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=-0.17) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 -1.293 1.718 -6.140 1.00 0.00 N ATOM 25 CA HIS A 3 -0.397 1.790 -4.997 1.00 0.00 C ATOM 26 C HIS A 3 1.032 2.011 -5.495 1.00 0.00 C ATOM 27 O HIS A 3 1.285 1.943 -6.695 1.00 0.00 O ATOM 28 CB HIS A 3 -0.508 0.483 -4.197 1.00 0.00 C ATOM 29 CG HIS A 3 -0.241 -0.751 -5.026 1.00 0.00 C ATOM 30 ND1 HIS A 3 -1.251 -1.365 -5.770 1.00 0.00 N ATOM 31 CD2 HIS A 3 0.931 -1.431 -5.230 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.645 -2.372 -6.403 1.00 0.00 C ATOM 33 NE2 HIS A 3 0.661 -2.460 -6.108 1.00 0.00 N ATOM 0 HA HIS A 3 -0.668 2.622 -4.347 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.197 0.513 -3.366 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.507 0.413 -3.766 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.889 -1.203 -4.786 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -1.152 -3.044 -7.080 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.323 -3.151 -6.463 1.00 0.00 H new ATOM 41 N PHE A 4 1.974 2.263 -4.580 1.00 0.00 N ATOM 42 CA PHE A 4 3.391 2.307 -4.916 1.00 0.00 C ATOM 43 C PHE A 4 3.987 0.913 -4.727 1.00 0.00 C ATOM 44 O PHE A 4 3.709 0.257 -3.725 1.00 0.00 O ATOM 45 CB PHE A 4 4.122 3.347 -4.063 1.00 0.00 C ATOM 46 CG PHE A 4 5.541 3.591 -4.542 1.00 0.00 C ATOM 47 CD1 PHE A 4 5.780 4.518 -5.573 1.00 0.00 C ATOM 48 CD2 PHE A 4 6.591 2.773 -4.083 1.00 0.00 C ATOM 49 CE1 PHE A 4 7.064 4.638 -6.131 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.870 2.880 -4.654 1.00 0.00 C ATOM 51 CZ PHE A 4 8.108 3.813 -5.678 1.00 0.00 C ATOM 0 H PHE A 4 1.773 2.440 -3.596 1.00 0.00 H new ATOM 0 HA PHE A 4 3.511 2.608 -5.957 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.568 4.285 -4.084 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.144 3.013 -3.026 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.975 5.139 -5.936 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.413 2.062 -3.290 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.249 5.365 -6.908 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.671 2.245 -4.306 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.092 3.896 -6.116 1.00 0.00 H new ATOM 61 N GLY A 5 4.801 0.465 -5.688 1.00 0.00 N ATOM 62 CA GLY A 5 5.419 -0.849 -5.678 1.00 0.00 C ATOM 63 C GLY A 5 6.734 -0.842 -6.462 1.00 0.00 C ATOM 64 O GLY A 5 7.276 0.226 -6.744 1.00 0.00 O ATOM 0 H GLY A 5 5.048 1.022 -6.506 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.606 -1.159 -4.650 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.736 -1.579 -6.112 1.00 0.00 H new ATOM 68 N PRO A 6 7.259 -2.032 -6.802 1.00 0.00 N ATOM 69 CA PRO A 6 8.537 -2.217 -7.479 1.00 0.00 C ATOM 70 C PRO A 6 8.707 -1.367 -8.741 1.00 0.00 C ATOM 71 O PRO A 6 9.750 -0.738 -8.913 1.00 0.00 O ATOM 72 CB PRO A 6 8.625 -3.717 -7.775 1.00 0.00 C ATOM 73 CG PRO A 6 7.833 -4.330 -6.623 1.00 0.00 C ATOM 74 CD PRO A 6 6.700 -3.323 -6.432 1.00 0.00 C ATOM 0 HA PRO A 6 9.352 -1.875 -6.842 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.190 -3.965 -8.743 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.657 -4.068 -7.789 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.457 -5.322 -6.871 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.439 -4.435 -5.723 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.843 -3.573 -7.058 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.350 -3.318 -5.400 1.00 0.00 H new ATOM 82 N LEU A 7 7.686 -1.327 -9.608 1.00 0.00 N ATOM 83 CA LEU A 7 7.718 -0.570 -10.855 1.00 0.00 C ATOM 84 C LEU A 7 6.984 0.754 -10.627 1.00 0.00 C ATOM 85 O LEU A 7 5.937 1.012 -11.218 1.00 0.00 O ATOM 86 CB LEU A 7 7.087 -1.383 -12.003 1.00 0.00 C