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= -0.0291 USER MOD Single : A 12 HIS : no HD1:sc= -0.0387 X(o=-0.039,f=-0.02) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N LEU A 3 -2.637 -10.769 -6.248 1.00 0.00 N ATOM 27 CA LEU A 3 -1.983 -9.463 -6.485 1.00 0.00 C ATOM 28 C LEU A 3 -2.936 -8.257 -6.350 1.00 0.00 C ATOM 29 O LEU A 3 -2.575 -7.238 -5.773 1.00 0.00 O ATOM 30 CB LEU A 3 -1.251 -9.405 -7.832 1.00 0.00 C ATOM 31 CG LEU A 3 -2.185 -9.364 -9.047 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.599 -8.427 -10.104 1.00 0.00 C ATOM 33 CD2 LEU A 3 -2.391 -10.763 -9.629 1.00 0.00 C ATOM 0 HA LEU A 3 -1.245 -9.383 -5.687 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.611 -8.523 -7.849 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.598 -10.274 -7.917 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.159 -8.991 -8.730 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.261 -8.396 -10.969 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.499 -7.425 -9.687 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.619 -8.792 -10.410 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.058 -10.705 -10.489 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.430 -11.172 -9.941 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.832 -11.411 -8.872 1.00 0.00 H new ATOM 45 N ALA A 4 -4.198 -8.457 -6.730 1.00 0.00 N ATOM 46 CA ALA A 4 -5.269 -7.457 -6.531 1.00 0.00 C ATOM 47 C ALA A 4 -5.429 -7.033 -5.055 1.00 0.00 C ATOM 48 O ALA A 4 -5.746 -5.886 -4.766 1.00 0.00 O ATOM 49 CB ALA A 4 -6.588 -8.004 -7.081 1.00 0.00 C ATOM 0 H ALA A 4 -4.515 -9.313 -7.185 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.983 -6.558 -7.078 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.377 -7.267 -6.934 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.480 -8.213 -8.145 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.848 -8.923 -6.556 1.00 0.00 H new ATOM 55 N SER A 5 -5.004 -7.927 -4.161 1.00 0.00 N ATOM 56 CA SER A 5 -4.988 -7.714 -2.702 1.00 0.00 C ATOM 57 C SER A 5 -3.605 -7.266 -2.189 1.00 0.00 C ATOM 58 O SER A 5 -3.514 -6.521 -1.214 1.00 0.00 O ATOM 59 CB SER A 5 -5.413 -9.005 -2.002 1.00 0.00 C ATOM 60 OG SER A 5 -6.173 -8.667 -0.843 1.00 0.00 O ATOM 0 H SER A 5 -4.651 -8.845 -4.432 1.00 0.00 H new ATOM 0 HA SER A 5 -5.688 -6.910 -2.473 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.006 -9.623 -2.676 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.537 -9.589 -1.722 1.00 0.00 H new ATOM 0 HG SER A 5 -6.454 -9.487 -0.385 1.00 0.00 H new ATOM 66 N THR A 6 -2.538 -7.596 -2.928 1.00 0.00 N ATOM 67 CA THR A 6 -1.157 -7.126 -2.642 1.00 0.00 C ATOM 68 C THR A 6 -1.056 -5.587 -2.683 1.00 0.00 C ATOM 69 O THR A 6 -0.344 -4.972 -1.886 1.00 0.00 O ATOM 70 CB THR A 6 -0.103 -7.824 -3.540 1.00 0.00 C ATOM 71 OG1 THR A 6 1.092 -7.963 -2.776 1.00 0.00 O ATOM 72 CG2 THR A 6 0.276 -7.130 -4.858 1.00 0.00 C ATOM 0 H THR A 6 -2.598 -8.200 -3.748 1.00 0.00 H new ATOM 0 HA THR A 6 -0.922 -7.422 -1.620 1.00 0.00 H new ATOM 0 HB THR A 6 -0.575 -8.760 -3.840 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.778 -8.404 -3.319 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.021 -7.728 -5.383 1.00 0.00 H new ATOM 0 HG22 THR A 6 -0.611 -7.026 -5.483 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.687 -6.143 -4.645 1.00 0.00 H new ATOM 80 N LEU A 7 -1.919 -4.986 -3.508 1.00 0.00 N ATOM 81 CA LEU A 7 -2.037 -3.519 -3.615 1.00 0.00 C ATOM 82 C LEU A 7 -3.038 -2.919 -2.608 1.00 0.00 C ATOM 83 O LEU A 7 -3.186 -1.706 -2.549 1.00 0.00 O ATOM 84 CB LEU A 7 -2.364 -3.131 -5.069 1.00 0.00 C ATOM 85 CG LEU A 7 -3.848 -3.170 -5.459 1.00 0.00 C ATOM 86 CD1 LEU A 7 -4.400 -1.745 -5.575 1.00 0.00 C ATOM 87 