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= -0.105 X(o=-0.11,f=-0.03) 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 -14.428 0.700 -1.680 1.00 0.00 N ATOM 22 CA GLU A 2 -13.299 1.232 -2.501 1.00 0.00 C ATOM 23 C GLU A 2 -12.139 1.982 -1.776 1.00 0.00 C ATOM 24 O GLU A 2 -10.975 1.783 -2.137 1.00 0.00 O ATOM 25 CB GLU A 2 -13.906 2.100 -3.650 1.00 0.00 C ATOM 26 CG GLU A 2 -12.956 2.351 -4.844 1.00 0.00 C ATOM 27 CD GLU A 2 -13.587 3.222 -5.933 1.00 0.00 C ATOM 28 OE1 GLU A 2 -13.443 4.443 -5.992 1.00 0.00 O ATOM 29 OE2 GLU A 2 -14.319 2.485 -6.829 1.00 0.00 O ATOM 0 HA GLU A 2 -12.777 0.347 -2.864 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.808 1.611 -4.018 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.211 3.062 -3.238 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -12.046 2.831 -4.483 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -12.662 1.394 -5.276 1.00 0.00 H new ATOM 37 N VAL A 3 -12.452 2.828 -0.778 1.00 0.00 N ATOM 38 CA VAL A 3 -11.443 3.573 0.027 1.00 0.00 C ATOM 39 C VAL A 3 -10.596 2.601 0.907 1.00 0.00 C ATOM 40 O VAL A 3 -9.367 2.619 0.815 1.00 0.00 O ATOM 41 CB VAL A 3 -12.126 4.732 0.838 1.00 0.00 C ATOM 42 CG1 VAL A 3 -11.110 5.582 1.628 1.00 0.00 C ATOM 43 CG2 VAL A 3 -12.976 5.700 -0.021 1.00 0.00 C ATOM 0 H VAL A 3 -13.414 3.021 -0.499 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.733 4.053 -0.646 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.789 4.198 1.519 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.636 6.368 2.170 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.577 4.947 2.336 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.397 6.032 0.937 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.410 6.468 0.619 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.343 6.170 -0.774 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.774 5.144 -0.513 1.00 0.00 H new ATOM 53 N SER A 4 -11.257 1.754 1.718 1.00 0.00 N ATOM 54 CA SER A 4 -10.581 0.741 2.580 1.00 0.00 C ATOM 55 C SER A 4 -9.624 -0.234 1.816 1.00 0.00 C ATOM 56 O SER A 4 -8.460 -0.368 2.206 1.00 0.00 O ATOM 57 CB SER A 4 -11.670 -0.011 3.382 1.00 0.00 C ATOM 58 OG SER A 4 -11.088 -0.871 4.354 1.00 0.00 O ATOM 0 H SER A 4 -12.274 1.745 1.801 1.00 0.00 H new ATOM 0 HA SER A 4 -9.909 1.271 3.255 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.325 0.708 3.874 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.290 -0.594 2.701 1.00 0.00 H new ATOM 0 HG SER A 4 -11.797 -1.333 4.848 1.00 0.00 H new ATOM 64 N GLU A 5 -10.110 -0.861 0.721 1.00 0.00 N ATOM 65 CA GLU A 5 -9.307 -1.803 -0.115 1.00 0.00 C ATOM 66 C GLU A 5 -8.045 -1.188 -0.802 1.00 0.00 C ATOM 67 O GLU A 5 -6.966 -1.779 -0.721 1.00 0.00 O ATOM 68 CB GLU A 5 -10.220 -2.576 -1.117 1.00 0.00 C ATOM 69 CG GLU A 5 -10.952 -1.761 -2.204 1.00 0.00 C ATOM 70 CD GLU A 5 -12.034 -2.563 -2.930 1.00 0.00 C ATOM 71 OE1 GLU A 5 -13.216 -2.568 -2.591 1.00 0.00 O ATOM 72 OE2 GLU A 5 -11.531 -3.266 -3.995 1.00 0.00 O ATOM 0 H GLU A 5 -11.065 -0.734 0.387 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.881 -2.517 0.590 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.607 -3.326 -1.617 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.972 -3.113 -0.538 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.406 -0.882 -1.746 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.224 -1.402 -2.932 1.00 0.00 H new ATOM 80 N ARG A 6 -8.187 -0.012 -1.447 1.00 0.00 N ATOM 81 CA ARG A 6 -7.069 0.691 -2.139 1.00 0.00 C ATOM 82 C ARG A 6 -5.989 1.287 -1.185 1.00 0.00 C ATOM 83 O ARG A 6 -4.805 1.174 -1.514 1.00 0.00 O ATOM 84 CB ARG A 6 -7.700 1.741 -3.099 1.00 0.00 C ATOM 85 CG ARG A 6 -6.751 2.323 -4.176 1.00 0.00 C ATOM 86 CD ARG A 6 -7.395 3.407 -5.069 1.00 0.00 C ATOM 