USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 59 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 3 HIS : no HD1:sc= 0 X(o=0,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 -1.232 1.701 -6.208 1.00 0.00 N ATOM 25 CA HIS A 3 -0.328 1.736 -5.062 1.00 0.00 C ATOM 26 C HIS A 3 1.119 1.940 -5.512 1.00 0.00 C ATOM 27 O HIS A 3 1.430 1.828 -6.694 1.00 0.00 O ATOM 28 CB HIS A 3 -0.476 0.422 -4.281 1.00 0.00 C ATOM 29 CG HIS A 3 -0.182 -0.804 -5.112 1.00 0.00 C ATOM 30 ND1 HIS A 3 -1.185 -1.462 -5.825 1.00 0.00 N ATOM 31 CD2 HIS A 3 1.012 -1.437 -5.342 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.555 -2.453 -6.463 1.00 0.00 C ATOM 33 NE2 HIS A 3 0.762 -2.482 -6.206 1.00 0.00 N ATOM 0 HA HIS A 3 -0.588 2.577 -4.419 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.196 0.440 -3.423 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.491 0.352 -3.890 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.971 -1.167 -4.924 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -1.052 -3.155 -7.116 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.443 -3.145 -6.576 1.00 0.00 H new ATOM 41 N PHE A 4 2.015 2.218 -4.559 1.00 0.00 N ATOM 42 CA PHE A 4 3.449 2.254 -4.807 1.00 0.00 C ATOM 43 C PHE A 4 4.007 0.837 -4.679 1.00 0.00 C ATOM 44 O PHE A 4 3.844 0.207 -3.635 1.00 0.00 O ATOM 45 CB PHE A 4 4.136 3.209 -3.826 1.00 0.00 C ATOM 46 CG PHE A 4 3.771 4.665 -4.041 1.00 0.00 C ATOM 47 CD1 PHE A 4 4.315 5.367 -5.134 1.00 0.00 C ATOM 48 CD2 PHE A 4 2.856 5.305 -3.184 1.00 0.00 C ATOM 49 CE1 PHE A 4 3.938 6.700 -5.373 1.00 0.00 C ATOM 50 CE2 PHE A 4 2.487 6.641 -3.420 1.00 0.00 C ATOM 51 CZ PHE A 4 3.022 7.336 -4.518 1.00 0.00 C ATOM 0 H PHE A 4 1.759 2.424 -3.593 1.00 0.00 H new ATOM 0 HA PHE A 4 3.642 2.624 -5.814 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.871 2.923 -2.808 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.216 3.096 -3.918 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.023 4.881 -5.789 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.437 4.770 -2.345 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.353 7.236 -6.214 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.792 7.134 -2.757 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.729 8.359 -4.705 1.00 0.00 H new ATOM 61 N GLY A 5 4.649 0.343 -5.742 1.00 0.00 N ATOM 62 CA GLY A 5 5.237 -0.986 -5.812 1.00 0.00 C ATOM 63 C GLY A 5 6.586 -0.944 -6.535 1.00 0.00 C ATOM 64 O GLY A 5 7.150 0.135 -6.715 1.00 0.00 O ATOM 0 H GLY A 5 4.774 0.879 -6.601 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.370 -1.383 -4.806 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.560 -1.662 -6.334 1.00 0.00 H new ATOM 68 N PRO A 6 7.115 -2.112 -6.940 1.00 0.00 N ATOM 69 CA PRO A 6 8.420 -2.261 -7.573 1.00 0.00 C ATOM 70 C PRO A 6 8.658 -1.301 -8.741 1.00 0.00 C ATOM 71 O PRO A 6 9.698 -0.647 -8.791 1.00 0.00 O ATOM 72 CB PRO A 6 8.495 -3.726 -8.013 1.00 0.00 C ATOM 73 CG PRO A 6 7.638 -4.430 -6.963 1.00 0.00 C ATOM 74 CD PRO A 6 6.520 -3.420 -6.711 1.00 0.00 C ATOM 0 HA PRO A 6 9.210 -2.001 -6.868 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.102 -3.868 -9.020 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.520 -4.097 -8.016 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.250 -5.381 -7.328 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.203 -4.643 -6.056 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.679 -3.591 -7.383 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.138 -3.504 -5.694 1.00 0.00 H new ATOM 82 N LEU A 7 7.693 -1.203 -9.664 1.00 0.00 N ATOM 83 CA LEU A 7 7.800 -0.374 -10.858 1.00 0.00 C ATOM 84 C LEU A 7 7.055 0.941 -10.622 1.00 0.00 C ATOM 85 O LEU A 7 6.099 1.265 -11.326 1.00 0.00 O ATOM 86 CB LEU A 7 7.259 -1.139 -12.078 1.00 0.00 C ATOM 