CD2 LEU A 7 -4.042 -3.925 -6.773 1.00 0.00 C ATOM 0 H LEU A 7 -2.556 -5.496 -4.121 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.074 -3.084 -3.346 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.988 -2.124 -5.248 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.816 -3.799 -5.734 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.397 -3.698 -4.679 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.453 -1.784 -5.852 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.296 -1.235 -4.617 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.844 -1.201 -6.338 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.101 -3.941 -7.031 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.483 -3.427 -7.565 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.680 -4.947 -6.662 1.00 0.00 H new ATOM 99 N THR A 8 -3.609 -3.762 -1.750 1.00 0.00 N ATOM 100 CA THR A 8 -4.585 -3.372 -0.706 1.00 0.00 C ATOM 101 C THR A 8 -3.912 -3.349 0.687 1.00 0.00 C ATOM 102 O THR A 8 -4.433 -2.767 1.635 1.00 0.00 O ATOM 103 CB THR A 8 -5.780 -4.346 -0.758 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.204 -4.477 -2.120 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.976 -3.884 0.081 1.00 0.00 C ATOM 0 H THR A 8 -3.408 -4.762 -1.752 1.00 0.00 H new ATOM 0 HA THR A 8 -4.951 -2.362 -0.892 1.00 0.00 H new ATOM 0 HB THR A 8 -5.440 -5.294 -0.342 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.963 -5.095 -2.168 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.781 -4.614 -0.000 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.674 -3.791 1.124 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.325 -2.918 -0.284 1.00 0.00 H new ATOM 113 N ARG A 9 -2.707 -3.917 0.755 1.00 0.00 N ATOM 114 CA ARG A 9 -1.850 -3.963 1.959 1.00 0.00 C ATOM 115 C ARG A 9 -0.724 -2.914 1.913 1.00 0.00 C ATOM 116 O ARG A 9 -0.667 -2.030 2.764 1.00 0.00 O ATOM 117 CB ARG A 9 -1.258 -5.370 2.093 1.00 0.00 C ATOM 118 CG ARG A 9 -2.335 -6.385 2.484 1.00 0.00 C ATOM 119 CD ARG A 9 -2.380 -6.591 3.997 1.00 0.00 C ATOM 120 NE ARG A 9 -1.670 -7.846 4.308 1.00 0.00 N ATOM 121 CZ ARG A 9 -1.368 -8.317 5.518 1.00 0.00 C ATOM 122 NH1 ARG A 9 -1.582 -7.615 6.623 1.00 0.00 N ATOM 123 NH2 ARG A 9 -0.782 -9.499 5.633 1.00 0.00 N ATOM 0 H ARG A 9 -2.279 -4.375 -0.049 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.467 -3.727 2.826 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.800 -5.667 1.150 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.468 -5.366 2.844 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.307 -6.040 2.133 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.137 -7.337 1.991 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.911 -5.751 4.510 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.412 -6.641 4.344 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.379 -8.414 3.512 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.990 -6.682 6.564 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.338 -8.008 7.532 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.564 -10.044 4.799 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.548 -9.865 6.556 1.00 0.00 H new ATOM 137 N TRP A 10 0.061 -2.916 0.838 1.00 0.00 N ATOM 138 CA TRP A 10 1.090 -1.879 0.612 1.00 0.00 C ATOM 139 C TRP A 10 0.500 -0.453 0.509 1.00 0.00 C ATOM 140 O TRP A 10 1.090 0.507 1.006 1.00 0.00 O ATOM 141 CB TRP A 10 1.966 -2.309 -0.580 1.00 0.00 C ATOM 142 CG TRP A 10 2.249 -1.214 -1.598 1.00 0.00 C ATOM 143 CD1 TRP A 10 1.587 -1.064 -2.755 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.142 -0.161 -1.484 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.031 0.041 -3.372 1.00 0.00 N ATOM 146 CE2 TRP A 10 2.982 0.618 -2.620 