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= -0.0614 X(o=-0.061,f=-0.4) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.12 X(o=-1.1,f=-0.62) USER MOD Single : A 18 GLN : amide:sc= -0.196 K(o=-0.2,f=-1) USER MOD Single : A 19 HIS : no HD1:sc=-0.00039 X(o=-0.00039,f=0) USER MOD ----------------------------------------------------------------- ATOM 48 N GLN A 15 3.017 -4.357 -3.661 1.00 0.00 N ATOM 49 CA GLN A 15 2.523 -3.712 -4.866 1.00 0.00 C ATOM 50 C GLN A 15 2.815 -2.211 -4.824 1.00 0.00 C ATOM 51 O GLN A 15 2.534 -1.494 -5.782 1.00 0.00 O ATOM 52 CB GLN A 15 1.026 -3.974 -5.053 1.00 0.00 C ATOM 53 CG GLN A 15 0.789 -5.112 -6.049 1.00 0.00 C ATOM 54 CD GLN A 15 -0.270 -6.085 -5.527 1.00 0.00 C ATOM 55 OE1 GLN A 15 -1.200 -5.715 -4.830 1.00 0.00 O ATOM 56 NE2 GLN A 15 -0.076 -7.347 -5.901 1.00 0.00 N ATOM 0 HA GLN A 15 3.044 -4.139 -5.723 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.575 -4.226 -4.093 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.536 -3.067 -5.408 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.470 -4.701 -7.007 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.723 -5.646 -6.226 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.724 -7.588 -6.486 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.727 -8.073 -5.603 1.00 0.00 H new ATOM 65 N TYR A 16 3.376 -1.781 -3.703 1.00 0.00 N ATOM 66 CA TYR A 16 3.710 -0.379 -3.523 1.00 0.00 C ATOM 67 C TYR A 16 4.883 0.025 -4.419 1.00 0.00 C ATOM 68 O TYR A 16 4.983 1.178 -4.835 1.00 0.00 O ATOM 69 CB TYR A 16 4.126 -0.228 -2.059 1.00 0.00 C ATOM 70 CG TYR A 16 5.566 -0.660 -1.774 1.00 0.00 C ATOM 71 CD1 TYR A 16 5.870 -1.999 -1.630 1.00 0.00 C ATOM 72 CD2 TYR A 16 6.562 0.289 -1.662 1.00 0.00 C ATOM 73 CE1 TYR A 16 7.225 -2.406 -1.363 1.00 0.00 C ATOM 74 CE2 TYR A 16 7.917 -0.117 -1.394 1.00 0.00 C ATOM 75 CZ TYR A 16 8.182 -1.445 -1.258 1.00 0.00 C ATOM 76 OH TYR A 16 9.462 -1.828 -1.005 1.00 0.00 O ATOM 0 H TYR A 16 3.608 -2.380 -2.910 1.00 0.00 H new ATOM 0 HA TYR A 16 2.861 0.254 -3.783 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.005 0.814 -1.763 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.451 -0.817 -1.438 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.091 -2.742 -1.718 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.325 1.336 -1.775 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.476 -3.450 -1.249 1.00 0.00 H new ATOM 0 HE2 TYR A 16 8.705 0.616 -1.303 1.00 0.00 H new ATOM 0 HH TYR A 16 10.037 -1.036 -0.957 1.00 0.00 H new ATOM 86 N GLN A 17 5.741 -0.948 -4.690 1.00 0.00 N ATOM 87 CA GLN A 17 6.903 -0.709 -5.528 1.00 0.00 C ATOM 88 C GLN A 17 6.569 -0.998 -6.994 1.00 0.00 C ATOM 89 O GLN A 17 7.427 -1.441 -7.754 1.00 0.00 O ATOM 90 CB GLN A 17 8.096 -1.545 -5.063 1.00 0.00 C ATOM 91 CG GLN A 17 9.402 -1.014 -5.657 1.00 0.00 C ATOM 92 CD GLN A 17 9.688 0.408 -5.171 1.00 0.00 C ATOM 93 OE1 GLN A 17 10.293 0.627 -4.134 1.00 0.00 O ATOM 94 NE2 GLN A 17 9.220 1.359 -5.973 1.00 0.00 N ATOM 0 H GLN A 17 5.654 -1.903 -4.344 1.00 0.00 H new ATOM 0 HA GLN A 17 7.181 0.341 -5.439 1.00 0.00 H new ATOM 0 HB2 GLN A 17 8.154 -1.529 -3.975 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.954 -2.584 -5.359 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.226 -1.670 -5.377 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.341 -1.025 -6.745 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.722 1.107 -6.827 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.359 2.341 -5.735 1.00 0.00 H new ATOM 103 N GLN A 18 5.318 -0.733 -7.345 1.00 0.00 N ATOM 104 CA GLN A 18 4.861 -0.959 -8.706 1.00 0.00 C ATOM 105 C GLN A 18 4.144 0.284 -9.237 1.00 0.00 C ATOM 106 O GLN A 18 3.590 0.263 -10.335 1.00 0.00 O ATOM 107 CB GLN A 18 3.955 -2.190 -8.783 1.00 0.00 C ATOM 108 CG GLN A 18 4.634 -3.323 -9.555 1.00 0.00 C ATOM 109 CD GLN A 18 4.012 -3.489 -10.943 1.00 0.00 C ATOM 110 OE1 GLN A 18 2.818 -3.328 -11.140 1.00 0.00 O ATOM 111 NE2 GLN A 18 4.884 -3.819 -11.890 1.00 0.00 N ATOM 0 H GLN A 18 