USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 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= -0.843 K(o=-2.4,f=-5.2) USER MOD Set 1.2: A 6 GLN :FLIP amide:sc= -1.55 F(o=-3.6,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.329 2.756 7.177 1.00 44.23 N ATOM 40 CA GLN A 3 3.134 4.196 7.296 1.00 22.32 C ATOM 41 C GLN A 3 2.447 4.757 6.056 1.00 1.44 C ATOM 42 O GLN A 3 2.573 5.942 5.746 1.00 64.11 O ATOM 43 CB GLN A 3 4.476 4.897 7.512 1.00 72.31 C ATOM 44 CG GLN A 3 4.916 4.937 8.966 1.00 3.51 C ATOM 45 CD GLN A 3 4.622 6.268 9.629 1.00 13.10 C ATOM 46 OE1 GLN A 3 3.770 7.029 9.169 1.00 31.14 O ATOM 47 NE2 GLN A 3 5.327 6.557 10.716 1.00 4.22 N ATOM 0 HA GLN A 3 2.493 4.380 8.158 1.00 22.32 H new ATOM 0 HB2 GLN A 3 5.240 4.389 6.924 1.00 72.31 H new ATOM 0 HB3 GLN A 3 4.408 5.917 7.134 1.00 72.31 H new ATOM 0 HG2 GLN A 3 4.412 4.142 9.516 1.00 3.51 H new ATOM 0 HG3 GLN A 3 5.986 4.735 9.023 1.00 3.51 H new ATOM 0 HE21 GLN A 3 6.023 5.897 11.063 1.00 4.22 H new ATOM 0 HE22 GLN A 3 5.172 7.439 11.205 1.00 4.22 H new ATOM 54 N ARG A 4 1.721 3.897 5.348 1.00 1.44 N ATOM 55 CA ARG A 4 1.016 4.306 4.139 1.00 62.34 C ATOM 56 C ARG A 4 -0.397 4.779 4.468 1.00 43.24 C ATOM 57 O ARG A 4 -0.891 5.745 3.886 1.00 4.43 O ATOM 58 CB ARG A 4 0.959 3.149 3.140 1.00 60.41 C ATOM 59 CG ARG A 4 1.963 3.275 2.006 1.00 24.34 C ATOM 60 CD ARG A 4 1.502 2.523 0.768 1.00 13.11 C ATOM 61 NE ARG A 4 2.292 2.871 -0.411 1.00 73.33 N ATOM 62 CZ ARG A 4 1.972 2.500 -1.646 1.00 72.22 C ATOM 63 NH1 ARG A 4 0.884 1.775 -1.863 1.00 3.12 N ATOM 64 NH2 ARG A 4 2.741 2.857 -2.666 1.00 34.43 N ATOM 0 H ARG A 4 1.606 2.913 5.591 1.00 1.44 H new ATOM 0 HA ARG A 4 1.564 5.136 3.692 1.00 62.34 H new ATOM 0 HB2 ARG A 4 1.137 2.213 3.670 1.00 60.41 H new ATOM 0 HB3 ARG A 4 -0.045 3.091 2.720 1.00 60.41 H new ATOM 0 HG2 ARG A 4 2.107 4.327 1.761 1.00 24.34 H new ATOM 0 HG3 ARG A 4 2.929 2.888 2.329 1.00 24.34 H new ATOM 0 HD2 ARG A 4 1.573 1.450 0.948 1.00 13.11 H new ATOM 0 HD3 ARG A 4 0.452 2.745 0.579 1.00 13.11 H new ATOM 0 HE ARG A 4 3.135 3.429 -0.279 1.00 73.33 H new ATOM 0 HH11 ARG A 4 0.290 1.500 -1.081 1.00 3.12 H new ATOM 0 HH12 ARG A 4 0.641 1.492 -2.812 1.00 3.12 H new ATOM 0 HH21 ARG A 4 3.578 3.416 -2.502 1.00 34.43 H new ATOM 0 HH22 