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.063 0.204 -0.511 1.00 0.00 C ATOM 148 CZ2 TRP A 10 3.742 1.749 -2.801 1.00 0.00 C ATOM 149 CZ3 TRP A 10 4.812 1.363 -0.673 1.00 0.00 C ATOM 150 CH2 TRP A 10 4.661 2.136 -1.823 1.00 0.00 C ATOM 0 H TRP A 10 0.011 -3.622 0.103 1.00 0.00 H new ATOM 0 HA TRP A 10 1.737 -1.804 1.486 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.916 -2.683 -0.197 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.478 -3.140 -1.089 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.820 -1.726 -3.129 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.698 0.389 -4.271 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.196 -0.410 0.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.629 2.338 -3.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.511 1.665 0.092 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.252 3.030 -1.957 1.00 0.00 H new ATOM 161 N ALA A 11 -0.748 -0.383 0.040 1.00 0.00 N ATOM 162 CA ALA A 11 -1.548 0.865 0.003 1.00 0.00 C ATOM 163 C ALA A 11 -1.992 1.387 1.385 1.00 0.00 C ATOM 164 O ALA A 11 -2.551 2.474 1.497 1.00 0.00 O ATOM 165 CB ALA A 11 -2.780 0.677 -0.879 1.00 0.00 C ATOM 0 H ALA A 11 -1.245 -1.193 -0.330 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.879 1.620 -0.410 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.359 1.601 -0.898 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.467 0.424 -1.892 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.395 -0.128 -0.478 1.00 0.00 H new ATOM 171 N HIS A 12 -1.653 0.630 2.423 1.00 0.00 N ATOM 172 CA HIS A 12 -1.870 0.978 3.841 1.00 0.00 C ATOM 173 C HIS A 12 -0.558 1.427 4.528 1.00 0.00 C ATOM 174 O HIS A 12 -0.596 2.019 5.601 1.00 0.00 O ATOM 175 CB HIS A 12 -2.518 -0.254 4.495 1.00 0.00 C ATOM 176 CG HIS A 12 -2.457 -0.320 6.025 1.00 0.00 C ATOM 177 ND1 HIS A 12 -3.322 0.218 6.876 1.00 0.00 N ATOM 178 CD2 HIS A 12 -1.471 -0.870 6.730 1.00 0.00 C ATOM 179 CE1 HIS A 12 -2.850 0.030 8.106 1.00 0.00 C ATOM 180 NE2 HIS A 12 -1.710 -0.649 8.018 1.00 0.00 N ATOM 0 H HIS A 12 -1.203 -0.278 2.306 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.531 1.838 3.946 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.564 -0.292 4.192 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.038 -1.147 4.094 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.624 -1.403 6.325 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.314 0.371 9.020 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.125 -0.946 8.799 1.00 0.00 H new ATOM 189 N TYR A 13 0.560 1.281 3.818 1.00 0.00 N ATOM 190 CA TYR A 13 1.910 1.559 4.343 1.00 0.00 C ATOM 191 C TYR A 13 2.414 2.926 3.850 1.00 0.00 C ATOM 192 O TYR A 13 2.447 3.901 4.601 1.00 0.00 O ATOM 193 CB TYR A 13 2.821 0.425 3.867 1.00 0.00 C ATOM 194 CG TYR A 13 3.877 0.115 4.916 1.00 0.00 C ATOM 195 CD1 TYR A 13 3.584 -0.847 5.874 1.00 0.00 C ATOM 196 CD2 TYR A 13 5.125 0.729 4.889 1.00 0.00 C ATOM 197 CE1 TYR A 13 4.543 -1.213 6.803 1.00 0.00 C ATOM 198 CE2 TYR A 13 6.084 0.364 5.824 1.00 0.00 C ATOM 199 CZ TYR A 13 5.787 -0.598 6.778 1.00 0.00 C ATOM 200 OH TYR A 13 6.720 -0.931 7.710 1.00 0.00 O ATOM 0 H TYR A 13 0.561 0.963 2.849 1.00 0.00 H new ATOM 0 HA TYR A 13 1.902 1.604 5.432 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.227 -0.467 3.666 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.302 0.706 2.930 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.608 -1.309 5.894 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.346 1.483 4.148 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.325 -1.971 7.541 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.059 0.828 5.809 1.00 0.00 H new ATOM 0 HH TYR A 13 7.537 -0.413 7.555 1.00 0.00 H new