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= -0.187 X(o=-0.19,f=0) 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 -14.563 0.707 -1.355 1.00 0.00 N ATOM 22 CA GLU A 2 -13.513 1.159 -2.308 1.00 0.00 C ATOM 23 C GLU A 2 -12.302 1.955 -1.735 1.00 0.00 C ATOM 24 O GLU A 2 -11.169 1.737 -2.176 1.00 0.00 O ATOM 25 CB GLU A 2 -14.223 1.963 -3.440 1.00 0.00 C ATOM 26 CG GLU A 2 -15.111 1.133 -4.400 1.00 0.00 C ATOM 27 CD GLU A 2 -15.731 1.985 -5.510 1.00 0.00 C ATOM 28 OE1 GLU A 2 -15.221 2.125 -6.621 1.00 0.00 O ATOM 29 OE2 GLU A 2 -16.911 2.567 -5.121 1.00 0.00 O ATOM 0 HA GLU A 2 -13.030 0.249 -2.663 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.840 2.734 -2.980 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.462 2.474 -4.030 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -14.513 0.339 -4.847 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -15.905 0.651 -3.830 1.00 0.00 H new ATOM 37 N VAL A 3 -12.540 2.861 -0.768 1.00 0.00 N ATOM 38 CA VAL A 3 -11.479 3.660 -0.092 1.00 0.00 C ATOM 39 C VAL A 3 -10.593 2.734 0.802 1.00 0.00 C ATOM 40 O VAL A 3 -9.375 2.707 0.619 1.00 0.00 O ATOM 41 CB VAL A 3 -12.110 4.877 0.673 1.00 0.00 C ATOM 42 CG1 VAL A 3 -11.050 5.759 1.365 1.00 0.00 C ATOM 43 CG2 VAL A 3 -12.982 5.801 -0.212 1.00 0.00 C ATOM 0 H VAL A 3 -13.478 3.067 -0.425 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.809 4.093 -0.834 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.749 4.399 1.415 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.543 6.585 1.878 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.495 5.161 2.088 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.362 6.155 0.618 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.379 6.616 0.393 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.375 6.211 -1.019 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.807 5.227 -0.635 1.00 0.00 H new ATOM 53 N SER A 4 -11.215 1.974 1.725 1.00 0.00 N ATOM 54 CA SER A 4 -10.509 1.009 2.619 1.00 0.00 C ATOM 55 C SER A 4 -9.607 -0.038 1.884 1.00 0.00 C ATOM 56 O SER A 4 -8.436 -0.182 2.245 1.00 0.00 O ATOM 57 CB SER A 4 -11.539 0.294 3.529 1.00 0.00 C ATOM 58 OG SER A 4 -12.263 1.217 4.336 1.00 0.00 O ATOM 0 H SER A 4 -12.223 2.005 1.879 1.00 0.00 H new ATOM 0 HA SER A 4 -9.816 1.606 3.212 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.236 -0.274 2.913 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.023 -0.422 4.169 1.00 0.00 H new ATOM 0 HG SER A 4 -12.904 0.730 4.895 1.00 0.00 H new ATOM 64 N GLU A 5 -10.143 -0.715 0.842 1.00 0.00 N ATOM 65 CA GLU A 5 -9.384 -1.714 0.029 1.00 0.00 C ATOM 66 C GLU A 5 -8.133 -1.159 -0.724 1.00 0.00 C ATOM 67 O GLU A 5 -7.069 -1.780 -0.656 1.00 0.00 O ATOM 68 CB GLU A 5 -10.338 -2.525 -0.902 1.00 0.00 C ATOM 69 CG GLU A 5 -11.073 -1.764 -2.025 1.00 0.00 C ATOM 70 CD GLU A 5 -12.206 -2.576 -2.660 1.00 0.00 C ATOM 71 OE1 GLU A 5 -13.361 -2.577 -2.235 1.00 0.00 O ATOM 72 OE2 GLU A 5 -11.781 -3.297 -3.747 1.00 0.00 O ATOM 0 H GLU A 5 -11.108 -0.590 0.536 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.951 -2.400 0.757 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.756 -3.322 -1.364 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -11.090 -3.003 -0.275 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.481 -0.837 -1.621 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.356 -1.487 -2.797 1.00 0.00 H new ATOM 80 N ARG A 6 -8.259 -0.002 -1.409 1.00 0.00 N ATOM 81 CA ARG A 6 -7.129 0.651 -2.130 1.00 0.00 C ATOM 82 C ARG A 6 -6.021 1.239 -1.201 1.00 0.00 C ATOM 83 O ARG A 6 -4.843 1.076 -1.531 1.00 0.00 O ATOM 84 CB ARG A 6 -7.722 1.697 -3.120 1.00 0.00 C ATOM 85 CG ARG A 6 -6.740 2.217 -4.197 1.00 0.00 C ATOM 86 CD ARG A 6 -7.357 3.306 -5.100 1.00 0.00 C ATOM 87 NE