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=-0.15) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 -1.165 1.628 -6.045 1.00 0.00 N ATOM 25 CA HIS A 3 -0.303 1.762 -4.882 1.00 0.00 C ATOM 26 C HIS A 3 1.136 1.899 -5.374 1.00 0.00 C ATOM 27 O HIS A 3 1.435 1.514 -6.502 1.00 0.00 O ATOM 28 CB HIS A 3 -0.452 0.517 -3.997 1.00 0.00 C ATOM 29 CG HIS A 3 -0.231 -0.771 -4.755 1.00 0.00 C ATOM 30 ND1 HIS A 3 -1.279 -1.413 -5.415 1.00 0.00 N ATOM 31 CD2 HIS A 3 0.928 -1.465 -4.984 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.710 -2.457 -6.022 1.00 0.00 C ATOM 33 NE2 HIS A 3 0.610 -2.535 -5.793 1.00 0.00 N ATOM 0 HA HIS A 3 -0.575 2.639 -4.294 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.260 0.575 -3.174 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.449 0.507 -3.557 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.908 -1.220 -4.602 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -1.254 -3.163 -6.632 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.251 -3.245 -6.147 1.00 0.00 H new ATOM 41 N PHE A 4 2.040 2.416 -4.536 1.00 0.00 N ATOM 42 CA PHE A 4 3.455 2.433 -4.878 1.00 0.00 C ATOM 43 C PHE A 4 4.040 1.038 -4.659 1.00 0.00 C ATOM 44 O PHE A 4 3.727 0.388 -3.662 1.00 0.00 O ATOM 45 CB PHE A 4 4.205 3.490 -4.064 1.00 0.00 C ATOM 46 CG PHE A 4 5.621 3.701 -4.563 1.00 0.00 C ATOM 47 CD1 PHE A 4 5.855 4.562 -5.652 1.00 0.00 C ATOM 48 CD2 PHE A 4 6.671 2.906 -4.066 1.00 0.00 C ATOM 49 CE1 PHE A 4 7.134 4.640 -6.229 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.946 2.971 -4.655 1.00 0.00 C ATOM 51 CZ PHE A 4 8.177 3.837 -5.737 1.00 0.00 C ATOM 0 H PHE A 4 1.816 2.822 -3.628 1.00 0.00 H new ATOM 0 HA PHE A 4 3.569 2.703 -5.928 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.662 4.434 -4.109 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.232 3.188 -3.017 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.049 5.164 -6.045 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.497 2.245 -3.230 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.315 5.317 -7.051 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.748 2.355 -4.276 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.156 3.886 -6.190 1.00 0.00 H new ATOM 61 N GLY A 5 4.882 0.580 -5.591 1.00 0.00 N ATOM 62 CA GLY A 5 5.490 -0.739 -5.547 1.00 0.00 C ATOM 63 C GLY A 5 6.779 -0.772 -6.371 1.00 0.00 C ATOM 64 O GLY A 5 7.324 0.282 -6.700 1.00 0.00 O ATOM 0 H GLY A 5 5.159 1.128 -6.405 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.707 -1.010 -4.514 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.789 -1.480 -5.931 1.00 0.00 H new ATOM 68 N PRO A 6 7.279 -1.977 -6.696 1.00 0.00 N ATOM 69 CA PRO A 6 8.528 -2.194 -7.415 1.00 0.00 C ATOM 70 C PRO A 6 8.648 -1.382 -8.706 1.00 0.00 C ATOM 71 O PRO A 6 9.686 -0.769 -8.948 1.00 0.00 O ATOM 72 CB PRO A 6 8.589 -3.701 -7.685 1.00 0.00 C ATOM 73 CG PRO A 6 7.818 -4.283 -6.503 1.00 0.00 C ATOM 74 CD PRO A 6 6.710 -3.252 -6.288 1.00 0.00 C ATOM 0 HA PRO A 6 9.370 -1.848 -6.815 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.127 -3.961 -8.638 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.616 -4.066 -7.718 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.415 -5.270 -6.728 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.449 -4.390 -5.621 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.828 -3.495 -6.880 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.396 -3.225 -5.245 1.00 0.00 H new ATOM 82 N LEU A 7 7.586 -1.364 -9.522 1.00 0.00 N ATOM 83 CA LEU A 7 7.577 -0.690 -10.814 1.00 0.00 C ATOM 84 C LEU A 7 6.896 0.670 -10.659 1.00 0.00 C ATOM 85 O LEU A 7 5.872 0.943 -11.284 1.00 0.00 O ATOM 86 CB LEU A 7 6.879 -1.574 -11.862 1.00 0.00 C ATOM 87 CG LEU A 7 7.492 -2.978 -12.005 1.00 0.00 C ATOM 88 CD1 LEU A 7 6.703 -3.764 -13.058 1.00 0.00 C ATOM 89 CD2 LEU A 7 8.970 -2.929 -12.411 1.00 0.00 C ATOM 0 H LEU A 7 6.704 -1.823 -9.296 1.00 0.00 H new ATOM 0 HA LEU A 7 8.595 -0.522 -11.164 1.00 0.00 H new ATOM 0 HB2 LEU A 7 5.827 -1.674 -11.595 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.917 -1.072 -12.829 1.00 0.00 H new ATOM 0 HG LEU A 7 7.435 -3.467 -11.032 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.132 -4.760 -13.165 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.662 -3.848 -12.745 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.753 -3.243 -14.014 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.357 -3.944 -12.499 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.067 -2.419 -13.370 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.538 -2.389 -11.653 1.00 0.00 H new ATOM 101 N GLY A 8 7.490 1.526 -9.817 1.00 0.00 N ATOM 102 CA GLY A 8 7.014 2.874 -9.555 1.00 0.00 C ATOM 103 C GLY A 8 5.602 2.844 -8.978 1.00 0.00 C ATOM 104 O GLY A 8 5.372 2.221 -7.943 1.00 0.00 O ATOM 0 H GLY A 8 8.332 1.288 -9.292 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.687 3.374 -8.858 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.023 3.454 -10.478 1.00 0.00 H new ATOM 108 N TRP A 9 4.655 3.496 -9.661 1.00 0.00 N ATOM 109 CA TRP A 9 3.247 3.458 -9.305 1.00 0.00 C ATOM 110 C TRP A 9 2.606 2.236 -9.965 1.00 0.00 C ATOM 111 O TRP A 9 2.443 2.200 -11.184 1.00 0.00 O ATOM 112 CB TRP A 9 2.567 4.765 -9.721 1.00 0.00 C ATOM 113 CG TRP A 9 1.166 4.927 -9.216 1.00 0.00 C ATOM 114 CD1 TRP A 9 0.050 4.958 -9.976 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.713 5.079 -7.837 1.00 0.00 C ATOM 116 NE1 TRP A 9 -1.059 5.134 -9.175 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.707 5.207 -7.841 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.357 5.131 -6.581 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.449 5.371 -6.661 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.622 5.294 -5.392 1.00 0.00 C ATOM 121 CH2 TRP A 9 -0.778 5.405 -5.429 1.00 0.00 C ATOM 0 H TRP A 9 4.854 4.068 -10.482 1.00 0.00 H new ATOM 0 HA TRP A 9 3.126 3.366 -8.226 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.167 5.601 -9.363 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.556 4.823 -10.809 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.029 4.860 -11.051 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.016 5.202 -9.523 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.432 5.044 -6.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.524 5.470 -6.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.138 5.334 -4.444 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.337 5.516 -4.511 1.00 0.00 H new ATOM 132 N VAL A 10 2.262 1.235 -9.151 1.00 0.00 N ATOM 133 CA VAL A 10 1.765 -0.060 -9.584 1.00 0.00 C ATOM 134 C VAL A 10 0.241 -0.072 -9.457 1.00 0.00 C ATOM 135 O VAL A 10 -0.291 0.002 -8.351 1.00 0.00 O ATOM 136 CB VAL A 10 2.419 -1.164 -8.731 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.878 -2.550 -9.106 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.942 -1.160 -8.923 1.00 0.00 C ATOM 0 H VAL A 10 2.327 1.314 -8.136 1.00 0.00 H new ATOM 0 HA VAL A 10 2.022 -0.246 -10.627 1.00 0.00 H new ATOM 0 HB VAL A 10 2.176 -0.956 -7.689 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.358 -3.308 -8.487 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.801 -2.577 -8.942 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.090 -2.751 -10.156 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.388 -1.946 -8.313 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.177 -1.338 -9.972 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.344 -0.193 -8.620 1.00 0.00 H new