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= -0.141 K(o=-0.14,f=-1.5!) USER MOD Single : A 6 GLN : amide:sc= -1.36 K(o=-1.4,f=-7.3!) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.066 2.808 7.670 1.00 41.43 N ATOM 40 CA GLN A 3 2.822 4.227 7.899 1.00 1.54 C ATOM 41 C GLN A 3 2.318 4.905 6.629 1.00 4.05 C ATOM 42 O GLN A 3 2.497 6.109 6.444 1.00 14.20 O ATOM 43 CB GLN A 3 4.100 4.913 8.385 1.00 11.14 C ATOM 44 CG GLN A 3 4.318 4.803 9.885 1.00 52.33 C ATOM 45 CD GLN A 3 5.772 4.575 10.248 1.00 71.51 C ATOM 46 OE1 GLN A 3 6.669 4.786 9.432 1.00 12.12 O ATOM 47 NE2 GLN A 3 6.014 4.141 11.481 1.00 13.41 N ATOM 0 HA GLN A 3 2.054 4.319 8.667 1.00 1.54 H new ATOM 0 HB2 GLN A 3 4.955 4.476 7.869 1.00 11.14 H new ATOM 0 HB3 GLN A 3 4.065 5.967 8.108 1.00 11.14 H new ATOM 0 HG2 GLN A 3 3.966 5.715 10.367 1.00 52.33 H new ATOM 0 HG3 GLN A 3 3.717 3.982 10.277 1.00 52.33 H new ATOM 0 HE21 GLN A 3 5.240 3.979 12.126 1.00 13.41 H new ATOM 0 HE22 GLN A 3 6.973 3.970 11.782 1.00 13.41 H new ATOM 54 N ARG A 4 1.690 4.124 5.757 1.00 10.24 N ATOM 55 CA ARG A 4 1.162 4.649 4.504 1.00 42.21 C ATOM 56 C ARG A 4 -0.278 5.125 4.677 1.00 24.51 C ATOM 57 O ARG A 4 -0.734 6.023 3.969 1.00 30.10 O ATOM 58 CB ARG A 4 1.229 3.581 3.410 1.00 74.44 C ATOM 59 CG ARG A 4 2.343 3.809 2.403 1.00 50.44 C ATOM 60 CD ARG A 4 2.026 3.158 1.065 1.00 31.54 C ATOM 61 NE ARG A 4 3.146 3.253 0.132 1.00 53.00 N ATOM 62 CZ ARG A 4 3.463 4.364 -0.524 1.00 34.10 C ATOM 63 NH1 ARG A 4 2.749 5.468 -0.349 1.00 33.14 N ATOM 64 NH2 ARG A 4 4.496 4.373 -1.357 1.00 50.33 N ATOM 0 H ARG A 4 1.534 3.125 5.895 1.00 10.24 H new ATOM 0 HA ARG A 4 1.775 5.501 4.209 1.00 42.21 H new ATOM 0 HB2 ARG A 4 1.366 2.605 3.875 1.00 74.44 H new ATOM 0 HB3 ARG A 4 0.275 3.552 2.883 1.00 74.44 H new ATOM 0 HG2 ARG A 4 2.494 4.879 2.262 1.00 50.44 H new ATOM 0 HG3 ARG A 4 3.277 3.404 2.794 1.00 50.44 H new ATOM 0 HD2 ARG A 4 1.773 2.109 1.223 1.00 31.54 H new ATOM 0 HD3 ARG A 4 1.149 3.635 0.628 1.00 31.54 H new ATOM 0 HE ARG A 4 3.716 2.421 -0.024 1.00 53.00 H new ATOM 0 HH11 ARG A 4 1.954 5.465 0.290 1.00 33.14 H new ATOM 0 HH12 ARG A 4 2.995 6.320 -0.854 1.00 33.14 H new ATOM 0 HH21 ARG A 4 5.048 3.526 -1.494 1.00 50.33 H new ATOM 0 HH22 ARG A 4 4.738 5.227 -1.860 