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 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.0486 X(o=-0.049,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 2.751 2.866 7.804 1.00 73.22 N ATOM 40 CA GLN A 3 2.633 4.305 8.010 1.00 35.23 C ATOM 41 C GLN A 3 2.165 5.000 6.736 1.00 2.12 C ATOM 42 O GLN A 3 2.406 6.192 6.543 1.00 65.14 O ATOM 43 CB GLN A 3 3.973 4.888 8.461 1.00 31.30 C ATOM 44 CG GLN A 3 4.188 4.825 9.964 1.00 43.43 C ATOM 45 CD GLN A 3 5.641 5.021 10.355 1.00 1.05 C ATOM 46 OE1 GLN A 3 6.317 4.079 10.767 1.00 42.04 O ATOM 47 NE2 GLN A 3 6.127 6.249 10.225 1.00 25.12 N ATOM 0 HA GLN A 3 1.890 4.476 8.789 1.00 35.23 H new ATOM 0 HB2 GLN A 3 4.780 4.350 7.964 1.00 31.30 H new ATOM 0 HB3 GLN A 3 4.036 5.927 8.136 1.00 31.30 H new ATOM 0 HG2 GLN A 3 3.580 5.590 10.447 1.00 43.43 H new ATOM 0 HG3 GLN A 3 3.842 3.861 10.337 1.00 43.43 H new ATOM 0 HE21 GLN A 3 5.530 7.000 9.879 1.00 25.12 H new ATOM 0 HE22 GLN A 3 7.098 6.442 10.471 1.00 25.12 H new ATOM 54 N ARG A 4 1.496 4.248 5.869 1.00 53.30 N ATOM 55 CA ARG A 4 0.995 4.793 4.612 1.00 41.42 C ATOM 56 C ARG A 4 -0.416 5.347 4.782 1.00 73.22 C ATOM 57 O ARG A 4 -0.769 6.368 4.191 1.00 43.45 O ATOM 58 CB ARG A 4 1.004 3.715 3.525 1.00 74.15 C ATOM 59 CG ARG A 4 2.148 3.858 2.535 1.00 72.15 C ATOM 60 CD ARG A 4 1.793 3.258 1.184 1.00 54.51 C ATOM 61 NE ARG A 4 2.937 3.236 0.276 1.00 55.14 N ATOM 62 CZ ARG A 4 3.342 4.292 -0.420 1.00 4.11 C ATOM 63 NH1 ARG A 4 2.700 5.447 -0.313 1.00 64.50 N ATOM 64 NH2 ARG A 4 4.392 4.194 -1.225 1.00 41.21 N ATOM 0 H ARG A 4 1.288 3.260 6.013 1.00 53.30 H new ATOM 0 HA ARG A 4 1.652 5.609 4.312 1.00 41.42 H new ATOM 0 HB2 ARG A 4 1.064 2.735 3.998 1.00 74.15 H new ATOM 0 HB3 ARG A 4 0.059 3.750 2.983 1.00 74.15 H new ATOM 0 HG2 ARG A 4 2.395 4.913 2.412 1.00 72.15 H new ATOM 0 HG3 ARG A 4 3.037 3.366 2.931 1.00 72.15 H new ATOM 0 HD2 ARG A 4 1.423 2.243 1.325 1.00 54.51 H new ATOM 0 HD3 ARG A 4 0.984 3.833 0.734 1.00 54.51 H new ATOM 0 HE ARG A 4 3.453 2.362 0.171 1.00 55.14 H new ATOM 0 HH11 ARG A 4 1.893 5.526 0.305 1.00 64.50 H new ATOM 0 HH12 ARG A 4 3.014 6.256 -0.849 1.00 64.50 H new ATOM 0 HH21 ARG A 4 4.889 3.307 -1.310 1.00 41.21 H new ATOM 0 HH22 ARG A 4 4.702 5.005 -1.759 1.00 41.21 H new