USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -177:sc= -0.943 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0314 USER MOD Single : A 12 HIS : no HD1:sc= -0.0377 X(o=-0.038,f=-0.015) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N LEU A 3 -2.012 -10.761 -5.502 1.00 0.00 N ATOM 27 CA LEU A 3 -1.497 -9.409 -5.819 1.00 0.00 C ATOM 28 C LEU A 3 -2.546 -8.287 -5.700 1.00 0.00 C ATOM 29 O LEU A 3 -2.260 -7.235 -5.135 1.00 0.00 O ATOM 30 CB LEU A 3 -0.827 -9.348 -7.199 1.00 0.00 C ATOM 31 CG LEU A 3 -1.790 -9.497 -8.386 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.233 -8.733 -9.586 1.00 0.00 C ATOM 33 CD2 LEU A 3 -2.003 -10.966 -8.759 1.00 0.00 C ATOM 0 HA LEU A 3 -0.747 -9.226 -5.050 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.302 -8.397 -7.291 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.075 -10.135 -7.258 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.757 -9.086 -8.095 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.914 -8.836 -10.431 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.130 -7.679 -9.330 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.257 -9.138 -9.854 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.690 -11.031 -9.603 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.048 -11.414 -9.033 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.423 -11.501 -7.907 1.00 0.00 H new ATOM 45 N ALA A 4 -3.784 -8.604 -6.091 1.00 0.00 N ATOM 46 CA ALA A 4 -4.952 -7.708 -5.949 1.00 0.00 C ATOM 47 C ALA A 4 -5.180 -7.244 -4.496 1.00 0.00 C ATOM 48 O ALA A 4 -5.640 -6.132 -4.260 1.00 0.00 O ATOM 49 CB ALA A 4 -6.199 -8.423 -6.482 1.00 0.00 C ATOM 0 H ALA A 4 -4.014 -9.500 -6.521 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.752 -6.808 -6.531 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.065 -7.769 -6.381 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.054 -8.673 -7.533 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.366 -9.337 -5.912 1.00 0.00 H new ATOM 55 N SER A 5 -4.690 -8.059 -3.564 1.00 0.00 N ATOM 56 CA SER A 5 -4.720 -7.799 -2.111 1.00 0.00 C ATOM 57 C SER A 5 -3.348 -7.348 -1.568 1.00 0.00 C ATOM 58 O SER A 5 -3.267 -6.629 -0.575 1.00 0.00 O ATOM 59 CB SER A 5 -5.180 -9.061 -1.378 1.00 0.00 C ATOM 60 OG SER A 5 -5.617 -8.702 -0.068 1.00 0.00 O ATOM 0 H SER A 5 -4.246 -8.947 -3.797 1.00 0.00 H new ATOM 0 HA SER A 5 -5.421 -6.983 -1.935 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.990 -9.542 -1.927 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.364 -9.781 -1.319 1.00 0.00 H new ATOM 0 HG SER A 5 -5.915 -9.505 0.409 1.00 0.00 H new ATOM 66 N THR A 6 -2.261 -7.718 -2.250 1.00 0.00 N ATOM 67 CA THR A 6 -0.888 -7.222 -1.982 1.00 0.00 C ATOM 68 C THR A 6 -0.802 -5.683 -2.050 1.00 0.00 C ATOM 69 O THR A 6 -0.066 -5.063 -1.281 1.00 0.00 O ATOM 70 CB THR A 6 0.099 -7.890 -2.961 1.00 0.00 C ATOM 71 OG1 THR A 6 -0.107 -9.308 -2.924 1.00 0.00 O ATOM 72 CG2 THR A 6 1.568 -7.591 -2.644 1.00 0.00 C ATOM 0 H THR A 6 -2.300 -8.384 -3.022 1.00 0.00 H new ATOM 0 HA THR A 6 -0.616 -7.495 -0.962 1.00 0.00 H new ATOM 0 HB THR A 6 -0.101 -7.478 -3.950 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.545 -9.749 -3.508 1.00 0.00 H new ATOM 0 HG21 THR A 6 2.206 -8.092 -3.372 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.739 -6.515 -2.691 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.805 -7.953 -1.643 1.00 0.00 H new ATOM 80 N LEU A 7 -1.689 -5.081 -2.846 1.00 0.00 N ATOM 81 CA LEU A 7 -1.854 -3.615 -2.926 1.00 0.00 C ATOM 82 C LEU A 7 -2.907 -3.058 -1.947 1.00 0.00 C ATOM 83 O LEU A 7 -3.144 -1.856 -1.920 1.00 0.00 O ATOM 84 CB LEU A 7 -2.237 -3.227 -4.357 1.00 0.00 C ATOM 85 CG LEU A 7 -1.134 -3.570 -5.360 1.00 0.00 C ATOM 86 CD1 LEU A 7 -1.728 -4.368 -6.520 1.00 0.00 C ATOM 87 CD2 LEU A 7 -0.466 -2.295 -5.877 1.00 0.00 C ATOM 0 H LEU A 7 -2.321 -5.595 -3.460 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.898 -3.176 -2.640 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.156 -3.742 -4.638 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.445 -2.158 -4.399 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.375 -4.174 -4.862 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.942 -4.612 -7.234 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.171 -5.288 -6.139 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.496 -3.774 -7.015 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.316 -2.557 -6.589 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.210 -1.668 -6.369 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.028 -1.749 -5.041 1.00 0.00 H new ATOM 99 N THR A 8 -3.405 -3.912 -1.058 1.00 0.00 N ATOM 100 CA THR A 8 -4.378 -3.562 0.004 1.00 0.00 C ATOM 101 C THR A 8 -3.682 -3.527 1.383 1.00 0.00 C ATOM 102 O THR A 8 -4.214 -2.982 2.347 1.00 0.00 O ATOM 103 CB THR A 8 -5.539 -4.577 -0.041 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.050 -4.618 -1.379 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.692 -4.262 0.920 1.00 0.00 C ATOM 0 H THR A 8 -3.143 -4.898 -1.045 1.00 0.00 H new ATOM 0 HA THR A 8 -4.784 -2.564 -0.164 1.00 0.00 H new ATOM 0 HB THR A 8 -5.130 -5.536 0.278 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.789 -5.260 -1.428 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.465 -5.025 0.824 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.319 -4.250 1.944 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.113 -3.287 0.676 1.00 0.00 H new ATOM 113 N ARG A 9 -2.451 -4.041 1.433 1.00 0.00 N ATOM 114 CA ARG A 9 -1.619 -4.038 2.650 1.00 0.00 C ATOM 115 C ARG A 9 -0.458 -3.027 2.563 1.00 0.00 C ATOM 116 O ARG A 9 -0.359 -2.131 3.395 1.00 0.00 O ATOM 117 CB ARG A 9 -1.102 -5.453 2.899 1.00 0.00 C ATOM 118 CG ARG A 9 -0.556 -5.568 4.321 1.00 0.00 C ATOM 119 CD ARG A 9 -0.100 -6.996 4.607 1.00 0.00 C ATOM 120 NE ARG A 9 -0.788 -7.497 5.811 1.00 0.00 N ATOM 121 CZ ARG A 9 -0.555 -7.149 7.081 1.00 0.00 C ATOM 122 NH1 ARG A 9 0.367 -6.259 7.421 1.00 0.00 N ATOM 123 NH2 ARG A 9 -1.277 -7.697 8.047 1.00 0.00 N ATOM 0 H ARG A 9 -1.996 -4.474 0.629 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.235 -3.719 3.490 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.906 -6.174 2.750 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.320 -5.695 2.180 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.280 -4.880 4.452 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.325 -5.276 5.036 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.321 -7.638 3.754 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.980 -7.022 4.754 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.524 -8.186 5.658 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.932 -5.810 6.701 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.511 -6.023 8.403 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.002 -8.377 7.819 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.108 -7.439 9.019 1.00 0.00 H new ATOM 137 N TRP A 10 0.363 -3.119 1.517 1.00 0.00 N ATOM 138 CA TRP A 10 1.396 -2.098 1.241 1.00 0.00 C ATOM 139 C TRP A 10 0.824 -0.667 1.102 1.00 0.00 C ATOM 140 O TRP A 10 1.429 0.293 1.581 1.00 0.00 O ATOM 141 CB TRP A 10 2.248 -2.570 0.049 1.00 0.00 C ATOM 142 CG TRP A 10 2.553 -1.499 -0.993 1.00 0.00 C ATOM 143 CD1 TRP A 10 1.901 -1.369 -2.156 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.458 -0.453 -0.894 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.362 -0.280 -2.790 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.305 0.299 -2.052 