USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 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= -0.439 K(o=-0.44,f=-2.2) USER MOD Single : A 6 SER OG : rot -89:sc= 1.29 USER MOD Single : A 7 HIS : no HD1:sc= -0.119 K(o=-0.12,f=-0.68) USER MOD Single : A 9 HIS : no HD1:sc= -0.264 X(o=-0.26,f=-0.13) USER MOD Single : A 10 SER OG : rot -71:sc= 1.28 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD ----------------------------------------------------------------- ATOM 27 N TYR A 2 2.183 2.035 4.185 1.00 0.00 N ATOM 28 CA TYR A 2 1.234 1.752 5.254 1.00 0.00 C ATOM 29 C TYR A 2 -0.254 1.657 4.892 1.00 0.00 C ATOM 30 O TYR A 2 -1.018 1.009 5.605 1.00 0.00 O ATOM 31 CB TYR A 2 1.521 2.648 6.463 1.00 0.00 C ATOM 32 CG TYR A 2 0.402 2.745 7.474 1.00 0.00 C ATOM 33 CD1 TYR A 2 -0.643 3.662 7.276 1.00 0.00 C ATOM 34 CD2 TYR A 2 0.410 1.924 8.611 1.00 0.00 C ATOM 35 CE1 TYR A 2 -1.680 3.757 8.211 1.00 0.00 C ATOM 36 CE2 TYR A 2 -0.625 2.016 9.553 1.00 0.00 C ATOM 37 CZ TYR A 2 -1.677 2.932 9.355 1.00 0.00 C ATOM 38 OH TYR A 2 -2.685 3.021 10.269 1.00 0.00 O ATOM 0 HA TYR A 2 1.424 0.711 5.516 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.413 2.276 6.967 1.00 0.00 H new ATOM 0 HB3 TYR A 2 1.753 3.651 6.105 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -0.646 4.295 6.401 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.215 1.220 8.761 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -2.483 4.462 8.056 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.616 1.385 10.430 1.00 0.00 H new ATOM 0 HH TYR A 2 -2.527 2.381 10.994 1.00 0.00 H new ATOM 48 N HIS A 3 -0.679 2.293 3.794 1.00 0.00 N ATOM 49 CA HIS A 3 -2.082 2.291 3.394 1.00 0.00 C ATOM 50 C HIS A 3 -2.545 0.904 2.959 1.00 0.00 C ATOM 51 O HIS A 3 -3.744 0.661 2.836 1.00 0.00 O ATOM 52 CB HIS A 3 -2.297 3.314 2.277 1.00 0.00 C ATOM 53 CG HIS A 3 -1.585 2.999 0.987 1.00 0.00 C ATOM 54 ND1 HIS A 3 -1.833 1.888 0.179 1.00 0.00 N ATOM 55 CD2 HIS A 3 -0.635 3.779 0.391 1.00 0.00 C ATOM 56 CE1 HIS A 3 -1.014 2.020 -0.876 1.00 0.00 C ATOM 57 NE2 HIS A 3 -0.283 3.140 -0.774 1.00 0.00 N ATOM 0 H HIS A 3 -0.066 2.816 3.168 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.685 2.570 4.258 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.365 3.393 2.076 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.966 4.291 2.629 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -0.239 4.713 0.762 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.952 1.320 -1.696 1.00 0.00 H new ATOM 0 HE2 HIS A 3 0.414 3.462 -1.445 1.00 0.00 H new ATOM 65 N ARG A 4 -1.591 -0.010 2.726 1.00 0.00 N ATOM 66 CA ARG A 4 -1.876 -1.389 2.353 1.00 0.00 C ATOM 67 C ARG A 4 -1.068 -2.397 3.161 1.00 0.00 C ATOM 68 O ARG A 4 -1.459 -3.558 3.239 1.00 0.00 O ATOM 69 CB ARG A 4 -1.619 -1.582 0.857 1.00 0.00 C ATOM 70 CG ARG A 4 -2.911 -1.452 0.050 1.00 0.00 C ATOM 71 CD ARG A 4 -3.840 -2.641 0.311 1.00 0.00 C ATOM 72 NE ARG A 4 -3.257 -3.894 -0.183 1.00 0.00 N ATOM 73 CZ ARG A 4 -3.449 -4.382 -1.415 1.00 0.00 C ATOM 74 NH1 ARG A 4 -4.202 -3.737 -2.300 1.00 0.00 N ATOM 75 NH2 ARG A 4 -2.882 -5.531 -1.767 1.00 0.00 N ATOM 0 H ARG A 4 -0.594 0.197 2.794 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.926 -1.576 2.578 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.896 -0.843 0.512 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.178 -2.564 0.685 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.418 -0.524 0.315 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.676 -1.395 -1.013 