ARG A 4 2.495 2.572 -3.614 1.00 34.43 H new ATOM 75 N ARG A 5 -1.042 4.090 5.404 1.00 70.32 N ATOM 76 CA ARG A 5 -2.399 4.438 5.810 1.00 53.12 C ATOM 77 C ARG A 5 -2.385 5.355 7.028 1.00 24.32 C ATOM 78 O ARG A 5 -3.427 5.844 7.462 1.00 51.24 O ATOM 79 CB ARG A 5 -3.202 3.172 6.120 1.00 23.53 C ATOM 80 CG ARG A 5 -3.780 2.499 4.886 1.00 31.43 C ATOM 81 CD ARG A 5 -5.215 2.053 5.115 1.00 72.31 C ATOM 82 NE ARG A 5 -6.082 3.168 5.489 1.00 31.04 N ATOM 83 CZ ARG A 5 -7.400 3.158 5.332 1.00 74.40 C ATOM 84 NH1 ARG A 5 -8.001 2.098 4.812 1.00 15.01 N ATOM 85 NH2 ARG A 5 -8.121 4.211 5.697 1.00 30.12 N ATOM 0 H ARG A 5 -0.647 3.288 5.895 1.00 70.32 H new ATOM 0 HA ARG A 5 -2.873 4.968 4.984 1.00 53.12 H new ATOM 0 HB2 ARG A 5 -2.559 2.463 6.642 1.00 23.53 H new ATOM 0 HB3 ARG A 5 -4.016 3.425 6.800 1.00 23.53 H new ATOM 0 HG2 ARG A 5 -3.742 3.189 4.043 1.00 31.43 H new ATOM 0 HG3 ARG A 5 -3.168 1.637 4.620 1.00 31.43 H new ATOM 0 HD2 ARG A 5 -5.598 1.584 4.208 1.00 72.31 H new ATOM 0 HD3 ARG A 5 -5.239 1.296 5.899 1.00 72.31 H new ATOM 0 HE ARG A 5 -5.651 4.000 5.893 1.00 31.04 H new ATOM 0 HH11 ARG A 5 -7.451 1.286 4.531 1.00 15.01 H new ATOM 0 HH12 ARG A 5 -9.014 2.093 4.693 1.00 15.01 H new ATOM 0 HH21 ARG A 5 -7.662 5.029 6.098 1.00 30.12 H new ATOM 0 HH22 ARG A 5 -9.134 4.202 5.576 1.00 30.12 H new ATOM 96 N GLN A 6 -1.195 5.584 7.576 1.00 0.32 N ATOM 97 CA GLN A 6 -1.045 6.441 8.746 1.00 73.25 C ATOM 98 C GLN A 6 -1.618 7.829 8.480 1.00 73.25 C ATOM 99 O GLN A 6 -2.087 8.504 9.397 1.00 33.24 O ATOM 100 CB GLN A 6 0.430 6.553 9.138 1.00 55.55 C ATOM 101 CG GLN A 6 0.761 5.875 10.458 1.00 0.31 C ATOM 102 CD GLN A 6 1.798 6.636 11.260 1.00 12.41 C ATOM 103 OE1 GLN A 6 2.725 5.907 11.870 1.00 50.51 O flip ATOM 104 NE2 GLN A 6 1.767 7.865 11.330 1.00 64.34 N flip ATOM 0 H GLN A 6 -0.322 5.188 7.228 1.00 0.32 H new ATOM 0 HA GLN A 6 -1.599 5.989 9.569 1.00 73.25 H new ATOM 0 HB2 GLN A 6 1.041 6.114 8.350 1.00 55.55 H new ATOM 0 HB3 GLN A 6 0.702 7.607 9.202 1.00 55.55 H new ATOM 0 HG2 GLN A 6 -0.149 5.776 11.049 1.00 0.31 H new ATOM 0 HG3 GLN A 6 1.126 4.867 10.263 1.00 0.31 H new ATOM 0 HE21 GLN A 6 1.036 8.385 10.845 1.00 64.34 H new ATOM 0 HE22 GLN A 6 2.472 8.363 11.873 1.00 64.34 H new ATOM 111 N ARG A 7 -1.579 8.250 7.220 