4.608 -0.365 -6.712 1.00 0.00 H new ATOM 0 HA GLN A 18 5.731 -1.150 -9.334 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.708 -2.528 -7.776 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.016 -1.925 -9.270 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.699 -3.114 -9.652 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.541 -4.255 -8.997 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.870 -3.938 -11.657 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.568 -3.953 -12.850 1.00 0.00 H new ATOM 120 N HIS A 19 4.176 1.336 -8.433 1.00 0.00 N ATOM 121 CA HIS A 19 3.535 2.585 -8.808 1.00 0.00 C ATOM 122 C HIS A 19 4.603 3.640 -9.104 1.00 0.00 C ATOM 123 O HIS A 19 4.301 4.693 -9.662 1.00 0.00 O ATOM 124 CB HIS A 19 2.542 3.031 -7.733 1.00 0.00 C ATOM 125 CG HIS A 19 1.259 2.236 -7.716 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.168 2.554 -8.506 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.903 1.133 -6.996 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.795 1.676 -8.265 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.337 0.797 -7.327 1.00 0.00 N ATOM 0 H HIS A 19 4.636 1.349 -7.523 1.00 0.00 H new ATOM 0 HA HIS A 19 2.953 2.441 -9.719 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.020 2.952 -6.756 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.304 4.083 -7.887 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.526 0.620 -6.278 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.770 1.659 -8.729 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.862 0.011 -6.943 1.00 0.00 H new ATOM 137 N GLY A 20 5.829 3.320 -8.716 1.00 0.00 N ATOM 138 CA GLY A 20 6.942 4.228 -8.931 1.00 0.00 C ATOM 139 C GLY A 20 6.521 5.680 -8.693 1.00 0.00 C ATOM 140 O GLY A 20 7.021 6.590 -9.352 1.00 0.00 O ATOM 0 H GLY A 20 6.076 2.445 -8.254 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.762 3.969 -8.261 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.315 4.116 -9.949 1.00 0.00 H new ATOM 144 N ARG A 21 5.605 5.849 -7.751 1.00 0.00 N ATOM 145 CA ARG A 21 5.111 7.175 -7.419 1.00 0.00 C ATOM 146 C ARG A 21 6.126 7.916 -6.546 1.00 0.00 C ATOM 147 O ARG A 21 5.893 9.056 -6.150 1.00 0.00 O ATOM 148 CB ARG A 21 3.775 7.094 -6.677 1.00 0.00 C ATOM 149 CG ARG A 21 2.610 7.427 -7.612 1.00 0.00 C ATOM 150 CD ARG A 21 1.267 7.158 -6.930 1.00 0.00 C ATOM 151 NE ARG A 21 0.449 8.392 -6.917 1.00 0.00 N ATOM 152 CZ ARG A 21 -0.617 8.586 -6.113 1.00 0.00 C ATOM 153 NH1 ARG A 21 -1.004 7.626 -5.246 1.00 0.00 N ATOM 154 NH2 ARG A 21 -1.275 9.728 -6.186 1.00 0.00 N ATOM 0 H ARG A 21 5.192 5.091 -7.208 1.00 0.00 H new ATOM 0 HA ARG A 21 4.964 7.718 -8.353 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.642 6.093 -6.267 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.780 7.786 -5.835 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.667 8.473 -7.912 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.686 6.831 -8.521 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.735 6.365 -7.456 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.431 6.810 -5.910 1.00 0.00 H new ATOM 0 HE ARG A 21 0.708 9.143 -7.557 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.489 6.747 -5.196 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.811 7.780 -4.641 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.975 10.448 -6.843 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.083 9.890 -5.585 1.00 0.00 H new ATOM 167 N ALA A 22 7.230 7.237 -6.272 1.00 0.00 N ATOM 168 CA ALA A 22 8.282 7.817 -5.454 1.00 0.00 C ATOM 169 C ALA A 22 9.532 6.939 -5.540 1.00 0.00 C ATOM 170 O ALA A 22 10.521 7.320 -6.165 1.00 0.00 O ATOM 171 CB ALA A 22 7.780 7.979 -4.017 1.00 0.00 C ATOM 0 H ALA A 22 7.419 6.291 -6.602 1.00 0.00 H new ATOM 0 HA ALA A 22 8.550 8.808 -5.819 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.569 8.414 -3.403 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.909 8.635 -4.007 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.504 7.004 -3.616 1.00 0.00 H new