USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 hydrogens (5 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 3 TYR OH : rot 111:sc= 1.63! USER MOD Single : A 7 HIS : no HD1:sc= -16! C(o=-16!,f=-11!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -1.698 -7.389 3.026 1.00 0.00 C HETATM 2 O ACE A 0 -2.817 -6.920 3.093 1.00 0.00 O HETATM 3 CH3 ACE A 0 -1.457 -8.885 3.214 1.00 0.00 C HETATM 0 H1 ACE A 0 -1.001 -9.296 2.313 1.00 0.00 H new HETATM 0 H2 ACE A 0 -0.790 -9.042 4.062 1.00 0.00 H new HETATM 0 H3 ACE A 0 -2.407 -9.386 3.401 1.00 0.00 H new ATOM 7 N ILE A 1 -0.662 -6.633 2.791 1.00 0.00 N ATOM 8 CA ILE A 1 -0.850 -5.170 2.602 1.00 0.00 C ATOM 9 C ILE A 1 -2.020 -4.923 1.647 1.00 0.00 C ATOM 10 O ILE A 1 -3.121 -4.631 2.064 1.00 0.00 O ATOM 11 CB ILE A 1 0.478 -4.661 2.019 1.00 0.00 C ATOM 12 CG1 ILE A 1 1.365 -4.173 3.166 1.00 0.00 C ATOM 13 CG2 ILE A 1 0.248 -3.496 1.038 1.00 0.00 C ATOM 14 CD1 ILE A 1 1.875 -5.373 3.965 1.00 0.00 C ATOM 0 H ILE A 1 0.301 -6.963 2.722 1.00 0.00 H new ATOM 0 HA ILE A 1 -1.089 -4.650 3.530 1.00 0.00 H new ATOM 0 HB ILE A 1 0.954 -5.479 1.478 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.205 -3.602 2.772 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.801 -3.503 3.816 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.206 -3.158 0.643 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.385 -3.832 0.217 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -0.240 -2.672 1.559 1.00 0.00 H new ATOM 0 HD11 ILE A 1 2.507 -5.024 4.782 1.00 0.00 H new ATOM 0 HD12 ILE A 1 1.028 -5.926 4.372 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.454 -6.026 3.312 1.00 0.00 H new ATOM 26 N ASP A 2 -1.776 -5.032 0.373 1.00 0.00 N ATOM 27 CA ASP A 2 -2.852 -4.792 -0.627 1.00 0.00 C ATOM 28 C ASP A 2 -3.363 -3.356 -0.512 1.00 0.00 C ATOM 29 O ASP A 2 -3.138 -2.534 -1.378 1.00 0.00 O ATOM 30 CB ASP A 2 -3.955 -5.790 -0.276 1.00 0.00 C ATOM 31 CG ASP A 2 -4.578 -6.334 -1.563 1.00 0.00 C ATOM 32 OD1 ASP A 2 -4.822 -5.544 -2.460 1.00 0.00 O ATOM 33 OD2 ASP A 2 -4.803 -7.532 -1.629 1.00 0.00 O ATOM 0 H ASP A 2 -0.869 -5.279 -0.023 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.503 -4.923 -1.651 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.545 -6.608 0.316 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.718 -5.306 0.334 1.00 0.00 H new ATOM 38 N TYR A 3 -4.059 -3.053 0.544 1.00 0.00 N ATOM 39 CA TYR A 3 -4.597 -1.677 0.709 1.00 0.00 C ATOM 40 C TYR A 3 -3.500 -0.677 1.122 1.00 0.00 C ATOM 41 O TYR A 3 -3.341 0.331 0.476 1.00 0.00 O ATOM 42 CB TYR A 3 -5.700 -1.800 1.767 1.00 0.00 C ATOM 43 CG TYR A 3 -5.106 -2.084 3.121 1.00 0.00 C ATOM 44 CD1 TYR A 3 -4.853 -3.402 3.516 1.00 0.00 C ATOM 45 CD2 TYR A 3 -4.814 -1.024 3.986 1.00 0.00 C ATOM 46 CE1 TYR A 3 -4.307 -3.659 4.777 1.00 0.00 C ATOM 47 CE2 TYR A 3 -4.270 -1.281 5.247 1.00 0.00 C ATOM 48 CZ TYR A 3 -4.016 -2.598 5.641 1.00 0.00 C ATOM 49 OH TYR A 3 -3.483 -2.852 6.889 1.00 0.00 O ATOM 0 H TYR A 3 -4.279 -3.699 1.302 1.00 0.00 H new ATOM 0 HA TYR A 3 -4.989 -1.282 -0.228 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.280 -0.878 1.804 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.389 -2.599 1.491 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.079 -4.220 2.848 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.009 -0.007 3.679 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.110 -4.676 5.084 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.046 -0.463 5.916 1.00 0.00 H new ATOM 0 HH TYR A 3 -2.554 -2.542 6.917 1.00 0.00 H new ATOM 59 N TRP A 4 -2.758 -0.952 2.181 1.00 0.00 N ATOM 60 CA TRP A 4 -1.669 -0.013 2.653 1.00 0.00 C ATOM 61 C TRP A 4 -1.289 0.996 1.568 1.00 0.00 C ATOM 62 O TRP A 4 -1.320 2.193 1.771 1.00 0.00 O ATOM 63 CB TRP A 4 -0.458 -0.902 2.947 