ATOM 75 N ARG A 5 -1.219 4.667 5.595 1.00 55.41 N ATOM 76 CA ARG A 5 -2.592 5.090 5.841 1.00 74.13 C ATOM 77 C ARG A 5 -2.672 5.981 7.077 1.00 71.32 C ATOM 78 O ARG A 5 -3.728 6.530 7.391 1.00 54.15 O ATOM 79 CB ARG A 5 -3.500 3.872 6.018 1.00 40.45 C ATOM 80 CG ARG A 5 -3.516 2.945 4.814 1.00 52.53 C ATOM 81 CD ARG A 5 -4.631 3.307 3.847 1.00 4.14 C ATOM 82 NE ARG A 5 -5.947 2.947 4.367 1.00 2.41 N ATOM 83 CZ ARG A 5 -6.476 1.735 4.250 1.00 35.41 C ATOM 84 NH1 ARG A 5 -5.807 0.771 3.634 1.00 65.33 N ATOM 85 NH2 ARG A 5 -7.680 1.484 4.750 1.00 32.23 N ATOM 0 H ARG A 5 -0.942 3.822 6.094 1.00 55.41 H new ATOM 0 HA ARG A 5 -2.929 5.663 4.978 1.00 74.13 H new ATOM 0 HB2 ARG A 5 -3.174 3.311 6.894 1.00 40.45 H new ATOM 0 HB3 ARG A 5 -4.516 4.213 6.217 1.00 40.45 H new ATOM 0 HG2 ARG A 5 -2.556 2.998 4.300 1.00 52.53 H new ATOM 0 HG3 ARG A 5 -3.643 1.915 5.148 1.00 52.53 H new ATOM 0 HD2 ARG A 5 -4.602 4.378 3.645 1.00 4.14 H new ATOM 0 HD3 ARG A 5 -4.466 2.799 2.897 1.00 4.14 H new ATOM 0 HE ARG A 5 -6.489 3.666 4.846 1.00 2.41 H new ATOM 0 HH11 ARG A 5 -4.882 0.959 3.248 1.00 65.33 H new ATOM 0 HH12 ARG A 5 -6.217 -0.159 3.546 1.00 65.33 H new ATOM 0 HH21 ARG A 5 -8.199 2.223 5.224 1.00 32.23 H new ATOM 0 HH22 ARG A 5 -8.086 0.553 4.660 1.00 32.23 H new ATOM 96 N GLN A 6 -1.549 6.120 7.774 1.00 70.14 N ATOM 97 CA GLN A 6 -1.493 6.943 8.977 1.00 14.53 C ATOM 98 C GLN A 6 -1.961 8.364 8.686 1.00 34.05 C ATOM 99 O GLN A 6 -2.546 9.024 9.545 1.00 23.10 O ATOM 100 CB GLN A 6 -0.071 6.967 9.539 1.00 1.43 C ATOM 101 CG GLN A 6 0.059 6.296 10.897 1.00 11.54 C ATOM 102 CD GLN A 6 0.984 7.047 11.833 1.00 21.22 C ATOM 103 OE1 GLN A 6 0.891 8.268 11.967 1.00 45.12 O ATOM 104 NE2 GLN A 6 1.883 6.321 12.488 1.00 30.15 N ATOM 0 H GLN A 6 -0.666 5.674 7.527 1.00 70.14 H new ATOM 0 HA GLN A 6 -2.161 6.504 9.718 1.00 14.53 H new ATOM 0 HB2 GLN A 6 0.598 6.473 8.834 1.00 1.43 H new ATOM 0 HB3 GLN A 6 0.261 8.002 9.621 1.00 1.43 H new ATOM 0 HG2 GLN A 6 -0.927 6.216 11.354 1.00 11.54 H new ATOM 0 HG3 GLN A 6 0.431 5.280 10.762 1.00 11.54 H new ATOM 0 HE21 GLN A 6 1.925 5.312 12.347 1.00 30.15 H new ATOM 0 HE22 GLN A 6 2.532 6.773 13.133 1.00 30.15 H new ATOM 111 N ARG A 7 -1.701 8.831 7.468 1.00 52.15 N ATOM 112 CA ARG A 7 -2.094 