USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 87 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 1 TYR N :NH3+ 139:sc= 0.092 (180deg=0.00644) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.034 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -16.702 -0.516 1.121 1.00 0.00 N ATOM 2 CA TYR A 1 -15.677 -0.080 2.103 1.00 0.00 C ATOM 3 C TYR A 1 -14.498 0.593 1.407 1.00 0.00 C ATOM 4 O TYR A 1 -14.340 0.488 0.192 1.00 0.00 O ATOM 5 CB TYR A 1 -15.199 -1.306 2.884 1.00 0.00 C ATOM 6 CG TYR A 1 -16.233 -1.854 3.843 1.00 0.00 C ATOM 7 CD1 TYR A 1 -16.675 -1.101 4.923 1.00 0.00 C ATOM 8 CD2 TYR A 1 -16.765 -3.126 3.667 1.00 0.00 C ATOM 9 CE1 TYR A 1 -17.619 -1.598 5.800 1.00 0.00 C ATOM 10 CE2 TYR A 1 -17.711 -3.629 4.541 1.00 0.00 C ATOM 11 CZ TYR A 1 -18.134 -2.862 5.606 1.00 0.00 C ATOM 12 OH TYR A 1 -19.074 -3.360 6.479 1.00 0.00 O ATOM 0 H1 TYR A 1 -17.063 -1.454 1.389 1.00 0.00 H new ATOM 0 H2 TYR A 1 -17.486 0.167 1.111 1.00 0.00 H new ATOM 0 H3 TYR A 1 -16.276 -0.568 0.174 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.118 0.650 2.781 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -14.918 -2.089 2.179 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.301 -1.043 3.443 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -16.274 -0.111 5.080 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -16.435 -3.730 2.835 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -17.952 -0.999 6.634 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -18.117 -4.618 4.390 1.00 0.00 H new ATOM 0 HH TYR A 1 -19.334 -4.263 6.200 1.00 0.00 H new ATOM 24 N THR A 2 -13.673 1.285 2.187 1.00 0.00 N ATOM 25 CA THR A 2 -12.508 1.976 1.647 1.00 0.00 C ATOM 26 C THR A 2 -11.219 1.288 2.085 1.00 0.00 C ATOM 27 O THR A 2 -10.992 1.078 3.277 1.00 0.00 O ATOM 28 CB THR A 2 -12.500 3.438 2.098 1.00 0.00 C ATOM 29 OG1 THR A 2 -13.756 4.045 1.853 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.444 4.274 1.409 1.00 0.00 C ATOM 0 H THR A 2 -13.790 1.382 3.196 1.00 0.00 H new ATOM 0 HA THR A 2 -12.567 1.941 0.559 1.00 0.00 H new ATOM 0 HB THR A 2 -12.276 3.408 3.164 1.00 0.00 H new ATOM 0 HG1 THR A 2 -13.731 4.979 2.150 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.495 5.299 1.776 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.458 3.861 1.621 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.618 4.265 0.333 1.00 0.00 H new ATOM 38 N ILE A 3 -10.380 0.933 1.117 1.00 0.00 N ATOM 39 CA ILE A 3 -9.118 0.263 1.409 1.00 0.00 C ATOM 40 C ILE A 3 -7.971 0.867 0.616 1.00 0.00 C ATOM 41 O ILE A 3 -8.112 1.181 -0.567 1.00 0.00 O ATOM 42 CB ILE A 3 -9.196 -1.250 1.121 1.00 0.00 C ATOM 43 CG1 ILE A 3 -9.999 -1.938 2.216 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.803 -1.864 1.023 1.00 0.00 C ATOM 45 CD1 ILE A 3 -10.568 -3.277 1.800 1.00 0.00 C ATOM 0 H ILE A 3 -10.551 1.098 0.125 1.00 0.00 H new ATOM 0 HA ILE A 3 -8.929 0.408 2.473 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.693 -1.394 0.162 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.361 -2.079 3.089 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.816 -1.284 2.521 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.889 -2.931 0.819 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.250 -1.384 0.216 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.273 -1.716 1.964 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -11.127 -3.708 2.630 