USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 71 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 6 HIS : no HD1:sc= -0.0211 X(o=-0.021,f=-0.11) USER MOD Single : A 8 SER OG : rot 62:sc= 1.23 USER MOD Single : A 10 TYR OH : rot -126:sc= 0.332 USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 -3.422 1.274 -8.807 1.00 1.00 N ATOM 26 CA GLU A 3 -3.173 0.039 -8.083 1.00 1.00 C ATOM 27 C GLU A 3 -1.875 0.146 -7.281 1.00 1.00 C ATOM 28 O GLU A 3 -1.698 -0.552 -6.284 1.00 1.00 O ATOM 29 CB GLU A 3 -3.132 -1.157 -9.037 1.00 1.00 C ATOM 30 CG GLU A 3 -2.170 -0.898 -10.198 1.00 1.00 C ATOM 31 CD GLU A 3 -2.932 -0.505 -11.465 1.00 1.00 C ATOM 32 OE1 GLU A 3 -3.411 0.649 -11.504 1.00 1.00 O ATOM 33 OE2 GLU A 3 -3.019 -1.368 -12.366 1.00 1.00 O ATOM 0 HA GLU A 3 -3.995 -0.123 -7.386 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -2.821 -2.050 -8.494 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -4.132 -1.352 -9.425 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -1.473 -0.104 -9.928 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -1.576 -1.792 -10.389 1.00 1.00 H new ATOM 40 N PHE A 4 -1.000 1.025 -7.747 1.00 1.00 N ATOM 41 CA PHE A 4 0.240 1.295 -7.039 1.00 1.00 C ATOM 42 C PHE A 4 -0.037 1.857 -5.643 1.00 1.00 C ATOM 43 O PHE A 4 0.573 1.428 -4.665 1.00 1.00 O ATOM 44 CB PHE A 4 1.003 2.340 -7.854 1.00 1.00 C ATOM 45 CG PHE A 4 2.264 2.867 -7.166 1.00 1.00 C ATOM 46 CD1 PHE A 4 3.447 2.214 -7.321 1.00 1.00 C ATOM 47 CD2 PHE A 4 2.202 3.989 -6.400 1.00 1.00 C ATOM 48 CE1 PHE A 4 4.617 2.703 -6.682 1.00 1.00 C ATOM 49 CE2 PHE A 4 3.372 4.478 -5.761 1.00 1.00 C ATOM 50 CZ PHE A 4 4.555 3.825 -5.916 1.00 1.00 C ATOM 0 H PHE A 4 -1.125 1.560 -8.607 1.00 1.00 H new ATOM 0 HA PHE A 4 0.811 0.373 -6.924 1.00 1.00 H new ATOM 0 HB2 PHE A 4 1.280 1.905 -8.814 1.00 1.00 H new ATOM 0 HB3 PHE A 4 0.339 3.178 -8.064 1.00 1.00 H new ATOM 0 HD1 PHE A 4 3.496 1.324 -7.930 1.00 1.00 H new ATOM 0 HD2 PHE A 4 1.263 4.508 -6.278 1.00 1.00 H new ATOM 0 HE1 PHE A 4 5.556 2.184 -6.804 1.00 1.00 H new ATOM 0 HE2 PHE A 4 3.323 5.368 -5.152 1.00 1.00 H new ATOM 0 HZ PHE A 4 5.445 4.197 -5.431 1.00 1.00 H new ATOM 60 N ARG A 5 -0.958 2.808 -5.595 1.00 1.00 N ATOM 61 CA ARG A 5 -1.307 3.450 -4.339 1.00 1.00 C ATOM 62 C ARG A 5 -2.078 2.479 -3.443 1.00 1.00 C ATOM 63 O ARG A 5 -1.906 2.482 -2.225 1.00 1.00 O ATOM 64 CB ARG A 5 -2.157 4.700 -4.576 1.00 1.00 C ATOM 65 CG ARG A 5 -1.283 5.889 -4.981 1.00 1.00 C ATOM 66 CD ARG A 5 -2.143 7.096 -5.363 1.00 1.00 C ATOM 67 NE ARG A 5 -2.837 6.837 -6.644 1.00 1.00 N ATOM 68 CZ ARG A 5 -3.720 7.677 -7.203 1.00 1.00 C ATOM 69 NH1 ARG A 5 -4.014 8.838 -6.601 1.00 1.00 N ATOM 70 NH2 ARG A 5 -4.308 7.356 -8.363 1.00 1.00 N ATOM 0 H ARG A 5 -1.474 3.150 -6.406 1.00 1.00 H new ATOM 0 HA ARG A 5 -0.379 3.744 -3.848 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -2.892 4.502 -5.356 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -2.712 4.944 -3.670 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -0.621 6.156 -4.157 