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 K(o=0,f=-0.78) USER MOD Single : A 6 GLN : amide:sc= -0.0807 K(o=-0.081,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.183 3.051 8.210 1.00 40.54 N ATOM 40 CA GLN A 3 2.911 4.483 8.244 1.00 42.20 C ATOM 41 C GLN A 3 2.398 4.971 6.894 1.00 30.42 C ATOM 42 O GLN A 3 2.541 6.145 6.551 1.00 24.13 O ATOM 43 CB GLN A 3 4.173 5.255 8.632 1.00 2.05 C ATOM 44 CG GLN A 3 4.671 4.942 10.034 1.00 72.22 C ATOM 45 CD GLN A 3 5.783 5.871 10.480 1.00 33.44 C ATOM 46 OE1 GLN A 3 6.370 6.588 9.670 1.00 21.24 O ATOM 47 NE2 GLN A 3 6.077 5.864 11.775 1.00 2.00 N ATOM 0 HA GLN A 3 2.139 4.663 8.993 1.00 42.20 H new ATOM 0 HB2 GLN A 3 4.963 5.028 7.916 1.00 2.05 H new ATOM 0 HB3 GLN A 3 3.973 6.324 8.557 1.00 2.05 H new ATOM 0 HG2 GLN A 3 3.840 5.014 10.735 1.00 72.22 H new ATOM 0 HG3 GLN A 3 5.028 3.913 10.067 1.00 72.22 H new ATOM 0 HE21 GLN A 3 5.564 5.253 12.411 1.00 2.00 H new ATOM 0 HE22 GLN A 3 6.815 6.469 12.134 1.00 2.00 H new ATOM 54 N ARG A 4 1.799 4.063 6.131 1.00 13.04 N ATOM 55 CA ARG A 4 1.266 4.401 4.816 1.00 55.23 C ATOM 56 C ARG A 4 -0.188 4.854 4.920 1.00 12.13 C ATOM 57 O ARG A 4 -0.615 5.769 4.215 1.00 14.23 O ATOM 58 CB ARG A 4 1.370 3.199 3.875 1.00 20.44 C ATOM 59 CG ARG A 4 2.531 3.291 2.899 1.00 4.15 C ATOM 60 CD ARG A 4 2.231 2.551 1.605 1.00 11.31 C ATOM 61 NE ARG A 4 1.469 3.372 0.668 1.00 42.41 N ATOM 62 CZ ARG A 4 1.313 3.069 -0.616 1.00 24.33 C ATOM 63 NH1 ARG A 4 1.863 1.970 -1.113 1.00 1.15 N ATOM 64 NH2 ARG A 4 0.606 3.867 -1.405 1.00 74.31 N ATOM 0 H ARG A 4 1.670 3.088 6.400 1.00 13.04 H new ATOM 0 HA ARG A 4 1.858 5.222 4.412 1.00 55.23 H new ATOM 0 HB2 ARG A 4 1.476 2.291 4.469 1.00 20.44 H new ATOM 0 HB3 ARG A 4 0.440 3.106 3.314 1.00 20.44 H new ATOM 0 HG2 ARG A 4 2.742 4.338 2.680 1.00 4.15 H new ATOM 0 HG3 ARG A 4 3.428 2.875 3.358 1.00 4.15 H new ATOM 0 HD2 ARG A 4 3.167 2.243 1.139 1.00 11.31 H new ATOM 0 HD3 ARG A 4 1.672 1.642 1.828 1.00 11.31 H new ATOM 0 HE ARG A 4 1.033 4.225 1.019 1.00 42.41 H new ATOM 0 HH11 ARG A 4 2.408 1.354 -0.509 1.00 1.15 H new ATOM 0 HH12 ARG A 4 1.741 1.740 -2.099 1.00 1.15 H new ATOM 0 HH21 ARG A 4 0.182 4.714 -1.026 1.00 74.31 H new ATOM 0 HH22 ARG A 4 0.486 3.634 -2.391 1.00 74.31 H new