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.034 -2.725 1.380 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.800 -2.468 -0.175 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.667 -4.428 0.454 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.645 -2.854 -2.045 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.337 -4.125 -3.234 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.302 -6.039 -1.099 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.027 -5.905 -2.705 1.00 0.00 H new ATOM 89 N LEU A 5 0.047 -1.984 3.764 1.00 0.00 N ATOM 90 CA LEU A 5 0.818 -2.894 4.595 1.00 0.00 C ATOM 91 C LEU A 5 0.089 -3.168 5.907 1.00 0.00 C ATOM 92 O LEU A 5 0.205 -4.260 6.459 1.00 0.00 O ATOM 93 CB LEU A 5 2.213 -2.296 4.824 1.00 0.00 C ATOM 94 CG LEU A 5 3.078 -3.140 5.768 1.00 0.00 C ATOM 95 CD1 LEU A 5 3.331 -4.530 5.189 1.00 0.00 C ATOM 96 CD2 LEU A 5 4.413 -2.438 5.984 1.00 0.00 C ATOM 0 H LEU A 5 0.428 -1.040 3.692 1.00 0.00 H new ATOM 0 HA LEU A 5 0.932 -3.854 4.092 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.722 -2.197 3.865 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.109 -1.292 5.235 1.00 0.00 H new ATOM 0 HG LEU A 5 2.548 -3.252 6.714 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.947 -5.105 5.880 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.380 -5.041 5.039 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.847 -4.438 4.234 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.033 -3.033 6.655 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.922 -2.322 5.027 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.241 -1.456 6.425 1.00 0.00 H new ATOM 108 N SER A 6 -0.670 -2.186 6.403 1.00 0.00 N ATOM 109 CA SER A 6 -1.457 -2.357 7.617 1.00 0.00 C ATOM 110 C SER A 6 -2.633 -3.302 7.384 1.00 0.00 C ATOM 111 O SER A 6 -3.254 -3.762 8.339 1.00 0.00 O ATOM 112 CB SER A 6 -1.951 -0.995 8.105 1.00 0.00 C ATOM 113 OG SER A 6 -2.776 -0.388 7.133 1.00 0.00 O ATOM 0 H SER A 6 -0.753 -1.263 5.977 1.00 0.00 H new ATOM 0 HA SER A 6 -0.822 -2.804 8.382 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.505 -1.115 9.036 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.100 -0.350 8.322 1.00 0.00 H new ATOM 0 HG SER A 6 -2.225 0.148 6.525 1.00 0.00 H new ATOM 119 N HIS A 7 -2.942 -3.594 6.117 1.00 0.00 N ATOM 120 CA HIS A 7 -4.026 -4.498 5.759 1.00 0.00 C ATOM 121 C HIS A 7 -3.552 -5.948 5.772 1.00 0.00 C ATOM 122 O HIS A 7 -4.293 -6.842 6.167 1.00 0.00 O ATOM 123 CB HIS A 7 -4.517 -4.129 4.361 1.00 0.00 C ATOM 124 CG HIS A 7 -5.715 -4.927 3.912 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.691 -6.269 3.519 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.994 -4.456 3.802 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.957 -6.574 3.191 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.758 -5.507 3.353 1.00 0.00 N ATOM 0 H HIS A 7 -2.445 -3.208 5.315 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.832 -4.401 6.486 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.769 -3.069 4.342 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.705 -4.277 3.649 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.336 -3.456 4.024 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.286 -7.543 2.845 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -8.762 -5.481 3.173 1.00 0.00 H new ATOM 136 N ILE A 8 -2.309 -6.174 5.340 1.00 0.00 N ATOM 137 CA ILE A 8 -1.780 -7.517 5.152 1.00 0.00 C ATOM 138 C ILE A 8 -1.661 -8.278 6.471 1.00 0.00 C ATOM 139 O ILE A 8 -1.714 -9.508 6.471 