1.00 0.00 C ATOM 64 CG TRP A 4 -0.653 -1.680 4.211 1.00 0.00 C ATOM 65 CD1 TRP A 4 -1.533 -2.689 4.383 1.00 0.00 C ATOM 66 CD2 TRP A 4 0.054 -1.542 5.474 1.00 0.00 C ATOM 67 NE1 TRP A 4 -1.416 -3.172 5.672 1.00 0.00 N ATOM 68 CE2 TRP A 4 -0.455 -2.493 6.386 1.00 0.00 C ATOM 69 CE3 TRP A 4 1.071 -0.684 5.912 1.00 0.00 C ATOM 70 CZ2 TRP A 4 0.031 -2.593 7.686 1.00 0.00 C ATOM 71 CZ3 TRP A 4 1.568 -0.779 7.222 1.00 0.00 C ATOM 72 CH2 TRP A 4 1.046 -1.732 8.110 1.00 0.00 C ATOM 0 H TRP A 4 -2.861 -1.796 2.745 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.004 0.554 3.521 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.297 -1.588 2.116 1.00 0.00 H new ATOM 0 HB3 TRP A 4 0.437 -0.286 3.030 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.218 -3.059 3.634 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.974 -3.938 6.049 1.00 0.00 H new ATOM 0 HE3 TRP A 4 1.476 0.056 5.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.374 -3.331 8.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.356 -0.116 7.548 1.00 0.00 H new ATOM 0 HH2 TRP A 4 1.428 -1.800 9.118 1.00 0.00 H new ATOM 83 N LEU A 5 -0.932 0.502 0.415 1.00 0.00 N ATOM 84 CA LEU A 5 -0.545 1.386 -0.719 1.00 0.00 C ATOM 85 C LEU A 5 -1.401 2.663 -0.740 1.00 0.00 C ATOM 86 O LEU A 5 -0.886 3.762 -0.787 1.00 0.00 O ATOM 87 CB LEU A 5 -0.802 0.514 -1.953 1.00 0.00 C ATOM 88 CG LEU A 5 -1.054 1.375 -3.190 1.00 0.00 C ATOM 89 CD1 LEU A 5 0.249 2.055 -3.617 1.00 0.00 C ATOM 90 CD2 LEU A 5 -1.558 0.476 -4.322 1.00 0.00 C ATOM 0 H LEU A 5 -0.892 -0.496 0.208 1.00 0.00 H new ATOM 0 HA LEU A 5 0.486 1.734 -0.659 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.055 -0.137 -2.127 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.662 -0.132 -1.774 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.797 2.139 -2.964 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.067 2.669 -4.499 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.613 2.685 -2.806 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.996 1.296 -3.850 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.742 1.079 -5.211 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.807 -0.282 -4.546 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.484 -0.010 -4.016 1.00 0.00 H new ATOM 102 N ALA A 6 -2.699 2.528 -0.717 1.00 0.00 N ATOM 103 CA ALA A 6 -3.577 3.738 -0.746 1.00 0.00 C ATOM 104 C ALA A 6 -3.886 4.230 0.673 1.00 0.00 C ATOM 105 O ALA A 6 -4.711 5.101 0.868 1.00 0.00 O ATOM 106 CB ALA A 6 -4.861 3.271 -1.433 1.00 0.00 C ATOM 0 H ALA A 6 -3.191 1.635 -0.679 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.101 4.570 -1.265 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.563 4.102 -1.496 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.628 2.916 -2.437 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.308 2.461 -0.857 1.00 0.00 H new ATOM 112 N HIS A 7 -3.250 3.673 1.666 1.00 0.00 N ATOM 113 CA HIS A 7 -3.534 4.107 3.064 1.00 0.00 C ATOM 114 C HIS A 7 -2.248 4.615 3.732 1.00 0.00 C ATOM 115 O HIS A 7 -1.663 5.587 3.299 1.00 0.00 O ATOM 116 CB HIS A 7 -4.073 2.853 3.766 1.00 0.00 C ATOM 117 CG HIS A 7 -5.128 2.193 2.912 1.00 0.00 C ATOM 118 ND1 HIS A 7 -6.359 1.801 3.420 1.00 0.00 N ATOM 119 CD2 HIS A 7 -5.145 1.833 1.587 1.00 0.00 C ATOM 120 CE1 HIS A 7 -7.052 1.235 2.411 1.00 0.00 C ATOM 121 NE2 HIS A 7 -6.355 1.234 1.278 1.00 0.00 N ATOM 0 H HIS A 7 -2.548 2.939 1.571 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.249 4.928 3.112 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.258 2.154 3.955 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.494 3.122 4.735 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.336 1.993 0.890 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.049 0.832 2.510 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.650 