ATOM 75 N ARG A 5 -0.942 4.207 5.802 1.00 72.03 N ATOM 76 CA ARG A 5 -2.348 4.543 5.996 1.00 51.41 C ATOM 77 C ARG A 5 -2.519 5.518 7.157 1.00 42.10 C ATOM 78 O ARG A 5 -3.616 6.020 7.402 1.00 12.55 O ATOM 79 CB ARG A 5 -3.166 3.275 6.257 1.00 5.24 C ATOM 80 CG ARG A 5 -3.702 2.626 4.992 1.00 3.03 C ATOM 81 CD ARG A 5 -5.023 1.917 5.247 1.00 64.11 C ATOM 82 NE ARG A 5 -6.155 2.840 5.212 1.00 23.12 N ATOM 83 CZ ARG A 5 -7.409 2.457 5.003 1.00 52.23 C ATOM 84 NH1 ARG A 5 -7.691 1.176 4.813 1.00 12.51 N ATOM 85 NH2 ARG A 5 -8.385 3.356 4.985 1.00 2.11 N ATOM 0 H ARG A 5 -0.604 3.448 6.393 1.00 72.03 H new ATOM 0 HA ARG A 5 -2.710 5.021 5.086 1.00 51.41 H new ATOM 0 HB2 ARG A 5 -2.545 2.555 6.790 1.00 5.24 H new ATOM 0 HB3 ARG A 5 -4.002 3.520 6.912 1.00 5.24 H new ATOM 0 HG2 ARG A 5 -3.838 3.385 4.222 1.00 3.03 H new ATOM 0 HG3 ARG A 5 -2.972 1.912 4.611 1.00 3.03 H new ATOM 0 HD2 ARG A 5 -5.167 1.138 4.498 1.00 64.11 H new ATOM 0 HD3 ARG A 5 -4.988 1.423 6.218 1.00 64.11 H new ATOM 0 HE ARG A 5 -5.972 3.833 5.356 1.00 23.12 H new ATOM 0 HH11 ARG A 5 -6.944 0.482 4.827 1.00 12.51 H new ATOM 0 HH12 ARG A 5 -8.655 0.884 4.653 1.00 12.51 H new ATOM 0 HH21 ARG A 5 -8.172 4.343 5.132 1.00 2.11 H new ATOM 0 HH22 ARG A 5 -9.348 3.060 4.824 1.00 2.11 H new ATOM 96 N GLN A 6 -1.427 5.782 7.867 1.00 72.42 N ATOM 97 CA GLN A 6 -1.457 6.697 9.003 1.00 34.55 C ATOM 98 C GLN A 6 -1.997 8.061 8.588 1.00 20.13 C ATOM 99 O GLN A 6 -2.663 8.740 9.370 1.00 62.31 O ATOM 100 CB GLN A 6 -0.057 6.849 9.599 1.00 12.33 C ATOM 101 CG GLN A 6 0.063 6.307 11.014 1.00 4.33 C ATOM 102 CD GLN A 6 1.199 6.945 11.789 1.00 64.40 C ATOM 103 OE1 GLN A 6 1.445 8.148 11.676 1.00 53.35 O ATOM 104 NE2 GLN A 6 1.900 6.144 12.582 1.00 51.34 N ATOM 0 H GLN A 6 -0.511 5.376 7.676 1.00 72.42 H new ATOM 0 HA GLN A 6 -2.122 6.278 9.758 1.00 34.55 H new ATOM 0 HB2 GLN A 6 0.659 6.333 8.959 1.00 12.33 H new ATOM 0 HB3 GLN A 6 0.217 7.904 9.598 1.00 12.33 H new ATOM 0 HG2 GLN A 6 -0.874 6.477 11.545 1.00 4.33 H new ATOM 0 HG3 GLN A 6 0.216 5.229 10.974 1.00 4.33 H new ATOM 0 HE21 GLN A 6 1.662 5.154 12.646 1.00 51.34 H new ATOM 0 HE22 GLN A 6 2.676 6.518 13.128 1.00 51.34 H new ATOM 111 N ARG A 7 -1.706 8.457 7.353 1.00 31.22 N ATOM 112 CA ARG A 7 -2.161 