USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.156 X(o=-0.16,f=-0.0022) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N GLU A 2 -14.457 0.842 -0.957 1.00 0.00 N ATOM 22 CA GLU A 2 -13.411 1.494 -1.801 1.00 0.00 C ATOM 23 C GLU A 2 -12.194 2.125 -1.054 1.00 0.00 C ATOM 24 O GLU A 2 -11.058 1.973 -1.512 1.00 0.00 O ATOM 25 CB GLU A 2 -14.119 2.517 -2.749 1.00 0.00 C ATOM 26 CG GLU A 2 -13.392 2.853 -4.075 1.00 0.00 C ATOM 27 CD GLU A 2 -12.158 3.757 -3.962 1.00 0.00 C ATOM 28 OE1 GLU A 2 -11.013 3.368 -4.187 1.00 0.00 O ATOM 29 OE2 GLU A 2 -12.481 5.037 -3.591 1.00 0.00 O ATOM 0 HA GLU A 2 -12.931 0.694 -2.364 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -15.108 2.128 -2.992 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.268 3.445 -2.198 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -13.089 1.918 -4.546 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -14.106 3.331 -4.745 1.00 0.00 H new ATOM 37 N VAL A 3 -12.430 2.814 0.079 1.00 0.00 N ATOM 38 CA VAL A 3 -11.362 3.428 0.918 1.00 0.00 C ATOM 39 C VAL A 3 -10.462 2.326 1.563 1.00 0.00 C ATOM 40 O VAL A 3 -9.245 2.353 1.370 1.00 0.00 O ATOM 41 CB VAL A 3 -11.983 4.431 1.955 1.00 0.00 C ATOM 42 CG1 VAL A 3 -10.909 5.142 2.803 1.00 0.00 C ATOM 43 CG2 VAL A 3 -12.882 5.525 1.327 1.00 0.00 C ATOM 0 H VAL A 3 -13.369 2.966 0.447 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.699 4.020 0.287 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.604 3.790 2.581 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.391 5.824 3.504 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.333 4.401 3.357 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.243 5.705 2.149 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.269 6.173 2.113 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.297 6.117 0.623 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.714 5.055 0.802 1.00 0.00 H new ATOM 53 N SER A 4 -11.069 1.363 2.283 1.00 0.00 N ATOM 54 CA SER A 4 -10.345 0.222 2.918 1.00 0.00 C ATOM 55 C SER A 4 -9.447 -0.612 1.944 1.00 0.00 C ATOM 56 O SER A 4 -8.265 -0.813 2.237 1.00 0.00 O ATOM 57 CB SER A 4 -11.358 -0.693 3.648 1.00 0.00 C ATOM 58 OG SER A 4 -12.075 0.011 4.657 1.00 0.00 O ATOM 0 H SER A 4 -12.076 1.346 2.446 1.00 0.00 H new ATOM 0 HA SER A 4 -9.647 0.666 3.628 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.061 -1.107 2.925 1.00 0.00 H new ATOM 0 HB3 SER A 4 -10.830 -1.534 4.097 1.00 0.00 H new ATOM 0 HG SER A 4 -12.706 -0.598 5.095 1.00 0.00 H new ATOM 64 N GLU A 5 -10.000 -1.041 0.786 1.00 0.00 N ATOM 65 CA GLU A 5 -9.253 -1.825 -0.245 1.00 0.00 C ATOM 66 C GLU A 5 -8.030 -1.095 -0.888 1.00 0.00 C ATOM 67 O GLU A 5 -6.947 -1.680 -0.956 1.00 0.00 O ATOM 68 CB GLU A 5 -10.225 -2.428 -1.307 1.00 0.00 C ATOM 69 CG GLU A 5 -11.003 -1.453 -2.216 1.00 0.00 C ATOM 70 CD GLU A 5 -12.152 -2.123 -2.974 1.00 0.00 C ATOM 71 OE1 GLU A 5 -13.296 -2.211 -2.531 1.00 0.00 O ATOM 72 OE2 GLU A 5 -11.754 -2.609 -4.194 1.00 0.00 O ATOM 0 H GLU A 5 -10.971 -0.859 0.534 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.791 -2.647 0.302 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.647 -3.093 -1.949 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.953 -3.046 -0.781 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.402 -0.640 -1.609 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.314 -1.007 -2.933 1.00 0.00 H new ATOM 80 N ARG A 6 -8.205 0.168 -1.327 1.00 0.00 N ATOM 81 CA ARG A 6 -7.124 0.984 -1.950 1.00 0.00 C ATOM 82 C ARG A 6 -5.983 1.409 -0.973 1.00 0.00 C ATOM 83 O ARG A 6 -4.821 1.353 -1.384 1.00 0.00 O ATOM 84 CB ARG A 6 -7.794 2.185 -2.682 1.00 0.00 C ATOM 85 CG ARG A 6 -6.887 2.954 -3.671 1.00 0.00 C ATOM 86 CD ARG A 6 -7.612 4.144 -4.334 1.00 0.00 C ATOM 