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 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N LEU A 3 -2.009 -10.353 -5.828 1.00 0.00 N ATOM 27 CA LEU A 3 -1.357 -9.038 -6.024 1.00 0.00 C ATOM 28 C LEU A 3 -2.304 -7.834 -5.848 1.00 0.00 C ATOM 29 O LEU A 3 -1.939 -6.836 -5.237 1.00 0.00 O ATOM 30 CB LEU A 3 -0.630 -8.935 -7.373 1.00 0.00 C ATOM 31 CG LEU A 3 -1.562 -8.864 -8.588 1.00 0.00 C ATOM 32 CD1 LEU A 3 -0.924 -7.987 -9.665 1.00 0.00 C ATOM 33 CD2 LEU A 3 -1.851 -10.259 -9.147 1.00 0.00 C ATOM 0 HA LEU A 3 -0.620 -8.987 -5.223 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.004 -8.049 -7.364 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.028 -9.797 -7.485 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.510 -8.429 -8.274 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.585 -7.935 -10.530 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.764 -6.984 -9.270 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.032 -8.416 -9.964 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.515 -10.176 -10.008 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.916 -10.729 -9.453 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.328 -10.867 -8.379 1.00 0.00 H new ATOM 45 N ALA A 4 -3.565 -8.010 -6.243 1.00 0.00 N ATOM 46 CA ALA A 4 -4.627 -7.004 -6.015 1.00 0.00 C ATOM 47 C ALA A 4 -4.788 -6.626 -4.525 1.00 0.00 C ATOM 48 O ALA A 4 -5.036 -5.470 -4.204 1.00 0.00 O ATOM 49 CB ALA A 4 -5.944 -7.520 -6.598 1.00 0.00 C ATOM 0 H ALA A 4 -3.888 -8.847 -6.729 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.333 -6.087 -6.525 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.729 -6.782 -6.432 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.826 -7.690 -7.668 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.216 -8.456 -6.109 1.00 0.00 H new ATOM 55 N SER A 5 -4.403 -7.568 -3.662 1.00 0.00 N ATOM 56 CA SER A 5 -4.356 -7.425 -2.190 1.00 0.00 C ATOM 57 C SER A 5 -2.971 -6.978 -1.680 1.00 0.00 C ATOM 58 O SER A 5 -2.877 -6.283 -0.671 1.00 0.00 O ATOM 59 CB SER A 5 -4.743 -8.753 -1.530 1.00 0.00 C ATOM 60 OG SER A 5 -4.623 -8.677 -0.107 1.00 0.00 O ATOM 0 H SER A 5 -4.102 -8.491 -3.973 1.00 0.00 H new ATOM 0 HA SER A 5 -5.067 -6.645 -1.919 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.768 -9.010 -1.798 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.104 -9.551 -1.909 1.00 0.00 H new ATOM 0 HG SER A 5 -4.877 -9.537 0.289 1.00 0.00 H new ATOM 66 N THR A 6 -1.904 -7.292 -2.420 1.00 0.00 N ATOM 67 CA THR A 6 -0.525 -6.841 -2.102 1.00 0.00 C ATOM 68 C THR A 6 -0.415 -5.298 -2.069 1.00 0.00 C ATOM 69 O THR A 6 0.299 -4.719 -1.252 1.00 0.00 O ATOM 70 CB THR A 6 0.526 -7.513 -3.016 1.00 0.00 C ATOM 71 OG1 THR A 6 1.717 -7.683 -2.255 1.00 0.00 O ATOM 72 CG2 THR A 6 0.908 -6.777 -4.310 1.00 0.00 C ATOM 0 H THR A 6 -1.961 -7.867 -3.261 1.00 0.00 H new ATOM 0 HA THR A 6 -0.296 -7.175 -1.090 1.00 0.00 H new ATOM 0 HB THR A 6 0.053 -8.438 -3.346 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.402 -8.110 -2.811 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.652 -7.359 -4.853 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.022 -6.650 -4.932 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.321 -5.799 -4.064 1.00 0.00 H new ATOM 80 N LEU A 7 -1.272 -4.669 -2.874 1.00 0.00 N ATOM 81 CA LEU A 7 -1.473 -3.208 -2.919 1.00 0.00 C ATOM 82 C LEU A 7 -2.486 -2.701 -1.867 1.00 0.00 C ATOM 83 O LEU A 7 -2.592 -1.506 -1.653 1.00 0.00 O ATOM 84 CB LEU A 7 -1.873 -2.838 -4.357 1.00 0.00 C ATOM 85 CG LEU A 7 -2.447 -1.429 -4.593 1.00 0.00 C ATOM 86 CD1 LEU A 7 -1.442 -0.304 -4.315 1.00 0.00 C ATOM 87 CD2 LEU A 7 -2.995 -1.333 -6.016 1.00 0.00 C ATOM 0 H LEU A 7 -1.866 -5.170 -3.534 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.544 -2.705 -2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.994 -2.954 -4.991 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.611 -3.564 -4.699 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.253 -1.286 -3.874 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.914 0.660 -4.502 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.118 -0.354 -3.275 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.578 -0.418 -4.970 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.401 -0.335 -6.183 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.192 -1.522 -6.729 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.783 -2.073 -6.153 1.00 0.00 H new ATOM 99 N THR A 8 -3.052 -3.592 -1.069 1.00 0.00 N ATOM 100 CA THR A 8 -4.013 -3.229 -0.001 1.00 0.00 C ATOM 101 C THR A 8 -3.322 -3.199 1.383 1.00 0.00 C ATOM 102 O THR A 8 -3.828 -2.610 2.332 1.00 0.00 O ATOM 103 CB THR A 8 -5.214 -4.190 -0.086 1.00 0.00 C ATOM 104 OG1 THR A 8 -5.741 -4.111 -1.417 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.334 -3.895 0.917 1.00 0.00 C ATOM 0 H THR A 8 -2.868 -4.593 -1.131 1.00 0.00 H new ATOM 0 HA THR A 8 -4.389 -2.216 -0.142 1.00 0.00 H new ATOM 0 HB THR A 8 -4.849 -5.186 0.164 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.508 -4.715 -1.502 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.139 -4.619 0.787 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.942 -3.966 1.932 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.719 -2.890 0.747 1.00 0.00 H new ATOM 113 N ARG A 9 -2.097 -3.723 1.430 1.00 0.00 N ATOM 114 CA ARG A 9 -1.254 -3.760 2.649 1.00 0.00 C ATOM 115 C ARG A 9 -0.097 -2.757 2.598 1.00 0.00 C ATOM 116 O ARG A 9 0.008 -1.884 3.458 1.00 0.00 O ATOM 117 CB ARG A 9 -0.685 -5.165 2.829 1.00 0.00 C ATOM 118 CG ARG A 9 -1.806 -6.165 3.080 1.00 0.00 C ATOM 119 CD ARG A 9 -1.403 -7.527 2.527 1.00 0.00 C ATOM 120 NE ARG A 9 -2.512 -8.461 2.775 1.00 0.00 N ATOM 121 CZ ARG A 9 -2.717 -9.146 3.903 1.00 0.00 C ATOM 122 NH1 ARG A 9 -1.921 -9.034 4.957 1.00 0.00 N ATOM 123 NH2 ARG A 9 -3.769 -9.946 4.001 1.00 0.00 N ATOM 0 H ARG A 9 -1.646 -4.142 0.617 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.891 -3.486 3.490 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.124 -5.454 1.940 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.015 -5.176 3.665 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.009 -6.240 4.148 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.725 -5.824 2.604 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.193 -7.459 1.460 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.491 -7.880 3.009 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.183 -8.597 2.019 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.117 -8.407 4.925 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.112 -9.575 5.800 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.416 -10.036 3.218 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.931 -10.472 4.860 1.00 0.00 H new ATOM 137 N TRP A 10 0.701 -2.808 1.529 1.00 0.00 N ATOM 138 CA TRP A 10 1.772 -1.815 1.304 1.00 0.00 C ATOM 139 C TRP A 10 1.225 -0.375 1.183 1.00 0.00 C ATOM 140 O TRP A 10 1.838 0.573 1.683 1.00 0.00 O ATOM 141 CB TRP A 10 2.637 -2.289 0.128 1.00 0.00 C ATOM 142 CG TRP A 10 2.980 -1.197 -0.895 1.00 0.00 C ATOM 143 CD1 TRP A 10 2.330 -0.996 -2.032 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.931 -0.201 -0.765 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.826 0.079 -2.635 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.803 0.594 -1.896 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.874 0.106 