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 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0319 USER MOD Single : A 12 HIS : no HD1:sc= -0.164 X(o=-0.16,f=-0.053) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N LEU A 3 -3.127 -10.561 -6.015 1.00 0.00 N ATOM 27 CA LEU A 3 -2.456 -9.265 -6.256 1.00 0.00 C ATOM 28 C LEU A 3 -3.383 -8.046 -6.094 1.00 0.00 C ATOM 29 O LEU A 3 -3.004 -7.060 -5.472 1.00 0.00 O ATOM 30 CB LEU A 3 -1.748 -9.207 -7.617 1.00 0.00 C ATOM 31 CG LEU A 3 -2.695 -9.154 -8.821 1.00 0.00 C ATOM 32 CD1 LEU A 3 -2.037 -8.357 -9.947 1.00 0.00 C ATOM 33 CD2 LEU A 3 -3.052 -10.559 -9.313 1.00 0.00 C ATOM 0 HA LEU A 3 -1.702 -9.206 -5.471 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.102 -8.330 -7.640 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.103 -10.080 -7.715 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.619 -8.666 -8.512 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.708 -8.317 -10.805 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.829 -7.344 -9.602 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.104 -8.840 -10.238 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.725 -10.485 -10.167 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.143 -11.082 -9.611 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.543 -11.111 -8.512 1.00 0.00 H new ATOM 45 N ALA A 4 -4.648 -8.205 -6.484 1.00 0.00 N ATOM 46 CA ALA A 4 -5.694 -7.181 -6.270 1.00 0.00 C ATOM 47 C ALA A 4 -5.843 -6.774 -4.788 1.00 0.00 C ATOM 48 O ALA A 4 -6.059 -5.606 -4.489 1.00 0.00 O ATOM 49 CB ALA A 4 -7.025 -7.689 -6.829 1.00 0.00 C ATOM 0 H ALA A 4 -4.985 -9.043 -6.957 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.387 -6.281 -6.803 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.797 -6.936 -6.672 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.920 -7.885 -7.896 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.307 -8.609 -6.317 1.00 0.00 H new ATOM 55 N SER A 5 -5.453 -7.701 -3.911 1.00 0.00 N ATOM 56 CA SER A 5 -5.426 -7.522 -2.445 1.00 0.00 C ATOM 57 C SER A 5 -4.037 -7.109 -1.924 1.00 0.00 C ATOM 58 O SER A 5 -3.929 -6.404 -0.922 1.00 0.00 O ATOM 59 CB SER A 5 -5.833 -8.822 -1.754 1.00 0.00 C ATOM 60 OG SER A 5 -6.428 -8.505 -0.496 1.00 0.00 O ATOM 0 H SER A 5 -5.137 -8.626 -4.202 1.00 0.00 H new ATOM 0 HA SER A 5 -6.128 -6.721 -2.215 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.536 -9.376 -2.376 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.962 -9.462 -1.610 1.00 0.00 H new ATOM 0 HG SER A 5 -6.695 -9.332 -0.043 1.00 0.00 H new ATOM 66 N THR A 6 -2.973 -7.467 -2.653 1.00 0.00 N ATOM 67 CA THR A 6 -1.581 -7.047 -2.342 1.00 0.00 C ATOM 68 C THR A 6 -1.432 -5.513 -2.340 1.00 0.00 C ATOM 69 O THR A 6 -0.715 -4.932 -1.525 1.00 0.00 O ATOM 70 CB THR A 6 -0.547 -7.752 -3.256 1.00 0.00 C ATOM 71 OG1 THR A 6 0.644 -7.935 -2.497 1.00 0.00 O ATOM 72 CG2 THR A 6 -0.152 -7.041 -4.559 1.00 0.00 C ATOM 0 H THR A 6 -3.043 -8.059 -3.481 1.00 0.00 H new ATOM 0 HA THR A 6 -1.362 -7.375 -1.326 1.00 0.00 H new ATOM 0 HB THR A 6 -1.042 -8.669 -3.575 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.319 -8.382 -3.050 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.577 -7.647 -5.097 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.037 -6.901 -5.180 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.285 -6.070 -4.326 1.00 0.00 H new ATOM 80 N LEU A 7 -2.282 -4.879 -3.151 1.00 0.00 N ATOM 81 CA LEU A 7 -2.391 -3.413 -3.264 1.00 0.00 C ATOM 82 C LEU A 7 -3.415 -2.812 -2.291 1.00 0.00 C ATOM 83 O LEU A 7 -3.566 -1.597 -2.239 1.00 0.00 O ATOM 84 CB LEU A 7 -2.790 -3.074 -4.705 1.00 0.00 C ATOM 85 CG LEU A 7 -1.742 -3.545 -5.715 1.00 0.00 C ATOM 86 CD1 LEU A 