USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 116 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -0:sc= -0.0729 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot -150:sc= -0.0435 USER MOD ----------------------------------------------------------------- ATOM 82 N ARG A 5 5.579 -6.974 -5.090 1.00 61.32 N ATOM 83 CA ARG A 5 4.931 -7.147 -6.385 1.00 32.35 C ATOM 84 C ARG A 5 5.856 -6.714 -7.518 1.00 52.11 C ATOM 85 O ARG A 5 6.021 -7.429 -8.506 1.00 74.44 O ATOM 86 CB ARG A 5 3.630 -6.345 -6.438 1.00 53.54 C ATOM 87 CG ARG A 5 2.827 -6.571 -7.709 1.00 52.40 C ATOM 88 CD ARG A 5 2.162 -7.938 -7.712 1.00 64.52 C ATOM 89 NE ARG A 5 0.951 -7.957 -8.528 1.00 1.32 N ATOM 90 CZ ARG A 5 0.063 -8.944 -8.502 1.00 54.12 C ATOM 91 NH1 ARG A 5 0.249 -9.987 -7.706 1.00 20.51 N ATOM 92 NH2 ARG A 5 -1.015 -8.888 -9.274 1.00 33.20 N ATOM 0 HA ARG A 5 4.703 -8.205 -6.511 1.00 32.35 H new ATOM 0 HB2 ARG A 5 3.015 -6.609 -5.578 1.00 53.54 H new ATOM 0 HB3 ARG A 5 3.863 -5.284 -6.349 1.00 53.54 H new ATOM 0 HG2 ARG A 5 2.067 -5.795 -7.803 1.00 52.40 H new ATOM 0 HG3 ARG A 5 3.482 -6.482 -8.575 1.00 52.40 H new ATOM 0 HD2 ARG A 5 2.864 -8.682 -8.089 1.00 64.52 H new ATOM 0 HD3 ARG A 5 1.914 -8.223 -6.689 1.00 64.52 H new ATOM 0 HE ARG A 5 0.778 -7.169 -9.152 1.00 1.32 H new ATOM 0 HH11 ARG A 5 1.076 -10.033 -7.111 1.00 20.51 H new ATOM 0 HH12 ARG A 5 -0.435 -10.743 -7.688 1.00 20.51 H new ATOM 0 HH21 ARG A 5 -1.162 -8.087 -9.888 1.00 33.20 H new ATOM 0 HH22 ARG A 5 -1.697 -9.646 -9.254 1.00 33.20 H new ATOM 106 N TYR A 6 6.456 -5.538 -7.368 1.00 71.41 N ATOM 107 CA TYR A 6 7.362 -5.008 -8.380 1.00 72.11 C ATOM 108 C TYR A 6 8.607 -5.880 -8.507 1.00 61.24 C ATOM 109 O TYR A 6 9.244 -5.925 -9.561 1.00 13.40 O ATOM 110 CB TYR A 6 7.763 -3.573 -8.034 1.00 24.43 C ATOM 111 CG TYR A 6 6.607 -2.600 -8.050 1.00 54.13 C ATOM 112 CD1 TYR A 6 5.688 -2.600 -9.092 1.00 74.12 C ATOM 113 CD2 TYR A 6 6.432 -1.680 -7.023 1.00 63.52 C ATOM 114 CE1 TYR A 6 4.630 -1.712 -9.112 1.00 12.13 C ATOM 115 CE2 TYR A 6 5.376 -0.790 -7.034 1.00 5.54 C ATOM 116 CZ TYR A 6 4.478 -0.809 -8.080 1.00 43.22 C ATOM 117 OH TYR A 6 3.425 0.077 -8.095 1.00 61.42 O ATOM 0 H TYR A 6 6.331 -4.934 -6.556 1.00 71.41 H new ATOM 0 HA TYR A 6 6.840 -5.011 -9.337 1.00 72.11 H new ATOM 0 HB2 TYR A 6 8.223 -3.562 -7.046 1.00 24.43 H new ATOM 0 HB3 TYR A 6 8.520 -3.236 -8.742 1.00 24.43 H new ATOM 0 HD1 TYR A 6 5.803 -3.307 -9.901 1.00 74.12 H new ATOM 0 HD2 TYR A 6 7.134 -1.661 -6.202 1.00 63.52 H new ATOM 0 HE1 TYR A 6 3.926 -1.725 -9.931 1.00 12.13 H new ATOM 0 HE2 TYR A 6 5.254 -0.083 -6.227 1.00 5.54 H