1.00 22.02 N ATOM 112 CA ARG A 7 -2.093 9.558 6.834 1.00 71.10 C ATOM 113 C ARG A 7 -3.616 9.594 6.931 1.00 31.05 C ATOM 114 O ARG A 7 -4.217 10.665 7.010 1.00 72.11 O ATOM 115 CB ARG A 7 -1.654 9.902 5.409 1.00 1.03 C ATOM 116 CG ARG A 7 -0.290 10.569 5.337 1.00 14.21 C ATOM 117 CD ARG A 7 0.486 10.119 4.108 1.00 51.05 C ATOM 118 NE ARG A 7 1.884 9.835 4.417 1.00 24.43 N ATOM 119 CZ ARG A 7 2.820 10.773 4.515 1.00 50.41 C ATOM 120 NH1 ARG A 7 2.508 12.047 4.328 1.00 32.14 N ATOM 121 NH2 ARG A 7 4.072 10.435 4.799 1.00 64.24 N ATOM 0 H ARG A 7 -1.196 7.703 6.449 1.00 22.02 H new ATOM 0 HA ARG A 7 -1.684 10.298 7.522 1.00 71.10 H new ATOM 0 HB2 ARG A 7 -1.635 8.989 4.813 1.00 1.03 H new ATOM 0 HB3 ARG A 7 -2.396 10.561 4.958 1.00 1.03 H new ATOM 0 HG2 ARG A 7 -0.414 11.652 5.314 1.00 14.21 H new ATOM 0 HG3 ARG A 7 0.280 10.332 6.235 1.00 14.21 H new ATOM 0 HD2 ARG A 7 0.019 9.227 3.691 1.00 51.05 H new ATOM 0 HD3 ARG A 7 0.434 10.894 3.343 1.00 51.05 H new ATOM 0 HE ARG A 7 2.157 8.864 4.566 1.00 24.43 H new ATOM 0 HH11 ARG A 7 1.547 12.310 4.108 1.00 32.14 H new ATOM 0 HH12 ARG A 7 3.229 12.765 4.404 1.00 32.14 H new ATOM 0 HH21 ARG A 7 4.316 9.455 4.942 1.00 64.24 H new ATOM 0 HH22 ARG A 7 4.790 11.155 4.874 1.00 64.24 H new ATOM 132 N ARG A 8 -4.232 8.417 6.923 1.00 22.22 N ATOM 133 CA ARG A 8 -5.684 8.313 7.009 1.00 35.03 C ATOM 134 C ARG A 8 -6.128 8.082 8.450 1.00 14.12 C ATOM 135 O ARG A 8 -7.167 8.583 8.878 1.00 42.13 O ATOM 136 CB ARG A 8 -6.188 7.177 6.119 1.00 51.54 C ATOM 137 CG ARG A 8 -6.385 7.581 4.667 1.00 40.33 C ATOM 138 CD ARG A 8 -5.647 6.645 3.724 1.00 15.44 C ATOM 139 NE ARG A 8 -5.397 7.264 2.424 1.00 25.22 N ATOM 140 CZ ARG A 8 -4.536 8.258 2.237 1.00 32.41 C ATOM 141 NH1 ARG A 8 -3.846 8.743 3.261 1.00 33.22 N ATOM 142 NH2 ARG A 8 -4.363 8.769 1.025 1.00 53.21 N ATOM 0 H ARG A 8 -3.748 7.521 6.858 1.00 22.22 H new ATOM 0 HA ARG A 8 -6.112 9.253 6.662 1.00 35.03 H new ATOM 0 HB2 ARG A 8 -5.479 6.350 6.164 1.00 51.54 H new ATOM 0 HB3 ARG A 8 -7.134 6.808 6.516 1.00 51.54 H new ATOM 0 HG2 ARG A 8 -7.448 7.576 4.428 1.00 40.33 H new ATOM 0 HG3 ARG A 8 -6.030 8.601 4.521 1.00 40.33 H new ATOM 0 HD2 ARG A 8 -4.699 6.351 4.174 1.00 15.44 H new ATOM 0 HD3 ARG A 8 -6.231 5.735 3.586 1.00 15.44 H new ATOM 0 HE