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -0.649 5.609 -5.822 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -2.873 7.296 -4.578 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -1.518 7.985 -5.451 1.00 1.00 H new ATOM 0 HE ARG A 5 -2.631 5.965 -7.132 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -3.566 9.082 -5.718 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -4.686 9.477 -7.026 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -4.084 6.473 -8.821 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -4.980 7.995 -8.788 1.00 1.00 H new ATOM 84 N HIS A 6 -2.913 1.672 -4.081 1.00 1.00 N ATOM 85 CA HIS A 6 -3.702 0.688 -3.358 1.00 1.00 C ATOM 86 C HIS A 6 -2.771 -0.316 -2.677 1.00 1.00 C ATOM 87 O HIS A 6 -2.929 -0.610 -1.493 1.00 1.00 O ATOM 88 CB HIS A 6 -4.719 0.020 -4.286 1.00 1.00 C ATOM 89 CG HIS A 6 -5.755 0.965 -4.845 1.00 1.00 C ATOM 90 ND1 HIS A 6 -6.245 2.046 -4.134 1.00 1.00 N ATOM 91 CD2 HIS A 6 -6.387 0.981 -6.054 1.00 1.00 C ATOM 92 CE1 HIS A 6 -7.132 2.677 -4.890 1.00 1.00 C ATOM 93 NE2 HIS A 6 -7.219 2.014 -6.079 1.00 1.00 N ATOM 0 H HIS A 6 -3.061 1.679 -5.090 1.00 1.00 H new ATOM 0 HA HIS A 6 -4.280 1.182 -2.577 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -4.187 -0.450 -5.113 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -5.225 -0.776 -3.740 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -6.236 0.273 -6.855 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -7.688 3.561 -4.613 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -7.824 2.270 -6.859 1.00 1.00 H new ATOM 101 N ASP A 7 -1.820 -0.815 -3.453 1.00 1.00 N ATOM 102 CA ASP A 7 -0.891 -1.814 -2.952 1.00 1.00 C ATOM 103 C ASP A 7 -0.035 -1.197 -1.844 1.00 1.00 C ATOM 104 O ASP A 7 0.219 -1.834 -0.823 1.00 1.00 O ATOM 105 CB ASP A 7 0.046 -2.299 -4.059 1.00 1.00 C ATOM 106 CG ASP A 7 1.021 -3.402 -3.643 1.00 1.00 C ATOM 107 OD1 ASP A 7 0.528 -4.509 -3.335 1.00 1.00 O ATOM 108 OD2 ASP A 7 2.237 -3.114 -3.642 1.00 1.00 O ATOM 0 H ASP A 7 -1.673 -0.546 -4.426 1.00 1.00 H new ATOM 0 HA ASP A 7 -1.472 -2.657 -2.577 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -0.557 -2.662 -4.891 1.00 1.00 H new ATOM 0 HB3 ASP A 7 0.619 -1.448 -4.428 1.00 1.00 H new ATOM 113 N SER A 8 0.387 0.036 -2.084 1.00 1.00 N ATOM 114 CA SER A 8 1.183 0.758 -1.106 1.00 1.00 C ATOM 115 C SER A 8 0.422 0.856 0.218 1.00 1.00 C ATOM 116 O SER A 8 0.990 0.620 1.284 1.00 1.00 O ATOM 117 CB SER A 8 1.545 2.155 -1.613 1.00 1.00 C ATOM 118 OG SER A 8 2.366 2.104 -2.777 1.00 1.00 O ATOM 0 H SER A 8 0.193 0.553 -2.941 1.00 1.00 H new ATOM 0 HA SER A 8 2.110 0.207 -0.946 1.00 1.00 H new ATOM 0 HB2 SER A 8 0.632 2.707 -1.837 1.00 1.00 H new ATOM 0 HB3 SER A 8 2.064 2.703 -0.827 1.00 1.00 H new ATOM 0 HG SER A 8 1.876 1.665 -3.504 1.00 1.00 H new ATOM 124 N GLY A 9 -0.852 1.203 0.108 1.00 1.00 N ATOM 125 CA GLY A 9 -1.693 1.346 1.285 1.00 1.00 C ATOM 126 C GLY A 9 -1.792 0.026 2.052 1.00 1.00 C ATOM 127 O GLY A 9 -1.643 0.001 3.272 1.00 1.00 O ATOM 0 H GLY A 9 -1.322 1.389 -0.778 