87 NE ARG A 6 -8.397 2.847 -6.013 1.00 0.00 N ATOM 88 CZ ARG A 6 -9.318 3.570 -6.678 1.00 0.00 C ATOM 89 NH1 ARG A 6 -9.448 4.891 -6.571 1.00 0.00 N ATOM 90 NH2 ARG A 6 -10.143 2.930 -7.486 1.00 0.00 N ATOM 0 H ARG A 6 -9.077 0.483 -1.507 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.493 -0.037 -2.710 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.551 1.281 -3.601 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.090 2.565 -2.501 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.877 2.747 -3.683 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.397 1.510 -4.809 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.874 4.155 -4.438 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.615 3.918 -5.633 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.386 1.839 -6.169 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.827 5.416 -5.956 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.169 5.377 -7.104 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.071 1.918 -7.591 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.853 3.448 -8.005 1.00 0.00 H new ATOM 103 N VAL A 7 -6.354 1.900 -0.032 1.00 0.00 N ATOM 104 CA VAL A 7 -5.369 2.445 0.960 1.00 0.00 C ATOM 105 C VAL A 7 -4.430 1.299 1.497 1.00 0.00 C ATOM 106 O VAL A 7 -3.215 1.500 1.557 1.00 0.00 O ATOM 107 CB VAL A 7 -6.125 3.257 2.073 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.227 3.693 3.254 1.00 0.00 C ATOM 109 CG2 VAL A 7 -6.804 4.540 1.526 1.00 0.00 C ATOM 0 H VAL A 7 -7.327 2.034 0.243 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.697 3.156 0.479 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.872 2.548 2.429 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.823 4.248 3.979 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.802 2.811 3.733 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.422 4.328 2.884 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.310 5.059 2.340 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.048 5.195 1.092 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.531 4.269 0.761 1.00 0.00 H new ATOM 119 N HIS A 8 -4.996 0.119 1.853 1.00 0.00 N ATOM 120 CA HIS A 8 -4.255 -1.074 2.323 1.00 0.00 C ATOM 121 C HIS A 8 -3.160 -1.566 1.324 1.00 0.00 C ATOM 122 O HIS A 8 -2.008 -1.756 1.724 1.00 0.00 O ATOM 123 CB HIS A 8 -5.308 -2.193 2.562 1.00 0.00 C ATOM 124 CG HIS A 8 -4.860 -3.193 3.614 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.527 -3.463 4.806 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.734 -4.008 3.473 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.704 -4.454 5.286 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.608 -4.847 4.564 1.00 0.00 N ATOM 0 H HIS A 8 -6.004 -0.031 1.820 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.715 -0.814 3.234 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.250 -1.741 2.872 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.498 -2.716 1.625 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.058 -3.986 2.631 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.922 -4.924 6.234 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.903 -5.554 4.772 1.00 0.00 H new ATOM 136 N VAL A 9 -3.537 -1.748 0.036 1.00 0.00 N ATOM 137 CA VAL A 9 -2.606 -2.182 -1.040 1.00 0.00 C ATOM 138 C VAL A 9 -1.503 -1.119 -1.401 1.00 0.00 C ATOM 139 O VAL A 9 -0.385 -1.514 -1.743 1.00 0.00 O ATOM 140 CB VAL A 9 -3.385 -2.758 -2.275 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.406 -3.871 -1.938 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.068 -1.731 -3.206 1.00 0.00 C ATOM 0 H VAL A 9 -4.492 -1.599 -0.289 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.024 -3.011 -0.636 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.551 -3.188 -2.829 