10.174 7.063 1.00 60.45 C ATOM 113 C ARG A 7 -3.612 10.283 6.939 1.00 45.24 C ATOM 114 O ARG A 7 -4.173 11.376 7.005 1.00 0.53 O ATOM 115 CB ARG A 7 -1.435 10.544 5.734 1.00 52.23 C ATOM 116 CG ARG A 7 -0.030 11.105 5.885 1.00 53.21 C ATOM 117 CD ARG A 7 0.889 10.611 4.779 1.00 22.01 C ATOM 118 NE ARG A 7 2.169 10.141 5.299 1.00 63.01 N ATOM 119 CZ ARG A 7 3.177 10.949 5.610 1.00 22.20 C ATOM 120 NH1 ARG A 7 3.054 12.260 5.454 1.00 0.34 N ATOM 121 NH2 ARG A 7 4.312 10.446 6.079 1.00 53.24 N ATOM 0 H ARG A 7 -1.219 8.297 6.745 1.00 52.15 H new ATOM 0 HA ARG A 7 -1.759 10.870 7.832 1.00 60.45 H new ATOM 0 HB2 ARG A 7 -1.397 9.659 5.098 1.00 52.23 H new ATOM 0 HB3 ARG A 7 -2.057 11.278 5.222 1.00 52.23 H new ATOM 0 HG2 ARG A 7 -0.068 12.194 5.868 1.00 53.21 H new ATOM 0 HG3 ARG A 7 0.377 10.815 6.854 1.00 53.21 H new ATOM 0 HD2 ARG A 7 0.400 9.803 4.236 1.00 22.01 H new ATOM 0 HD3 ARG A 7 1.062 11.416 4.065 1.00 22.01 H new ATOM 0 HE ARG A 7 2.297 9.138 5.431 1.00 63.01 H new ATOM 0 HH11 ARG A 7 2.183 12.651 5.094 1.00 0.34 H new ATOM 0 HH12 ARG A 7 3.830 12.877 5.694 1.00 0.34 H new ATOM 0 HH21 ARG A 7 4.411 9.438 6.201 1.00 53.24 H new ATOM 0 HH22 ARG A 7 5.085 11.067 6.317 1.00 53.24 H new ATOM 132 N ARG A 8 -4.268 9.141 6.759 1.00 72.22 N ATOM 133 CA ARG A 8 -5.719 9.107 6.624 1.00 3.24 C ATOM 134 C ARG A 8 -6.383 8.805 7.963 1.00 54.13 C ATOM 135 O ARG A 8 -7.473 9.296 8.252 1.00 73.40 O ATOM 136 CB ARG A 8 -6.132 8.058 5.588 1.00 25.40 C ATOM 137 CG ARG A 8 -6.203 8.599 4.169 1.00 62.24 C ATOM 138 CD ARG A 8 -5.467 7.696 3.192 1.00 22.41 C ATOM 139 NE ARG A 8 -5.132 8.391 1.952 1.00 15.40 N ATOM 140 CZ ARG A 8 -4.328 7.887 1.022 1.00 25.00 C ATOM 141 NH1 ARG A 8 -3.778 6.693 1.192 1.00 10.15 N ATOM 142 NH2 ARG A 8 -4.070 8.580 -0.081 1.00 32.41 N ATOM 0 H ARG A 8 -3.818 8.228 6.703 1.00 72.22 H new ATOM 0 HA ARG A 8 -6.051 10.089 6.288 1.00 3.24 H new ATOM 0 HB2 ARG A 8 -5.422 7.231 5.618 1.00 25.40 H new ATOM 0 HB3 ARG A 8 -7.106 7.652 5.862 1.00 25.40 H new ATOM 0 HG2 ARG A 8 -7.246 8.692 3.866 1.00 62.24 H new ATOM 0 HG3 ARG A 8 -5.771 9.599 4.138 1.00 62.24 H new ATOM 0 HD2 ARG A 8 -4.554 7.325 3.658 1.00 22.41 H new ATOM 0 HD3 ARG A 8 -6.085 6.827 2.965 1.00 22.41 H new ATOM 0 HE ARG A 8 -5.537 9.313 