ATOM 87 CG LEU A 7 7.935 -2.531 -12.583 1.00 0.00 C ATOM 88 CD1 LEU A 7 9.231 -2.031 -13.234 1.00 0.00 C ATOM 89 CD2 LEU A 7 8.251 -3.634 -11.569 1.00 0.00 C ATOM 0 H LEU A 7 6.809 -1.826 -9.457 1.00 0.00 H new ATOM 0 HA LEU A 7 8.748 -0.365 -11.148 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.146 -1.801 -11.647 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.844 -0.696 -12.814 1.00 0.00 H new ATOM 0 HG LEU A 7 7.305 -2.972 -13.356 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.792 -2.879 -13.627 1.00 0.00 H new ATOM 0 HD12 LEU A 7 8.989 -1.348 -14.048 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.834 -1.510 -12.490 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.851 -4.408 -12.048 1.00 0.00 H new ATOM 0 HD22 LEU A 7 8.807 -3.211 -10.732 1.00 0.00 H new ATOM 0 HD23 LEU A 7 7.321 -4.070 -11.204 1.00 0.00 H new ATOM 101 N GLY A 8 7.563 1.598 -9.764 1.00 0.00 N ATOM 102 CA GLY A 8 7.070 2.934 -9.473 1.00 0.00 C ATOM 103 C GLY A 8 5.649 2.880 -8.920 1.00 0.00 C ATOM 104 O GLY A 8 5.404 2.225 -7.911 1.00 0.00 O ATOM 0 H GLY A 8 8.405 1.358 -9.241 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.727 3.420 -8.752 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.089 3.539 -10.380 1.00 0.00 H new ATOM 108 N TRP A 9 4.709 3.550 -9.597 1.00 0.00 N ATOM 109 CA TRP A 9 3.297 3.490 -9.259 1.00 0.00 C ATOM 110 C TRP A 9 2.675 2.274 -9.946 1.00 0.00 C ATOM 111 O TRP A 9 2.478 2.280 -11.161 1.00 0.00 O ATOM 112 CB TRP A 9 2.607 4.797 -9.657 1.00 0.00 C ATOM 113 CG TRP A 9 1.199 4.920 -9.164 1.00 0.00 C ATOM 114 CD1 TRP A 9 0.086 4.871 -9.928 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.733 5.086 -7.791 1.00 0.00 C ATOM 116 NE1 TRP A 9 -1.034 5.013 -9.135 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.692 5.136 -7.803 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.369 5.203 -6.536 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.446 5.289 -6.629 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.622 5.351 -5.353 1.00 0.00 C ATOM 121 CH2 TRP A 9 -0.782 5.389 -5.396 1.00 0.00 C ATOM 0 H TRP A 9 4.915 4.149 -10.396 1.00 0.00 H new ATOM 0 HA TRP A 9 3.167 3.376 -8.183 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.189 5.634 -9.273 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.608 4.880 -10.744 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.075 4.740 -11.000 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.991 5.026 -9.487 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.447 5.178 -6.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.524 5.329 -6.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.132 5.436 -4.405 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.349 5.495 -4.483 1.00 0.00 H new ATOM 132 N VAL A 10 2.386 1.231 -9.163 1.00 0.00 N ATOM 133 CA VAL A 10 1.876 -0.048 -9.634 1.00 0.00 C ATOM 134 C VAL A 10 0.363 -0.087 -9.415 1.00 0.00 C ATOM 135 O VAL A 10 -0.108 0.122 -8.301 1.00 0.00 O ATOM 136 CB VAL A 10 2.593 -1.186 -8.884 1.00 0.00 C ATOM 137 CG1 VAL A 10 2.057 -2.558 -9.314 1.00 0.00 C ATOM 138 CG2 VAL A 10 4.104 -1.142 -9.152 1.00 0.00 C ATOM 0 H VAL A 10 2.507 1.261 -8.151 1.00 0.00 H new ATOM 0 HA VAL A 10 2.070 -0.176 -10.699 1.00 0.00 H new ATOM 0 HB VAL A 10 2.402 -1.043 -7.820 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.582 -3.341 -8.768 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.991 -2.616 -9.097 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.217 -2.692 -10.384 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.593 -1.954 -8.613 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.287 -1.253 -10.221 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.506 -0.187 -8.812 1.00 0.00 H new