 1.00 24.14 H new ATOM 0 HH12 ARG A 8 -3.776 6.264 0.670 1.00 24.14 H new ATOM 0 HH21 ARG A 8 -4.503 9.715 0.695 1.00 12.40 H new ATOM 0 HH22 ARG A 8 -3.739 8.390 -0.189 1.00 12.40 H new ATOM 153 N GLY A 9 -5.841 7.575 9.325 1.00 64.44 N ATOM 154 CA GLY A 9 -6.340 7.193 10.634 1.00 10.35 C ATOM 155 C GLY A 9 -6.453 5.690 10.794 1.00 54.23 C ATOM 156 O GLY A 9 -7.101 5.205 11.722 1.00 4.43 O ATOM 0 H GLY A 9 -4.946 7.157 9.069 1.00 64.44 H new ATOM 0 HA2 GLY A 9 -5.676 7.588 11.402 1.00 10.35 H new ATOM 0 HA3 GLY A 9 -7.318 7.647 10.794 1.00 10.35 H new ATOM 160 N GLU A 10 -5.822 4.950 9.888 1.00 2.24 N ATOM 161 CA GLU A 10 -5.857 3.493 9.932 1.00 35.33 C ATOM 162 C GLU A 10 -4.460 2.920 10.149 1.00 22.34 C ATOM 163 O GLU A 10 -4.305 1.802 10.636 1.00 53.54 O ATOM 164 CB GLU A 10 -6.454 2.935 8.638 1.00 34.11 C ATOM 165 CG GLU A 10 -7.973 2.974 8.602 1.00 52.42 C ATOM 166 CD GLU A 10 -8.556 2.025 7.572 1.00 55.03 C ATOM 167 OE1 GLU A 10 -8.347 0.801 7.709 1.00 72.14 O ATOM 168 OE2 GLU A 10 -9.220 2.505 6.631 1.00 21.01 O ATOM 0 H GLU A 10 -5.280 5.336 9.115 1.00 2.24 H new ATOM 0 HA GLU A 10 -6.486 3.197 10.771 1.00 35.33 H new ATOM 0 HB2 GLU A 10 -6.064 3.503 7.793 1.00 34.11 H new ATOM 0 HB3 GLU A 10 -6.122 1.905 8.509 1.00 34.11 H new ATOM 0 HG2 GLU A 10 -8.363 2.719 9.587 1.00 52.42 H new ATOM 0 HG3 GLU A 10 -8.302 3.990 8.382 1.00 52.42 H new ATOM 173 N GLU A 11 -3.445 3.698 9.782 1.00 0.11 N ATOM 174 CA GLU A 11 -2.060 3.267 9.935 1.00 21.45 C ATOM 175 C GLU A 11 -1.700 2.216 8.891 1.00 42.25 C ATOM 176 O GLU A 11 -0.821 2.430 8.056 1.00 71.14 O ATOM 177 CB GLU A 11 -1.829 2.709 11.340 1.00 55.04 C ATOM 178 CG GLU A 11 -0.393 2.843 11.820 1.00 33.04 C ATOM 179 CD GLU A 11 -0.138 2.094 13.114 1.00 13.51 C ATOM 180 OE1 GLU A 11 -0.026 0.851 13.067 1.00 71.54 O ATOM 181 OE2 GLU A 11 -0.049 2.752 14.172 1.00 12.13 O ATOM 0 H GLU A 11 -3.556 4.628 9.378 1.00 0.11 H new ATOM 0 HA GLU A 11 -1.417 4.135 9.787 1.00 21.45 H new ATOM 0 HB2 GLU A 11 -2.487 3.225 12.039 1.00 55.04 H new ATOM 0 HB3 GLU A 11 -2.111 1.656 11.355 1.00 55.04 H new ATOM 0 HG2 GLU A 11 0.280 2.468 11.049 1.00 33.04 H new ATOM 0 HG3 GLU A 11 -0.159 3.898 11.963 1.00 33.04 H new