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= -0.0612 X(o=-0.061,f=0) USER MOD Single : A 6 GLN : amide:sc= -2.24 K(o=-2.2,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 2.857 2.699 8.090 1.00 20.42 N ATOM 40 CA GLN A 3 2.725 4.147 8.204 1.00 40.34 C ATOM 41 C GLN A 3 2.190 4.748 6.908 1.00 64.52 C ATOM 42 O GLN A 3 2.434 5.917 6.608 1.00 44.12 O ATOM 43 CB GLN A 3 4.074 4.778 8.554 1.00 13.42 C ATOM 44 CG GLN A 3 4.501 4.539 9.994 1.00 35.21 C ATOM 45 CD GLN A 3 5.594 5.490 10.443 1.00 32.10 C ATOM 46 OE1 GLN A 3 6.689 5.065 10.814 1.00 53.33 O ATOM 47 NE2 GLN A 3 5.302 6.785 10.411 1.00 11.43 N ATOM 0 HA GLN A 3 2.015 4.360 9.003 1.00 40.34 H new ATOM 0 HB2 GLN A 3 4.837 4.378 7.886 1.00 13.42 H new ATOM 0 HB3 GLN A 3 4.022 5.851 8.372 1.00 13.42 H new ATOM 0 HG2 GLN A 3 3.637 4.650 10.649 1.00 35.21 H new ATOM 0 HG3 GLN A 3 4.852 3.512 10.100 1.00 35.21 H new ATOM 0 HE21 GLN A 3 4.382 7.093 10.096 1.00 11.43 H new ATOM 0 HE22 GLN A 3 5.998 7.472 10.701 1.00 11.43 H new ATOM 54 N ARG A 4 1.462 3.942 6.144 1.00 42.24 N ATOM 55 CA ARG A 4 0.894 4.394 4.880 1.00 43.13 C ATOM 56 C ARG A 4 -0.502 4.975 5.087 1.00 70.33 C ATOM 57 O ARG A 4 -0.861 5.986 4.481 1.00 3.33 O ATOM 58 CB ARG A 4 0.831 3.236 3.881 1.00 31.43 C ATOM 59 CG ARG A 4 1.948 3.262 2.849 1.00 4.11 C ATOM 60 CD ARG A 4 1.502 2.648 1.531 1.00 61.53 C ATOM 61 NE ARG A 4 2.519 2.787 0.492 1.00 23.43 N ATOM 62 CZ ARG A 4 2.752 3.919 -0.163 1.00 65.44 C ATOM 63 NH1 ARG A 4 2.045 5.006 0.114 1.00 51.22 N ATOM 64 NH2 ARG A 4 3.696 3.966 -1.095 1.00 43.55 N ATOM 0 H ARG A 4 1.251 2.972 6.378 1.00 42.24 H new ATOM 0 HA ARG A 4 1.540 5.176 4.481 1.00 43.13 H new ATOM 0 HB2 ARG A 4 0.873 2.293 4.427 1.00 31.43 H new ATOM 0 HB3 ARG A 4 -0.129 3.263 3.366 1.00 31.43 H new ATOM 0 HG2 ARG A 4 2.268 4.291 2.683 1.00 4.11 H new ATOM 0 HG3 ARG A 4 2.811 2.718 3.232 1.00 4.11 H new ATOM 0 HD2 ARG A 4 1.278 1.592 1.680 1.00 61.53 H new ATOM 0 HD3 ARG A 4 0.579 3.126 1.202 1.00 61.53 H new ATOM 0 HE ARG A 4 3.082 1.970 0.256 1.00 23.43 H new ATOM 0 HH11 ARG A 4 1.321 4.974 0.831 1.00 51.22 H new ATOM 0 HH12 ARG A 4 2.226 5.874 -0.390 1.00 51.22 H new ATOM 0 HH21 ARG A 4 4.243 3.132 -1.309 1.00 43.55 H new ATOM 0 HH22 ARG A 4 3.874 4.836 -1.597 1.00 