ARG A 6 -6.377 3.777 -6.108 1.00 0.00 N ATOM 88 CZ ARG A 6 -6.625 4.727 -7.031 1.00 0.00 C ATOM 89 NH1 ARG A 6 -7.791 5.362 -7.150 1.00 0.00 N ATOM 90 NH2 ARG A 6 -5.656 5.048 -7.867 1.00 0.00 N ATOM 0 H ARG A 6 -9.139 0.509 -1.482 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.590 -0.116 -2.687 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.582 1.253 -3.620 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.091 2.548 -2.547 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.852 2.618 -3.708 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.413 1.382 -4.816 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.239 2.910 -5.603 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.688 4.146 -4.489 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.450 3.352 -6.102 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.561 5.137 -6.519 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.913 6.072 -7.872 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.751 4.581 -7.803 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.811 5.763 -8.577 1.00 0.00 H new ATOM 103 N VAL A 7 -6.360 1.898 -0.066 1.00 0.00 N ATOM 104 CA VAL A 7 -5.361 2.445 0.909 1.00 0.00 C ATOM 105 C VAL A 7 -4.439 1.297 1.467 1.00 0.00 C ATOM 106 O VAL A 7 -3.219 1.473 1.501 1.00 0.00 O ATOM 107 CB VAL A 7 -6.101 3.297 2.004 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.195 3.739 3.176 1.00 0.00 C ATOM 109 CG2 VAL A 7 -6.752 4.582 1.429 1.00 0.00 C ATOM 0 H VAL A 7 -7.328 2.069 0.206 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.676 3.131 0.411 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.864 2.612 2.374 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.780 4.322 3.888 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.789 2.859 3.674 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.377 4.349 2.793 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.248 5.129 2.231 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.982 5.211 0.982 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.484 4.310 0.669 1.00 0.00 H new ATOM 119 N HIS A 8 -5.024 0.140 1.868 1.00 0.00 N ATOM 120 CA HIS A 8 -4.294 -1.050 2.364 1.00 0.00 C ATOM 121 C HIS A 8 -3.235 -1.591 1.353 1.00 0.00 C ATOM 122 O HIS A 8 -2.071 -1.757 1.725 1.00 0.00 O ATOM 123 CB HIS A 8 -5.343 -2.151 2.689 1.00 0.00 C ATOM 124 CG HIS A 8 -4.858 -3.095 3.780 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.542 -3.374 4.961 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.669 -3.828 3.705 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.663 -4.281 5.505 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.517 -4.614 4.831 1.00 0.00 N ATOM 0 H HIS A 8 -6.035 0.008 1.855 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.733 -0.761 3.253 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.275 -1.682 3.003 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.561 -2.722 1.786 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.969 -3.786 2.884 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.876 -4.731 6.463 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.768 -5.257 5.087 1.00 0.00 H new ATOM 136 N VAL A 9 -3.651 -1.835 0.088 1.00 0.00 N ATOM 137 CA VAL A 9 -2.755 -2.353 -0.981 1.00 0.00 C ATOM 138 C VAL A 9 -1.624 -1.348 -1.407 1.00 0.00 C ATOM 139 O VAL A 9 -0.523 -1.800 -1.730 1.00 0.00 O ATOM 140 CB VAL A 9 -3.571 -2.967 -2.175 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.649 -3.996 -1.757 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.197 -1.969 -3.170 1.00 0.00 C ATOM 0 H VAL A 9 -4.610 -1.681 -0.222 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.196 -3.182 -0.547 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.769 -3.481 -2.705 