1.00 50.33 H new ATOM 75 N ARG A 5 -0.986 4.519 5.624 1.00 43.31 N ATOM 76 CA ARG A 5 -2.374 4.880 5.889 1.00 20.32 C ATOM 77 C ARG A 5 -2.469 5.836 7.074 1.00 44.24 C ATOM 78 O ARG A 5 -3.542 6.358 7.377 1.00 33.15 O ATOM 79 CB ARG A 5 -3.206 3.626 6.163 1.00 41.32 C ATOM 80 CG ARG A 5 -2.931 2.489 5.191 1.00 70.15 C ATOM 81 CD ARG A 5 -4.148 1.592 5.026 1.00 51.11 C ATOM 82 NE ARG A 5 -5.307 2.329 4.528 1.00 64.54 N ATOM 83 CZ ARG A 5 -5.497 2.621 3.247 1.00 72.23 C ATOM 84 NH1 ARG A 5 -4.610 2.241 2.338 1.00 12.21 N ATOM 85 NH2 ARG A 5 -6.578 3.294 2.872 1.00 10.43 N ATOM 0 H ARG A 5 -0.622 3.776 6.221 1.00 43.31 H new ATOM 0 HA ARG A 5 -2.768 5.383 5.006 1.00 20.32 H new ATOM 0 HB2 ARG A 5 -3.006 3.282 7.178 1.00 41.32 H new ATOM 0 HB3 ARG A 5 -4.264 3.885 6.117 1.00 41.32 H new ATOM 0 HG2 ARG A 5 -2.645 2.898 4.222 1.00 70.15 H new ATOM 0 HG3 ARG A 5 -2.088 1.898 5.549 1.00 70.15 H new ATOM 0 HD2 ARG A 5 -3.910 0.781 4.337 1.00 51.11 H new ATOM 0 HD3 ARG A 5 -4.394 1.134 5.984 1.00 51.11 H new ATOM 0 HE ARG A 5 -6.009 2.636 5.202 1.00 64.54 H new ATOM 0 HH11 ARG A 5 -3.779 1.723 2.622 1.00 12.21 H new ATOM 0 HH12 ARG A 5 -4.759 2.467 1.355 1.00 12.21 H new ATOM 0 HH21 ARG A 5 -7.263 3.587 3.568 1.00 10.43 H new ATOM 0 HH22 ARG A 5 -6.723 3.518 1.888 1.00 10.43 H new ATOM 96 N GLN A 6 -1.341 6.058 7.742 1.00 43.34 N ATOM 97 CA GLN A 6 -1.299 6.949 8.895 1.00 63.15 C ATOM 98 C GLN A 6 -1.827 8.333 8.532 1.00 11.11 C ATOM 99 O GLN A 6 -2.389 9.034 9.374 1.00 63.11 O ATOM 100 CB GLN A 6 0.129 7.059 9.430 1.00 1.33 C ATOM 101 CG GLN A 6 0.217 7.017 10.946 1.00 63.02 C ATOM 102 CD GLN A 6 1.615 6.703 11.443 1.00 54.41 C ATOM 103 OE1 GLN A 6 1.999 5.538 11.554 1.00 21.22 O ATOM 104 NE2 GLN A 6 2.384 7.742 11.743 1.00 53.00 N ATOM 0 H GLN A 6 -0.445 5.633 7.504 1.00 43.34 H new ATOM 0 HA GLN A 6 -1.938 6.528 9.671 1.00 63.15 H new ATOM 0 HB2 GLN A 6 0.726 6.246 9.017 1.00 1.33 H new ATOM 0 HB3 GLN A 6 0.570 7.990 9.075 1.00 1.33 H new ATOM 0 HG2 GLN A 6 -0.101 7.978 11.351 1.00 63.02 H new ATOM 0 HG3 GLN A 6 -0.476 6.266 11.325 1.00 63.02 H new ATOM 0 HE21 GLN A 6 2.024 8.690 11.636 1.00 53.00 H new ATOM 0 HE22 GLN A 6 3.335 7.592 12.081 1.00 53.00 H new ATOM 111 N ARG A 7 -1.641 8.720 7.275 1.00 35.45 N ATOM 112 