43.55 H new ATOM 75 N ARG A 5 -1.284 4.331 5.948 1.00 34.14 N ATOM 76 CA ARG A 5 -2.640 4.783 6.234 1.00 34.13 C ATOM 77 C ARG A 5 -2.662 5.701 7.452 1.00 22.53 C ATOM 78 O ARG A 5 -3.697 6.272 7.793 1.00 41.22 O ATOM 79 CB ARG A 5 -3.561 3.585 6.469 1.00 14.32 C ATOM 80 CG ARG A 5 -4.437 3.246 5.273 1.00 11.24 C ATOM 81 CD ARG A 5 -4.528 1.743 5.058 1.00 4.22 C ATOM 82 NE ARG A 5 -3.214 1.135 4.871 1.00 63.43 N ATOM 83 CZ ARG A 5 -2.575 1.112 3.707 1.00 11.40 C ATOM 84 NH1 ARG A 5 -3.126 1.659 2.633 1.00 62.32 N ATOM 85 NH2 ARG A 5 -1.381 0.540 3.616 1.00 0.42 N ATOM 0 H ARG A 5 -1.001 3.495 6.459 1.00 34.14 H new ATOM 0 HA ARG A 5 -2.998 5.344 5.371 1.00 34.13 H new ATOM 0 HB2 ARG A 5 -2.955 2.715 6.723 1.00 14.32 H new ATOM 0 HB3 ARG A 5 -4.198 3.791 7.329 1.00 14.32 H new ATOM 0 HG2 ARG A 5 -5.436 3.654 5.425 1.00 11.24 H new ATOM 0 HG3 ARG A 5 -4.032 3.719 4.378 1.00 11.24 H new ATOM 0 HD2 ARG A 5 -5.021 1.284 5.915 1.00 4.22 H new ATOM 0 HD3 ARG A 5 -5.149 1.539 4.186 1.00 4.22 H new ATOM 0 HE ARG A 5 -2.762 0.705 5.678 1.00 63.43 H new ATOM 0 HH11 ARG A 5 -4.044 2.099 2.699 1.00 62.32 H new ATOM 0 HH12 ARG A 5 -2.632 1.640 1.741 1.00 62.32 H new ATOM 0 HH21 ARG A 5 -0.954 0.118 4.440 1.00 0.42 H new ATOM 0 HH22 ARG A 5 -0.891 0.523 2.722 1.00 0.42 H new ATOM 96 N GLN A 6 -1.511 5.838 8.104 1.00 52.41 N ATOM 97 CA GLN A 6 -1.399 6.686 9.285 1.00 3.43 C ATOM 98 C GLN A 6 -1.831 8.114 8.973 1.00 14.13 C ATOM 99 O GLN A 6 -2.225 8.863 9.867 1.00 41.13 O ATOM 100 CB GLN A 6 0.038 6.677 9.809 1.00 63.33 C ATOM 101 CG GLN A 6 1.055 7.198 8.807 1.00 72.11 C ATOM 102 CD GLN A 6 1.278 8.693 8.923 1.00 24.04 C ATOM 103 OE1 GLN A 6 0.569 9.382 9.658 1.00 33.33 O ATOM 104 NE2 GLN A 6 2.266 9.203 8.197 1.00 43.13 N ATOM 0 H GLN A 6 -0.644 5.373 7.834 1.00 52.41 H new ATOM 0 HA GLN A 6 -2.061 6.287 10.053 1.00 3.43 H new ATOM 0 HB2 GLN A 6 0.089 7.282 10.714 1.00 63.33 H new ATOM 0 HB3 GLN A 6 0.307 5.659 10.091 1.00 63.33 H new ATOM 0 HG2 GLN A 6 2.003 6.681 8.955 1.00 72.11 H new ATOM 0 HG3 GLN A 6 0.718 6.962 7.798 1.00 72.11 H new ATOM 0 HE21 GLN A 6 2.828 8.595 7.602 1.00 43.13 H new ATOM 0 HE22 GLN A 6 2.463 10.203 8.235 1.00 43.13 H new ATOM 111 N ARG A 7 -1.753 8.485 7.699 1.00 42.15 N ATOM 112 CA ARG A 7 -2.135 