USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 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 5 GLN : amide:sc= -0.118 K(o=-0.12,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 56 N GLU A 4 -8.412 -7.839 0.091 1.00 0.00 N ATOM 57 CA GLU A 4 -6.975 -8.084 0.153 1.00 0.00 C ATOM 58 C GLU A 4 -6.238 -7.274 -0.908 1.00 0.00 C ATOM 59 O GLU A 4 -5.089 -6.878 -0.713 1.00 0.00 O ATOM 60 CB GLU A 4 -6.683 -9.577 -0.029 1.00 0.00 C ATOM 61 CG GLU A 4 -6.352 -10.294 1.269 1.00 0.00 C ATOM 62 CD GLU A 4 -5.952 -11.740 1.051 1.00 0.00 C ATOM 63 OE1 GLU A 4 -6.473 -12.363 0.101 1.00 0.00 O ATOM 64 OE2 GLU A 4 -5.119 -12.250 1.829 1.00 0.00 O ATOM 0 HA GLU A 4 -6.619 -7.769 1.134 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.549 -10.055 -0.488 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.850 -9.694 -0.722 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.541 -9.769 1.773 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.217 -10.256 1.931 1.00 0.00 H new ATOM 71 N GLN A 5 -6.905 -7.033 -2.032 1.00 0.00 N ATOM 72 CA GLN A 5 -6.310 -6.271 -3.125 1.00 0.00 C ATOM 73 C GLN A 5 -6.305 -4.779 -2.809 1.00 0.00 C ATOM 74 O GLN A 5 -5.373 -4.062 -3.171 1.00 0.00 O ATOM 75 CB GLN A 5 -7.072 -6.528 -4.426 1.00 0.00 C ATOM 76 CG GLN A 5 -6.871 -7.926 -4.984 1.00 0.00 C ATOM 77 CD GLN A 5 -6.972 -7.972 -6.496 1.00 0.00 C ATOM 78 OE1 GLN A 5 -6.513 -7.063 -7.188 1.00 0.00 O ATOM 79 NE2 GLN A 5 -7.577 -9.033 -7.017 1.00 0.00 N ATOM 0 H GLN A 5 -7.857 -7.354 -2.210 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.278 -6.600 -3.246 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.136 -6.365 -4.252 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.756 -5.799 -5.172 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.893 -8.298 -4.678 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.616 -8.595 -4.554 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.943 -9.763 -6.406 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.676 -9.118 -8.029 1.00 0.00 H new ATOM 88 N ARG A 6 -7.351 -4.318 -2.131 1.00 0.00 N ATOM 89 CA ARG A 6 -7.464 -2.912 -1.765 1.00 0.00 C ATOM 90 C ARG A 6 -6.352 -2.513 -0.803 1.00 0.00 C ATOM 91 O ARG A 6 -5.769 -1.436 -0.921 1.00 0.00 O ATOM 92 CB ARG A 6 -8.827 -2.640 -1.129 1.00 0.00 C ATOM 93 CG ARG A 6 -9.374 -1.254 -1.433 1.00 0.00 C ATOM 94 CD ARG A 6 -10.183 -0.704 -0.268 1.00 0.00 C ATOM 95 NE ARG A 6 -9.762 0.645 0.103 1.00 0.00 N ATOM 96 CZ ARG A 6 -10.508 1.486 0.816 1.00 0.00 C ATOM 97 NH1 ARG A 6 -11.712 1.120 1.238 1.00 0.00 N ATOM 98 NH2 ARG A 6 -10.047 2.694 1.108 1.00 0.00 N ATOM 0 H ARG A 6 -8.132 -4.898 -1.824 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.368 -2.314 -2.672 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.538 -3.387 -1.480 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.745 -2.761 -0.049 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.549 -0.577 -1.656 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.001 -1.297 -2.324 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.240 -0.694 -0.534 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.077 -1.366 0.591 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.842 0.961 -0.203 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.069 0.191 1.016 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.280 1.768 1.784 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.122 2.978 0.786 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.618 3.339 1.654 1.00 0.00 H new ATOM 112 N ALA A 7 -6.065 -3.393 0.148 1.00 0.00 N ATOM 113 CA ALA A 7 -5.021 -3.142 1.135 1.00 0.00 C ATOM 114 C ALA A 7 -3.673 -2.904 0.461 1.00 0.00 C ATOM 115 O ALA A 7 -2.823 -2.187 0.988 1.00 0.00 O ATOM 116 CB ALA A 7 -4.928 -4.304 2.111 1.00 0.00 C ATOM 0 H ALA A 7 -6.541 -4.288 0.257 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.286 -2.240 1.686 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.145 -4.103 2.842 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.882 -4.425 2.625 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.691 -5.218 1.567 1.00 0.00 H new ATOM 122 N ILE A 8 -3.485 -3.511 -0.707 1.00 0.00 N ATOM 123 CA ILE A 8 -2.242 -3.366 -1.452 1.00 0.00 C ATOM 124 C ILE A 8 -2.095 -1.954 -2.010 1.00 0.00 C ATOM 125 O ILE A 8 -1.086 -1.285 -1.784 1.00 0.00 O ATOM 126 CB ILE A 8 -2.166 -4.375 -2.614 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.368 -5.800 -2.094 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.837 -4.253 -3.345 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.243 -6.285 -1.204 1.00 0.00 C ATOM 0 H ILE A 8 -4.179 -4.108 -1.157 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.429 -3.563 -0.753 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.964 -4.149 -3.321 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.305 -5.846 -1.539 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.467 -6.477 -2.943 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.803 -4.974 -4.162 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.734 -3.245 -3.746 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.020 -4.453 -2.651 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.454 -7.302 -0.873 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.306 -6.272 -1.762 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.158 -5.631 -0.336 1.00 0.00 H new ATOM 141 N ARG A 9 -3.110 -1.511 -2.740 1.00 0.00 N ATOM 142 CA ARG A 9 -3.108 -0.182 -3.342 1.00 0.00 C ATOM 143 C ARG A 9 -2.731 0.891 -2.323 1.00 0.00 C ATOM 144 O ARG A 9 -2.069 1.873 -2.658 1.00 0.00 O ATOM 145 CB ARG A 9 -4.484 0.125 -3.934 1.00 0.00 C ATOM 146 CG ARG A 9 -4.681 -0.430 -5.337 1.00 0.00 C ATOM 147 CD ARG A 9 -5.716 -1.544 -5.356 1.00 0.00 C ATOM 148 NE ARG A 9 -7.081 -1.023 -5.358 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.696 -0.559 -6.443 1.00 0.00 C ATOM 150 NH1 ARG A 9 -7.074 -0.551 -7.615 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.938 -0.102 -6.356 1.00 0.00 N ATOM 0 H ARG A 9 -3.951 -2.056 -2.931 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.360 -0.173 -4.134 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.252 -0.286 -3.279 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.628 1.205 -3.956 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.995 0.371 -6.006 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.732 -0.808 -5.717 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.564 -2.165 -6.239 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.574 -2.186 -4.486 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.593 -1.014 -4.476 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.119 -0.902 -7.688 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.551 -0.194 -8.443 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.421 -0.106 -5.458 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.410 0.254 -7.187 1.00 0.00 H new ATOM 165 N LEU A 10 -3.157 0.696 -1.081 1.00 0.00 N ATOM 166 CA LEU A 10 -2.862 1.649 -0.015 1.00 0.00 C ATOM 167 C LEU A 10 -1.591 1.259 0.733 1.00 0.00 C ATOM 168 O LEU A 10 -0.894 2.115 1.277 1.00 0.00 O ATOM 169 CB LEU A 10 -4.038 1.738 0.960 1.00 0.00 C ATOM 170 CG LEU A 10 -4.392 0.431 1.672 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.596 0.293 2.960 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.886 0.370 1.959 1.00 0.00 C ATOM 0 H LEU A 10 -3.707 -0.111 -0.786 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.704 2.626 -0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.810 2.493 1.712 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.916 2.086 0.415 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.132 -0.400 1.017 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.861 -0.642 3.453 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.530 0.293 2.731 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.825 1.129 3.621 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.121 -0.566 2.466 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.169 1.208 2.596 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.439 0.424 1.021 1.00 0.00 H new ATOM 184 N ALA A 11 -1.292 -0.036 0.755 1.00 0.00 N ATOM 185 CA ALA A 11 -0.102 -0.534 1.436 1.00 0.00 C ATOM 186 C ALA A 11 1.169 -0.115 0.704 1.00 0.00 C ATOM 187 O ALA A 11 2.243 -0.037 1.302 1.00 0.00 O ATOM 188 CB ALA A 11 -0.163 -2.049 1.565 1.00 0.00 C ATOM 0 H ALA A 11 -1.857 -0.759 0.309 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.076 -0.095 2.433 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.731 -2.407 2.075 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.046 -2.330 2.140 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.219 -2.497 0.573 1.00 0.00 H new