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.162 -4.367 -2.645 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.175 -4.829 -1.237 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.371 -3.518 -1.094 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.732 -2.516 -3.946 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.891 -1.316 -2.642 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.410 -1.369 -3.627 1.00 0.00 H new ATOM 152 N TYR A 10 -1.884 -0.016 -1.399 1.00 0.00 N ATOM 153 CA TYR A 10 -0.869 1.026 -1.733 1.00 0.00 C ATOM 154 C TYR A 10 0.277 1.119 -0.669 1.00 0.00 C ATOM 155 O TYR A 10 1.439 1.239 -1.064 1.00 0.00 O ATOM 156 CB TYR A 10 -1.597 2.391 -1.958 1.00 0.00 C ATOM 157 CG TYR A 10 -0.734 3.477 -2.631 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.438 3.402 -3.998 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.239 4.551 -1.883 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.348 4.381 -4.602 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.540 5.533 -2.491 1.00 0.00 C ATOM 162 CZ TYR A 10 0.837 5.446 -3.849 1.00 0.00 C ATOM 163 OH TYR A 10 1.621 6.403 -4.442 1.00 0.00 O ATOM 0 H TYR A 10 -2.798 0.369 -1.162 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.365 0.741 -2.656 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.482 2.219 -2.570 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.943 2.766 -0.995 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.821 2.581 -4.587 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.462 4.619 -0.828 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.578 4.314 -5.655 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.914 6.362 -1.909 1.00 0.00 H new ATOM 0 HH TYR A 10 1.877 7.075 -3.776 1.00 0.00 H new ATOM 173 N HIS A 11 -0.037 1.068 0.647 1.00 0.00 N ATOM 174 CA HIS A 11 0.974 1.095 1.744 1.00 0.00 C ATOM 175 C HIS A 11 1.918 -0.153 1.785 1.00 0.00 C ATOM 176 O HIS A 11 3.087 0.012 2.146 1.00 0.00 O ATOM 177 CB HIS A 11 0.265 1.327 3.105 1.00 0.00 C ATOM 178 CG HIS A 11 -0.032 2.799 3.404 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.583 3.517 4.429 1.00 0.00 N ATOM 180 CD2 HIS A 11 -0.975 3.602 2.737 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.069 4.717 4.273 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.011 4.866 3.292 1.00 0.00 N ATOM 0 H HIS A 11 -0.998 1.007 0.984 1.00 0.00 H new ATOM 0 HA HIS A 11 1.641 1.931 1.533 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.670 0.768 3.117 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.888 0.923 3.902 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.585 3.276 1.908 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.163 5.545 4.927 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.577 5.677 3.042 1.00 0.00 H new ATOM 190 N ILE A 12 1.438 -1.373 1.432 1.00 0.00 N ATOM 191 CA ILE A 12 2.276 -2.616 1.385 1.00 0.00 C ATOM 192 C ILE A 12 3.408 -2.448 0.305 1.00 0.00 C ATOM 193 O ILE A 12 4.576 -2.677 0.629 1.00 0.00 O ATOM 194 CB ILE A 12 1.386 -3.906 1.206 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.412 -4.141 2.404 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.228 -5.192 0.984 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.710 -5.163 2.152 1.00 0.00 C ATOM 0 H ILE A 12 0.464 -1.531 1.172 1.00 0.00 H new ATOM 0 HA ILE A 12 2.778 -2.762 2.341 1.00 0.00 H new ATOM 0 HB ILE A 12 0.799 -3.711 0.309 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.994 -4.471 3.264 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.042 -3.187 2.673 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.562 -6.047 0.867 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.835 -5.079 0.085 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.879 -5.354 1.843 