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.894 -4.206 -2.853 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.889 -4.711 -1.474 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.155 -3.481 -1.249 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.571 -2.255 -4.019 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.799 -1.155 -2.638 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.317 -1.058 -3.619 1.00 0.00 H new ATOM 152 N TYR A 10 -1.810 0.199 -1.318 1.00 0.00 N ATOM 153 CA TYR A 10 -0.839 1.299 -1.582 1.00 0.00 C ATOM 154 C TYR A 10 0.278 1.394 -0.488 1.00 0.00 C ATOM 155 O TYR A 10 1.441 1.565 -0.855 1.00 0.00 O ATOM 156 CB TYR A 10 -1.621 2.644 -1.751 1.00 0.00 C ATOM 157 CG TYR A 10 -0.781 3.808 -2.315 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.523 3.898 -3.688 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.259 4.782 -1.456 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.249 4.944 -4.191 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.508 5.829 -1.961 1.00 0.00 C ATOM 162 CZ TYR A 10 0.766 5.908 -3.328 1.00 0.00 C ATOM 163 OH TYR A 10 1.534 6.933 -3.820 1.00 0.00 O ATOM 0 H TYR A 10 -2.740 0.534 -1.066 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.310 1.079 -2.509 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.472 2.474 -2.411 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.023 2.940 -0.782 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.924 3.154 -4.360 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.452 4.721 -0.395 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.447 5.007 -5.251 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.903 6.580 -1.293 1.00 0.00 H new ATOM 0 HH TYR A 10 1.812 7.516 -3.083 1.00 0.00 H new ATOM 173 N HIS A 11 -0.062 1.297 0.819 1.00 0.00 N ATOM 174 CA HIS A 11 0.925 1.326 1.937 1.00 0.00 C ATOM 175 C HIS A 11 1.917 0.121 1.962 1.00 0.00 C ATOM 176 O HIS A 11 3.091 0.336 2.277 1.00 0.00 O ATOM 177 CB HIS A 11 0.176 1.492 3.287 1.00 0.00 C ATOM 178 CG HIS A 11 -0.174 2.942 3.631 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.380 3.637 4.704 1.00 0.00 N ATOM 180 CD2 HIS A 11 -1.124 3.739 2.965 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.310 4.819 4.577 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.223 4.977 3.570 1.00 0.00 N ATOM 0 H HIS A 11 -1.027 1.196 1.133 1.00 0.00 H new ATOM 0 HA HIS A 11 1.567 2.190 1.765 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.742 0.905 3.256 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.792 1.078 4.086 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.695 3.427 2.103 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.131 5.625 5.274 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.808 5.778 3.334 1.00 0.00 H new ATOM 190 N ILE A 12 1.471 -1.120 1.649 1.00 0.00 N ATOM 191 CA ILE A 12 2.359 -2.329 1.589 1.00 0.00 C ATOM 192 C ILE A 12 3.432 -2.130 0.454 1.00 0.00 C ATOM 193 O ILE A 12 4.623 -2.324 0.713 1.00 0.00 O ATOM 194 CB ILE A 12 1.516 -3.656 1.480 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.612 -3.889 2.732 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.399 -4.911 1.243 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.431 -5.011 2.608 1.00 0.00 C ATOM 0 H ILE A 12 0.495 -1.321 1.431 1.00 0.00 H new ATOM 0 HA ILE A 12 2.912 -2.440 2.522 1.00 0.00 H new ATOM 0 HB ILE A 12 0.878 -3.516 0.607 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.255 -4.110 3.584 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.091 -2.959 2.958 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.765 -5.795 1.176 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.957 -4.793 0.314 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.097 -5.027 2.072 