9.742 6.835 1.00 54.40 C ATOM 113 C ARG A 7 -3.676 9.747 6.646 1.00 0.43 C ATOM 114 O ARG A 7 -4.299 10.805 6.575 1.00 21.40 O ATOM 115 CB ARG A 7 -1.470 10.054 5.507 1.00 53.10 C ATOM 116 CG ARG A 7 -0.107 10.708 5.667 1.00 50.43 C ATOM 117 CD ARG A 7 0.868 10.230 4.603 1.00 62.40 C ATOM 118 NE ARG A 7 2.172 9.891 5.168 1.00 13.34 N ATOM 119 CZ ARG A 7 3.290 9.833 4.454 1.00 0.25 C ATOM 120 NH1 ARG A 7 3.264 10.091 3.153 1.00 72.24 N ATOM 121 NH2 ARG A 7 4.437 9.515 5.040 1.00 25.34 N ATOM 0 H ARG A 7 -1.157 7.906 6.693 1.00 31.22 H new ATOM 0 HA ARG A 7 -1.900 10.511 7.562 1.00 54.40 H new ATOM 0 HB2 ARG A 7 -1.356 9.130 4.941 1.00 53.10 H new ATOM 0 HB3 ARG A 7 -2.112 10.710 4.919 1.00 53.10 H new ATOM 0 HG2 ARG A 7 -0.212 11.791 5.605 1.00 50.43 H new ATOM 0 HG3 ARG A 7 0.292 10.482 6.656 1.00 50.43 H new ATOM 0 HD2 ARG A 7 0.454 9.357 4.098 1.00 62.40 H new ATOM 0 HD3 ARG A 7 0.991 11.007 3.848 1.00 62.40 H new ATOM 0 HE ARG A 7 2.227 9.688 6.166 1.00 13.34 H new ATOM 0 HH11 ARG A 7 2.384 10.335 2.699 1.00 72.24 H new ATOM 0 HH12 ARG A 7 4.124 10.046 2.607 1.00 72.24 H new ATOM 0 HH21 ARG A 7 4.461 9.315 6.040 1.00 25.34 H new ATOM 0 HH22 ARG A 7 5.295 9.471 4.491 1.00 25.34 H new ATOM 132 N ARG A 8 -4.260 8.555 6.567 1.00 21.44 N ATOM 133 CA ARG A 8 -5.700 8.423 6.384 1.00 13.50 C ATOM 134 C ARG A 8 -6.403 8.233 7.725 1.00 40.03 C ATOM 135 O ARG A 8 -7.523 8.703 7.923 1.00 43.11 O ATOM 136 CB ARG A 8 -6.012 7.242 5.462 1.00 41.15 C ATOM 137 CG ARG A 8 -6.132 7.628 3.997 1.00 42.22 C ATOM 138 CD ARG A 8 -5.250 6.756 3.117 1.00 13.31 C ATOM 139 NE ARG A 8 -4.767 7.476 1.942 1.00 4.13 N ATOM 140 CZ ARG A 8 -5.493 7.666 0.846 1.00 42.13 C ATOM 141 NH1 ARG A 8 -6.730 7.191 0.776 1.00 25.41 N ATOM 142 NH2 ARG A 8 -4.983 8.332 -0.182 1.00 14.12 N ATOM 0 H ARG A 8 -3.759 7.669 6.627 1.00 21.44 H new ATOM 0 HA ARG A 8 -6.068 9.341 5.926 1.00 13.50 H new ATOM 0 HB2 ARG A 8 -5.228 6.492 5.568 1.00 41.15 H new ATOM 0 HB3 ARG A 8 -6.944 6.777 5.784 1.00 41.15 H new ATOM 0 HG2 ARG A 8 -7.170 7.535 3.679 1.00 42.22 H new ATOM 0 HG3 ARG A 8 -5.853 8.674 3.871 1.00 42.22 H new ATOM 0 HD2 ARG A 8 -4.400 6.398 3.698 1.00 13.31 H new ATOM 0 HD3 ARG A 8 -5.811 5.878 2.799 1.00 13.31 H new ATOM 0 HE ARG A 8 -3.820 7.854 