USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 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 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.335 X(o=-0.33,f=-0.69) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 9 HIS : no HE2:sc= 0.298 K(o=0.3,f=-1.4) USER MOD Single : A 10 SER OG : rot 70:sc= 1.2 USER MOD Single : A 13 GLN : amide:sc= -0.196 K(o=-0.2,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 27 N TYR A 2 1.592 3.759 2.220 1.00 0.00 N ATOM 28 CA TYR A 2 0.962 2.470 2.000 1.00 0.00 C ATOM 29 C TYR A 2 0.115 1.919 3.136 1.00 0.00 C ATOM 30 O TYR A 2 0.629 1.337 4.091 1.00 0.00 O ATOM 31 CB TYR A 2 1.920 1.437 1.421 1.00 0.00 C ATOM 32 CG TYR A 2 2.175 1.628 -0.058 1.00 0.00 C ATOM 33 CD1 TYR A 2 1.139 1.398 -0.971 1.00 0.00 C ATOM 34 CD2 TYR A 2 3.438 2.032 -0.510 1.00 0.00 C ATOM 35 CE1 TYR A 2 1.352 1.587 -2.343 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.660 2.221 -1.882 1.00 0.00 C ATOM 37 CZ TYR A 2 2.617 1.999 -2.804 1.00 0.00 C ATOM 38 OH TYR A 2 2.833 2.174 -4.136 1.00 0.00 O ATOM 0 HA TYR A 2 0.217 2.695 1.236 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.868 1.489 1.957 1.00 0.00 H new ATOM 0 HB3 TYR A 2 1.514 0.439 1.588 1.00 0.00 H new ATOM 0 HD1 TYR A 2 0.172 1.074 -0.617 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.238 2.197 0.196 1.00 0.00 H new ATOM 0 HE1 TYR A 2 0.549 1.417 -3.044 1.00 0.00 H new ATOM 0 HE2 TYR A 2 4.631 2.537 -2.233 1.00 0.00 H new ATOM 0 HH TYR A 2 3.759 2.461 -4.282 1.00 0.00 H new ATOM 48 N HIS A 3 -1.196 2.113 3.017 1.00 0.00 N ATOM 49 CA HIS A 3 -2.165 1.621 3.984 1.00 0.00 C ATOM 50 C HIS A 3 -2.420 0.123 3.817 1.00 0.00 C ATOM 51 O HIS A 3 -2.971 -0.517 4.713 1.00 0.00 O ATOM 52 CB HIS A 3 -3.448 2.423 3.794 1.00 0.00 C ATOM 53 CG HIS A 3 -4.036 2.303 2.413 1.00 0.00 C ATOM 54 ND1 HIS A 3 -4.725 1.194 1.923 1.00 0.00 N ATOM 55 CD2 HIS A 3 -4.004 3.276 1.456 1.00 0.00 C ATOM 56 CE1 HIS A 3 -5.080 1.525 0.672 1.00 0.00 C ATOM 57 NE2 HIS A 3 -4.663 2.767 0.364 1.00 0.00 N ATOM 0 H HIS A 3 -1.616 2.621 2.239 1.00 0.00 H new ATOM 0 HA HIS A 3 -1.780 1.751 4.995 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.186 2.090 4.524 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.244 3.473 4.003 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.550 4.252 1.541 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.628 0.880 0.001 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -4.811 3.246 -0.524 1.00 0.00 H new ATOM 65 N ARG A 4 -2.016 -0.438 2.674 1.00 0.00 N ATOM 66 CA ARG A 4 -2.134 -1.867 2.409 1.00 0.00 C ATOM 67 C ARG A 4 -1.173 -2.702 3.250 1.00 0.00 C ATOM 68 O ARG A 4 -1.302 -3.923 3.276 1.00 0.00 O ATOM 69 CB ARG A 4 -1.902 -2.137 0.916 1.00 0.00 C ATOM 70 CG ARG A 4 -3.188 -1.979 0.105 1.00 0.00 C ATOM 71 CD ARG A 4 -4.167 -3.106 0.443 1.00 0.00 C ATOM 72 NE ARG A 4 -5.365 -3.043 -0.403 1.00 0.00 N ATOM 73 CZ ARG A 4 -5.617 -3.848 -1.439 1.00 0.00 C ATOM 74 NH1 ARG A 4 -4.754 -4.794 -1.802 1.00 0.00 N ATOM 75 NH2 ARG A 4 -6.745 -3.707 -2.124 1.00 0.00 N ATOM 0 H ARG A 4 -1.598 0.090 1.908 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.143 -2.168 2.690 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.146 -1.451 0.536 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.511 -3.146 0.785 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.646 -1.013 0.319 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.959 -1.994 -0.961 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.675 -4.070 0.310 