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 -170:sc= -0.988 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.0467 X(o=-0.047,f=-0.01) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N LEU A 3 -2.988 -10.601 -5.834 1.00 0.00 N ATOM 27 CA LEU A 3 -2.351 -9.302 -6.146 1.00 0.00 C ATOM 28 C LEU A 3 -3.311 -8.098 -6.098 1.00 0.00 C ATOM 29 O LEU A 3 -2.954 -7.038 -5.590 1.00 0.00 O ATOM 30 CB LEU A 3 -1.616 -9.323 -7.494 1.00 0.00 C ATOM 31 CG LEU A 3 -2.540 -9.415 -8.715 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.932 -8.621 -9.871 1.00 0.00 C ATOM 33 CD2 LEU A 3 -2.765 -10.869 -9.136 1.00 0.00 C ATOM 0 HA LEU A 3 -1.626 -9.163 -5.344 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.010 -8.421 -7.578 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.930 -10.170 -7.507 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.509 -8.994 -8.448 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.587 -8.685 -10.740 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.820 -7.577 -9.577 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.955 -9.034 -10.122 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.424 -10.899 -10.004 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.809 -11.326 -9.391 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.223 -11.419 -8.314 1.00 0.00 H new ATOM 45 N ALA A 4 -4.559 -8.338 -6.509 1.00 0.00 N ATOM 46 CA ALA A 4 -5.663 -7.358 -6.428 1.00 0.00 C ATOM 47 C ALA A 4 -5.895 -6.835 -4.996 1.00 0.00 C ATOM 48 O ALA A 4 -6.292 -5.690 -4.801 1.00 0.00 O ATOM 49 CB ALA A 4 -6.943 -7.994 -6.977 1.00 0.00 C ATOM 0 H ALA A 4 -4.843 -9.230 -6.915 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.383 -6.494 -7.030 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.760 -7.275 -6.919 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.788 -8.285 -8.016 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.193 -8.876 -6.387 1.00 0.00 H new ATOM 55 N SER A 5 -5.485 -7.650 -4.027 1.00 0.00 N ATOM 56 CA SER A 5 -5.540 -7.339 -2.586 1.00 0.00 C ATOM 57 C SER A 5 -4.155 -6.955 -2.023 1.00 0.00 C ATOM 58 O SER A 5 -4.053 -6.206 -1.054 1.00 0.00 O ATOM 59 CB SER A 5 -6.093 -8.546 -1.829 1.00 0.00 C ATOM 60 OG SER A 5 -6.718 -8.083 -0.633 1.00 0.00 O ATOM 0 H SER A 5 -5.093 -8.572 -4.219 1.00 0.00 H new ATOM 0 HA SER A 5 -6.196 -6.478 -2.452 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.811 -9.085 -2.448 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.290 -9.244 -1.591 1.00 0.00 H new ATOM 0 HG SER A 5 -7.080 -8.846 -0.136 1.00 0.00 H new ATOM 66 N THR A 6 -3.083 -7.414 -2.669 1.00 0.00 N ATOM 67 CA THR A 6 -1.687 -6.992 -2.391 1.00 0.00 C ATOM 68 C THR A 6 -1.507 -5.464 -2.518 1.00 0.00 C ATOM 69 O THR A 6 -0.759 -4.864 -1.742 1.00 0.00 O ATOM 70 CB THR A 6 -0.726 -7.763 -3.316 1.00 0.00 C ATOM 71 OG1 THR A 6 -1.015 -9.163 -3.211 1.00 0.00 O ATOM 72 CG2 THR A 6 0.755 -7.529 -2.996 1.00 0.00 C ATOM 0 H THR A 6 -3.149 -8.104 -3.417 1.00 0.00 H new ATOM 0 HA THR A 6 -1.449 -7.236 -1.356 1.00 0.00 H new ATOM 0 HB THR A 6 -0.887 -7.392 -4.328 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.316 -9.676 -3.667 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.372 -8.103 -3.687 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.986 -6.469 -3.098 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.961 -7.848 -1.974 1.00 0.00 H new ATOM 80 N LEU A 7 -2.325 -4.834 -3.364 1.00 0.00 N ATOM 81 CA LEU A 7 -2.371 -3.362 -3.474 1.00 0.00 C ATOM 82 C LEU A 7 -3.372 -2.704 -2.501 1.00 0.00 C ATOM 83 O LEU A 7 -3.502 -1.487 -2.488 1.00 0.00 O ATOM 84 CB LEU A 7 -2.639 -2.943 -4.930 1.00 0.00 C ATOM 85 CG LEU A 7 -4.111 -2.991 -5.361 1.00 0.00 C ATOM 86 CD1 LEU