0.212 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.639 1.693 -2.066 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.680 1.228 0.055 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.573 2.007 -1.084 1.00 0.00 C ATOM 0 H TRP A 10 0.632 -3.521 0.803 1.00 0.00 H new ATOM 0 HA TRP A 10 2.422 -1.753 2.177 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.565 -2.704 0.521 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.117 -3.098 -0.385 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.525 -1.609 -2.409 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.506 0.452 -3.529 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.979 -0.522 1.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.563 2.300 -2.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.391 1.492 0.824 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.218 2.864 -1.211 1.00 0.00 H new ATOM 161 N ALA A 11 -0.015 -0.263 0.699 1.00 0.00 N ATOM 162 CA ALA A 11 -0.749 1.021 0.653 1.00 0.00 C ATOM 163 C ALA A 11 -1.243 1.522 2.023 1.00 0.00 C ATOM 164 O ALA A 11 -1.769 2.626 2.129 1.00 0.00 O ATOM 165 CB ALA A 11 -1.938 0.955 -0.302 1.00 0.00 C ATOM 0 H ALA A 11 -0.544 -1.052 0.327 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.011 1.737 0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.453 1.916 -0.309 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.585 0.725 -1.307 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.627 0.177 0.028 1.00 0.00 H new ATOM 171 N HIS A 12 -0.922 0.769 3.072 1.00 0.00 N ATOM 172 CA HIS A 12 -1.186 1.144 4.474 1.00 0.00 C ATOM 173 C HIS A 12 0.108 1.486 5.241 1.00 0.00 C ATOM 174 O HIS A 12 0.088 1.709 6.449 1.00 0.00 O ATOM 175 CB HIS A 12 -1.921 -0.024 5.132 1.00 0.00 C ATOM 176 CG HIS A 12 -3.417 0.266 5.365 1.00 0.00 C ATOM 177 ND1 HIS A 12 -3.966 0.397 6.545 1.00 0.00 N ATOM 178 CD2 HIS A 12 -4.354 0.437 4.434 1.00 0.00 C ATOM 179 CE1 HIS A 12 -5.269 0.657 6.374 1.00 0.00 C ATOM 180 NE2 HIS A 12 -5.503 0.682 5.069 1.00 0.00 N ATOM 0 H HIS A 12 -0.463 -0.137 2.978 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.795 2.047 4.500 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.821 -0.910 4.505 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.447 -0.254 6.086 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.211 0.387 3.365 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.996 0.817 7.156 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.405 0.858 4.627 1.00 0.00 H new ATOM 189 N TYR A 13 1.205 1.595 4.491 1.00 0.00 N ATOM 190 CA TYR A 13 2.547 1.951 4.993 1.00 0.00 C ATOM 191 C TYR A 13 3.002 3.311 4.448 1.00 0.00 C ATOM 192 O TYR A 13 2.947 4.329 5.138 1.00 0.00 O ATOM 193 CB TYR A 13 3.543 0.866 4.572 1.00 0.00 C ATOM 194 CG TYR A 13 3.624 -0.270 5.584 1.00 0.00 C ATOM 195 CD1 TYR A 13 2.531 -1.086 5.843 1.00 0.00 C ATOM 196 CD2 TYR A 13 4.843 -0.503 6.199 1.00 0.00 C ATOM 197 CE1 TYR A 13 2.661 -2.140 6.733 1.00 0.00 C ATOM 198 CE2 TYR A 13 4.980 -1.558 7.086 1.00 0.00 C ATOM 199 CZ TYR A 13 3.881 -2.368 7.360 1.00 0.00 C ATOM 200 OH TYR A 13 3.991 -3.364 8.270 1.00 0.00 O ATOM 0 H TYR A 13 1.191 1.434 3.484 1.00 0.00 H new ATOM 0 HA TYR A 13 2.505 2.022 6.080 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.251 0.465 3.602 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.530 1.311 4.449 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.586 -0.901 5.354 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.686 0.138 5.987 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.818 -2.782 6.939 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.931 -1.751 7.561 1.00 0.00 H new ATOM 0 HH TYR A 13 4.908 -3.392 8.615 1.00 0.00 H new