0.869 0.372 1.00 0.00 H new ATOM 130 N LYS A 8 -1.801 3.975 4.784 1.00 0.00 N ATOM 131 CA LYS A 8 -0.560 4.434 5.465 1.00 0.00 C ATOM 132 C LYS A 8 -0.789 5.807 6.095 1.00 0.00 C ATOM 133 O LYS A 8 -1.852 6.101 6.605 1.00 0.00 O ATOM 134 CB LYS A 8 0.502 4.513 4.364 1.00 0.00 C ATOM 135 CG LYS A 8 0.386 3.296 3.443 1.00 0.00 C ATOM 136 CD LYS A 8 1.746 2.604 3.335 1.00 0.00 C ATOM 137 CE LYS A 8 2.271 2.729 1.903 1.00 0.00 C ATOM 138 NZ LYS A 8 3.751 2.802 2.042 1.00 0.00 N ATOM 0 H LYS A 8 -2.245 3.155 5.198 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.255 3.761 6.266 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.374 5.430 3.788 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.497 4.551 4.808 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.357 2.601 3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.045 3.606 2.455 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.452 3.055 4.033 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.654 1.553 3.609 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.973 1.873 1.297 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.876 3.619 1.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.184 2.889 1.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.005 3.630 2.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.099 1.938 2.505 1.00 0.00 H new ATOM 152 N ALA A 9 0.202 6.646 6.062 1.00 0.00 N ATOM 153 CA ALA A 9 0.054 8.006 6.656 1.00 0.00 C ATOM 154 C ALA A 9 -1.119 8.743 6.004 1.00 0.00 C ATOM 155 O ALA A 9 -1.737 9.600 6.605 1.00 0.00 O ATOM 156 CB ALA A 9 1.372 8.717 6.351 1.00 0.00 C ATOM 0 H ALA A 9 1.114 6.451 5.648 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.150 7.970 7.726 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.342 9.728 6.757 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.196 8.167 6.806 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.519 8.764 5.272 1.00 0.00 H new ATOM 162 N LEU A 10 -1.429 8.418 4.779 1.00 0.00 N ATOM 163 CA LEU A 10 -2.561 9.102 4.090 1.00 0.00 C ATOM 164 C LEU A 10 -3.895 8.511 4.551 1.00 0.00 C ATOM 165 O LEU A 10 -4.925 9.154 4.484 1.00 0.00 O ATOM 166 CB LEU A 10 -2.340 8.830 2.602 1.00 0.00 C ATOM 167 CG LEU A 10 -1.041 9.497 2.148 1.00 0.00 C ATOM 168 CD1 LEU A 10 -0.089 8.438 1.590 1.00 0.00 C ATOM 169 CD2 LEU A 10 -1.351 10.527 1.059 1.00 0.00 C ATOM 0 H LEU A 10 -0.948 7.709 4.225 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.594 10.169 4.309 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.292 7.756 2.421 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.180 9.214 2.023 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.573 9.994 2.998 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.836 8.915 1.267 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.132 7.704 2.364 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.556 7.940 0.741 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.426 11.003 0.735 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.820 10.029 0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.028 11.283 1.456 1.00 0.00 H new ATOM 181 N ALA A 11 -3.887 7.294 5.019 1.00 0.00 N ATOM 182 CA ALA A 11 -5.156 6.664 5.484 1.00 0.00 C ATOM 183 C ALA A 11 -6.143 6.541 4.320 1.00 0.00 C ATOM 184 O ALA A 11 -6.691 7.523 3.861 1.00 0.00 O ATOM 185 CB ALA A 11 -5.701 7.613 6.552 1.00 0.00 C ATOM 0 H ALA A 11 -3.056 6.707 5.100 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.999 5.658 5.874 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.638 7.218 6.945 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.977 7.704 7.362 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.877 8.594 6.111 1.00 0.00 H new HETATM 191 N NH2 A 12 -6.394 5.363 3.818 1.00 0.00 N TER 194 NH2 A 12