USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 60 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 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.056 X(o=-0.056,f=-0.34) USER MOD Single : A 18 GLN : amide:sc= -0.0115 X(o=-0.011,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.199 X(o=-0.2,f=0.028) USER MOD ----------------------------------------------------------------- ATOM 48 N GLN A 15 2.953 -3.779 -3.333 1.00 0.00 N ATOM 49 CA GLN A 15 2.083 -3.214 -4.352 1.00 0.00 C ATOM 50 C GLN A 15 2.243 -1.693 -4.400 1.00 0.00 C ATOM 51 O GLN A 15 1.590 -1.022 -5.199 1.00 0.00 O ATOM 52 CB GLN A 15 0.625 -3.605 -4.106 1.00 0.00 C ATOM 53 CG GLN A 15 0.110 -3.007 -2.795 1.00 0.00 C ATOM 54 CD GLN A 15 -0.509 -4.087 -1.906 1.00 0.00 C ATOM 55 OE1 GLN A 15 0.172 -4.820 -1.208 1.00 0.00 O ATOM 56 NE2 GLN A 15 -1.837 -4.145 -1.970 1.00 0.00 N ATOM 0 HA GLN A 15 2.375 -3.622 -5.320 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.007 -3.259 -4.935 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.537 -4.691 -4.074 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.930 -2.521 -2.266 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.632 -2.238 -3.009 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.347 -3.502 -2.575 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.345 -4.833 -1.414 1.00 0.00 H new ATOM 65 N TYR A 16 3.114 -1.192 -3.536 1.00 0.00 N ATOM 66 CA TYR A 16 3.367 0.236 -3.470 1.00 0.00 C ATOM 67 C TYR A 16 4.710 0.586 -4.116 1.00 0.00 C ATOM 68 O TYR A 16 5.014 1.758 -4.328 1.00 0.00 O ATOM 69 CB TYR A 16 3.425 0.586 -1.982 1.00 0.00 C ATOM 70 CG TYR A 16 3.300 2.083 -1.690 1.00 0.00 C ATOM 71 CD1 TYR A 16 2.065 2.697 -1.748 1.00 0.00 C ATOM 72 CD2 TYR A 16 4.422 2.819 -1.368 1.00 0.00 C ATOM 73 CE1 TYR A 16 1.948 4.106 -1.473 1.00 0.00 C ATOM 74 CE2 TYR A 16 4.305 4.227 -1.092 1.00 0.00 C ATOM 75 CZ TYR A 16 3.074 4.802 -1.159 1.00 0.00 C ATOM 76 OH TYR A 16 2.962 6.132 -0.899 1.00 0.00 O ATOM 0 H TYR A 16 3.654 -1.751 -2.875 1.00 0.00 H new ATOM 0 HA TYR A 16 2.590 0.788 -4.000 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.626 0.057 -1.463 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.367 0.223 -1.570 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.187 2.121 -2.000 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.388 2.339 -1.323 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.988 4.599 -1.515 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.175 4.814 -0.837 1.00 0.00 H new ATOM 0 HH TYR A 16 3.846 6.500 -0.688 1.00 0.00 H new ATOM 86 N GLN A 17 5.476 -0.454 -4.412 1.00 0.00 N ATOM 87 CA GLN A 17 6.779 -0.272 -5.030 1.00 0.00 C ATOM 88 C GLN A 17 6.761 -0.792 -6.468 1.00 0.00 C ATOM 89 O GLN A 17 7.785 -1.238 -6.983 1.00 0.00 O ATOM 90 CB GLN A 17 7.873 -0.959 -4.212 1.00 0.00 C ATOM 91 CG GLN A 17 8.835 0.068 -3.609 1.00 0.00 C ATOM 92 CD GLN A 17 8.316 0.581 -2.263 1.00 0.00 C ATOM 93 OE1 GLN A 17 7.894 -0.176 -1.404 1.00 0.00 O ATOM 94 NE2 GLN A 17 8.373 1.902 -2.129 1.00 0.00 N ATOM 0 H GLN A 17 5.220 -1.425 -4.235 1.00 0.00 H new ATOM 0 HA GLN A 17 7.004 0.794 -5.053 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.420 -1.549 -3.416 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.426 -1.651 -4.847 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.818 -0.384 -3.476 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.959 0.904 -4.298 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.738 2.476 -2.889 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.052 2.341 -1.266 1.00 0.00 H new ATOM 103 N GLN A 18 5.586 -0.717 -7.076 1.00 0.00 N ATOM 104 CA GLN A 18 5.422 -1.175 -8.446 1.00 0.00 C ATOM 105 C GLN A 18 4.721 -0.103 -9.283 1.00 0.00 C ATOM 106 O GLN A 18 4.394 -0.334 -10.446 1.00 0.00 O ATOM 107 CB GLN A 18 4.654 -2.498 -8.493 1.00 0.00 C ATOM 108 CG GLN A 18 5.528 -3.619 -9.056 1.00 0.00 C ATOM 109 CD GLN A 18 5.310 -3.783 -10.562 1.00 0.00 C ATOM 110 OE1 GLN A 18 4.289 -4.269 -11.018 1.00 0.00 O ATOM 111 NE2 GLN A 18 6.324 -3.349 -11.305 1.00 0.00 N ATOM 0 H GLN A 18 4.739 -0.346 -6.646 1.00 0.00 H new ATOM 0 HA GLN A 18 6.410 -1.351 -8.871 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.317 -2.763 -7.491 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.762 -2.383 -9.109 1.00 0.00 H new ATOM 0 HG2 GLN A 18 6.577 -3.400 -8.859 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.297 -4.555 -8.548 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.151 -2.952 -10.858 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.275 -3.413 -12.322 1.00 0.00 H new ATOM 120 N HIS A 19 4.509 1.046 -8.658 1.00 0.00 N ATOM 121 CA HIS A 19 3.853 2.154 -9.331 1.00 0.00 C ATOM 122 C HIS A 19 4.845 3.304 -9.513 1.00 0.00 C ATOM 123 O HIS A 19 4.574 4.252 -10.248 1.00 0.00 O ATOM 124 CB HIS A 19 2.589 2.574 -8.579 1.00 0.00 C ATOM 125 CG HIS A 19 1.430 1.620 -8.743 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.536 1.700 -9.797 1.00 0.00 N ATOM 127 CD2 HIS A 19 1.030 0.563 -7.978 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.358 0.732 -9.661 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.050 0.029 -8.533 1.00 0.00 N ATOM 0 H HIS A 19 4.780 1.233 -7.693 1.00 0.00 H new ATOM 0 HA HIS A 19 3.528 1.841 -10.323 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.823 2.666 -7.518 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.285 3.562 -8.925 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.511 0.220 -7.074 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.185 0.534 -10.326 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.566 -0.775 -8.175 1.00 0.00 H new ATOM 137 N GLY A 20 5.974 3.183 -8.830 1.00 0.00 N ATOM 138 CA GLY A 20 7.008 4.201 -8.907 1.00 0.00 C ATOM 139 C GLY A 20 6.451 5.576 -8.533 1.00 0.00 C ATOM 140 O GLY A 20 6.797 6.580 -9.156 1.00 0.00 O ATOM 0 H GLY A 20 6.195 2.395 -8.221 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.829 3.943 -8.238 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.418 4.233 -9.916 1.00 0.00 H new ATOM 144 N ARG A 21 5.600 5.580 -7.519 1.00 0.00 N ATOM 145 CA ARG A 21 4.992 6.816 -7.056 1.00 0.00 C ATOM 146 C ARG A 21 5.864 7.465 -5.979 1.00 0.00 C ATOM 147 O ARG A 21 5.392 8.305 -5.216 1.00 0.00 O ATOM 148 CB ARG A 21 3.595 6.563 -6.486 1.00 0.00 C ATOM 149 CG ARG A 21 2.513 7.041 -7.457 1.00 0.00 C ATOM 150 CD ARG A 21 1.204 7.333 -6.719 1.00 0.00 C ATOM 151 NE ARG A 21 0.672 8.650 -7.133 1.00 0.00 N ATOM 152 CZ ARG A 21 -0.107 8.844 -8.219 1.00 0.00 C ATOM 153 NH1 ARG A 21 -0.451 7.805 -9.009 1.00 0.00 N ATOM 154 NH2 ARG A 21 -0.525 10.065 -8.496 1.00 0.00 N ATOM 0 H ARG A 21 5.316 4.746 -7.004 1.00 0.00 H new ATOM 0 HA ARG A 21 4.907 7.485 -7.912 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.466 5.499 -6.287 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.488 7.081 -5.533 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.853 7.940 -7.972 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.343 6.282 -8.220 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.474 6.553 -6.934 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.374 7.322 -5.642 1.00 0.00 H new ATOM 0 HE ARG A 21 0.908 9.462 -6.563 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.122 6.865 -8.787 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.040 7.960 -9.827 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.259 10.844 -7.894 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.114 10.229 -9.312 1.00 0.00 H new ATOM 167 N ALA A 22 7.123 7.051 -5.953 1.00 0.00 N ATOM 168 CA ALA A 22 8.065 7.582 -4.983 1.00 0.00 C ATOM 169 C ALA A 22 9.487 7.198 -5.398 1.00 0.00 C ATOM 170 O ALA A 22 10.376 8.047 -5.439 1.00 0.00 O ATOM 171 CB ALA A 22 7.706 7.068 -3.588 1.00 0.00 C ATOM 0 H ALA A 22 7.512 6.354 -6.588 1.00 0.00 H new ATOM 0 HA ALA A 22 8.012 8.670 -4.952 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.413 7.467 -2.860 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.698 7.392 -3.329 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.751 5.979 -3.579 1.00 0.00 H new