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.232 -3.141 0.947 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.755 -3.948 1.523 1.00 0.00 H new ATOM 57 N ALA A 4 -6.837 1.024 1.280 1.00 0.00 N ATOM 58 CA ALA A 4 -5.652 1.589 0.647 1.00 0.00 C ATOM 59 C ALA A 4 -4.436 0.689 0.845 1.00 0.00 C ATOM 60 O ALA A 4 -4.097 0.325 1.970 1.00 0.00 O ATOM 61 CB ALA A 4 -5.376 2.981 1.197 1.00 0.00 C ATOM 0 H ALA A 4 -6.710 0.768 2.259 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.843 1.662 -0.424 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.488 3.393 0.717 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.230 3.628 0.996 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.211 2.921 2.273 1.00 0.00 H new ATOM 67 N ALA A 5 -3.782 0.339 -0.258 1.00 0.00 N ATOM 68 CA ALA A 5 -2.600 -0.512 -0.212 1.00 0.00 C ATOM 69 C ALA A 5 -1.415 0.170 -0.888 1.00 0.00 C ATOM 70 O ALA A 5 -1.430 0.407 -2.096 1.00 0.00 O ATOM 71 CB ALA A 5 -2.888 -1.853 -0.871 1.00 0.00 C ATOM 0 H ALA A 5 -4.052 0.633 -1.197 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.343 -0.685 0.833 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.996 -2.478 -0.829 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.704 -2.349 -0.345 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.171 -1.694 -1.912 1.00 0.00 H new ATOM 77 N LEU A 6 -0.392 0.492 -0.102 1.00 0.00 N ATOM 78 CA LEU A 6 0.794 1.157 -0.630 1.00 0.00 C ATOM 79 C LEU A 6 2.068 0.421 -0.220 1.00 0.00 C ATOM 80 O LEU A 6 2.280 0.132 0.958 1.00 0.00 O ATOM 81 CB LEU A 6 0.844 2.606 -0.143 1.00 0.00 C ATOM 82 CG LEU A 6 2.074 3.400 -0.584 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.090 3.567 -2.096 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.102 4.756 0.105 1.00 0.00 C ATOM 0 H LEU A 6 -0.360 0.304 0.900 1.00 0.00 H new ATOM 0 HA LEU A 6 0.732 1.146 -1.718 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.048 3.122 -0.498 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.802 2.608 0.946 1.00 0.00 H new ATOM 0 HG LEU A 6 2.966 2.846 -0.293 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.973 4.135 -2.390 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.115 2.586 -2.570 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.194 4.100 -2.413 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.983 5.310 -0.218 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.204 5.316 -0.157 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.139 4.615 1.185 1.00 0.00 H new ATOM 96 N LEU A 7 2.914 0.126 -1.203 1.00 0.00 N ATOM 97 CA LEU A 7 4.169 -0.572 -0.954 1.00 0.00 C ATOM 98 C LEU A 7 5.362 0.286 -1.414 1.00 0.00 C ATOM 99 O LEU A 7 5.463 0.628 -2.593 1.00 0.00 O ATOM 100 CB LEU A 7 4.151 -1.932 -1.687 1.00 0.00 C ATOM 101 CG LEU A 7 3.030 -2.879 -1.260 1.00 0.00 C ATOM 102 CD1 LEU A 7 3.144 -4.210 -1.990 1.00 0.00 C ATOM 103 CD2 LEU A 7 3.060 -3.086 0.246 1.00 0.00 C ATOM 0 H LEU A 7 2.751 0.361 -2.182 1.00 0.00 H new ATOM 0 HA LEU A 7 4.280 -0.749 0.116 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.064 -1.750 -2.758 1.00 0.00 H new ATOM 0 HB3 LEU A 7 5.108 -2.428 -1.524 1.00 0.00 H new ATOM 0 HG LEU A 7 2.074 -2.428 -1.527 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.337 -4.870 -1.672 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.074 -4.043 -3.065 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.103 -4.672 -1.757 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.256 -3.763 0.536 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.019 -3.516 0.535 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.927 -2.128 0.748 1.00 0.00 H new ATOM 115 N SER A 8 6.264 0.632 -0.481 1.00 0.00 N ATOM 116 CA SER A 8 7.415 1.434 -0.807 1.00 0.00 C ATOM 117 C SER A 8 8.683 0.616 -0.621 1.00 0.00 C ATOM 118 O SER A 8 9.122 0.357 0.500 1.00 0.00 O ATOM 119 CB SER A 8 7.461 2.682 0.079 1.00 0.00 C ATOM 120 OG SER A 8 7.502 3.862 -0.705 1.00 0.00 O ATOM 0 H SER A 8 6.203 0.360 0.500 1.00 0.00 H new ATOM 0 HA SER A 8 7.342 1.748 -1.848 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.586 2.703 0.729 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.337 2.641 0.726 1.00 0.00 H new ATOM 0 HG SER A 8 7.529 4.645 -0.116 1.00 0.00 H new ATOM 126 N PRO A 9 9.274 0.206 -1.736 1.00 0.00 N ATOM 127 CA PRO A 9 10.501 -0.592 -1.752 1.00 0.00 C ATOM 128 C PRO A 9 11.749 0.257 -1.531 1.00 0.00 C ATOM 129 O PRO A 9 11.820 1.402 -1.979 1.00 0.00 O ATOM 130 CB PRO A 9 10.500 -1.182 -3.159 1.00 0.00 C ATOM 131 CG PRO A 9 9.786 -0.168 -3.988 1.00 0.00 C ATOM 132 CD PRO A 9 8.759 0.469 -3.085 1.00 0.00 C ATOM 0 HA PRO A 9 10.523 -1.335 -0.955 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.515 -1.347 -3.521 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.991 -2.146 -3.185 1.00 0.00 H new ATOM 0 HG2 PRO A 9 10.481 0.578 -4.374 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.310 -0.636 -4.850 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.665 1.538 -3.277 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.771 0.031 -3.229 1.00 0.00 H new ATOM 140 N TYR A 10 12.735 -0.313 -0.844 1.00 0.00 N ATOM 141 CA TYR A 10 13.982 0.393 -0.571 1.00 0.00 C ATOM 142 C TYR A 10 15.185 -0.479 -0.910 1.00 0.00 C ATOM 143 O TYR A 10 15.317 -1.596 -0.408 1.00 0.00 O ATOM 144 CB TYR A 10 14.047 0.821 0.896 1.00 0.00 C ATOM 145 CG TYR A 10 14.921 2.032 1.135 1.00 0.00 C ATOM 146 CD1 TYR A 10 14.467 3.310 0.831 1.00 0.00 C ATOM 147 CD2 TYR A 10 16.199 1.899 1.662 1.00 0.00 C ATOM 148 CE1 TYR A 10 15.262 4.419 1.045 1.00 0.00 C ATOM 149 CE2 TYR A 10 17.000 3.005 1.880 1.00 0.00 C ATOM 150 CZ TYR A 10 16.527 4.261 1.570 1.00 0.00 C ATOM 151 OH TYR A 10 17.322 5.365 1.785 1.00 0.00 O ATOM 0 H TYR A 10 12.694 -1.260 -0.467 1.00 0.00 H new ATOM 0 HA TYR A 10 14.008 1.282 -1.201 1.00 0.00 H new ATOM 0 HB2 TYR A 10 13.038 1.036 1.248 1.00 0.00 H new ATOM 0 HB3 TYR A 10 14.422 -0.011 1.492 1.00 0.00 H new ATOM 0 HD1 TYR A 10 13.476 3.438 0.421 1.00 0.00 H new ATOM 0 HD2 TYR A 10 16.573 0.916 1.906 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.894 5.405 0.802 1.00 0.00 H new ATOM 0 HE2 TYR A 10 17.991 2.885 2.291 1.00 0.00 H new ATOM 0 HH TYR A 10 18.182 5.081 2.160 1.00 0.00 H new ATOM 161 N SER A 11 16.061 0.037 -1.765 1.00 0.00 N ATOM 162 CA SER A 11 17.254 -0.693 -2.172 1.00 0.00 C ATOM 163 C SER A 11 18.437 -0.345 -1.274 1.00 0.00 C ATOM 164 O SER A 11 19.404 -1.134 -1.236 1.00 0.00 O ATOM 165 CB SER A 11 17.593 -0.380 -3.631 1.00 0.00 C ATOM 166 OG SER A 11 17.144 0.914 -3.991 1.00 0.00 O ATOM 167 OXT SER A 11 18.385 0.715 -0.616 1.00 0.00 O ATOM 0 H SER A 11 15.966 0.960 -2.190 1.00 0.00 H new ATOM 0 HA SER A 11 17.051 -1.759 -2.075 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.670 -0.449 -3.780 1.00 0.00 H new ATOM 0 HB3 SER A 11 17.132 -1.123 -4.282 1.00 0.00 H new ATOM 0 HG SER A 11 17.374 1.091 -4.927 1.00 0.00 H new TER 173 SER A 11