87 NE ARG A 6 -6.707 4.881 -5.249 1.00 0.00 N ATOM 88 CZ ARG A 6 -7.071 5.946 -5.989 1.00 0.00 C ATOM 89 NH1 ARG A 6 -8.296 6.470 -5.987 1.00 0.00 N ATOM 90 NH2 ARG A 6 -6.159 6.506 -6.762 1.00 0.00 N ATOM 0 H ARG A 6 -9.097 0.658 -1.263 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.592 0.362 -2.670 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.664 1.817 -3.226 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.160 2.886 -1.932 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.006 3.318 -3.143 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.536 2.270 -4.444 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.478 3.782 -4.888 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.985 4.820 -3.565 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.742 4.559 -5.323 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.024 6.062 -5.400 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.506 7.279 -6.572 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.211 6.131 -6.786 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.402 7.314 -7.335 1.00 0.00 H new ATOM 103 N VAL A 7 -6.276 1.818 0.286 1.00 0.00 N ATOM 104 CA VAL A 7 -5.233 2.188 1.298 1.00 0.00 C ATOM 105 C VAL A 7 -4.277 0.968 1.580 1.00 0.00 C ATOM 106 O VAL A 7 -3.059 1.160 1.615 1.00 0.00 O ATOM 107 CB VAL A 7 -5.914 2.799 2.575 1.00 0.00 C ATOM 108 CG1 VAL A 7 -4.935 3.060 3.743 1.00 0.00 C ATOM 109 CG2 VAL A 7 -6.638 4.142 2.293 1.00 0.00 C ATOM 0 H VAL A 7 -7.231 1.903 0.635 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.586 2.972 0.905 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.630 2.029 2.861 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.480 3.482 4.587 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.469 2.122 4.044 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.164 3.761 3.422 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.088 4.513 3.214 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.919 4.872 1.921 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.416 3.986 1.546 1.00 0.00 H new ATOM 119 N HIS A 8 -4.831 -0.259 1.754 1.00 0.00 N ATOM 120 CA HIS A 8 -4.069 -1.512 1.971 1.00 0.00 C ATOM 121 C HIS A 8 -3.023 -1.802 0.850 1.00 0.00 C ATOM 122 O HIS A 8 -1.848 -2.022 1.155 1.00 0.00 O ATOM 123 CB HIS A 8 -5.095 -2.676 2.066 1.00 0.00 C ATOM 124 CG HIS A 8 -4.576 -3.827 2.915 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.215 -4.353 4.035 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.397 -4.525 2.637 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.321 -5.354 4.336 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.205 -5.533 3.562 1.00 0.00 N ATOM 0 H HIS A 8 -5.840 -0.406 1.747 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.493 -1.410 2.891 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.027 -2.304 2.491 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.324 -3.039 1.064 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.731 -4.307 1.815 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.499 -5.999 5.183 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.450 -6.214 3.645 1.00 0.00 H new ATOM 136 N VAL A 9 -3.465 -1.776 -0.430 1.00 0.00 N ATOM 137 CA VAL A 9 -2.585 -2.016 -1.605 1.00 0.00 C ATOM 138 C VAL A 9 -1.496 -0.902 -1.822 1.00 0.00 C ATOM 139 O VAL A 9 -0.394 -1.229 -2.273 1.00 0.00 O ATOM 140 CB VAL A 9 -3.420 -2.372 -2.886 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.434 -3.525 -2.693 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.130 -1.203 -3.598 1.00 0.00 C ATOM 0 H VAL A 9 -4.436 -1.589 -0.679 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.991 -2.902 -1.379 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.617 -2.702 -3.545 