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= -0.442 K(o=-0.44,f=-1.5) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.0121 X(o=-0.012,f=-0.4) USER MOD Single : A 9 HIS : no HE2:sc= 0.0236 K(o=0.024,f=-0.58) USER MOD Single : A 10 SER OG : rot 104:sc= 1.25 USER MOD Single : A 13 GLN : amide:sc= -0.297 K(o=-0.3,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 27 N TYR A 2 1.286 3.242 2.392 1.00 0.00 N ATOM 28 CA TYR A 2 1.475 2.505 3.636 1.00 0.00 C ATOM 29 C TYR A 2 0.294 1.707 4.204 1.00 0.00 C ATOM 30 O TYR A 2 0.497 0.793 5.001 1.00 0.00 O ATOM 31 CB TYR A 2 2.157 3.411 4.669 1.00 0.00 C ATOM 32 CG TYR A 2 2.044 2.965 6.109 1.00 0.00 C ATOM 33 CD1 TYR A 2 0.887 3.267 6.846 1.00 0.00 C ATOM 34 CD2 TYR A 2 3.094 2.257 6.712 1.00 0.00 C ATOM 35 CE1 TYR A 2 0.777 2.852 8.183 1.00 0.00 C ATOM 36 CE2 TYR A 2 2.994 1.843 8.047 1.00 0.00 C ATOM 37 CZ TYR A 2 1.835 2.140 8.787 1.00 0.00 C ATOM 38 OH TYR A 2 1.733 1.741 10.087 1.00 0.00 O ATOM 0 HA TYR A 2 2.129 1.677 3.362 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.214 3.490 4.414 1.00 0.00 H new ATOM 0 HB3 TYR A 2 1.733 4.412 4.584 1.00 0.00 H new ATOM 0 HD1 TYR A 2 0.082 3.819 6.384 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.984 2.030 6.144 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.116 3.077 8.748 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.805 1.297 8.507 1.00 0.00 H new ATOM 0 HH TYR A 2 2.548 1.262 10.347 1.00 0.00 H new ATOM 48 N HIS A 3 -0.937 2.037 3.802 1.00 0.00 N ATOM 49 CA HIS A 3 -2.121 1.352 4.313 1.00 0.00 C ATOM 50 C HIS A 3 -2.153 -0.110 3.884 1.00 0.00 C ATOM 51 O HIS A 3 -2.884 -0.909 4.471 1.00 0.00 O ATOM 52 CB HIS A 3 -3.377 2.083 3.829 1.00 0.00 C ATOM 53 CG HIS A 3 -3.558 2.094 2.337 1.00 0.00 C ATOM 54 ND1 HIS A 3 -3.743 0.963 1.539 1.00 0.00 N ATOM 55 CD2 HIS A 3 -3.625 3.211 1.554 1.00 0.00 C ATOM 56 CE1 HIS A 3 -3.897 1.429 0.291 1.00 0.00 C ATOM 57 NE2 HIS A 3 -3.833 2.773 0.266 1.00 0.00 N ATOM 0 H HIS A 3 -1.136 2.774 3.125 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.086 1.367 5.402 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.251 1.617 4.285 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.342 3.113 4.185 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.533 4.236 1.881 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.052 0.808 -0.579 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.923 3.363 -0.561 1.00 0.00 H new ATOM 65 N ARG A 4 -1.361 -0.468 2.869 1.00 0.00 N ATOM 66 CA ARG A 4 -1.285 -1.839 2.384 1.00 0.00 C ATOM 67 C ARG A 4 -0.655 -2.790 3.394 1.00 0.00 C ATOM 68 O ARG A 4 -0.822 -4.001 3.270 1.00 0.00 O ATOM 69 CB ARG A 4 -0.520 -1.890 1.059 1.00 0.00 C ATOM 70 CG ARG A 4 -1.389 -1.476 -0.126 1.00 0.00 C ATOM 71 CD ARG A 4 -2.532 -2.469 -0.319 1.00 0.00 C ATOM 72 NE ARG A 4 -3.240 -2.225 -1.582 1.00 0.00 N ATOM 73 CZ ARG A 4 -4.524 -1.872 -1.696 1.00 0.00 C ATOM 74 NH1 ARG A 4 -5.290 -1.695 -0.621 1.00 0.00 N ATOM 75 NH2 ARG A 4 -5.053 -1.692 -2.902 1.00 0.00 N ATOM 0 H ARG A 4 -0.759 0.185 2.366 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.310 -2.177 2.229 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.348 -1.233 1.117 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.145 -2.901 0.897 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.791 -0.477 0.041 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.783 -1.429 -1.031 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.139 -3.486 -0.310 