1.00 0.00 O ATOM 140 CB ILE A 8 -0.436 -7.409 4.420 1.00 0.00 C ATOM 141 CG1 ILE A 8 -0.695 -6.924 2.987 1.00 0.00 C ATOM 142 CG2 ILE A 8 0.307 -8.746 4.391 1.00 0.00 C ATOM 143 CD1 ILE A 8 0.591 -6.498 2.280 1.00 0.00 C ATOM 0 H ILE A 8 -1.648 -5.431 5.113 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.474 -8.099 4.546 1.00 0.00 H new ATOM 0 HB ILE A 8 0.195 -6.700 4.956 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.174 -7.720 2.417 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.390 -6.085 3.009 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.253 -8.625 3.864 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.500 -9.077 5.411 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.302 -9.490 3.877 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.357 -6.163 1.270 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.058 -5.683 2.834 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.277 -7.344 2.232 1.00 0.00 H new ATOM 155 N HIS A 9 -1.502 -7.576 7.600 1.00 0.00 N ATOM 156 CA HIS A 9 -1.381 -8.246 8.888 1.00 0.00 C ATOM 157 C HIS A 9 -2.686 -8.936 9.287 1.00 0.00 C ATOM 158 O HIS A 9 -2.668 -9.874 10.082 1.00 0.00 O ATOM 159 CB HIS A 9 -0.975 -7.239 9.967 1.00 0.00 C ATOM 160 CG HIS A 9 0.166 -6.348 9.557 1.00 0.00 C ATOM 161 ND1 HIS A 9 1.395 -6.786 9.050 1.00 0.00 N ATOM 162 CD2 HIS A 9 0.179 -4.988 9.660 1.00 0.00 C ATOM 163 CE1 HIS A 9 2.109 -5.670 8.842 1.00 0.00 C ATOM 164 NE2 HIS A 9 1.410 -4.579 9.201 1.00 0.00 N ATOM 0 H HIS A 9 -1.455 -6.558 7.642 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.610 -9.011 8.794 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -1.837 -6.620 10.218 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.696 -7.780 10.871 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -0.617 -4.358 10.028 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.111 -5.650 8.440 1.00 0.00 H new ATOM 0 HE2 HIS A 9 1.736 -3.614 9.143 1.00 0.00 H new ATOM 172 N SER A 10 -3.825 -8.493 8.747 1.00 0.00 N ATOM 173 CA SER A 10 -5.116 -9.070 9.102 1.00 0.00 C ATOM 174 C SER A 10 -5.235 -10.502 8.581 1.00 0.00 C ATOM 175 O SER A 10 -6.124 -11.239 9.006 1.00 0.00 O ATOM 176 CB SER A 10 -6.242 -8.210 8.533 1.00 0.00 C ATOM 177 OG SER A 10 -6.268 -8.301 7.124 1.00 0.00 O ATOM 0 H SER A 10 -3.875 -7.737 8.064 1.00 0.00 H new ATOM 0 HA SER A 10 -5.196 -9.095 10.189 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.199 -8.535 8.942 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.103 -7.172 8.834 1.00 0.00 H new ATOM 0 HG SER A 10 -5.494 -7.829 6.751 1.00 0.00 H new ATOM 183 N ARG A 11 -4.346 -10.896 7.662 1.00 0.00 N ATOM 184 CA ARG A 11 -4.339 -12.235 7.081 1.00 0.00 C ATOM 185 C ARG A 11 -3.675 -13.261 7.993 1.00 0.00 C ATOM 186 O ARG A 11 -3.712 -14.456 7.706 1.00 0.00 O ATOM 187 CB ARG A 11 -3.634 -12.190 5.730 1.00 0.00 C ATOM 188 CG ARG A 11 -4.389 -11.280 4.755 1.00 0.00 C ATOM 189 CD ARG A 11 -3.670 -11.201 3.407 1.00 0.00 C ATOM 190 NE ARG A 11 -3.575 -12.518 2.762 1.00 0.00 N ATOM 191 CZ ARG A 11 -4.517 -13.040 1.970 1.00 0.00 C ATOM 192 NH1 ARG A 11 -5.641 -12.375 1.715 1.00 0.00 N ATOM 193 NH2 ARG A 11 -4.335 -14.237 1.425 1.00 0.00 N ATOM 0 H ARG A 11 -3.610 -10.289 7.302 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.374 -12.553 6.954 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.614 -11.827 5.858 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.565 -13.196 5.317 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.401 -11.658 4.609 