87 CG LEU A 7 7.944 -2.496 -12.319 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.312 -3.165 -13.545 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.455 -2.353 -12.543 1.00 0.00 C ATOM 0 H LEU A 7 6.808 -1.705 -9.596 1.00 0.00 H new ATOM 0 HA LEU A 7 8.844 -0.138 -11.064 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.189 -1.302 -11.947 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.381 -0.519 -12.966 1.00 0.00 H new ATOM 0 HG LEU A 7 7.800 -3.105 -11.427 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.792 -4.127 -13.722 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.247 -3.318 -13.368 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.446 -2.526 -14.418 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.893 -3.337 -12.709 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.636 -1.724 -13.415 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.911 -1.896 -11.665 1.00 0.00 H new ATOM 101 N GLY A 8 7.517 1.704 -9.624 1.00 0.00 N ATOM 102 CA GLY A 8 6.984 3.013 -9.285 1.00 0.00 C ATOM 103 C GLY A 8 5.529 2.909 -8.832 1.00 0.00 C ATOM 104 O GLY A 8 5.241 2.257 -7.832 1.00 0.00 O ATOM 0 H GLY A 8 8.288 1.415 -9.022 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.584 3.460 -8.493 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.054 3.673 -10.149 1.00 0.00 H new ATOM 108 N TRP A 9 4.618 3.549 -9.573 1.00 0.00 N ATOM 109 CA TRP A 9 3.190 3.522 -9.299 1.00 0.00 C ATOM 110 C TRP A 9 2.579 2.304 -9.993 1.00 0.00 C ATOM 111 O TRP A 9 2.296 2.343 -11.189 1.00 0.00 O ATOM 112 CB TRP A 9 2.565 4.842 -9.760 1.00 0.00 C ATOM 113 CG TRP A 9 1.115 5.030 -9.433 1.00 0.00 C ATOM 114 CD1 TRP A 9 0.121 5.178 -10.337 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.477 5.135 -8.123 1.00 0.00 C ATOM 116 NE1 TRP A 9 -1.078 5.389 -9.689 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.913 5.381 -8.318 1.00 0.00 C ATOM 118 CE3 TRP A 9 0.930 5.057 -6.788 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.806 5.547 -7.248 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.041 5.205 -5.707 1.00 0.00 C ATOM 121 CH2 TRP A 9 -1.322 5.458 -5.934 1.00 0.00 C ATOM 0 H TRP A 9 4.863 4.107 -10.391 1.00 0.00 H new ATOM 0 HA TRP A 9 2.993 3.427 -8.231 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.127 5.663 -9.314 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.687 4.921 -10.840 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.247 5.137 -11.409 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.971 5.532 -10.161 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.977 4.881 -6.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.852 5.741 -7.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.410 5.123 -4.695 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.996 5.584 -5.099 1.00 0.00 H new ATOM 132 N VAL A 10 2.400 1.218 -9.233 1.00 0.00 N ATOM 133 CA VAL A 10 1.937 -0.074 -9.716 1.00 0.00 C ATOM 134 C VAL A 10 0.446 -0.219 -9.413 1.00 0.00 C ATOM 135 O VAL A 10 0.013 0.029 -8.291 1.00 0.00 O ATOM 136 CB VAL A 10 2.752 -1.191 -9.039 1.00 0.00 C ATOM 137 CG1 VAL A 10 2.273 -2.581 -9.479 1.00 0.00 C ATOM 138 CG2 VAL A 10 4.240 -1.053 -9.383 1.00 0.00 C ATOM 0 H VAL A 10 2.582 1.222 -8.229 1.00 0.00 H new ATOM 0 HA VAL A 10 2.079 -0.149 -10.794 1.00 0.00 H new ATOM 0 HB VAL A 10 2.606 -1.089 -7.964 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.870 -3.346 -8.982 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.224 -2.707 -9.209 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.384 -2.679 -10.559 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.801 -1.850 -8.896 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.372 -1.123 -10.463 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.606 -0.087 -9.035 1.00 0.00 H new