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.000 -5.083 3.535 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.108 -4.789 1.783 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.074 -5.958 2.419 1.00 0.00 H new ATOM 209 N LEU A 13 3.011 -1.735 -0.770 1.00 0.00 N ATOM 210 CA LEU A 13 3.925 -1.459 -1.913 1.00 0.00 C ATOM 211 C LEU A 13 4.881 -0.242 -1.666 1.00 0.00 C ATOM 212 O LEU A 13 6.065 -0.356 -1.993 1.00 0.00 O ATOM 213 CB LEU A 13 3.088 -1.240 -3.215 1.00 0.00 C ATOM 214 CG LEU A 13 2.304 -2.468 -3.764 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.295 -2.034 -4.846 1.00 0.00 C ATOM 216 CD2 LEU A 13 3.229 -3.572 -4.317 1.00 0.00 C ATOM 0 H LEU A 13 2.026 -1.597 -0.998 1.00 0.00 H new ATOM 0 HA LEU A 13 4.568 -2.332 -2.023 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.374 -0.438 -3.028 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.762 -0.891 -3.997 1.00 0.00 H new ATOM 0 HG LEU A 13 1.766 -2.893 -2.916 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.759 -2.908 -5.215 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.585 -1.326 -4.418 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.827 -1.560 -5.671 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.626 -4.402 -4.685 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.829 -3.169 -5.133 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.887 -3.926 -3.524 1.00 0.00 H new ATOM 228 N LYS A 14 4.403 0.884 -1.075 1.00 0.00 N ATOM 229 CA LYS A 14 5.249 2.073 -0.764 1.00 0.00 C ATOM 230 C LYS A 14 6.419 1.817 0.241 1.00 0.00 C ATOM 231 O LYS A 14 7.538 2.276 -0.001 1.00 0.00 O ATOM 232 CB LYS A 14 4.299 3.216 -0.302 1.00 0.00 C ATOM 233 CG LYS A 14 4.942 4.619 -0.226 1.00 0.00 C ATOM 234 CD LYS A 14 3.920 5.724 0.104 1.00 0.00 C ATOM 235 CE LYS A 14 4.546 7.128 0.145 1.00 0.00 C ATOM 236 NZ LYS A 14 3.533 8.159 0.430 1.00 0.00 N ATOM 0 H LYS A 14 3.427 0.996 -0.801 1.00 0.00 H new ATOM 0 HA LYS A 14 5.782 2.354 -1.672 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.451 3.260 -0.985 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.903 2.962 0.681 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.724 4.615 0.533 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.422 4.846 -1.178 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.124 5.709 -0.640 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.459 5.509 1.068 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.324 7.159 0.908 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.027 7.342 -0.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.986 9.095 0.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.804 8.144 -0.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.092 7.967 1.352 1.00 0.00 H new ATOM 249 N HIS A 15 6.150 1.095 1.346 1.00 0.00 N ATOM 250 CA HIS A 15 7.170 0.731 2.371 1.00 0.00 C ATOM 251 C HIS A 15 8.266 -0.269 1.874 1.00 0.00 C ATOM 252 O HIS A 15 9.447 -0.056 2.163 1.00 0.00 O ATOM 253 CB HIS A 15 6.421 0.243 3.642 1.00 0.00 C ATOM 254 CG HIS A 15 7.326 -0.015 4.845 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.705 0.954 5.768 1.00 0.00 N ATOM 256 CD2 HIS A 15 7.893 -1.260 5.164 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.487 0.172 6.585 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.660 -1.158 6.307 1.00 0.00 N ATOM 0 H HIS A 15 5.217 0.742 1.561 1.00 0.00 H new ATOM 0 HA HIS A 15 7.754 1.621 2.606 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.674 0.987 3.917 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.884 -0.675 3.403 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.749 -2.167 4.596 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.967 0.608 7.449 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.200 -1.868 6.802 1.00 0.00 H new