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.480 -10.281 5.181 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.202 -10.512 2.751 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.669 -10.794 3.552 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.734 -13.071 2.930 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.793 -11.454 2.126 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.351 -12.786 1.109 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.477 -14.757 1.611 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.053 -14.637 0.821 1.00 0.00 H new ATOM 207 N LEU A 12 -3.065 -12.797 9.084 1.00 0.00 N ATOM 208 CA LEU A 12 -2.426 -13.654 10.072 1.00 0.00 C ATOM 209 C LEU A 12 -3.015 -13.384 11.459 1.00 0.00 C ATOM 210 O LEU A 12 -2.928 -14.220 12.354 1.00 0.00 O ATOM 211 CB LEU A 12 -0.912 -13.413 9.993 1.00 0.00 C ATOM 212 CG LEU A 12 -0.119 -14.104 11.107 1.00 0.00 C ATOM 213 CD1 LEU A 12 1.266 -14.471 10.588 1.00 0.00 C ATOM 214 CD2 LEU A 12 0.078 -13.175 12.302 1.00 0.00 C ATOM 0 H LEU A 12 -3.002 -11.803 9.305 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.612 -14.709 9.871 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.547 -13.764 9.028 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.721 -12.341 10.035 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.680 -14.987 11.414 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.832 -14.963 11.379 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.169 -15.146 9.738 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.789 -13.567 10.276 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.644 -13.693 13.076 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.625 -12.287 11.986 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.894 -12.881 12.698 1.00 0.00 H new ATOM 226 N GLN A 13 -3.620 -12.203 11.628 1.00 0.00 N ATOM 227 CA GLN A 13 -4.241 -11.805 12.887 1.00 0.00 C ATOM 228 C GLN A 13 -5.701 -12.252 12.963 1.00 0.00 C ATOM 229 O GLN A 13 -6.359 -12.030 13.977 1.00 0.00 O ATOM 230 CB GLN A 13 -4.112 -10.289 13.075 1.00 0.00 C ATOM 231 CG GLN A 13 -2.648 -9.897 13.279 1.00 0.00 C ATOM 232 CD GLN A 13 -2.465 -8.382 13.333 1.00 0.00 C ATOM 233 OE1 GLN A 13 -3.392 -7.618 13.076 1.00 0.00 O ATOM 234 NE2 GLN A 13 -1.260 -7.936 13.668 1.00 0.00 N ATOM 0 H GLN A 13 -3.691 -11.499 10.893 1.00 0.00 H new ATOM 0 HA GLN A 13 -3.716 -12.305 13.701 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -4.515 -9.773 12.203 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.703 -9.972 13.934 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.279 -10.340 14.204 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.046 -10.306 12.468 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.511 -8.597 13.876 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.083 -6.933 13.718 1.00 0.00 H new ATOM 243 N ASP A 14 -6.212 -12.880 11.899 1.00 0.00 N ATOM 244 CA ASP A 14 -7.576 -13.386 11.856 1.00 0.00 C ATOM 245 C ASP A 14 -7.824 -14.641 12.695 1.00 0.00 C ATOM 246 O ASP A 14 -8.951 -15.136 12.758 1.00 0.00 O ATOM 247 CB ASP A 14 -8.079 -13.548 10.414 1.00 0.00 C ATOM 248 CG ASP A 14 -7.094 -14.259 9.483 1.00 0.00 C ATOM 249 OD1 ASP A 14 -7.394 -14.294 8.269 1.00 0.00 O ATOM 250 OD2 ASP A 14 -6.059 -14.760 9.977 1.00 0.00 O ATOM 0 H ASP A 14 -5.684 -13.049 11.043 1.00 0.00 H new ATOM 0 HA ASP A 14 -8.174 -12.613 12.339 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.016 -14.106 10.428 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.301 -12.562 10.005 1.00 0.00 H new