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 Set 1.1: A 3 GLN : amide:sc= -0.151 X(o=-0.5,f=-0.39) USER MOD Set 1.2: A 6 GLN : amide:sc= -0.345 X(o=-0.5,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.526 2.866 7.282 1.00 61.04 N ATOM 40 CA GLN A 3 3.083 4.233 7.528 1.00 3.35 C ATOM 41 C GLN A 3 2.382 4.807 6.302 1.00 31.15 C ATOM 42 O GLN A 3 2.519 5.992 5.995 1.00 55.31 O ATOM 43 CB GLN A 3 4.273 5.115 7.910 1.00 64.41 C ATOM 44 CG GLN A 3 4.915 4.731 9.234 1.00 54.11 C ATOM 45 CD GLN A 3 5.656 5.885 9.879 1.00 21.40 C ATOM 46 OE1 GLN A 3 5.524 6.130 11.079 1.00 3.52 O ATOM 47 NE2 GLN A 3 6.443 6.602 9.086 1.00 3.22 N ATOM 0 HA GLN A 3 2.372 4.215 8.354 1.00 3.35 H new ATOM 0 HB2 GLN A 3 5.024 5.059 7.122 1.00 64.41 H new ATOM 0 HB3 GLN A 3 3.943 6.153 7.963 1.00 64.41 H new ATOM 0 HG2 GLN A 3 4.145 4.372 9.916 1.00 54.11 H new ATOM 0 HG3 GLN A 3 5.607 3.905 9.072 1.00 54.11 H new ATOM 0 HE21 GLN A 3 6.523 6.364 8.097 1.00 3.22 H new ATOM 0 HE22 GLN A 3 6.967 7.390 9.465 1.00 3.22 H new ATOM 54 N ARG A 4 1.633 3.960 5.603 1.00 70.13 N ATOM 55 CA ARG A 4 0.912 4.384 4.409 1.00 3.43 C ATOM 56 C ARG A 4 -0.487 4.879 4.766 1.00 73.10 C ATOM 57 O ARG A 4 -0.973 5.857 4.198 1.00 70.02 O ATOM 58 CB ARG A 4 0.817 3.230 3.409 1.00 35.42 C ATOM 59 CG ARG A 4 1.788 3.351 2.245 1.00 73.34 C ATOM 60 CD ARG A 4 1.318 2.549 1.042 1.00 5.12 C ATOM 61 NE ARG A 4 0.394 3.308 0.204 1.00 20.24 N ATOM 62 CZ ARG A 4 0.761 4.344 -0.542 1.00 24.33 C ATOM 63 NH1 ARG A 4 2.026 4.741 -0.555 1.00 3.40 N ATOM 64 NH2 ARG A 4 -0.137 4.984 -1.279 1.00 74.44 N ATOM 0 H ARG A 4 1.510 2.976 5.843 1.00 70.13 H new ATOM 0 HA ARG A 4 1.464 5.206 3.954 1.00 3.43 H new ATOM 0 HB2 ARG A 4 1.004 2.292 3.931 1.00 35.42 H new ATOM 0 HB3 ARG A 4 -0.200 3.181 3.019 1.00 35.42 H new ATOM 0 HG2 ARG A 4 1.894 4.399 1.966 1.00 73.34 H new ATOM 0 HG3 ARG A 4 2.773 3.002 2.554 1.00 73.34 H new ATOM 0 HD2 ARG A 4 2.181 2.247 0.448 1.00 5.12 H new ATOM 0 HD3 ARG A 4 0.831 1.636 1.383 1.00 5.12 H new ATOM 0 HE ARG A 4 -0.587 3.027 0.191 1.00 20.24 H new ATOM 0 HH11 ARG A 4 2.720 4.251 0.009 1.00 3.40 H new ATOM 0 HH12 ARG A 4 2.305 5.537 -1.129 1.00 3.40 H new ATOM 0 HH21 ARG A 4 -1.111 4.681 -1.273 1.00 74.44 H new ATOM 0 HH22 ARG A 4 0.146 5.779 -1.851 1.00 74.44 H new ATOM 75 N ARG A 5 -1.128 4.196 5.707 1.00 41.41 N ATOM 76 CA ARG A 5 -2.471 4.564 6.138 1.00 72.45 C ATOM 77 C ARG A 5 -2.419 5.520 7.326 1.00 34.35 C ATOM 78 O ARG A 5 -3.447 6.025 7.775 1.00 52.45 O ATOM 79 CB ARG A 5 -3.272 3.315 6.510 1.00 65.25 C ATOM 80 CG ARG A 5 -4.220 2.851 5.418 1.00 50.24 C ATOM 81 CD ARG A 5 -4.129 1.348 5.202 1.00 31.34 C ATOM 82 NE ARG A 5 -2.766 0.922 4.894 1.00 55.13 N ATOM 83 CZ ARG A 5 -2.232 0.989 3.679 1.00 52.31 C ATOM 84 NH1 ARG A 5 -2.942 1.463 2.664 1.00 70.13 N ATOM 85 NH2 ARG A 5 -0.985 0.582 3.477 1.00 44.33 N ATOM 0 H ARG A 5 -0.739 3.384 6.186 1.00 41.41 H new ATOM 0 HA ARG A 5 -2.965 5.070 5.308 1.00 72.45 H new ATOM 0 HB2 ARG A 5 -2.580 2.507 6.746 1.00 65.25 H new ATOM 0 HB3 ARG A 5 -3.845 3.518 7.415 1.00 65.25 H new ATOM 0 HG2 ARG A 5 -5.242 3.120 5.684 1.00 50.24 H new ATOM 0 HG3 ARG A 5 -3.986 3.368 4.488 1.00 50.24 H new ATOM 0 HD2 ARG A 5 -4.477 0.831 6.096 1.00 31.34 H new ATOM 0 HD3 ARG A 5 -4.793 1.058 4.387 1.00 31.34 H new ATOM 0 HE ARG A 5 -2.193 0.553 5.653 1.00 55.13 H new ATOM 0 HH11 ARG A 5 -3.901 1.777 2.815 1.00 70.13 H new ATOM 0 HH12 ARG A 5 -2.529 1.513 1.733 1.00 70.13 H new ATOM 0 HH21 ARG A 5 -0.435 0.217 4.255 1.00 44.33 H new ATOM 0 HH22 ARG A 5 -0.576 0.634 2.544 1.00 44.33 H new ATOM 96 N GLN A 6 -1.213 5.765 7.829 1.00 71.51 N ATOM 97 CA GLN A 6 -1.027 6.660 8.965 1.00 0.34 C ATOM 98 C GLN A 6 -1.605 8.040 8.671 1.00 45.34 C ATOM 99 O GLN A 6 -1.961 8.783 9.587 1.00 43.20 O ATOM 100 CB GLN A 6 0.459 6.780 9.308 1.00 22.12 C ATOM 101 CG GLN A 6 0.913 5.816 10.393 1.00 11.33 C ATOM 102 CD GLN A 6 1.812 6.474 11.421 1.00 55.23 C ATOM 103 OE1 GLN A 6 1.605 7.630 11.793 1.00 1.45 O ATOM 104 NE2 GLN A 6 2.815 5.740 11.886 1.00 5.14 N ATOM 0 H GLN A 6 -0.351 5.357 7.468 1.00 71.51 H new ATOM 0 HA GLN A 6 -1.558 6.238 9.819 1.00 0.34 H new ATOM 0 HB2 GLN A 6 1.047 6.603 8.407 1.00 22.12 H new ATOM 0 HB3 GLN A 6 0.668 7.800 9.630 1.00 22.12 H new ATOM 0 HG2 GLN A 6 0.038 5.401 10.894 1.00 11.33 H new ATOM 0 HG3 GLN A 6 1.443 4.982 9.934 1.00 11.33 H new ATOM 0 HE21 GLN A 6 2.948 4.787 11.549 1.00 5.14 H new ATOM 0 HE22 GLN A 6 3.453 6.129 12.580 1.00 5.14 H new ATOM 111 N ARG A 7 -1.697 8.377 7.389 1.00 71.53 N ATOM 112 