9.825 7.269 1.00 64.43 C ATOM 113 C ARG A 7 -3.651 9.946 7.147 1.00 32.31 C ATOM 114 O ARG A 7 -4.200 11.048 7.176 1.00 1.22 O ATOM 115 CB ARG A 7 -1.477 10.161 5.930 1.00 31.45 C ATOM 116 CG ARG A 7 -0.073 10.729 6.067 1.00 63.51 C ATOM 117 CD ARG A 7 0.826 10.273 4.929 1.00 12.50 C ATOM 118 NE ARG A 7 2.170 9.938 5.394 1.00 55.45 N ATOM 119 CZ ARG A 7 3.117 10.843 5.617 1.00 45.51 C ATOM 120 NH1 ARG A 7 2.867 12.130 5.421 1.00 23.35 N ATOM 121 NH2 ARG A 7 4.315 10.461 6.039 1.00 11.35 N ATOM 0 H ARG A 7 -1.429 7.877 6.947 1.00 42.15 H new ATOM 0 HA ARG A 7 -1.791 10.533 8.023 1.00 64.43 H new ATOM 0 HB2 ARG A 7 -1.437 9.260 5.318 1.00 31.45 H new ATOM 0 HB3 ARG A 7 -2.101 10.880 5.399 1.00 31.45 H new ATOM 0 HG2 ARG A 7 -0.120 11.818 6.081 1.00 63.51 H new ATOM 0 HG3 ARG A 7 0.356 10.416 7.019 1.00 63.51 H new ATOM 0 HD2 ARG A 7 0.383 9.403 4.443 1.00 12.50 H new ATOM 0 HD3 ARG A 7 0.888 11.061 4.178 1.00 12.50 H new ATOM 0 HE ARG A 7 2.393 8.956 5.556 1.00 55.45 H new ATOM 0 HH11 ARG A 7 1.946 12.427 5.098 1.00 23.35 H new ATOM 0 HH12 ARG A 7 3.595 12.823 5.593 1.00 23.35 H new ATOM 0 HH21 ARG A 7 4.510 9.472 6.193 1.00 11.35 H new ATOM 0 HH22 ARG A 7 5.041 11.157 6.210 1.00 11.35 H new ATOM 132 N ARG A 8 -4.321 8.806 7.010 1.00 62.44 N ATOM 133 CA ARG A 8 -5.773 8.784 6.882 1.00 53.33 C ATOM 134 C ARG A 8 -6.435 8.543 8.235 1.00 30.32 C ATOM 135 O ARG A 8 -7.491 9.102 8.530 1.00 0.22 O ATOM 136 CB ARG A 8 -6.202 7.701 5.891 1.00 41.33 C ATOM 137 CG ARG A 8 -6.324 8.197 4.460 1.00 73.25 C ATOM 138 CD ARG A 8 -5.592 7.285 3.489 1.00 22.25 C ATOM 139 NE ARG A 8 -5.255 7.968 2.243 1.00 71.32 N ATOM 140 CZ ARG A 8 -4.904 7.336 1.129 1.00 62.44 C ATOM 141 NH1 ARG A 8 -4.846 6.012 1.106 1.00 14.21 N ATOM 142 NH2 ARG A 8 -4.613 8.029 0.036 1.00 14.32 N ATOM 0 H ARG A 8 -3.881 7.886 6.985 1.00 62.44 H new ATOM 0 HA ARG A 8 -6.095 9.756 6.509 1.00 53.33 H new ATOM 0 HB2 ARG A 8 -5.480 6.885 5.923 1.00 41.33 H new ATOM 0 HB3 ARG A 8 -7.161 7.291 6.207 1.00 41.33 H new ATOM 0 HG2 ARG A 8 -7.377 8.255 4.183 1.00 73.25 H new ATOM 0 HG3 ARG A 8 -5.919 9.206 4.388 1.00 73.25 H new ATOM 0 HD2 ARG A 8 -4.680 6.915 3.957 1.00 22.25 H new ATOM 0 HD3 ARG A 8 -6.213 6.416 3.270 1.00 22.25 H new ATOM 0 HE ARG A 8 -5.291 8.987 