CA ARG A 7 -2.098 10.022 6.801 1.00 3.25 C ATOM 113 C ARG A 7 -3.618 10.058 6.688 1.00 51.13 C ATOM 114 O ARG A 7 -4.228 11.126 6.723 1.00 53.22 O ATOM 115 CB ARG A 7 -1.467 10.345 5.445 1.00 53.40 C ATOM 116 CG ARG A 7 -0.085 10.968 5.549 1.00 0.53 C ATOM 117 CD ARG A 7 0.851 10.427 4.479 1.00 31.25 C ATOM 118 NE ARG A 7 2.094 9.913 5.048 1.00 40.13 N ATOM 119 CZ ARG A 7 3.122 10.682 5.386 1.00 12.25 C ATOM 120 NH1 ARG A 7 3.057 11.995 5.213 1.00 0.44 N ATOM 121 NH2 ARG A 7 4.219 10.139 5.899 1.00 15.34 N ATOM 0 H ARG A 7 -1.177 8.152 6.566 1.00 35.45 H new ATOM 0 HA ARG A 7 -1.788 10.773 7.527 1.00 3.25 H new ATOM 0 HB2 ARG A 7 -1.400 9.429 4.858 1.00 53.40 H new ATOM 0 HB3 ARG A 7 -2.123 11.025 4.901 1.00 53.40 H new ATOM 0 HG2 ARG A 7 -0.164 12.051 5.451 1.00 0.53 H new ATOM 0 HG3 ARG A 7 0.333 10.767 6.535 1.00 0.53 H new ATOM 0 HD2 ARG A 7 0.349 9.632 3.927 1.00 31.25 H new ATOM 0 HD3 ARG A 7 1.079 11.217 3.764 1.00 31.25 H new ATOM 0 HE ARG A 7 2.177 8.907 5.194 1.00 40.13 H new ATOM 0 HH11 ARG A 7 2.216 12.417 4.819 1.00 0.44 H new ATOM 0 HH12 ARG A 7 3.848 12.584 5.474 1.00 0.44 H new ATOM 0 HH21 ARG A 7 4.273 9.129 6.034 1.00 15.34 H new ATOM 0 HH22 ARG A 7 5.008 10.731 6.158 1.00 15.34 H new ATOM 132 N ARG A 8 -4.224 8.882 6.554 1.00 12.24 N ATOM 133 CA ARG A 8 -5.674 8.779 6.434 1.00 45.13 C ATOM 134 C ARG A 8 -6.312 8.496 7.791 1.00 32.10 C ATOM 135 O ARG A 8 -7.427 8.938 8.068 1.00 3.41 O ATOM 136 CB ARG A 8 -6.047 7.675 5.443 1.00 71.21 C ATOM 137 CG ARG A 8 -6.184 8.164 4.010 1.00 64.33 C ATOM 138 CD ARG A 8 -5.298 7.368 3.063 1.00 73.14 C ATOM 139 NE ARG A 8 -4.772 8.196 1.981 1.00 63.43 N ATOM 140 CZ ARG A 8 -5.500 8.607 0.950 1.00 11.03 C ATOM 141 NH1 ARG A 8 -6.780 8.271 0.862 1.00 12.23 N ATOM 142 NH2 ARG A 8 -4.950 9.358 0.005 1.00 14.45 N ATOM 0 H ARG A 8 -3.734 7.988 6.526 1.00 12.24 H new ATOM 0 HA ARG A 8 -6.053 9.732 6.065 1.00 45.13 H new ATOM 0 HB2 ARG A 8 -5.288 6.893 5.480 1.00 71.21 H new ATOM 0 HB3 ARG A 8 -6.988 7.221 5.755 1.00 71.21 H new ATOM 0 HG2 ARG A 8 -7.224 8.081 3.694 1.00 64.33 H new ATOM 0 HG3 ARG A 8 -5.918 9.220 3.958 1.00 64.33 H new ATOM 0 HD2 ARG A 8 -4.470 6.932 3.622 1.00 73.14 H new ATOM 0 HD3 ARG A 8 -5.869 6.540 2.642 1.00 73.14 H new ATOM 0 HE ARG A 8 -3.791 8.474 2.020 1.00 63.43 H new ATOM 0 HH11 ARG A 8 -7.207 7.695 1.588 1.00 12.23 H new ATOM 0 HH12 ARG A 8 -7.337 8.588 0.069 1.00 12.23 H new ATOM 0 HH21 ARG A 8 -3.966 9.620 0.070 1.00 14.45 H new ATOM 0 HH22 ARG A 8 -5.511 9.673 -0.787 1.00 14.45 H new ATOM 153 N GLY A 9 -5.598 7.756 8.633 1.00 31.13 N ATOM 154 CA GLY A 9 -6.111 7.428 9.950 1.00 44.11 C ATOM 155 C GLY A 9 -6.202 5.931 10.180 1.00 32.32 C ATOM 156 O GLY A 9 -6.903 5.478 11.083 1.00 54.32 O ATOM 0 H GLY A 9 -4.673 7.378 8.427 1.00 31.13 H new ATOM 0 HA2 GLY A 9 -5.466 7.871 10.709 1.00 44.11 H new ATOM 0 HA3 GLY A 9 -7.099 7.872 10.073 1.00 44.11 H new ATOM 160 N GLU A 10 -5.492 5.165 9.359 1.00 64.14 N ATOM 161 CA GLU A 10 -5.498 3.711 9.477 1.00 41.54 C ATOM 162 C GLU A 10 -4.101 3.184 9.791 1.00 0.01 C ATOM 163 O GLU A 10 -3.942 2.054 10.252 1.00 64.43 O ATOM 164 CB GLU A 10 -6.016 3.075 8.185 1.00 44.23 C ATOM 165 CG GLU A 10 -7.513 2.812 8.193 1.00 3.33 C ATOM 166 CD GLU A 10 -7.917 1.716 7.227 1.00 51.14 C ATOM 167 OE1 GLU A 10 -7.281 0.642 7.248 1.00 55.42 O ATOM 168 OE2 GLU A 10 -8.871 1.933 6.450 1.00 41.10 O ATOM 0 H GLU A 10 -4.906 5.525 8.606 1.00 64.14 H new ATOM 0 HA GLU A 10 -6.162 3.442 10.299 1.00 41.54 H new ATOM 0 HB2 GLU A 10 -5.775 3.728 7.346 1.00 44.23 H new ATOM 0 HB3 GLU A 10 -5.491 2.134 8.017 1.00 44.23 H new ATOM 0 HG2 GLU A 10 -7.824 2.536 9.201 1.00 3.33 H new ATOM 0 HG3 GLU A 10 -8.041 3.730 7.936 1.00 3.33 H new ATOM 173 N GLU A 11 -3.092 4.011 9.538 1.00 33.22 N ATOM 174 CA GLU A 11 -1.708 3.628 9.794 1.00 15.24 C ATOM 175 C GLU A 11 -1.218 2.631 8.748 1.00 52.23 C ATOM 176 O GLU A 11 -0.275 2.907 8.006 1.00 11.10 O ATOM 177 CB GLU A 11 -1.573 3.024 11.192 1.00 30.44 C ATOM 178 CG GLU A 11 -0.297 3.433 11.910 1.00 64.02 C ATOM 179 CD GLU A 11 -0.554 4.384 13.062 1.00 34.15 C ATOM 180 OE1 GLU A 11 -1.569 5.111 13.017 1.00 0.04 O ATOM 181 OE2 GLU A 11 0.259 4.402 14.010 1.00 1.15 O ATOM 0 H GLU A 11 -3.206 4.950 9.156 1.00 33.22 H new ATOM 0 HA GLU A 11 -1.092 4.525 9.733 1.00 15.24 H new ATOM 0 HB2 GLU A 11 -2.431 3.325 11.793 1.00 30.44 H new ATOM 0 HB3 GLU A 11 -1.604 1.937 11.114 1.00 30.44 H new ATOM 0 HG2 GLU A 11 0.206 2.542 12.285 1.00 64.02 H new ATOM 0 HG3 GLU A 11 0.380 3.905 11.198 1.00 64.02 H new