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= -2.38 K(o=-2.4,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.074 3.030 7.010 1.00 14.51 N ATOM 40 CA GLN A 3 2.750 4.427 7.275 1.00 12.41 C ATOM 41 C GLN A 3 1.964 5.032 6.116 1.00 50.31 C ATOM 42 O GLN A 3 1.976 6.246 5.912 1.00 55.04 O ATOM 43 CB GLN A 3 4.027 5.232 7.515 1.00 3.22 C ATOM 44 CG GLN A 3 4.925 4.641 8.590 1.00 62.31 C ATOM 45 CD GLN A 3 5.946 5.634 9.110 1.00 21.34 C ATOM 46 OE1 GLN A 3 5.613 6.546 9.868 1.00 51.33 O ATOM 47 NE2 GLN A 3 7.199 5.465 8.703 1.00 42.14 N ATOM 0 HA GLN A 3 2.131 4.467 8.171 1.00 12.41 H new ATOM 0 HB2 GLN A 3 4.586 5.298 6.582 1.00 3.22 H new ATOM 0 HB3 GLN A 3 3.758 6.250 7.797 1.00 3.22 H new ATOM 0 HG2 GLN A 3 4.310 4.290 9.419 1.00 62.31 H new ATOM 0 HG3 GLN A 3 5.443 3.771 8.187 1.00 62.31 H new ATOM 0 HE21 GLN A 3 7.432 4.696 8.075 1.00 42.14 H new ATOM 0 HE22 GLN A 3 7.928 6.104 9.019 1.00 42.14 H new ATOM 54 N ARG A 4 1.283 4.178 5.359 1.00 2.40 N ATOM 55 CA ARG A 4 0.493 4.629 4.219 1.00 40.23 C ATOM 56 C ARG A 4 -0.938 4.949 4.643 1.00 13.05 C ATOM 57 O ARG A 4 -1.637 5.711 3.974 1.00 22.24 O ATOM 58 CB ARG A 4 0.485 3.561 3.123 1.00 31.45 C ATOM 59 CG ARG A 4 1.595 3.732 2.098 1.00 72.44 C ATOM 60 CD ARG A 4 1.170 3.229 0.728 1.00 55.01 C ATOM 61 NE ARG A 4 2.316 2.894 -0.112 1.00 25.41 N ATOM 62 CZ ARG A 4 2.227 2.177 -1.226 1.00 54.45 C ATOM 63 NH1 ARG A 4 1.049 1.721 -1.632 1.00 4.34 N ATOM 64 NH2 ARG A 4 3.316 1.914 -1.937 1.00 44.52 N ATOM 0 H ARG A 4 1.262 3.170 5.514 1.00 2.40 H new ATOM 0 HA ARG A 4 0.950 5.538 3.828 1.00 40.23 H new ATOM 0 HB2 ARG A 4 0.577 2.578 3.585 1.00 31.45 H new ATOM 0 HB3 ARG A 4 -0.477 3.585 2.611 1.00 31.45 H new ATOM 0 HG2 ARG A 4 1.871 4.784 2.031 1.00 72.44 H new ATOM 0 HG3 ARG A 4 2.482 3.190 2.427 1.00 72.44 H new ATOM 0 HD2 ARG A 4 0.537 2.349 0.845 1.00 55.01 H new ATOM 0 HD3 ARG A 4 0.568 3.991 0.233 1.00 55.01 H new ATOM 0 HE ARG A 4 3.236 3.229 0.173 1.00 25.41 H new ATOM 0 HH11 ARG A 4 0.210 1.921 -1.088 1.00 4.34 H new ATOM 0 HH12 ARG A 4 0.983 1.170 -2.488 1.00 4.34 H new ATOM 0 HH21 ARG A 4 4.223 2.263 -1.628 1.00 44.52 H new ATOM 0 HH22 ARG A 4 3.246 1.363 -2.793 1.00 44.52 H new ATOM 75 N ARG A 5 -1.366 4.363 5.755 1.00 