A 7 -4.650 -1.570 -5.557 1.00 0.00 C ATOM 87 CD2 LEU A 7 -4.271 -3.810 -6.641 1.00 0.00 C ATOM 0 H LEU A 7 -2.970 -5.317 -3.989 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.390 -2.993 -3.175 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.267 -1.928 -5.074 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.062 -3.591 -5.590 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.689 -3.476 -4.574 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.695 -1.616 -5.863 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.570 -1.018 -4.620 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.069 -1.063 -6.327 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.322 -3.832 -6.930 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.684 -3.355 -7.439 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.921 -4.828 -6.468 1.00 0.00 H new ATOM 99 N THR A 8 -3.992 -3.503 -1.636 1.00 0.00 N ATOM 100 CA THR A 8 -4.960 -3.052 -0.610 1.00 0.00 C ATOM 101 C THR A 8 -4.294 -3.010 0.784 1.00 0.00 C ATOM 102 O THR A 8 -4.803 -2.383 1.710 1.00 0.00 O ATOM 103 CB THR A 8 -6.191 -3.983 -0.656 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.691 -3.997 -2.000 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.327 -3.586 0.293 1.00 0.00 C ATOM 0 H THR A 8 -3.839 -4.511 -1.620 1.00 0.00 H new ATOM 0 HA THR A 8 -5.292 -2.035 -0.817 1.00 0.00 H new ATOM 0 HB THR A 8 -5.854 -4.965 -0.324 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.473 -4.585 -2.052 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.149 -4.295 0.193 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.963 -3.595 1.320 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.678 -2.585 0.041 1.00 0.00 H new ATOM 113 N ARG A 9 -3.107 -3.614 0.889 1.00 0.00 N ATOM 114 CA ARG A 9 -2.294 -3.610 2.123 1.00 0.00 C ATOM 115 C ARG A 9 -1.086 -2.664 2.033 1.00 0.00 C ATOM 116 O ARG A 9 -0.954 -1.756 2.847 1.00 0.00 O ATOM 117 CB ARG A 9 -1.793 -5.011 2.480 1.00 0.00 C ATOM 118 CG ARG A 9 -2.950 -5.985 2.705 1.00 0.00 C ATOM 119 CD ARG A 9 -2.435 -7.302 3.277 1.00 0.00 C ATOM 120 NE ARG A 9 -2.580 -7.299 4.745 1.00 0.00 N ATOM 121 CZ ARG A 9 -2.278 -8.316 5.556 1.00 0.00 C ATOM 122 NH1 ARG A 9 -1.685 -9.413 5.105 1.00 0.00 N ATOM 123 NH2 ARG A 9 -2.529 -8.230 6.854 1.00 0.00 N ATOM 0 H ARG A 9 -2.675 -4.125 0.119 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.962 -3.251 2.906 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.154 -5.384 1.680 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.180 -4.960 3.380 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.677 -5.544 3.388 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.468 -6.168 1.763 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.990 -8.137 2.849 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.389 -7.443 3.006 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.941 -6.449 5.177 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.448 -9.495 4.116 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.466 -10.175 5.747 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.954 -7.385 7.236 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.297 -9.008 7.471 1.00 0.00 H new ATOM 137 N TRP A 10 -0.287 -2.794 0.974 1.00 0.00 N ATOM 138 CA TRP A 10 0.819 -1.850 0.715 1.00 0.00 C ATOM 139 C TRP A 10 0.325 -0.396 0.521 1.00 0.00 C ATOM 140 O TRP A 10 0.964 0.545 0.989 1.00 0.00 O ATOM 141 CB TRP A 10 1.687 -2.403 -0.428 1.00 0.00 C ATOM 142 CG TRP A 10 2.056 -1.389 -1.502 1.00 0.00 C ATOM 143 CD1 TRP A 10 1.461 -1.295 -2.696 1.00 0.00 C ATOM 144 CD2 TRP A 10 2.969 -0.347 -1.402 1.00 0.00 C ATOM 145 NE1 TRP A 10 1.961 -0.242 -3.353 1.00 0.00 N ATOM 146 CE2 TRP A 10 2.878 