7 -2.441 -4.169 -6.922 1.00 0.00 C ATOM 87 CD2 LEU A 7 -0.855 -2.378 -6.156 1.00 0.00 C ATOM 0 H LEU A 7 -2.930 -5.376 -3.763 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.425 -2.981 -3.004 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.749 -3.538 -4.934 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.926 -1.997 -4.800 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.105 -4.293 -5.243 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.694 -4.505 -7.642 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.039 -5.020 -6.596 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.089 -3.428 -7.390 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.116 -2.734 -6.874 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.471 -1.608 -6.620 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.345 -1.960 -5.288 1.00 0.00 H new ATOM 99 N THR A 8 -3.981 -3.655 -1.428 1.00 0.00 N ATOM 100 CA THR A 8 -4.940 -3.280 -0.368 1.00 0.00 C ATOM 101 C THR A 8 -4.256 -3.372 1.011 1.00 0.00 C ATOM 102 O THR A 8 -4.832 -3.009 2.029 1.00 0.00 O ATOM 103 CB THR A 8 -6.170 -4.210 -0.444 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.608 -4.289 -1.805 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.348 -3.747 0.420 1.00 0.00 C ATOM 0 H THR A 8 -3.783 -4.655 -1.441 1.00 0.00 H new ATOM 0 HA THR A 8 -5.272 -2.252 -0.511 1.00 0.00 H new ATOM 0 HB THR A 8 -5.853 -5.179 -0.059 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.388 -4.879 -1.864 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.175 -4.450 0.315 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.039 -3.704 1.464 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.670 -2.757 0.096 1.00 0.00 H new ATOM 113 N ARG A 9 -3.038 -3.912 1.064 1.00 0.00 N ATOM 114 CA ARG A 9 -2.257 -3.961 2.312 1.00 0.00 C ATOM 115 C ARG A 9 -1.082 -2.966 2.290 1.00 0.00 C ATOM 116 O ARG A 9 -0.991 -2.107 3.164 1.00 0.00 O ATOM 117 CB ARG A 9 -1.804 -5.405 2.550 1.00 0.00 C ATOM 118 CG ARG A 9 -1.360 -5.688 3.990 1.00 0.00 C ATOM 119 CD ARG A 9 0.072 -5.239 4.280 1.00 0.00 C ATOM 120 NE ARG A 9 0.723 -6.326 5.027 1.00 0.00 N ATOM 121 CZ ARG A 9 2.014 -6.656 4.992 1.00 0.00 C ATOM 122 NH1 ARG A 9 2.905 -5.969 4.288 1.00 0.00 N ATOM 123 NH2 ARG A 9 2.436 -7.694 5.695 1.00 0.00 N ATOM 0 H ARG A 9 -2.566 -4.324 0.259 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.883 -3.649 3.148 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.621 -6.079 2.293 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.979 -5.633 1.875 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.038 -5.183 4.678 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.445 -6.757 4.186 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.607 -5.035 3.353 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.076 -4.316 4.860 1.00 0.00 H new ATOM 0 HE ARG A 9 0.125 -6.885 5.635 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.610 -5.156 3.747 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.884 -6.254 4.288 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.776 -8.232 6.256 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.422 -7.956 5.676 1.00 0.00 H new ATOM 137 N TRP A 10 -0.272 -3.001 1.234 1.00 0.00 N ATOM 138 CA TRP A 10 0.806 -2.008 1.035 1.00 0.00 C ATOM 139 C TRP A 10 0.269 -0.560 0.942 1.00 0.00 C ATOM 140 O TRP A 10 0.889 0.382 1.439 1.00 0.00 O ATOM 141 CB TRP A 10 1.664 -2.454 -0.163 1.00 0.00 C ATOM 142 CG TRP A 10 2.012 -1.349 -1.149 1.00 0.00 C ATOM 143 CD1 TRP A 10 1.317 -1.080 -2.264 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.015 -0.395 -1.037 1.00 0.00 C ATOM 145 NE1 TRP A 10 1.847 0.000 -2.859 1.00 0.00 N ATOM 146 CE2 TRP A 10 2.882 0.439 -2.137 