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.368 -0.071 0.078 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.077 1.432 -2.245 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.121 1.088 -0.100 1.00 0.00 C ATOM 150 CH2 TRP A 10 4.980 1.834 -1.265 1.00 0.00 C ATOM 0 H TRP A 10 0.340 -3.885 0.843 1.00 0.00 H new ATOM 0 HA TRP A 10 2.053 -2.006 2.106 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.191 -2.964 0.429 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.733 -3.396 -0.442 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.131 -2.032 -2.523 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.039 0.053 -3.698 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.493 -0.668 0.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.979 2.004 -3.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.813 1.406 0.666 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.572 2.726 -1.410 1.00 0.00 H new ATOM 161 N ALA A 11 -0.425 -0.582 0.639 1.00 0.00 N ATOM 162 CA ALA A 11 -1.189 0.687 0.572 1.00 0.00 C ATOM 163 C ALA A 11 -1.654 1.237 1.939 1.00 0.00 C ATOM 164 O ALA A 11 -2.219 2.322 2.025 1.00 0.00 O ATOM 165 CB ALA A 11 -2.398 0.531 -0.345 1.00 0.00 C ATOM 0 H ALA A 11 -0.946 -1.389 0.296 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.487 1.419 0.173 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.949 1.471 -0.384 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.062 0.265 -1.347 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.048 -0.255 0.040 1.00 0.00 H new ATOM 171 N HIS A 12 -1.316 0.506 2.996 1.00 0.00 N ATOM 172 CA HIS A 12 -1.540 0.884 4.406 1.00 0.00 C ATOM 173 C HIS A 12 -0.225 1.324 5.092 1.00 0.00 C ATOM 174 O HIS A 12 -0.254 1.948 6.148 1.00 0.00 O ATOM 175 CB HIS A 12 -2.212 -0.326 5.076 1.00 0.00 C ATOM 176 CG HIS A 12 -2.130 -0.379 6.609 1.00 0.00 C ATOM 177 ND1 HIS A 12 -2.956 0.209 7.461 1.00 0.00 N ATOM 178 CD2 HIS A 12 -1.152 -0.957 7.301 1.00 0.00 C ATOM 179 CE1 HIS A 12 -2.465 0.022 8.689 1.00 0.00 C ATOM 180 NE2 HIS A 12 -1.356 -0.703 8.590 1.00 0.00 N ATOM 0 H HIS A 12 -0.861 -0.402 2.901 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.189 1.756 4.493 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.263 -0.338 4.788 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.761 -1.234 4.676 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.336 -1.532 6.888 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.896 0.396 9.606 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.767 -1.010 9.364 1.00 0.00 H new ATOM 189 N TYR A 13 0.893 1.104 4.405 1.00 0.00 N ATOM 190 CA TYR A 13 2.250 1.377 4.916 1.00 0.00 C ATOM 191 C TYR A 13 2.747 2.757 4.458 1.00 0.00 C ATOM 192 O TYR A 13 2.725 3.726 5.216 1.00 0.00 O ATOM 193 CB TYR A 13 3.150 0.251 4.400 1.00 0.00 C ATOM 194 CG TYR A 13 4.004 -0.300 5.523 1.00 0.00 C ATOM 195 CD1 TYR A 13 3.393 -0.997 6.564 1.00 0.00 C ATOM 196 CD2 TYR A 13 5.391 -0.190 5.467 1.00 0.00 C ATOM 197 CE1 TYR A 13 4.169 -1.595 7.541 1.00 0.00 C ATOM 198 CE2 TYR A 13 6.163 -0.795 6.447 1.00 0.00 C ATOM 199 CZ TYR A 13 5.548 -1.482 7.480 1.00 0.00 C ATOM 200 OH TYR A 13 6.313 -2.037 8.463 1.00 0.00 O ATOM 0 H TYR A 13 0.890 0.724 3.459 1.00 0.00 H new ATOM 0 HA TYR A 13 2.259 1.402 6.006 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.539 -0.545 3.975 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.788 0.625 3.599 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.316 -1.070 6.608 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.862 0.362 4.667 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.703 -2.146 8.345 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.240 -0.731 6.405 1.00 0.00 H new ATOM 0 HH TYR A 13 7.260 -1.871 8.273 1.00 0.00 H new