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.456 -3.038 1.492 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.059 -2.329 -0.183 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.882 -4.914 -1.286 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.964 -5.399 -2.596 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.416 -2.986 -1.859 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.941 -4.320 -2.916 1.00 0.00 H new ATOM 89 N LEU A 5 -0.218 -2.070 3.938 1.00 0.00 N ATOM 90 CA LEU A 5 0.718 -2.804 4.772 1.00 0.00 C ATOM 91 C LEU A 5 -0.012 -3.392 5.977 1.00 0.00 C ATOM 92 O LEU A 5 0.199 -4.553 6.322 1.00 0.00 O ATOM 93 CB LEU A 5 1.868 -1.861 5.158 1.00 0.00 C ATOM 94 CG LEU A 5 2.997 -2.476 6.000 1.00 0.00 C ATOM 95 CD1 LEU A 5 2.620 -2.627 7.473 1.00 0.00 C ATOM 96 CD2 LEU A 5 3.454 -3.822 5.441 1.00 0.00 C ATOM 0 H LEU A 5 -0.079 -1.060 3.930 1.00 0.00 H new ATOM 0 HA LEU A 5 1.149 -3.649 4.235 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.303 -1.459 4.243 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.450 -1.019 5.709 1.00 0.00 H new ATOM 0 HG LEU A 5 3.826 -1.771 5.939 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.455 -3.066 8.019 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.388 -1.648 7.891 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.748 -3.275 7.561 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.253 -4.223 6.065 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.615 -4.517 5.435 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.821 -3.688 4.423 1.00 0.00 H new ATOM 108 N SER A 6 -0.875 -2.598 6.616 1.00 0.00 N ATOM 109 CA SER A 6 -1.629 -3.052 7.774 1.00 0.00 C ATOM 110 C SER A 6 -2.670 -4.103 7.383 1.00 0.00 C ATOM 111 O SER A 6 -3.179 -4.826 8.241 1.00 0.00 O ATOM 112 CB SER A 6 -2.299 -1.850 8.438 1.00 0.00 C ATOM 113 OG SER A 6 -3.006 -2.262 9.591 1.00 0.00 O ATOM 0 H SER A 6 -1.065 -1.633 6.345 1.00 0.00 H new ATOM 0 HA SER A 6 -0.943 -3.522 8.479 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.547 -1.109 8.709 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.981 -1.371 7.736 1.00 0.00 H new ATOM 0 HG SER A 6 -3.430 -1.484 10.010 1.00 0.00 H new ATOM 119 N HIS A 7 -2.993 -4.196 6.088 1.00 0.00 N ATOM 120 CA HIS A 7 -3.947 -5.175 5.597 1.00 0.00 C ATOM 121 C HIS A 7 -3.334 -6.571 5.654 1.00 0.00 C ATOM 122 O HIS A 7 -4.032 -7.550 5.914 1.00 0.00 O ATOM 123 CB HIS A 7 -4.311 -4.822 4.153 1.00 0.00 C ATOM 124 CG HIS A 7 -5.531 -5.546 3.645 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.587 -6.904 3.309 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.747 -4.977 3.406 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.842 -7.117 2.884 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.560 -5.979 2.932 1.00 0.00 N ATOM 0 H HIS A 7 -2.600 -3.596 5.363 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.843 -5.164 6.217 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.480 -3.748 4.082 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.465 -5.055 3.506 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.018 -3.943 3.559 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.224 -8.070 2.549 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -8.539 -5.878 2.663 1.00 0.00 H new ATOM 136 N ILE A 8 -2.023 -6.667 5.414 1.00 0.00 N ATOM 137 CA ILE A 8 -1.324 -7.942 5.412 1.00 0.00 C ATOM 138 C ILE A 8 -1.216 -8.486 6.836 1.00 0.00 C ATOM 139 O ILE A 8 -1.319 -9.694 7.045 1.00 0.00 O ATOM 140 CB ILE A 8 0.052 -7.763 