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.329 -5.252 3.045 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.325 -4.830 1.316 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.272 -6.133 1.916 1.00 0.00 H new ATOM 209 N LEU A 13 3.067 -2.043 -0.943 1.00 0.00 N ATOM 210 CA LEU A 13 4.060 -1.801 -2.026 1.00 0.00 C ATOM 211 C LEU A 13 4.989 -0.576 -1.724 1.00 0.00 C ATOM 212 O LEU A 13 6.193 -0.708 -1.958 1.00 0.00 O ATOM 213 CB LEU A 13 3.363 -1.675 -3.419 1.00 0.00 C ATOM 214 CG LEU A 13 2.974 -3.006 -4.131 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.826 -3.786 -3.457 1.00 0.00 C ATOM 216 CD2 LEU A 13 2.608 -2.743 -5.607 1.00 0.00 C ATOM 0 H LEU A 13 2.102 -1.875 -1.229 1.00 0.00 H new ATOM 0 HA LEU A 13 4.710 -2.676 -2.062 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.459 -1.079 -3.294 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.024 -1.116 -4.081 1.00 0.00 H new ATOM 0 HG LEU A 13 3.861 -3.635 -4.055 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.625 -4.697 -4.021 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.112 -4.046 -2.438 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.929 -3.167 -3.435 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.339 -3.683 -6.088 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.763 -2.056 -5.656 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.463 -2.304 -6.121 1.00 0.00 H new ATOM 228 N LYS A 14 4.481 0.567 -1.186 1.00 0.00 N ATOM 229 CA LYS A 14 5.319 1.755 -0.831 1.00 0.00 C ATOM 230 C LYS A 14 6.469 1.485 0.188 1.00 0.00 C ATOM 231 O LYS A 14 7.584 1.966 -0.021 1.00 0.00 O ATOM 232 CB LYS A 14 4.415 2.917 -0.323 1.00 0.00 C ATOM 233 CG LYS A 14 3.624 3.704 -1.399 1.00 0.00 C ATOM 234 CD LYS A 14 4.337 4.934 -2.009 1.00 0.00 C ATOM 235 CE LYS A 14 5.492 4.628 -2.981 1.00 0.00 C ATOM 236 NZ LYS A 14 6.030 5.857 -3.590 1.00 0.00 N ATOM 0 H LYS A 14 3.489 0.694 -0.986 1.00 0.00 H new ATOM 0 HA LYS A 14 5.822 2.031 -1.758 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.702 2.506 0.391 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.042 3.622 0.223 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.372 3.019 -2.208 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.684 4.037 -0.958 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.596 5.536 -2.534 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.725 5.546 -1.195 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.288 4.107 -2.449 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.140 3.957 -3.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.806 5.612 -4.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.276 6.341 -4.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.388 6.486 -2.843 1.00 0.00 H new ATOM 249 N HIS A 15 6.192 0.731 1.271 1.00 0.00 N ATOM 250 CA HIS A 15 7.206 0.353 2.300 1.00 0.00 C ATOM 251 C HIS A 15 8.367 -0.549 1.761 1.00 0.00 C ATOM 252 O HIS A 15 9.524 -0.328 2.130 1.00 0.00 O ATOM 253 CB HIS A 15 6.458 -0.270 3.512 1.00 0.00 C ATOM 254 CG HIS A 15 7.349 -0.589 4.713 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.601 0.288 5.764 1.00 0.00 N ATOM 256 CD2 HIS A 15 8.019 -1.811 4.908 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.422 -0.517 6.518 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.730 -1.782 6.091 1.00 0.00 N ATOM 0 H HIS A 15 5.261 0.362 1.465 1.00 0.00 H new ATOM 0 HA HIS A 15 7.728 1.256 2.616 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.673 0.417 3.830 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.967 -1.187 3.187 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.982 -2.651 4.230 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.826 -0.151 7.450 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.316 -2.497 6.523 1.00 0.00 H new