CA ARG A 7 -2.232 9.669 6.975 1.00 24.20 C ATOM 113 C ARG A 7 -3.755 9.678 7.053 1.00 13.21 C ATOM 114 O ARG A 7 -4.377 10.737 7.124 1.00 13.02 O ATOM 115 CB ARG A 7 -1.781 9.999 5.551 1.00 72.31 C ATOM 116 CG ARG A 7 -0.411 10.655 5.482 1.00 43.23 C ATOM 117 CD ARG A 7 0.392 10.144 4.296 1.00 21.41 C ATOM 118 NE ARG A 7 1.744 9.751 4.680 1.00 24.24 N ATOM 119 CZ ARG A 7 2.746 10.612 4.831 1.00 54.22 C ATOM 120 NH1 ARG A 7 2.545 11.907 4.632 1.00 14.24 N ATOM 121 NH2 ARG A 7 3.949 10.178 5.182 1.00 3.44 N ATOM 0 H ARG A 7 -1.408 7.774 6.619 1.00 71.53 H new ATOM 0 HA ARG A 7 -1.847 10.428 7.656 1.00 24.20 H new ATOM 0 HB2 ARG A 7 -1.765 9.082 4.962 1.00 72.31 H new ATOM 0 HB3 ARG A 7 -2.515 10.661 5.091 1.00 72.31 H new ATOM 0 HG2 ARG A 7 -0.527 11.736 5.405 1.00 43.23 H new ATOM 0 HG3 ARG A 7 0.135 10.458 6.405 1.00 43.23 H new ATOM 0 HD2 ARG A 7 -0.121 9.291 3.851 1.00 21.41 H new ATOM 0 HD3 ARG A 7 0.443 10.919 3.532 1.00 21.41 H new ATOM 0 HE ARG A 7 1.931 8.761 4.841 1.00 24.24 H new ATOM 0 HH11 ARG A 7 1.621 12.244 4.363 1.00 14.24 H new ATOM 0 HH12 ARG A 7 3.315 12.566 4.748 1.00 14.24 H new ATOM 0 HH21 ARG A 7 4.107 9.182 5.337 1.00 3.44 H new ATOM 0 HH22 ARG A 7 4.716 10.840 5.297 1.00 3.44 H new ATOM 132 N ARG A 8 -4.349 8.489 7.038 1.00 51.42 N ATOM 133 CA ARG A 8 -5.800 8.359 7.105 1.00 51.01 C ATOM 134 C ARG A 8 -6.259 8.121 8.541 1.00 35.12 C ATOM 135 O ARG A 8 -7.304 8.618 8.960 1.00 32.21 O ATOM 136 CB ARG A 8 -6.272 7.212 6.211 1.00 13.10 C ATOM 137 CG ARG A 8 -6.591 7.640 4.788 1.00 35.04 C ATOM 138 CD ARG A 8 -5.975 6.693 3.769 1.00 23.31 C ATOM 139 NE ARG A 8 -5.972 7.261 2.424 1.00 13.41 N ATOM 140 CZ ARG A 8 -5.414 6.666 1.376 1.00 61.22 C ATOM 141 NH1 ARG A 8 -4.818 5.491 1.517 1.00 11.24 N ATOM 142 NH2 ARG A 8 -5.453 7.246 0.183 1.00 72.23 N ATOM 0 H ARG A 8 -3.848 7.602 6.980 1.00 51.42 H new ATOM 0 HA ARG A 8 -6.240 9.291 6.751 1.00 51.01 H new ATOM 0 HB2 ARG A 8 -5.501 6.442 6.185 1.00 13.10 H new ATOM 0 HB3 ARG A 8 -7.160 6.760 6.653 1.00 13.10 H new ATOM 0 HG2 ARG A 8 -7.672 7.671 4.650 1.00 35.04 H new ATOM 0 HG3 ARG A 8 -6.219 8.650 4.619 1.00 35.04 H new ATOM 0 HD2 ARG A 8 -4.953 6.458 4.065 1.00 23.31 H new ATOM 0 HD3 ARG A 8 -6.530 5.755 3.765 1.00 23.31 H new ATOM 0 HE ARG A 8 -6.423 8.165 2.281 1.00 13.41 H new ATOM 0 HH11 ARG A 8 -4.787 5.041 2.432 1.00 11.24 H new ATOM 0 HH12 ARG A 8 -4.390 5.036 0.710 1.00 11.24 H new ATOM 0 HH21 ARG A 8 -5.912 8.150 0.070 1.00 72.23 H new ATOM 0 HH22 ARG A 8 -5.024 6.788 -0.621 1.00 72.23 H new ATOM 153 N GLY A 9 -5.471 7.357 9.290 1.00 3.04 N ATOM 154 CA GLY A 9 -5.813 7.066 10.670 1.00 4.24 C ATOM 155 C GLY A 9 -5.896 5.577 10.945 1.00 2.04 C ATOM 156 O GLY A 9 -6.446 5.158 11.962 1.00 53.33 O ATOM 0 H GLY A 9 -4.601 6.934 8.966 1.00 3.04 H new ATOM 0 HA2 GLY A 9 -5.068 7.513 11.328 1.00 4.24 H new ATOM 0 HA3 GLY A 9 -6.769 7.531 10.910 1.00 4.24 H new ATOM 160 N GLU A 10 -5.348 4.777 10.035 1.00 65.21 N ATOM 161 CA GLU A 10 -5.366 3.327 10.184 1.00 42.30 C ATOM 162 C GLU A 10 -3.947 2.772 10.275 1.00 42.15 C ATOM 163 O GLU A 10 -3.724 1.701 10.840 1.00 30.42 O ATOM 164 CB GLU A 10 -6.103 2.680 9.010 1.00 43.42 C ATOM 165 CG GLU A 10 -7.612 2.638 9.189 1.00 14.13 C ATOM 166 CD GLU A 10 -8.319 1.974 8.023 1.00 2.41 C ATOM 167 OE1 GLU A 10 -8.309 2.551 6.916 1.00 74.34 O ATOM 168 OE2 GLU A 10 -8.880 0.876 8.219 1.00 55.14 O ATOM 0 H GLU A 10 -4.887 5.109 9.188 1.00 65.21 H new ATOM 0 HA GLU A 10 -5.891 3.089 11.109 1.00 42.30 H new ATOM 0 HB2 GLU A 10 -5.869 3.229 8.098 1.00 43.42 H new ATOM 0 HB3 GLU A 10 -5.733 1.664 8.875 1.00 43.42 H new ATOM 0 HG2 GLU A 10 -7.851 2.101 10.107 1.00 14.13 H new ATOM 0 HG3 GLU A 10 -7.989 3.654 9.307 1.00 14.13 H new ATOM 173 N GLU A 11 -2.993 3.509 9.716 1.00 24.32 N ATOM 174 CA GLU A 11 -1.596 3.090 9.733 1.00 51.13 C ATOM 175 C GLU A 11 -1.360 1.942 8.756 1.00 11.30 C ATOM 176 O GLU A 11 -0.597 2.073 7.799 1.00 65.35 O ATOM 177 CB GLU A 11 -1.185 2.666 11.144 1.00 65.30 C ATOM 178 CG GLU A 11 0.313 2.737 11.389 1.00 12.00 C ATOM 179 CD GLU A 11 0.662 3.492 12.657 1.00 3.42 C ATOM 180 OE1 GLU A 11 -0.045 4.469 12.979 1.00 1.43 O ATOM 181 OE2 GLU A 11 1.642 3.105 13.328 1.00 20.33 O ATOM 0 H GLU A 11 -3.161 4.398 9.246 1.00 24.32 H new ATOM 0 HA GLU A 11 -0.985 3.938 9.424 1.00 51.13 H new ATOM 0 HB2 GLU A 11 -1.694 3.302 11.868 1.00 65.30 H new ATOM 0 HB3 GLU A 11 -1.526 1.646 11.321 1.00 65.30 H new ATOM 0 HG2 GLU A 11 0.716 1.726 11.450 1.00 12.00 H new ATOM 0 HG3 GLU A 11 0.794 3.221 10.539 1.00 12.00 H new