40.41 N ATOM 76 CA ARG A 5 -2.713 4.584 6.266 1.00 52.41 C ATOM 77 C ARG A 5 -2.676 5.370 7.573 1.00 61.34 C ATOM 78 O ARG A 5 -3.715 5.783 8.090 1.00 43.32 O ATOM 79 CB ARG A 5 -3.426 3.248 6.483 1.00 52.42 C ATOM 80 CG ARG A 5 -4.105 2.711 5.233 1.00 5.13 C ATOM 81 CD ARG A 5 -3.088 2.318 4.172 1.00 74.12 C ATOM 82 NE ARG A 5 -2.149 1.313 4.660 1.00 3.04 N ATOM 83 CZ ARG A 5 -1.253 0.707 3.887 1.00 54.11 C ATOM 84 NH1 ARG A 5 -1.177 1.004 2.597 1.00 10.34 N ATOM 85 NH2 ARG A 5 -0.431 -0.198 4.404 1.00 55.11 N ATOM 0 H ARG A 5 -0.799 3.731 6.320 1.00 40.41 H new ATOM 0 HA ARG A 5 -3.263 5.166 5.527 1.00 52.41 H new ATOM 0 HB2 ARG A 5 -2.703 2.513 6.838 1.00 52.42 H new ATOM 0 HB3 ARG A 5 -4.172 3.367 7.269 1.00 52.42 H new ATOM 0 HG2 ARG A 5 -4.715 1.846 5.492 1.00 5.13 H new ATOM 0 HG3 ARG A 5 -4.779 3.467 4.830 1.00 5.13 H new ATOM 0 HD2 ARG A 5 -3.609 1.932 3.296 1.00 74.12 H new ATOM 0 HD3 ARG A 5 -2.538 3.203 3.852 1.00 74.12 H new ATOM 0 HE ARG A 5 -2.182 1.062 5.648 1.00 3.04 H new ATOM 0 HH11 ARG A 5 -1.807 1.699 2.196 1.00 10.34 H new ATOM 0 HH12 ARG A 5 -0.489 0.538 2.006 1.00 10.34 H new ATOM 0 HH21 ARG A 5 -0.486 -0.430 5.396 1.00 55.11 H new ATOM 0 HH22 ARG A 5 0.256 -0.662 3.809 1.00 55.11 H new ATOM 96 N GLN A 6 -1.474 5.574 8.102 1.00 41.52 N ATOM 97 CA GLN A 6 -1.303 6.310 9.349 1.00 4.54 C ATOM 98 C GLN A 6 -1.896 7.710 9.241 1.00 1.10 C ATOM 99 O GLN A 6 -2.456 8.234 10.204 1.00 5.03 O ATOM 100 CB GLN A 6 0.180 6.399 9.714 1.00 3.20 C ATOM 101 CG GLN A 6 1.018 7.139 8.684 1.00 72.21 C ATOM 102 CD GLN A 6 1.152 8.617 8.994 1.00 55.12 C ATOM 103 OE1 GLN A 6 0.433 9.153 9.838 1.00 73.42 O ATOM 104 NE2 GLN A 6 2.075 9.284 8.312 1.00 42.21 N ATOM 0 H GLN A 6 -0.604 5.240 7.687 1.00 41.52 H new ATOM 0 HA GLN A 6 -1.832 5.771 10.135 1.00 4.54 H new ATOM 0 HB2 GLN A 6 0.279 6.899 10.677 1.00 3.20 H new ATOM 0 HB3 GLN A 6 0.576 5.391 9.836 1.00 3.20 H new ATOM 0 HG2 GLN A 6 2.010 6.690 8.638 1.00 72.21 H new ATOM 0 HG3 GLN A 6 0.567 7.018 7.699 1.00 72.21 H new ATOM 0 HE21 GLN A 6 2.649 8.799 7.622 1.00 42.21 H new ATOM 0 HE22 GLN A 6 2.211 10.281 8.478 1.00 42.21 H new ATOM 111 N ARG A 7 -1.770 8.311 8.062 1.00 20.11 N ATOM 112 CA ARG A 7 -2.293 9.652 7.829 1.00 14.52 C ATOM 