0.355 -2.593 1.00 0.00 C ATOM 147 CE3 TRP A 10 3.825 0.077 -0.395 1.00 0.00 C ATOM 148 CZ2 TRP A 10 3.663 1.478 -2.794 1.00 0.00 C ATOM 149 CZ3 TRP A 10 4.585 1.227 -0.578 1.00 0.00 C ATOM 150 CH2 TRP A 10 4.515 1.915 -1.787 1.00 0.00 C ATOM 0 H TRP A 10 -0.378 -3.537 0.281 1.00 0.00 H new ATOM 0 HA TRP A 10 1.458 -1.775 1.595 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.604 -2.811 -0.003 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.158 -3.232 -0.898 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.699 -1.962 -3.070 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.684 0.057 -4.288 1.00 0.00 H new ATOM 0 HE3 TRP A 10 3.900 -0.483 0.525 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.613 2.013 -3.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.227 1.585 0.214 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.126 2.792 -1.943 1.00 0.00 H new ATOM 161 N ALA A 11 -0.908 -0.263 0.030 1.00 0.00 N ATOM 162 CA ALA A 11 -1.604 1.040 -0.079 1.00 0.00 C ATOM 163 C ALA A 11 -2.047 1.646 1.270 1.00 0.00 C ATOM 164 O ALA A 11 -2.569 2.755 1.316 1.00 0.00 O ATOM 165 CB ALA A 11 -2.818 0.927 -0.996 1.00 0.00 C ATOM 0 H ALA A 11 -1.461 -1.051 -0.306 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.862 1.719 -0.498 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.315 1.895 -1.062 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.496 0.616 -1.990 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.512 0.190 -0.592 1.00 0.00 H new ATOM 171 N HIS A 12 -1.768 0.925 2.349 1.00 0.00 N ATOM 172 CA HIS A 12 -1.989 1.352 3.746 1.00 0.00 C ATOM 173 C HIS A 12 -0.666 1.761 4.433 1.00 0.00 C ATOM 174 O HIS A 12 -0.685 2.440 5.456 1.00 0.00 O ATOM 175 CB HIS A 12 -2.728 0.199 4.448 1.00 0.00 C ATOM 176 CG HIS A 12 -2.673 0.198 5.974 1.00 0.00 C ATOM 177 ND1 HIS A 12 -3.505 0.840 6.803 1.00 0.00 N ATOM 178 CD2 HIS A 12 -1.732 -0.387 6.712 1.00 0.00 C ATOM 179 CE1 HIS A 12 -3.045 0.672 8.038 1.00 0.00 C ATOM 180 NE2 HIS A 12 -1.958 -0.091 7.987 1.00 0.00 N ATOM 0 H HIS A 12 -1.366 -0.010 2.284 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.601 2.253 3.798 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.774 0.225 4.142 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.314 -0.743 4.089 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.923 -0.998 6.338 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.482 1.087 8.934 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.398 -0.395 8.784 1.00 0.00 H new ATOM 189 N TYR A 13 0.455 1.450 3.785 1.00 0.00 N ATOM 190 CA TYR A 13 1.817 1.727 4.279 1.00 0.00 C ATOM 191 C TYR A 13 2.213 3.190 4.007 1.00 0.00 C ATOM 192 O TYR A 13 2.121 4.062 4.872 1.00 0.00 O ATOM 193 CB TYR A 13 2.768 0.754 3.575 1.00 0.00 C ATOM 194 CG TYR A 13 3.586 -0.037 4.574 1.00 0.00 C ATOM 195 CD1 TYR A 13 4.683 0.551 5.197 1.00 0.00 C ATOM 196 CD2 TYR A 13 3.257 -1.366 4.823 1.00 0.00 C ATOM 197 CE1 TYR A 13 5.462 -0.198 6.063 1.00 0.00 C ATOM 198 CE2 TYR A 13 4.043 -2.113 5.687 1.00 0.00 C ATOM 199 CZ TYR A 13 5.132 -1.523 6.309 1.00 0.00 C ATOM 200 OH TYR A 13 5.874 -2.255 7.186 1.00 0.00 O ATOM 0 H TYR A 13 0.449 0.986 2.877 1.00 0.00 H new ATOM 0 HA TYR A 13 1.867 1.586 5.359 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.194 0.070 2.949 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.434 1.308 2.914 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.925 1.586 5.006 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.396 -1.812 4.347 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.321 0.246 6.544 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.808 -3.150 5.875 1.00 0.00 H new ATOM 0 HH TYR A 13 5.509 -3.163 7.245 1.00 0.00 H new