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.966 -3.702 -3.628 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.903 -4.431 -2.400 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.148 -3.255 -1.915 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.671 -1.580 -4.466 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.831 -0.730 -2.910 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.390 -0.471 -3.922 1.00 0.00 H new ATOM 152 N TYR A 10 -1.792 0.383 -1.500 1.00 0.00 N ATOM 153 CA TYR A 10 -0.823 1.511 -1.613 1.00 0.00 C ATOM 154 C TYR A 10 0.350 1.408 -0.578 1.00 0.00 C ATOM 155 O TYR A 10 1.495 1.652 -0.961 1.00 0.00 O ATOM 156 CB TYR A 10 -1.601 2.863 -1.498 1.00 0.00 C ATOM 157 CG TYR A 10 -0.790 4.109 -1.905 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.615 4.433 -3.255 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.219 4.931 -0.925 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.123 5.558 -3.619 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.513 6.057 -1.290 1.00 0.00 C ATOM 162 CZ TYR A 10 0.687 6.369 -2.637 1.00 0.00 C ATOM 163 OH TYR A 10 1.418 7.475 -2.993 1.00 0.00 O ATOM 0 H TYR A 10 -2.708 0.669 -1.155 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.342 1.460 -2.590 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.493 2.807 -2.122 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.938 2.986 -0.469 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.054 3.808 -4.019 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.348 4.690 0.120 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.258 5.801 -4.663 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.946 6.689 -0.529 1.00 0.00 H new ATOM 0 HH TYR A 10 1.738 7.929 -2.186 1.00 0.00 H new ATOM 173 N HIS A 11 0.074 1.062 0.702 1.00 0.00 N ATOM 174 CA HIS A 11 1.113 0.886 1.757 1.00 0.00 C ATOM 175 C HIS A 11 2.091 -0.310 1.523 1.00 0.00 C ATOM 176 O HIS A 11 3.264 -0.182 1.885 1.00 0.00 O ATOM 177 CB HIS A 11 0.428 0.800 3.149 1.00 0.00 C ATOM 178 CG HIS A 11 0.072 2.158 3.762 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.636 2.641 4.941 1.00 0.00 N ATOM 180 CD2 HIS A 11 -0.903 3.052 3.282 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.073 3.812 5.059 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.007 4.147 4.117 1.00 0.00 N ATOM 0 H HIS A 11 -0.875 0.896 1.037 1.00 0.00 H new ATOM 0 HA HIS A 11 1.754 1.766 1.709 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.482 0.206 3.057 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.088 0.268 3.833 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.488 2.903 2.386 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.107 4.469 5.897 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.607 4.969 4.051 1.00 0.00 H new ATOM 190 N ILE A 12 1.639 -1.449 0.942 1.00 0.00 N ATOM 191 CA ILE A 12 2.514 -2.625 0.628 1.00 0.00 C ATOM 192 C ILE A 12 3.602 -2.205 -0.429 1.00 0.00 C ATOM 193 O ILE A 12 4.789 -2.435 -0.184 1.00 0.00 O ATOM 194 CB ILE A 12 1.658 -3.889 0.233 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.757 -4.390 1.406 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.527 -5.071 -0.277 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.325 -5.415 1.023 1.00 0.00 C ATOM 0 H ILE A 12 0.664 -1.586 0.676 1.00 0.00 H new ATOM 0 HA ILE A 12 3.058 -2.937 1.519 1.00 0.00 H new ATOM 0 HB ILE A 12 1.021 -3.549 -0.583 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.398 -4.833 2.169 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.270 -3.527 1.860 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.883 -5.912 -0.534 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.084 -4.758 -1.160 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.225 -5.373 0.504 