new ATOM 0 HH TYR A 6 3.462 0.643 -7.296 1.00 61.42 H new ATOM 127 N LEU A 7 8.949 -6.573 -7.427 1.00 33.22 N ATOM 128 CA LEU A 7 10.118 -7.446 -7.415 1.00 54.14 C ATOM 129 C LEU A 7 9.785 -8.810 -8.012 1.00 14.22 C ATOM 130 O LEU A 7 10.660 -9.502 -8.531 1.00 41.23 O ATOM 131 CB LEU A 7 10.639 -7.615 -5.987 1.00 52.42 C ATOM 132 CG LEU A 7 11.584 -6.523 -5.484 1.00 52.23 C ATOM 133 CD1 LEU A 7 10.920 -5.158 -5.578 1.00 1.34 C ATOM 134 CD2 LEU A 7 12.018 -6.810 -4.054 1.00 72.23 C ATOM 0 H LEU A 7 8.433 -6.548 -6.547 1.00 33.22 H new ATOM 0 HA LEU A 7 10.893 -6.982 -8.025 1.00 54.14 H new ATOM 0 HB2 LEU A 7 9.784 -7.666 -5.313 1.00 52.42 H new ATOM 0 HB3 LEU A 7 11.155 -8.573 -5.921 1.00 52.42 H new ATOM 0 HG LEU A 7 12.471 -6.517 -6.117 1.00 52.23 H new ATOM 0 HD11 LEU A 7 11.607 -4.393 -5.216 1.00 1.34 H new ATOM 0 HD12 LEU A 7 10.661 -4.950 -6.616 1.00 1.34 H new ATOM 0 HD13 LEU A 7 10.016 -5.151 -4.970 1.00 1.34 H new ATOM 0 HD21 LEU A 7 12.690 -6.023 -3.713 1.00 72.23 H new ATOM 0 HD22 LEU A 7 11.141 -6.844 -3.408 1.00 72.23 H new ATOM 0 HD23 LEU A 7 12.534 -7.769 -4.016 1.00 72.23 H new ATOM 146 N SER A 8 8.513 -9.189 -7.935 1.00 50.01 N ATOM 147 CA SER A 8 8.064 -10.471 -8.466 1.00 2.11 C ATOM 148 C SER A 8 7.726 -10.356 -9.949 1.00 72.21 C ATOM 149 O SER A 8 8.111 -11.205 -10.753 1.00 74.50 O ATOM 150 CB SER A 8 6.844 -10.969 -7.690 1.00 35.03 C ATOM 151 OG SER A 8 5.868 -9.949 -7.564 1.00 1.13 O ATOM 0 H SER A 8 7.776 -8.627 -7.510 1.00 50.01 H new ATOM 0 HA SER A 8 8.876 -11.189 -8.351 1.00 2.11 H new ATOM 0 HB2 SER A 8 6.411 -11.830 -8.200 1.00 35.03 H new ATOM 0 HB3 SER A 8 7.152 -11.307 -6.700 1.00 35.03 H new ATOM 0 HG SER A 8 6.190 -9.133 -8.001 1.00 1.13 H new ATOM 157 N VAL A 9 7.003 -9.299 -10.305 1.00 33.03 N ATOM 158 CA VAL A 9 6.612 -9.071 -11.691 1.00 3.02 C ATOM 159 C VAL A 9 7.823 -9.111 -12.616 1.00 41.43 C ATOM 160 O VAL A 9 7.714 -9.487 -13.784 1.00 12.44 O ATOM 161 CB VAL A 9 5.897 -7.717 -11.857 1.00 30.10 C ATOM 162 CG1 VAL A 9 4.619 -7.683 -11.033 1.00 21.44 C ATOM 163 CG2 VAL A 9 6.823 -6.575 -11.468 1.00 13.54 C ATOM 0 H VAL A 9 6.676 -8.587 -9.652 1.00 33.03 H new ATOM 0 HA VAL A 9 5.924 -9.872 -11.962 1.00 3.02 H new ATOM 0 HB VAL A 9 5.627 -7.594 -12.906 1.00 30.10 H new ATOM 0 HG11 VAL A 9 4.128 -6.719 -11.163 1.00 21.44 H new ATOM 0 HG12 VAL A 9 3.951 -8.478 -11.364 1.00 21.44 H new ATOM 0 HG13 VAL A 9 4.861 -7.828 -9.980 1.00 21.44 H new ATOM 0 HG21 VAL A 9 6.302 -5.626 -11.591 1.00 13.54 H new ATOM 0 HG22 VAL A 9 7.126 -6.690 -10.427 1.00 13.54 H new ATOM 0 HG23 VAL A 9 7.706 -6.589 -12.106 1.00 13.54 H new ATOM 173 