113 C ARG A 7 -3.815 9.668 7.933 1.00 54.33 C ATOM 114 O ARG A 7 -4.423 10.721 8.126 1.00 12.33 O ATOM 115 CB ARG A 7 -1.860 10.159 6.452 1.00 70.41 C ATOM 116 CG ARG A 7 -0.466 10.766 6.437 1.00 52.00 C ATOM 117 CD ARG A 7 0.227 10.534 5.104 1.00 21.34 C ATOM 118 NE ARG A 7 1.672 10.388 5.257 1.00 21.13 N ATOM 119 CZ ARG A 7 2.507 11.415 5.377 1.00 54.41 C ATOM 120 NH1 ARG A 7 2.041 12.656 5.362 1.00 20.15 N ATOM 121 NH2 ARG A 7 3.809 11.201 5.512 1.00 3.04 N ATOM 0 H ARG A 7 -1.311 7.891 7.254 1.00 20.11 H new ATOM 0 HA ARG A 7 -1.887 10.311 8.596 1.00 14.52 H new ATOM 0 HB2 ARG A 7 -1.895 9.332 5.742 1.00 70.41 H new ATOM 0 HB3 ARG A 7 -2.576 10.905 6.107 1.00 70.41 H new ATOM 0 HG2 ARG A 7 -0.532 11.836 6.633 1.00 52.00 H new ATOM 0 HG3 ARG A 7 0.130 10.331 7.239 1.00 52.00 H new ATOM 0 HD2 ARG A 7 -0.180 9.638 4.635 1.00 21.34 H new ATOM 0 HD3 ARG A 7 0.016 11.368 4.435 1.00 21.34 H new ATOM 0 HE ARG A 7 2.062 9.446 5.273 1.00 21.13 H new ATOM 0 HH11 ARG A 7 1.040 12.824 5.258 1.00 20.15 H new ATOM 0 HH12 ARG A 7 2.683 13.443 5.454 1.00 20.15 H new ATOM 0 HH21 ARG A 7 4.171 10.247 5.524 1.00 3.04 H new ATOM 0 HH22 ARG A 7 4.449 11.990 5.604 1.00 3.04 H new ATOM 132 N ARG A 8 -4.424 8.494 7.802 1.00 64.12 N ATOM 133 CA ARG A 8 -5.875 8.373 7.880 1.00 13.41 C ATOM 134 C ARG A 8 -6.315 7.991 9.291 1.00 1.33 C ATOM 135 O ARG A 8 -7.364 8.425 9.763 1.00 44.34 O ATOM 136 CB ARG A 8 -6.375 7.330 6.879 1.00 14.31 C ATOM 137 CG ARG A 8 -6.616 7.889 5.486 1.00 72.32 C ATOM 138 CD ARG A 8 -5.994 7.007 4.416 1.00 51.40 C ATOM 139 NE ARG A 8 -5.946 7.672 3.117 1.00 75.11 N ATOM 140 CZ ARG A 8 -5.701 7.039 1.975 1.00 72.42 C ATOM 141 NH1 ARG A 8 -5.483 5.731 1.972 1.00 53.33 N ATOM 142 NH2 ARG A 8 -5.674 7.714 0.833 1.00 22.01 N ATOM 0 H ARG A 8 -3.935 7.613 7.641 1.00 64.12 H new ATOM 0 HA ARG A 8 -6.309 9.342 7.633 1.00 13.41 H new ATOM 0 HB2 ARG A 8 -5.647 6.521 6.816 1.00 14.31 H new ATOM 0 HB3 ARG A 8 -7.302 6.896 7.252 1.00 14.31 H new ATOM 0 HG2 ARG A 8 -7.688 7.977 5.309 1.00 72.32 H new ATOM 0 HG3 ARG A 8 -6.198 8.894 5.419 1.00 72.32 H new ATOM 0 HD2 ARG A 8 -4.984 6.729 4.718 1.00 51.40 H new ATOM 0 HD3 ARG A 8 -6.567 6.084 4.329 1.00 51.40 H new ATOM 0 HE ARG A 8 -6.110 8.678 3.085 1.00 