4.763 1.00 0.00 C ATOM 141 CG1 ILE A 8 -0.142 -7.347 3.297 1.00 0.00 C ATOM 142 CG2 ILE A 8 0.877 -9.050 4.851 1.00 0.00 C ATOM 143 CD1 ILE A 8 1.171 -6.913 2.639 1.00 0.00 C ATOM 0 H ILE A 8 -1.425 -5.864 5.217 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.883 -8.673 4.828 1.00 0.00 H new ATOM 0 HB ILE A 8 0.601 -6.988 5.297 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.568 -8.180 2.738 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.860 -6.528 3.246 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.848 -8.892 4.382 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.019 -9.320 5.897 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.352 -9.855 4.336 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.983 -6.628 1.604 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.585 -6.062 3.180 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.881 -7.739 2.664 1.00 0.00 H new ATOM 155 N HIS A 9 -1.016 -7.608 7.822 1.00 0.00 N ATOM 156 CA HIS A 9 -0.986 -8.024 9.217 1.00 0.00 C ATOM 157 C HIS A 9 -2.389 -8.408 9.689 1.00 0.00 C ATOM 158 O HIS A 9 -2.537 -9.244 10.577 1.00 0.00 O ATOM 159 CB HIS A 9 -0.426 -6.895 10.080 1.00 0.00 C ATOM 160 CG HIS A 9 1.022 -6.595 9.797 1.00 0.00 C ATOM 161 ND1 HIS A 9 1.524 -6.081 8.599 1.00 0.00 N ATOM 162 CD2 HIS A 9 2.048 -6.752 10.679 1.00 0.00 C ATOM 163 CE1 HIS A 9 2.844 -5.951 8.790 1.00 0.00 C ATOM 164 NE2 HIS A 9 3.189 -6.345 10.029 1.00 0.00 N ATOM 0 H HIS A 9 -0.873 -6.609 7.676 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.341 -8.897 9.312 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -1.016 -5.993 9.915 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.537 -7.161 11.131 1.00 0.00 H new ATOM 0 HD1 HIS A 9 0.997 -5.853 7.756 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.979 -7.123 11.691 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.537 -5.580 8.049 1.00 0.00 H new ATOM 172 N SER A 10 -3.424 -7.799 9.098 1.00 0.00 N ATOM 173 CA SER A 10 -4.803 -8.114 9.448 1.00 0.00 C ATOM 174 C SER A 10 -5.200 -9.469 8.868 1.00 0.00 C ATOM 175 O SER A 10 -6.025 -10.170 9.446 1.00 0.00 O ATOM 176 CB SER A 10 -5.733 -7.023 8.920 1.00 0.00 C ATOM 177 OG SER A 10 -5.418 -5.785 9.524 1.00 0.00 O ATOM 0 H SER A 10 -3.326 -7.086 8.375 1.00 0.00 H new ATOM 0 HA SER A 10 -4.890 -8.162 10.533 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.636 -6.944 7.837 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.770 -7.285 9.129 1.00 0.00 H new ATOM 0 HG SER A 10 -4.554 -5.468 9.188 1.00 0.00 H new ATOM 183 N ARG A 11 -4.615 -9.843 7.724 1.00 0.00 N ATOM 184 CA ARG A 11 -4.857 -11.139 7.105 1.00 0.00 C ATOM 185 C ARG A 11 -4.154 -12.240 7.892 1.00 0.00 C ATOM 186 O ARG A 11 -4.647 -13.364 7.962 1.00 0.00 O ATOM 187 CB ARG A 11 -4.368 -11.087 5.658 1.00 0.00 C ATOM 188 CG ARG A 11 -4.610 -12.414 4.942 1.00 0.00 C ATOM 189 CD ARG A 11 -4.210 -12.279 3.473 1.00 0.00 C ATOM 190 NE ARG A 11 -4.432 -13.533 2.742 1.00 0.00 N ATOM 191 CZ ARG A 11 -3.496 -14.460 2.517 1.00 0.00 C ATOM 192 NH1 ARG A 11 -2.252 -14.301 2.961 1.00 0.00 N ATOM 193 NH2 ARG A 11 -3.800 -15.562 1.839 1.00 0.00 N ATOM 0 H ARG A 11 -3.963 -9.253 7.207 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.923 -11.366 7.111 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.882 -10.286 5.127 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.304 -10.850 5.640 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.031 -13.207 5.416 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.660 -12.696 5.020 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.786 -11.478 3.009 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.159 -11.997 3.404 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.369 -13.709 2.379 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.000 -13.461 3.482 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.550 -15.019 2.780 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.748 -15.701 1.490 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.085 -16.269 1.668 1.00 0.00 H new ATOM 207 N LEU A 12 -3.002 -11.919 8.487 1.00 0.00 N ATOM 208 CA LEU A 12 -2.262 -12.847 9.326 1.00 0.00 C ATOM 209 C LEU A 12 -2.965 -13.027 10.672 1.00 0.00 C ATOM 210 O LEU A 12 -2.859 -14.087 11.289 1.00 0.00 O ATOM 211 CB LEU A 12 -0.833 -12.309 9.480 1.00 0.00 C ATOM 212 CG LEU A 12 0.029 -13.123 10.453 1.00 0.00 C ATOM 213 CD1 LEU A 12 1.485 -13.055 9.999 1.00 0.00 C ATOM 214 CD2 LEU A 12 -0.036 -12.556 11.873 1.00 0.00 C ATOM 0 H LEU A 12 -2.561 -11.004 8.396 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.219 -13.835 8.868 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.351 -12.298 8.503 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.878 -11.276 9.825 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.349 -14.146 10.457 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.107 -13.631 10.684 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.573 -13.469 8.994 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.816 -12.017 9.994 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.587 -13.158 12.534 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.326 -11.528 11.871 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.067 -12.577 12.227 1.00 0.00 H new ATOM 226 N GLN A 13 -3.677 -11.995 11.128 1.00 0.00 N ATOM 227 CA GLN A 13 -4.405 -12.043 12.387 1.00 0.00 C ATOM 228 C GLN A 13 -5.705 -12.834 12.229 1.00 0.00 C ATOM 229 O GLN A 13 -6.184 -13.438 13.189 1.00 0.00 O ATOM 230 CB GLN A 13 -4.675 -10.607 12.854 1.00 0.00 C ATOM 231 CG GLN A 13 -5.505 -10.544 14.139 1.00 0.00 C ATOM 232 CD GLN A 13 -4.795 -11.173 15.337 1.00 0.00 C ATOM 233 OE1 GLN A 13 -3.602 -11.458 15.292 1.00 0.00 O ATOM 234 NE2 GLN A 13 -5.533 -11.395 16.423 1.00 0.00 N ATOM 0 H GLN A 13 -3.762 -11.107 10.633 1.00 0.00 H new ATOM 0 HA GLN A 13 -3.808 -12.556 13.141 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.725 -10.098 13.016 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.196 -10.065 12.064 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -5.736 -9.503 14.366 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -6.455 -11.054 13.977 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.522 -11.146 16.427 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.109 -11.814 17.251 1.00 0.00 H new ATOM 243 N ASP A 14 -6.277 -12.834 11.021 1.00 0.00 N ATOM 244 CA ASP A 14 -7.486 -13.584 10.712 1.00 0.00 C ATOM 245 C ASP A 14 -7.274 -15.083 10.481 1.00 0.00 C ATOM 246 O ASP A 14 -8.220 -15.808 10.182 1.00 0.00 O ATOM 247 CB ASP A 14 -8.258 -12.921 9.566 1.00 0.00 C ATOM 248 CG ASP A 14 -8.953 -11.631 9.995 1.00 0.00 C ATOM 249 OD1 ASP A 14 -8.848 -11.271 11.191 1.00 0.00 O ATOM 250 OD2 ASP A 14 -9.594 -11.013 9.116 1.00 0.00 O ATOM 0 H ASP A 14 -5.907 -12.308 10.229 1.00 0.00 H new ATOM 0 HA ASP A 14 -8.097 -13.543 11.614 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.571 -12.704 8.748 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.001 -13.619 9.182 1.00 0.00 H new