N PHE A 10 8.978 -8.720 -12.088 1.00 22.45 N ATOM 174 CA PHE A 10 10.211 -8.711 -12.866 1.00 40.33 C ATOM 175 C PHE A 10 10.568 -10.117 -13.337 1.00 71.54 C ATOM 176 O PHE A 10 11.163 -10.296 -14.400 1.00 72.24 O ATOM 177 CB PHE A 10 11.359 -8.132 -12.036 1.00 71.14 C ATOM 178 CG PHE A 10 11.546 -6.653 -12.221 1.00 63.34 C ATOM 179 CD1 PHE A 10 10.459 -5.795 -12.191 1.00 3.33 C ATOM 180 CD2 PHE A 10 12.809 -6.122 -12.426 1.00 64.05 C ATOM 181 CE1 PHE A 10 10.628 -4.433 -12.360 1.00 63.32 C ATOM 182 CE2 PHE A 10 12.985 -4.762 -12.596 1.00 55.41 C ATOM 183 CZ PHE A 10 11.893 -3.916 -12.564 1.00 74.42 C ATOM 0 H PHE A 10 9.086 -8.405 -11.124 1.00 22.45 H new ATOM 0 HA PHE A 10 10.053 -8.083 -13.743 1.00 40.33 H new ATOM 0 HB2 PHE A 10 11.174 -8.338 -10.982 1.00 71.14 H new ATOM 0 HB3 PHE A 10 12.284 -8.643 -12.303 1.00 71.14 H new ATOM 0 HD1 PHE A 10 9.468 -6.194 -12.034 1.00 3.33 H new ATOM 0 HD2 PHE A 10 13.666 -6.779 -12.453 1.00 64.05 H new ATOM 0 HE1 PHE A 10 9.773 -3.774 -12.333 1.00 63.32 H new ATOM 0 HE2 PHE A 10 13.975 -4.361 -12.754 1.00 55.41 H new ATOM 0 HZ PHE A 10 12.028 -2.853 -12.698 1.00 74.42 H new ATOM 193 N PHE A 11 10.201 -11.114 -12.538 1.00 54.41 N ATOM 194 CA PHE A 11 10.483 -12.505 -12.871 1.00 53.13 C ATOM 195 C PHE A 11 9.400 -13.077 -13.782 1.00 12.53 C ATOM 196 O PHE A 11 9.675 -13.914 -14.641 1.00 33.42 O ATOM 197 CB PHE A 11 10.589 -13.345 -11.597 1.00 23.20 C ATOM 198 CG PHE A 11 11.785 -13.006 -10.754 1.00 23.41 C ATOM 199 CD1 PHE A 11 11.845 -11.808 -10.062 1.00 14.51 C ATOM 200 CD2 PHE A 11 12.851 -13.887 -10.654 1.00 14.22 C ATOM 201 CE1 PHE A 11 12.944 -11.493 -9.285 1.00 15.11 C ATOM 202 CE2 PHE A 11 13.952 -13.578 -9.878 1.00 52.20 C ATOM 203 CZ PHE A 11 13.999 -12.379 -9.194 1.00 10.13 C ATOM 0 H PHE A 11 9.707 -10.984 -11.655 1.00 54.41 H new ATOM 0 HA PHE A 11 11.435 -12.540 -13.401 1.00 53.13 H new ATOM 0 HB2 PHE A 11 9.685 -13.207 -11.004 1.00 23.20 H new ATOM 0 HB3 PHE A 11 10.633 -14.400 -11.869 1.00 23.20 H new ATOM 0 HD1 PHE A 11 11.023 -11.111 -10.130 1.00 14.51 H new ATOM 0 HD2 PHE A 11 12.821 -14.825 -11.188 1.00 14.22 H new ATOM 0 HE1 PHE A 11 12.977 -10.555 -8.750 1.00 15.11 H new ATOM 0 HE2 PHE A 11 14.775 -14.274 -9.806 1.00 52.20 H new ATOM 0 HZ PHE A 11 14.860 -12.135 -8.589 1.00 10.13 H new ATOM 213 N ARG A 12 8.168 -12.618 -13.586 1.00 50.43 N ATOM 214 CA ARG A 12 7.043 -13.084 -14.388 1.00 11.22 C ATOM 215 C ARG A 12 7.065 -12.451 -15.776 1.00 50.20 C ATOM 216 O ARG A 12 6.537 -13.014 -16.736 1.00 1.55 O ATOM 217 CB ARG A 12 5.722 -12.759 -13.688 1.00 53.24 C ATOM 218 CG ARG A 12 5.602 -13.367 -12.300 