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.231 -2.390 0.514 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.707 -2.334 -2.445 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.899 -1.829 0.312 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.268 -1.426 -0.730 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.480 -1.823 -3.735 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.032 -1.423 -2.994 1.00 0.00 H new ATOM 89 N LEU A 5 0.067 -2.268 4.391 1.00 0.00 N ATOM 90 CA LEU A 5 0.655 -3.125 5.408 1.00 0.00 C ATOM 91 C LEU A 5 -0.429 -3.599 6.368 1.00 0.00 C ATOM 92 O LEU A 5 -0.496 -4.779 6.693 1.00 0.00 O ATOM 93 CB LEU A 5 1.729 -2.356 6.176 1.00 0.00 C ATOM 94 CG LEU A 5 3.041 -2.250 5.392 1.00 0.00 C ATOM 95 CD1 LEU A 5 3.999 -1.342 6.155 1.00 0.00 C ATOM 96 CD2 LEU A 5 3.702 -3.624 5.232 1.00 0.00 C ATOM 0 H LEU A 5 0.252 -1.272 4.509 1.00 0.00 H new ATOM 0 HA LEU A 5 1.112 -3.990 4.928 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.363 -1.355 6.404 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.917 -2.852 7.129 1.00 0.00 H new ATOM 0 HG LEU A 5 2.820 -1.847 4.404 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.937 -1.259 5.606 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.554 -0.353 6.264 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.192 -1.764 7.141 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.631 -3.518 4.672 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.917 -4.041 6.216 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.028 -4.291 4.694 1.00 0.00 H new ATOM 108 N SER A 6 -1.284 -2.679 6.819 1.00 0.00 N ATOM 109 CA SER A 6 -2.381 -3.030 7.710 1.00 0.00 C ATOM 110 C SER A 6 -3.326 -4.027 7.036 1.00 0.00 C ATOM 111 O SER A 6 -4.027 -4.777 7.712 1.00 0.00 O ATOM 112 CB SER A 6 -3.121 -1.751 8.106 1.00 0.00 C ATOM 113 OG SER A 6 -4.212 -2.055 8.948 1.00 0.00 O ATOM 0 H SER A 6 -1.235 -1.689 6.580 1.00 0.00 H new ATOM 0 HA SER A 6 -1.988 -3.510 8.606 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.438 -1.071 8.616 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.475 -1.237 7.213 1.00 0.00 H new ATOM 0 HG SER A 6 -4.675 -1.227 9.195 1.00 0.00 H new ATOM 119 N HIS A 7 -3.348 -4.043 5.700 1.00 0.00 N ATOM 120 CA HIS A 7 -4.181 -4.957 4.937 1.00 0.00 C ATOM 121 C HIS A 7 -3.652 -6.387 5.038 1.00 0.00 C ATOM 122 O HIS A 7 -4.424 -7.322 5.243 1.00 0.00 O ATOM 123 CB HIS A 7 -4.184 -4.501 3.480 1.00 0.00 C ATOM 124 CG HIS A 7 -5.212 -5.203 2.631 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.131 -6.527 2.199 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.345 -4.636 2.131 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.229 -6.727 1.451 1.00 0.00 C ATOM 128 NE2 HIS A 7 -6.975 -5.609 1.393 1.00 0.00 N ATOM 0 H HIS A 7 -2.785 -3.418 5.123 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.194 -4.948 5.338 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.367 -3.427 3.444 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.195 -4.670 3.053 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.682 -3.621 2.284 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.479 -7.658 0.963 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.855 -5.502 0.889 1.00 0.00 H new ATOM 136 N ILE A 8 -2.334 -6.553 4.895 1.00 0.00 N ATOM 137 CA ILE A 8 -1.713 -7.870 4.932 1.00 0.00 C ATOM 138 C ILE A 8 -1.627 -8.389 6.367 1.00 0.00 C ATOM 139 O ILE A 8 -1.864 -9.570 6.615 1.00 0.00 O ATOM 140 CB ILE A 8 -0.325 -7.792 4.279 1.00 0.00 C ATOM 