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.011 -0.170 -0.099 1.00 0.00 C ATOM 148 CZ2 TRP A 10 3.758 1.494 -2.314 1.00 0.00 C ATOM 149 CZ3 TRP A 10 4.872 0.910 -0.254 1.00 0.00 C ATOM 150 CH2 TRP A 10 4.753 1.739 -1.369 1.00 0.00 C ATOM 0 H TRP A 10 -0.334 -3.703 0.497 1.00 0.00 H new ATOM 0 HA TRP A 10 1.452 -1.977 1.912 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.590 -2.889 0.214 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.135 -3.243 -0.696 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.468 -1.642 -2.625 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.512 0.420 -3.726 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.117 -0.831 0.748 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.671 2.128 -3.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.632 1.107 0.488 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.431 2.570 -1.500 1.00 0.00 H new ATOM 161 N ALA A 11 -0.967 -0.446 0.453 1.00 0.00 N ATOM 162 CA ALA A 11 -1.717 0.827 0.413 1.00 0.00 C ATOM 163 C ALA A 11 -2.203 1.309 1.795 1.00 0.00 C ATOM 164 O ALA A 11 -2.791 2.378 1.901 1.00 0.00 O ATOM 165 CB ALA A 11 -2.919 0.706 -0.518 1.00 0.00 C ATOM 0 H ALA A 11 -1.486 -1.236 0.069 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.011 1.571 0.043 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.461 1.651 -0.537 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.577 0.464 -1.524 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.579 -0.084 -0.159 1.00 0.00 H new ATOM 171 N HIS A 12 -1.860 0.569 2.843 1.00 0.00 N ATOM 172 CA HIS A 12 -2.157 0.954 4.240 1.00 0.00 C ATOM 173 C HIS A 12 -0.879 1.393 4.988 1.00 0.00 C ATOM 174 O HIS A 12 -0.877 1.586 6.199 1.00 0.00 O ATOM 175 CB HIS A 12 -2.820 -0.240 4.946 1.00 0.00 C ATOM 176 CG HIS A 12 -4.183 -0.684 4.390 1.00 0.00 C ATOM 177 ND1 HIS A 12 -4.927 -1.650 4.927 1.00 0.00 N ATOM 178 CD2 HIS A 12 -4.930 -0.088 3.460 1.00 0.00 C ATOM 179 CE1 HIS A 12 -6.124 -1.630 4.346 1.00 0.00 C ATOM 180 NE2 HIS A 12 -6.130 -0.658 3.440 1.00 0.00 N ATOM 0 H HIS A 12 -1.366 -0.320 2.760 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.834 1.808 4.241 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.137 -1.089 4.899 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.945 0.011 5.999 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.611 0.726 2.826 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.948 -2.290 4.572 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.912 -0.397 2.839 1.00 0.00 H new ATOM 189 N TYR A 13 0.200 1.528 4.219 1.00 0.00 N ATOM 190 CA TYR A 13 1.536 1.934 4.698 1.00 0.00 C ATOM 191 C TYR A 13 1.965 3.253 4.058 1.00 0.00 C ATOM 192 O TYR A 13 1.695 4.307 4.628 1.00 0.00 O ATOM 193 CB TYR A 13 2.546 0.824 4.400 1.00 0.00 C ATOM 194 CG TYR A 13 2.652 -0.161 5.547 1.00 0.00 C ATOM 195 CD1 TYR A 13 1.538 -0.823 6.062 1.00 0.00 C ATOM 196 CD2 TYR A 13 3.917 -0.412 6.068 1.00 0.00 C ATOM 197 CE1 TYR A 13 1.695 -1.735 7.092 1.00 0.00 C ATOM 198 CE2 TYR A 13 4.072 -1.331 7.089 1.00 0.00 C ATOM 199 CZ TYR A 13 2.959 -1.978 7.601 1.00 0.00 C ATOM 200 OH TYR A 13 3.101 -2.850 8.638 1.00 0.00 O ATOM 0 H TYR A 13 0.176 1.355 3.214 1.00 0.00 H new ATOM 0 HA TYR A 13 1.495 2.091 5.776 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.250 0.296 3.493 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.524 1.264 4.207 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.556 -0.625 5.659 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.777 0.110 5.675 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.837 -2.253 7.495 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.054 -1.543 7.485 1.00 0.00 H new ATOM 0 HH TYR A 13 4.048 -2.916 8.883 1.00 0.00 H new