1.00 53.54 C ATOM 219 CD ARG A 12 4.999 -14.762 -12.353 1.00 52.42 C ATOM 220 NE ARG A 12 4.406 -15.150 -11.077 1.00 34.24 N ATOM 221 CZ ARG A 12 3.779 -16.304 -10.879 1.00 34.44 C ATOM 222 NH1 ARG A 12 3.664 -17.179 -11.869 1.00 1.24 N ATOM 223 NH2 ARG A 12 3.265 -16.586 -9.688 1.00 30.10 N ATOM 0 H ARG A 12 7.924 -11.924 -12.879 1.00 50.43 H new ATOM 0 HA ARG A 12 7.131 -14.165 -14.500 1.00 11.22 H new ATOM 0 HB2 ARG A 12 5.618 -11.677 -13.611 1.00 53.24 H new ATOM 0 HB3 ARG A 12 4.897 -13.116 -14.304 1.00 53.24 H new ATOM 0 HG2 ARG A 12 6.587 -13.413 -11.835 1.00 53.54 H new ATOM 0 HG3 ARG A 12 4.983 -12.725 -11.673 1.00 53.54 H new ATOM 0 HD2 ARG A 12 4.238 -14.799 -13.133 1.00 52.42 H new ATOM 0 HD3 ARG A 12 5.771 -15.481 -12.627 1.00 52.42 H new ATOM 0 HE ARG A 12 4.477 -14.499 -10.295 1.00 34.24 H new ATOM 0 HH11 ARG A 12 4.058 -16.967 -12.786 1.00 1.24 H new ATOM 0 HH12 ARG A 12 3.182 -18.064 -11.714 1.00 1.24 H new ATOM 0 HH21 ARG A 12 3.351 -15.916 -8.924 1.00 30.10 H new ATOM 0 HH22 ARG A 12 2.784 -17.473 -9.537 1.00 30.10 H new ATOM 237 N LYS A 13 7.679 -11.277 -15.875 1.00 51.35 N ATOM 238 CA LYS A 13 7.771 -10.566 -17.145 1.00 63.24 C ATOM 239 C LYS A 13 8.941 -11.085 -17.975 1.00 61.24 C ATOM 240 O LYS A 13 8.926 -11.008 -19.204 1.00 41.43 O ATOM 241 CB LYS A 13 7.932 -9.064 -16.902 1.00 54.23 C ATOM 242 CG LYS A 13 7.648 -8.215 -18.130 1.00 24.41 C ATOM 243 CD LYS A 13 6.162 -8.167 -18.443 1.00 44.25 C ATOM 244 CE LYS A 13 5.434 -7.184 -17.539 1.00 72.34 C ATOM 245 NZ LYS A 13 3.956 -7.355 -17.611 1.00 62.24 N ATOM 0 H LYS A 13 8.121 -10.797 -15.091 1.00 51.35 H new ATOM 0 HA LYS A 13 6.849 -10.742 -17.699 1.00 63.24 H new ATOM 0 HB2 LYS A 13 7.262 -8.761 -16.098 1.00 54.23 H new ATOM 0 HB3 LYS A 13 8.948 -8.866 -16.561 1.00 54.23 H new ATOM 0 HG2 LYS A 13 8.019 -7.203 -17.968 1.00 24.41 H new ATOM 0 HG3 LYS A 13 8.188 -8.619 -18.986 1.00 24.41 H new ATOM 0 HD2 LYS A 13 6.017 -7.881 -19.485 1.00 44.25 H new ATOM 0 HD3 LYS A 13 5.731 -9.161 -18.323 1.00 44.25 H new ATOM 0 HE2 LYS A 13 5.766 -7.322 -16.510 1.00 72.34 H new ATOM 0 HE3 LYS A 13 5.696 -6.165 -17.824 1.00 72.34 H new ATOM 0 HZ1 LYS A 13 3.496 -6.667 -16.981 1.00 62.24 H new ATOM 0 HZ2 LYS A 13 3.636 -7.198 -18.588 1.00 62.24 H new ATOM 0 HZ3 LYS A 13 3.703 -8.319 -17.314 1.00 62.24 H new ATOM 259 N HIS A 14 9.953 -11.616 -17.296 1.00 42.04 N ATOM 260 CA HIS A 14 11.130 -12.150 -17.972 1.00 24.10 C ATOM 261 C HIS A 14 11.020 -13.662 -18.142 1.00 20.32 C ATOM 262 O HIS A 14 10.982 -14.169 -19.263 1.00 64.33 O ATOM 263 CB HIS A 14 12.396 -11.804 -17.187 1.00 31.44 C ATOM 264 CG