2.227 1.00 71.32 H new ATOM 0 HH11 ARG A 8 -5.071 5.477 1.945 1.00 14.21 H new ATOM 0 HH12 ARG A 8 -4.576 5.528 0.250 1.00 14.21 H new ATOM 0 HH21 ARG A 8 -4.659 9.048 0.051 1.00 14.32 H new ATOM 0 HH22 ARG A 8 -4.343 7.543 -0.819 1.00 14.32 H new ATOM 153 N GLY A 9 -5.806 7.705 9.054 1.00 4.12 N ATOM 154 CA GLY A 9 -6.349 7.404 10.367 1.00 74.02 C ATOM 155 C GLY A 9 -6.554 5.918 10.582 1.00 53.31 C ATOM 156 O GLY A 9 -7.245 5.508 11.514 1.00 73.32 O ATOM 0 H GLY A 9 -4.931 7.230 8.832 1.00 4.12 H new ATOM 0 HA2 GLY A 9 -5.675 7.789 11.132 1.00 74.02 H new ATOM 0 HA3 GLY A 9 -7.301 7.921 10.490 1.00 74.02 H new ATOM 160 N GLU A 10 -5.955 5.108 9.715 1.00 13.55 N ATOM 161 CA GLU A 10 -6.079 3.658 9.813 1.00 31.14 C ATOM 162 C GLU A 10 -4.720 3.012 10.076 1.00 42.03 C ATOM 163 O GLU A 10 -4.641 1.910 10.616 1.00 51.52 O ATOM 164 CB GLU A 10 -6.687 3.087 8.531 1.00 12.14 C ATOM 165 CG GLU A 10 -8.155 3.433 8.347 1.00 13.14 C ATOM 166 CD GLU A 10 -8.532 3.620 6.890 1.00 75.24 C ATOM 167 OE1 GLU A 10 -8.114 2.787 6.058 1.00 64.04 O ATOM 168 OE2 GLU A 10 -9.244 4.598 6.582 1.00 72.13 O ATOM 0 H GLU A 10 -5.379 5.431 8.937 1.00 13.55 H new ATOM 0 HA GLU A 10 -6.739 3.432 10.651 1.00 31.14 H new ATOM 0 HB2 GLU A 10 -6.125 3.460 7.675 1.00 12.14 H new ATOM 0 HB3 GLU A 10 -6.576 2.003 8.538 1.00 12.14 H new ATOM 0 HG2 GLU A 10 -8.768 2.641 8.778 1.00 13.14 H new ATOM 0 HG3 GLU A 10 -8.381 4.347 8.897 1.00 13.14 H new ATOM 173 N GLU A 11 -3.657 3.709 9.690 1.00 14.13 N ATOM 174 CA GLU A 11 -2.303 3.203 9.882 1.00 31.03 C ATOM 175 C GLU A 11 -1.993 2.084 8.891 1.00 61.43 C ATOM 176 O GLU A 11 -1.091 2.206 8.063 1.00 14.32 O ATOM 177 CB GLU A 11 -2.123 2.695 11.314 1.00 71.21 C ATOM 178 CG GLU A 11 -0.685 2.751 11.804 1.00 50.21 C ATOM 179 CD GLU A 11 -0.360 1.640 12.784 1.00 13.11 C ATOM 180 OE1 GLU A 11 -0.896 0.525 12.615 1.00 61.21 O ATOM 181 OE2 GLU A 11 0.431 1.885 13.718 1.00 74.42 O ATOM 0 H GLU A 11 -3.707 4.624 9.243 1.00 14.13 H new ATOM 0 HA GLU A 11 -1.608 4.024 9.705 1.00 31.03 H new ATOM 0 HB2 GLU A 11 -2.749 3.287 11.982 1.00 71.21 H new ATOM 0 HB3 GLU A 11 -2.478 1.666 11.373 1.00 71.21 H new ATOM 0 HG2 GLU A 11 -0.011 2.686 10.950 1.00 50.21 H new ATOM 0 HG3 GLU A 11 -0.504 3.715 12.280 1.00 50.21 H new