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.285 2.119 1.936 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.689 1.673 0.987 1.00 1.00 H new ATOM 131 N TYR A 10 -2.043 -1.038 1.304 1.00 1.00 N ATOM 132 CA TYR A 10 -2.186 -2.355 1.901 1.00 1.00 C ATOM 133 C TYR A 10 -0.904 -2.770 2.626 1.00 1.00 C ATOM 134 O TYR A 10 -0.952 -3.225 3.768 1.00 1.00 O ATOM 135 CB TYR A 10 -2.435 -3.320 0.740 1.00 1.00 C ATOM 136 CG TYR A 10 -1.607 -4.605 0.809 1.00 1.00 C ATOM 137 CD1 TYR A 10 -1.765 -5.471 1.871 1.00 1.00 C ATOM 138 CD2 TYR A 10 -0.703 -4.897 -0.191 1.00 1.00 C ATOM 139 CE1 TYR A 10 -0.986 -6.680 1.936 1.00 1.00 C ATOM 140 CE2 TYR A 10 0.077 -6.106 -0.126 1.00 1.00 C ATOM 141 CZ TYR A 10 -0.103 -6.938 0.934 1.00 1.00 C ATOM 142 OH TYR A 10 0.633 -8.080 0.996 1.00 1.00 O ATOM 0 H TYR A 10 -2.151 -1.015 0.290 1.00 1.00 H new ATOM 0 HA TYR A 10 -2.996 -2.360 2.630 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -3.493 -3.582 0.720 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -2.216 -2.809 -0.197 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -2.473 -5.242 2.654 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.580 -4.219 -1.023 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -1.100 -7.367 2.762 1.00 1.00 H new ATOM 0 HE2 TYR A 10 0.789 -6.346 -0.902 1.00 1.00 H new ATOM 0 HH TYR A 10 1.585 -7.860 0.922 1.00 1.00 H new ATOM 152 N GLU A 11 0.212 -2.598 1.933 1.00 1.00 N ATOM 153 CA GLU A 11 1.501 -2.990 2.480 1.00 1.00 C ATOM 154 C GLU A 11 1.767 -2.249 3.792 1.00 1.00 C ATOM 155 O GLU A 11 2.120 -2.866 4.796 1.00 1.00 O ATOM 156 CB GLU A 11 2.623 -2.739 1.471 1.00 1.00 C ATOM 157 CG GLU A 11 2.771 -3.921 0.511 1.00 1.00 C ATOM 158 CD GLU A 11 3.176 -5.191 1.263 1.00 1.00 C ATOM 159 OE1 GLU A 11 3.719 -5.041 2.379 1.00 1.00 O ATOM 160 OE2 GLU A 11 2.933 -6.283 0.705 1.00 1.00 O ATOM 0 H GLU A 11 0.251 -2.193 0.998 1.00 1.00 H new ATOM 0 HA GLU A 11 1.477 -4.060 2.688 1.00 1.00 H new ATOM 0 HB2 GLU A 11 2.412 -1.831 0.906 1.00 1.00 H new ATOM 0 HB3 GLU A 11 3.562 -2.575 1.999 1.00 1.00 H new ATOM 0 HG2 GLU A 11 1.830 -4.089 -0.013 1.00 1.00 H new ATOM 0 HG3 GLU A 11 3.520 -3.688 -0.246 1.00 1.00 H new ATOM 167 N VAL A 12 1.589 -0.937 3.741 1.00 1.00 N ATOM 168 CA VAL A 12 1.890 -0.096 4.887 1.00 1.00 C ATOM 169 C VAL A 12 0.969 -0.476 6.048 1.00 1.00 C ATOM 170 O VAL A 12 1.395 -0.494 7.202 1.00 1.00 O ATOM 171 CB VAL A 12 1.781 1.379 4.496 1.00 1.00 C ATOM 172 CG1 VAL A 12 1.724 2.272 5.737 1.00 1.00 C ATOM 173 CG2 VAL A 12 2.934 1.789 3.578 1.00 1.00 C ATOM 0 H VAL A 12 1.240 -0.436 2.924 1.00 1.00 H new ATOM 0 HA VAL A 12 2.916 -0.256 5.220 1.00 1.00 H new ATOM 0 HB VAL A 12 0.850 1.512 3.945 1.00 1.00 H new ATOM 0 HG11 VAL A 12 1.647 3.315 5.431 1.00 1.00 H new ATOM 0 HG12 VAL A 12 0.855 2.005 6.338 1.00 1.00 H new ATOM 0 HG13 VAL A 12 2.630 2.133 6.327 1.00 1.00 H new ATOM 0 HG21 VAL A 12 2.833 2.842 3.315 1.00 1.00 H new ATOM 0 HG22 VAL A 12 3.882 1.633 4.093 1.00 1.00 H new ATOM 0 HG23 VAL A 12 2.910 1.184 2.671 1.00 1.00 H new