75.11 H new ATOM 0 HH11 ARG A 8 -5.503 5.209 2.848 1.00 53.33 H new ATOM 0 HH12 ARG A 8 -5.295 5.247 1.094 1.00 53.33 H new ATOM 0 HH21 ARG A 8 -5.841 8.720 0.831 1.00 22.01 H new ATOM 0 HH22 ARG A 8 -5.486 7.227 -0.043 1.00 22.01 H new ATOM 153 N GLY A 9 -5.503 7.175 9.957 1.00 70.42 N ATOM 154 CA GLY A 9 -5.825 6.748 11.306 1.00 20.30 C ATOM 155 C GLY A 9 -5.892 5.239 11.436 1.00 33.43 C ATOM 156 O GLY A 9 -6.420 4.718 12.418 1.00 34.32 O ATOM 0 H GLY A 9 -4.629 6.802 9.586 1.00 70.42 H new ATOM 0 HA2 GLY A 9 -5.075 7.136 11.995 1.00 20.30 H new ATOM 0 HA3 GLY A 9 -6.782 7.178 11.601 1.00 20.30 H new ATOM 160 N GLU A 10 -5.357 4.537 10.442 1.00 61.01 N ATOM 161 CA GLU A 10 -5.361 3.078 10.450 1.00 35.44 C ATOM 162 C GLU A 10 -3.937 2.531 10.438 1.00 14.23 C ATOM 163 O GLU A 10 -3.699 1.386 10.821 1.00 62.01 O ATOM 164 CB GLU A 10 -6.136 2.543 9.245 1.00 3.31 C ATOM 165 CG GLU A 10 -7.634 2.447 9.479 1.00 15.33 C ATOM 166 CD GLU A 10 -8.325 1.543 8.475 1.00 65.14 C ATOM 167 OE1 GLU A 10 -8.145 0.310 8.565 1.00 25.25 O ATOM 168 OE2 GLU A 10 -9.046 2.068 7.602 1.00 15.22 O ATOM 0 H GLU A 10 -4.916 4.954 9.622 1.00 61.01 H new ATOM 0 HA GLU A 10 -5.851 2.745 11.365 1.00 35.44 H new ATOM 0 HB2 GLU A 10 -5.951 3.191 8.388 1.00 3.31 H new ATOM 0 HB3 GLU A 10 -5.753 1.556 8.987 1.00 3.31 H new ATOM 0 HG2 GLU A 10 -7.817 2.072 10.486 1.00 15.33 H new ATOM 0 HG3 GLU A 10 -8.071 3.444 9.425 1.00 15.33 H new ATOM 173 N GLU A 11 -2.995 3.356 9.994 1.00 30.35 N ATOM 174 CA GLU A 11 -1.595 2.954 9.930 1.00 14.44 C ATOM 175 C GLU A 11 -1.361 1.978 8.780 1.00 12.31 C ATOM 176 O GLU A 11 -0.618 2.272 7.844 1.00 55.01 O ATOM 177 CB GLU A 11 -1.164 2.315 11.252 1.00 1.32 C ATOM 178 CG GLU A 11 0.316 2.477 11.553 1.00 32.11 C ATOM 179 CD GLU A 11 0.673 2.066 12.968 1.00 31.20 C ATOM 180 OE1 GLU A 11 0.247 0.972 13.393 1.00 1.35 O ATOM 181 OE2 GLU A 11 1.377 2.840 13.650 1.00 52.20 O ATOM 0 H GLU A 11 -3.176 4.307 9.673 1.00 30.35 H new ATOM 0 HA GLU A 11 -0.995 3.847 9.754 1.00 14.44 H new ATOM 0 HB2 GLU A 11 -1.742 2.756 12.064 1.00 1.32 H new ATOM 0 HB3 GLU A 11 -1.407 1.253 11.228 1.00 1.32 H new ATOM 0 HG2 GLU A 11 0.894 1.879 10.848 1.00 32.11 H new ATOM 0 HG3 GLU A 11 0.603 3.517 11.398 1.00 32.11 H new