141 CG1 ILE A 8 -0.486 -7.462 2.791 1.00 0.00 C ATOM 142 CG2 ILE A 8 0.436 -9.112 4.453 1.00 0.00 C ATOM 143 CD1 ILE A 8 0.862 -7.187 2.124 1.00 0.00 C ATOM 0 H ILE A 8 -1.678 -5.785 4.752 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.325 -8.576 4.372 1.00 0.00 H new ATOM 0 HB ILE A 8 0.253 -7.007 4.766 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.980 -8.292 2.285 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.132 -6.591 2.679 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.416 -9.032 3.982 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.560 -9.323 5.515 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.126 -9.920 3.985 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.706 -6.957 1.070 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.344 -6.340 2.613 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.498 -8.067 2.213 1.00 0.00 H new ATOM 155 N HIS A 9 -1.293 -7.510 7.315 1.00 0.00 N ATOM 156 CA HIS A 9 -1.179 -7.891 8.717 1.00 0.00 C ATOM 157 C HIS A 9 -2.529 -8.259 9.330 1.00 0.00 C ATOM 158 O HIS A 9 -2.571 -8.958 10.342 1.00 0.00 O ATOM 159 CB HIS A 9 -0.501 -6.760 9.496 1.00 0.00 C ATOM 160 CG HIS A 9 0.975 -6.651 9.206 1.00 0.00 C ATOM 161 ND1 HIS A 9 1.548 -6.492 7.943 1.00 0.00 N ATOM 162 CD2 HIS A 9 1.963 -6.643 10.148 1.00 0.00 C ATOM 163 CE1 HIS A 9 2.871 -6.409 8.157 1.00 0.00 C ATOM 164 NE2 HIS A 9 3.152 -6.497 9.469 1.00 0.00 N ATOM 0 H HIS A 9 -1.097 -6.526 7.131 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.565 -8.789 8.779 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -0.985 -5.815 9.250 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.645 -6.924 10.564 1.00 0.00 H new ATOM 0 HD1 HIS A 9 1.064 -6.448 7.046 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.837 -6.733 11.217 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.611 -6.288 7.379 1.00 0.00 H new ATOM 172 N SER A 10 -3.636 -7.802 8.735 1.00 0.00 N ATOM 173 CA SER A 10 -4.960 -8.189 9.214 1.00 0.00 C ATOM 174 C SER A 10 -5.251 -9.649 8.884 1.00 0.00 C ATOM 175 O SER A 10 -5.981 -10.318 9.615 1.00 0.00 O ATOM 176 CB SER A 10 -6.036 -7.300 8.595 1.00 0.00 C ATOM 177 OG SER A 10 -5.921 -5.982 9.092 1.00 0.00 O ATOM 0 H SER A 10 -3.639 -7.173 7.932 1.00 0.00 H new ATOM 0 HA SER A 10 -4.973 -8.063 10.297 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.937 -7.298 7.510 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.024 -7.699 8.824 1.00 0.00 H new ATOM 0 HG SER A 10 -5.505 -5.411 8.413 1.00 0.00 H new ATOM 183 N ARG A 11 -4.688 -10.155 7.781 1.00 0.00 N ATOM 184 CA ARG A 11 -4.853 -11.550 7.394 1.00 0.00 C ATOM 185 C ARG A 11 -3.923 -12.455 8.195 1.00 0.00 C ATOM 186 O ARG A 11 -4.204 -13.639 8.359 1.00 0.00 O ATOM 187 CB ARG A 11 -4.604 -11.707 5.890 1.00 0.00 C ATOM 188 CG ARG A 11 -5.680 -10.968 5.090 1.00 0.00 C ATOM 189 CD ARG A 11 -5.434 -11.138 3.591 1.00 0.00 C ATOM 190 NE ARG A 11 -6.508 -10.513 2.809 1.00 0.00 N ATOM 191 CZ ARG A 11 -7.167 -11.105 1.809 1.00 0.00 C ATOM 192 NH1 ARG A 11 -6.877 -12.349 1.433 1.00 0.00 N ATOM 193 NH2 ARG A 11 -8.135 -10.448 1.175 1.00 0.00 N ATOM 0 H ARG A 11 -4.111 -9.610 7.140 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.877 -11.852 7.614 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.619 -11.315 5.635 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.605 -12.764 5.623 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.666 -11.354 5.350 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.673 -9.909 5.349 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.476 -10.692 3.323 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.371 -12.198 3.347 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.770 -9.556 3.047 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.140 -12.868 1.911 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.392 -12.783 0.667 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.372 -9.496 1.453 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.640 -10.897 0.411 1.00 0.00 H new ATOM 207 N LEU A 12 -2.817 -11.897 8.698 1.00 0.00 N ATOM 208 CA LEU A 12 -1.907 -12.625 9.569 1.00 0.00 C ATOM 209 C LEU A 12 -2.513 -12.728 10.969 1.00 0.00 C ATOM 210 O LEU A 12 -2.268 -13.698 11.684 1.00 0.00 O ATOM 211 CB LEU A 12 -0.555 -11.904 9.562 1.00 0.00 C ATOM 212 CG LEU A 12 0.443 -12.489 10.570 1.00 0.00 C ATOM 213 CD1 LEU A 12 1.857 -12.305 10.023 1.00 0.00 C ATOM 214 CD2 LEU A 12 0.366 -11.770 11.916 1.00 0.00 C ATOM 0 H LEU A 12 -2.534 -10.935 8.511 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.750 -13.644 9.217 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.126 -11.958 8.561 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.711 -10.849 9.785 1.00 0.00 H new ATOM 0 HG LEU A 12 0.199 -13.541 10.715 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.577 -12.717 10.730 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.948 -12.824 9.069 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.056 -11.243 9.879 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.086 -12.210 12.605 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.595 -10.713 11.778 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.639 -11.873 12.326 1.00 0.00 H new ATOM 226 N GLN A 13 -3.306 -11.725 11.358 1.00 0.00 N ATOM 227 CA GLN A 13 -3.972 -11.709 12.653 1.00 0.00 C ATOM 228 C GLN A 13 -5.196 -12.628 12.645 1.00 0.00 C ATOM 229 O GLN A 13 -5.607 -13.128 13.691 1.00 0.00 O ATOM 230 CB GLN A 13 -4.359 -10.262 12.979 1.00 0.00 C ATOM 231 CG GLN A 13 -5.145 -10.133 14.289 1.00 0.00 C ATOM 232 CD GLN A 13 -4.338 -10.562 15.514 1.00 0.00 C ATOM 233 OE1 GLN A 13 -3.138 -10.805 15.434 1.00 0.00 O ATOM 234 NE2 GLN A 13 -4.999 -10.660 16.663 1.00 0.00 N ATOM 0 H GLN A 13 -3.501 -10.906 10.782 1.00 0.00 H new ATOM 0 HA GLN A 13 -3.299 -12.085 13.424 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.456 -9.656 13.043 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.957 -9.859 12.162 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -5.464 -9.098 14.415 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -6.049 -10.739 14.225 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.997 -10.451 16.697 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.508 -10.944 17.511 1.00 0.00 H new ATOM 243 N ASP A 14 -5.786 -12.853 11.467 1.00 0.00 N ATOM 244 CA ASP A 14 -6.941 -13.729 11.316 1.00 0.00 C ATOM 245 C ASP A 14 -6.485 -15.194 11.364 1.00 0.00 C ATOM 246 O ASP A 14 -7.305 -16.110 11.344 1.00 0.00 O ATOM 247 CB ASP A 14 -7.594 -13.419 9.962 1.00 0.00 C ATOM 248 CG ASP A 14 -8.953 -14.100 9.790 1.00 0.00 C ATOM 249 OD1 ASP A 14 -9.365 -14.251 8.616 1.00 0.00 O ATOM 250 OD2 ASP A 14 -9.569 -14.464 10.815 1.00 0.00 O ATOM 0 H ASP A 14 -5.472 -12.430 10.593 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.657 -13.566 12.122 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.718 -12.341 9.862 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.928 -13.739 9.161 1.00 0.00 H new