1.964 1.00 4.13 H new ATOM 0 HH11 ARG A 8 -7.125 6.679 1.565 1.00 25.41 H new ATOM 0 HH12 ARG A 8 -7.286 7.338 -0.067 1.00 25.41 H new ATOM 0 HH21 ARG A 8 -4.033 8.699 -0.131 1.00 14.12 H new ATOM 0 HH22 ARG A 8 -5.541 8.477 -1.023 1.00 14.12 H new ATOM 153 N GLY A 9 -5.736 7.542 8.644 1.00 54.52 N ATOM 154 CA GLY A 9 -6.313 7.301 9.955 1.00 64.10 C ATOM 155 C GLY A 9 -6.433 5.825 10.274 1.00 15.33 C ATOM 156 O GLY A 9 -7.146 5.441 11.201 1.00 10.12 O ATOM 0 H GLY A 9 -4.807 7.145 8.505 1.00 54.52 H new ATOM 0 HA2 GLY A 9 -5.697 7.784 10.714 1.00 64.10 H new ATOM 0 HA3 GLY A 9 -7.300 7.761 10.004 1.00 64.10 H new ATOM 160 N GLU A 10 -5.738 4.996 9.503 1.00 1.43 N ATOM 161 CA GLU A 10 -5.773 3.552 9.708 1.00 45.11 C ATOM 162 C GLU A 10 -4.380 3.012 10.021 1.00 51.11 C ATOM 163 O GLU A 10 -4.228 1.863 10.435 1.00 25.34 O ATOM 164 CB GLU A 10 -6.336 2.852 8.469 1.00 42.14 C ATOM 165 CG GLU A 10 -7.850 2.724 8.479 1.00 12.13 C ATOM 166 CD GLU A 10 -8.320 1.334 8.095 1.00 1.41 C ATOM 167 OE1 GLU A 10 -7.838 0.355 8.703 1.00 42.10 O ATOM 168 OE2 GLU A 10 -9.170 1.225 7.187 1.00 72.43 O ATOM 0 H GLU A 10 -5.144 5.298 8.731 1.00 1.43 H new ATOM 0 HA GLU A 10 -6.423 3.348 10.559 1.00 45.11 H new ATOM 0 HB2 GLU A 10 -6.032 3.405 7.580 1.00 42.14 H new ATOM 0 HB3 GLU A 10 -5.896 1.858 8.392 1.00 42.14 H new ATOM 0 HG2 GLU A 10 -8.225 2.969 9.473 1.00 12.13 H new ATOM 0 HG3 GLU A 10 -8.277 3.452 7.789 1.00 12.13 H new ATOM 173 N GLU A 11 -3.368 3.850 9.820 1.00 2.12 N ATOM 174 CA GLU A 11 -1.988 3.457 10.079 1.00 61.32 C ATOM 175 C GLU A 11 -1.481 2.507 8.998 1.00 24.32 C ATOM 176 O GLU A 11 -0.524 2.815 8.287 1.00 13.14 O ATOM 177 CB GLU A 11 -1.874 2.791 11.452 1.00 63.13 C ATOM 178 CG GLU A 11 -0.493 2.911 12.074 1.00 64.51 C ATOM 179 CD GLU A 11 -0.241 1.866 13.143 1.00 34.11 C ATOM 180 OE1 GLU A 11 -1.019 1.814 14.118 1.00 31.13 O ATOM 181 OE2 GLU A 11 0.735 1.100 13.004 1.00 52.41 O ATOM 0 H GLU A 11 -3.478 4.805 9.479 1.00 2.12 H new ATOM 0 HA GLU A 11 -1.372 4.356 10.066 1.00 61.32 H new ATOM 0 HB2 GLU A 11 -2.606 3.237 12.125 1.00 63.13 H new ATOM 0 HB3 GLU A 11 -2.130 1.736 11.357 1.00 63.13 H new ATOM 0 HG2 GLU A 11 0.262 2.816 11.294 1.00 64.51 H new ATOM 0 HG3 GLU A 11 -0.380 3.904 12.508 1.00 64.51 H new