1.791 1.00 15.40 H new ATOM 0 HH11 ARG A 8 -3.972 6.158 2.039 1.00 10.15 H new ATOM 0 HH12 ARG A 8 -3.161 6.309 0.476 1.00 10.15 H new ATOM 0 HH21 ARG A 8 -4.489 9.500 -0.215 1.00 32.41 H new ATOM 0 HH22 ARG A 8 -3.453 8.192 -0.794 1.00 32.41 H new ATOM 153 N GLY A 9 -5.718 7.990 8.777 1.00 21.44 N ATOM 154 CA GLY A 9 -6.260 7.635 10.075 1.00 64.13 C ATOM 155 C GLY A 9 -6.427 6.137 10.244 1.00 24.22 C ATOM 156 O GLY A 9 -7.155 5.684 11.126 1.00 74.22 O ATOM 0 H GLY A 9 -4.814 7.570 8.560 1.00 21.44 H new ATOM 0 HA2 GLY A 9 -5.602 8.014 10.856 1.00 64.13 H new ATOM 0 HA3 GLY A 9 -7.226 8.122 10.208 1.00 64.13 H new ATOM 160 N GLU A 10 -5.752 5.369 9.395 1.00 30.43 N ATOM 161 CA GLU A 10 -5.833 3.914 9.454 1.00 21.32 C ATOM 162 C GLU A 10 -4.462 3.305 9.736 1.00 72.44 C ATOM 163 O GLU A 10 -4.361 2.164 10.187 1.00 20.11 O ATOM 164 CB GLU A 10 -6.389 3.359 8.141 1.00 60.21 C ATOM 165 CG GLU A 10 -7.897 3.170 8.151 1.00 31.15 C ATOM 166 CD GLU A 10 -8.306 1.728 7.918 1.00 61.44 C ATOM 167 OE1 GLU A 10 -7.574 0.823 8.372 1.00 21.42 O ATOM 168 OE2 GLU A 10 -9.357 1.506 7.283 1.00 14.03 O ATOM 0 H GLU A 10 -5.144 5.729 8.659 1.00 30.43 H new ATOM 0 HA GLU A 10 -6.506 3.645 10.268 1.00 21.32 H new ATOM 0 HB2 GLU A 10 -6.121 4.034 7.328 1.00 60.21 H new ATOM 0 HB3 GLU A 10 -5.913 2.402 7.930 1.00 60.21 H new ATOM 0 HG2 GLU A 10 -8.295 3.507 9.108 1.00 31.15 H new ATOM 0 HG3 GLU A 10 -8.343 3.799 7.381 1.00 31.15 H new ATOM 173 N GLU A 11 -3.413 4.074 9.467 1.00 42.34 N ATOM 174 CA GLU A 11 -2.049 3.609 9.691 1.00 51.45 C ATOM 175 C GLU A 11 -1.639 2.591 8.630 1.00 13.03 C ATOM 176 O GLU A 11 -0.703 2.820 7.863 1.00 74.35 O ATOM 177 CB GLU A 11 -1.919 2.989 11.084 1.00 74.10 C ATOM 178 CG GLU A 11 -0.508 3.037 11.643 1.00 52.42 C ATOM 179 CD GLU A 11 -0.178 1.829 12.500 1.00 12.23 C ATOM 180 OE1 GLU A 11 -0.628 0.716 12.154 1.00 64.34 O ATOM 181 OE2 GLU A 11 0.530 1.997 13.514 1.00 45.03 O ATOM 0 H GLU A 11 -3.481 5.021 9.094 1.00 42.34 H new ATOM 0 HA GLU A 11 -1.384 4.470 9.621 1.00 51.45 H new ATOM 0 HB2 GLU A 11 -2.589 3.510 11.768 1.00 74.10 H new ATOM 0 HB3 GLU A 11 -2.249 1.951 11.043 1.00 74.10 H new ATOM 0 HG2 GLU A 11 0.203 3.099 10.819 1.00 52.42 H new ATOM 0 HG3 GLU A 11 -0.387 3.943 12.237 1.00 52.42 H new