HIS A 14 12.978 -10.472 -17.546 1.00 23.14 C ATOM 265 ND1 HIS A 14 14.078 -10.327 -18.365 1.00 73.53 N ATOM 266 CD2 HIS A 14 12.607 -9.219 -17.193 1.00 33.34 C ATOM 267 CE1 HIS A 14 14.358 -9.044 -18.500 1.00 2.54 C ATOM 268 NE2 HIS A 14 13.480 -8.350 -17.798 1.00 41.42 N ATOM 0 H HIS A 14 9.982 -11.688 -16.279 1.00 42.04 H new ATOM 0 HA HIS A 14 11.189 -11.694 -18.961 1.00 24.10 H new ATOM 0 HB2 HIS A 14 12.167 -11.816 -16.121 1.00 31.44 H new ATOM 0 HB3 HIS A 14 13.144 -12.577 -17.361 1.00 31.44 H new ATOM 0 HD2 HIS A 14 11.778 -8.953 -16.554 1.00 33.34 H new ATOM 0 HE1 HIS A 14 15.167 -8.632 -19.085 1.00 2.54 H new ATOM 0 HE2 HIS A 14 13.455 -7.333 -17.719 1.00 41.42 H new ATOM 276 N ILE A 15 10.969 -14.376 -17.022 1.00 64.34 N ATOM 277 CA ILE A 15 10.863 -15.830 -17.048 1.00 41.22 C ATOM 278 C ILE A 15 9.488 -16.272 -17.537 1.00 41.13 C ATOM 279 O ILE A 15 9.370 -16.975 -18.541 1.00 71.33 O ATOM 280 CB ILE A 15 11.121 -16.438 -15.657 1.00 15.12 C ATOM 281 CG1 ILE A 15 12.487 -15.996 -15.128 1.00 73.30 C ATOM 282 CG2 ILE A 15 11.035 -17.956 -15.718 1.00 45.41 C ATOM 283 CD1 ILE A 15 12.421 -14.792 -14.214 1.00 72.55 C ATOM 0 H ILE A 15 10.999 -13.972 -16.086 1.00 64.34 H new ATOM 0 HA ILE A 15 11.625 -16.190 -17.740 1.00 41.22 H new ATOM 0 HB ILE A 15 10.354 -16.078 -14.971 1.00 15.12 H new ATOM 0 HG12 ILE A 15 12.945 -16.826 -14.590 1.00 73.30 H new ATOM 0 HG13 ILE A 15 13.137 -15.766 -15.972 1.00 73.30 H new ATOM 0 HG21 ILE A 15 11.220 -18.371 -14.727 1.00 45.41 H new ATOM 0 HG22 ILE A 15 10.041 -18.251 -16.056 1.00 45.41 H new ATOM 0 HG23 ILE A 15 11.782 -18.335 -16.415 1.00 45.41 H new ATOM 0 HD11 ILE A 15 13.425 -14.535 -13.877 1.00 72.55 H new ATOM 0 HD12 ILE A 15 11.993 -13.948 -14.754 1.00 72.55 H new ATOM 0 HD13 ILE A 15 11.797 -15.024 -13.351 1.00 72.55 H new ATOM 295 N THR A 16 8.449 -15.853 -16.822 1.00 34.20 N ATOM 296 CA THR A 16 7.081 -16.205 -17.183 1.00 1.11 C ATOM 297 C THR A 16 6.568 -15.324 -18.316 1.00 72.23 C ATOM 298 O THR A 16 5.543 -15.621 -18.931 1.00 41.33 O ATOM 299 CB THR A 16 6.131 -16.076 -15.977 1.00 41.12 C ATOM 300 OG1 THR A 16 6.755 -16.608 -14.803 1.00 55.01 O ATOM 301 CG2 THR A 16 4.823 -16.807 -16.239 1.00 12.05 C ATOM 0 H THR A 16 8.529 -15.269 -15.989 1.00 34.20 H new ATOM 0 HA THR A 16 7.098 -17.244 -17.513 1.00 1.11 H new ATOM 0 HB THR A 16 5.914 -15.019 -15.824 1.00 41.12 H new ATOM 0 HG1 THR A 16 6.069 -16.965 -14.201 1.00 55.01 H new ATOM 0 HG21 THR A 16 4.168 -16.702 -15.374 1.00 12.05 H new ATOM 0 HG22 THR A 16 4.337 -16.380 -17.116 1.00 12.05 H new ATOM 0 HG23 THR A 16 5.026 -17.863 -16.415 1.00 12.05 H new