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.892 -5.695 1.911 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.998 -4.976 0.286 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.147 -6.302 0.600 1.00 0.00 H new ATOM 209 N LEU A 13 3.203 -1.589 -1.566 1.00 0.00 N ATOM 210 CA LEU A 13 4.148 -1.101 -2.610 1.00 0.00 C ATOM 211 C LEU A 13 5.040 0.093 -2.122 1.00 0.00 C ATOM 212 O LEU A 13 6.226 0.097 -2.459 1.00 0.00 O ATOM 213 CB LEU A 13 3.386 -0.748 -3.929 1.00 0.00 C ATOM 214 CG LEU A 13 3.013 -1.934 -4.868 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.940 -2.889 -4.303 1.00 0.00 C ATOM 216 CD2 LEU A 13 2.551 -1.409 -6.244 1.00 0.00 C ATOM 0 H LEU A 13 2.223 -1.415 -1.789 1.00 0.00 H new ATOM 0 HA LEU A 13 4.835 -1.921 -2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.467 -0.226 -3.661 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.997 -0.046 -4.496 1.00 0.00 H new ATOM 0 HG LEU A 13 3.928 -2.519 -4.962 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.744 -3.683 -5.024 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.296 -3.325 -3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.021 -2.334 -4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.294 -2.251 -6.887 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.677 -0.771 -6.115 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.355 -0.834 -6.703 1.00 0.00 H new ATOM 228 N LYS A 14 4.519 1.066 -1.328 1.00 0.00 N ATOM 229 CA LYS A 14 5.326 2.203 -0.795 1.00 0.00 C ATOM 230 C LYS A 14 6.498 1.790 0.155 1.00 0.00 C ATOM 231 O LYS A 14 7.613 2.289 -0.004 1.00 0.00 O ATOM 232 CB LYS A 14 4.347 3.217 -0.135 1.00 0.00 C ATOM 233 CG LYS A 14 4.959 4.596 0.206 1.00 0.00 C ATOM 234 CD LYS A 14 3.915 5.588 0.752 1.00 0.00 C ATOM 235 CE LYS A 14 4.508 6.975 1.056 1.00 0.00 C ATOM 236 NZ LYS A 14 3.475 7.905 1.547 1.00 0.00 N ATOM 0 H LYS A 14 3.541 1.088 -1.041 1.00 0.00 H new ATOM 0 HA LYS A 14 5.848 2.667 -1.632 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.500 3.369 -0.804 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.954 2.775 0.781 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.751 4.466 0.943 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.421 5.016 -0.688 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.108 5.694 0.027 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.474 5.180 1.661 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.298 6.879 1.801 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.967 7.382 0.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.906 8.831 1.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.734 8.014 0.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.055 7.527 2.420 1.00 0.00 H new ATOM 249 N HIS A 15 6.234 0.888 1.121 1.00 0.00 N ATOM 250 CA HIS A 15 7.257 0.363 2.071 1.00 0.00 C ATOM 251 C HIS A 15 8.374 -0.516 1.417 1.00 0.00 C ATOM 252 O HIS A 15 9.540 -0.382 1.798 1.00 0.00 O ATOM 253 CB HIS A 15 6.511 -0.357 3.229 1.00 0.00 C ATOM 254 CG HIS A 15 7.413 -0.814 4.374 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.753 -0.030 5.472 1.00 0.00 N ATOM 256 CD2 HIS A 15 8.010 -2.084 4.459 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.546 -0.935 6.138 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.761 -2.182 5.614 1.00 0.00 N ATOM 0 H HIS A 15 5.304 0.496 1.272 1.00 0.00 H new ATOM 0 HA HIS A 15 7.825 1.208 2.460 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.751 0.314 3.628 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.990 -1.225 2.825 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.898 -2.870 3.727 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.001 -0.661 7.078 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.316 -2.959 5.973 1.00 0.00 H new