ARG A 8 -5.912 6.914 1.616 1.00 25.22 H new ATOM 0 HH11 ARG A 8 -3.976 8.353 4.194 1.00 33.22 H new ATOM 0 HH12 ARG A 8 -3.185 9.506 3.115 1.00 33.22 H new ATOM 0 HH21 ARG A 8 -4.892 8.399 0.235 1.00 53.21 H new ATOM 0 HH22 ARG A 8 -3.701 9.532 0.883 1.00 53.21 H new ATOM 153 N GLY A 9 -5.334 7.319 9.194 1.00 11.24 N ATOM 154 CA GLY A 9 -5.663 7.033 10.578 1.00 23.34 C ATOM 155 C GLY A 9 -5.739 5.546 10.862 1.00 55.23 C ATOM 156 O GLY A 9 -6.270 5.132 11.891 1.00 1.42 O ATOM 0 H GLY A 9 -4.468 6.893 8.863 1.00 11.24 H new ATOM 0 HA2 GLY A 9 -4.913 7.486 11.227 1.00 23.34 H new ATOM 0 HA3 GLY A 9 -6.619 7.496 10.824 1.00 23.34 H new ATOM 160 N GLU A 10 -5.209 4.742 9.945 1.00 55.21 N ATOM 161 CA GLU A 10 -5.223 3.293 10.101 1.00 12.25 C ATOM 162 C GLU A 10 -3.802 2.738 10.156 1.00 52.00 C ATOM 163 O GLU A 10 -3.585 1.602 10.576 1.00 13.31 O ATOM 164 CB GLU A 10 -5.992 2.641 8.950 1.00 70.11 C ATOM 165 CG GLU A 10 -7.302 3.337 8.622 1.00 71.15 C ATOM 166 CD GLU A 10 -8.013 3.856 9.858 1.00 34.33 C ATOM 167 OE1 GLU A 10 -8.011 3.147 10.886 1.00 11.31 O ATOM 168 OE2 GLU A 10 -8.570 4.972 9.795 1.00 65.00 O ATOM 0 H GLU A 10 -4.765 5.070 9.087 1.00 55.21 H new ATOM 0 HA GLU A 10 -5.723 3.059 11.041 1.00 12.25 H new ATOM 0 HB2 GLU A 10 -5.361 2.634 8.061 1.00 70.11 H new ATOM 0 HB3 GLU A 10 -6.197 1.601 9.204 1.00 70.11 H new ATOM 0 HG2 GLU A 10 -7.108 4.168 7.944 1.00 71.15 H new ATOM 0 HG3 GLU A 10 -7.956 2.642 8.096 1.00 71.15 H new ATOM 173 N GLU A 11 -2.840 3.549 9.730 1.00 1.24 N ATOM 174 CA GLU A 11 -1.441 3.139 9.729 1.00 21.34 C ATOM 175 C GLU A 11 -1.165 2.145 8.604 1.00 64.04 C ATOM 176 O GLU A 11 -0.363 2.410 7.709 1.00 43.22 O ATOM 177 CB GLU A 11 -1.067 2.517 11.076 1.00 65.22 C ATOM 178 CG GLU A 11 0.414 2.609 11.400 1.00 42.10 C ATOM 179 CD GLU A 11 0.835 1.639 12.487 1.00 10.45 C ATOM 180 OE1 GLU A 11 0.427 1.838 13.650 1.00 64.24 O ATOM 181 OE2 GLU A 11 1.573 0.681 12.174 1.00 53.41 O ATOM 0 H GLU A 11 -3.003 4.493 9.381 1.00 1.24 H new ATOM 0 HA GLU A 11 -0.830 4.027 9.564 1.00 21.34 H new ATOM 0 HB2 GLU A 11 -1.634 3.012 11.865 1.00 65.22 H new ATOM 0 HB3 GLU A 11 -1.366 1.469 11.078 1.00 65.22 H new ATOM 0 HG2 GLU A 11 0.992 2.411 10.498 1.00 42.10 H new ATOM 0 HG3 GLU A 11 0.651 3.626 11.714 1.00 42.10 H new