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= -0.0282 X(o=-0.028,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 -1.202 1.369 -6.051 1.00 0.00 N ATOM 25 CA HIS A 3 -0.378 1.313 -4.852 1.00 0.00 C ATOM 26 C HIS A 3 1.085 1.458 -5.269 1.00 0.00 C ATOM 27 O HIS A 3 1.459 1.039 -6.362 1.00 0.00 O ATOM 28 CB HIS A 3 -0.615 -0.014 -4.117 1.00 0.00 C ATOM 29 CG HIS A 3 -0.250 -1.233 -4.927 1.00 0.00 C ATOM 30 ND1 HIS A 3 -1.175 -1.857 -5.765 1.00 0.00 N ATOM 31 CD2 HIS A 3 0.952 -1.882 -5.033 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.485 -2.833 -6.364 1.00 0.00 C ATOM 33 NE2 HIS A 3 0.792 -2.893 -5.957 1.00 0.00 N ATOM 0 HA HIS A 3 -0.640 2.121 -4.169 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -0.035 -0.016 -3.194 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.666 -0.079 -3.834 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.857 -1.646 -4.493 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.910 -3.502 -7.097 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.503 -3.555 -6.269 1.00 0.00 H new ATOM 41 N PHE A 4 1.926 2.044 -4.411 1.00 0.00 N ATOM 42 CA PHE A 4 3.342 2.154 -4.726 1.00 0.00 C ATOM 43 C PHE A 4 4.001 0.780 -4.589 1.00 0.00 C ATOM 44 O PHE A 4 3.723 0.053 -3.636 1.00 0.00 O ATOM 45 CB PHE A 4 4.028 3.204 -3.849 1.00 0.00 C ATOM 46 CG PHE A 4 5.383 3.603 -4.399 1.00 0.00 C ATOM 47 CD1 PHE A 4 5.461 4.585 -5.405 1.00 0.00 C ATOM 48 CD2 PHE A 4 6.532 2.868 -4.051 1.00 0.00 C ATOM 49 CE1 PHE A 4 6.685 4.846 -6.043 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.753 3.119 -4.701 1.00 0.00 C ATOM 51 CZ PHE A 4 7.830 4.110 -5.695 1.00 0.00 C ATOM 0 H PHE A 4 1.653 2.440 -3.512 1.00 0.00 H new ATOM 0 HA PHE A 4 3.453 2.491 -5.757 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.392 4.086 -3.775 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.147 2.811 -2.839 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.578 5.139 -5.687 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.475 2.110 -3.284 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.746 5.613 -6.801 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.632 2.550 -4.437 1.00 0.00 H new ATOM 0 HZ PHE A 4 8.769 4.306 -6.191 1.00 0.00 H new ATOM 61 N GLY A 5 4.858 0.424 -5.550 1.00 0.00 N ATOM 62 CA GLY A 5 5.519 -0.867 -5.616 1.00 0.00 C ATOM 63 C GLY A 5 6.807 -0.771 -6.438 1.00 0.00 C ATOM 64 O GLY A 5 7.294 0.331 -6.688 1.00 0.00 O ATOM 0 H GLY A 5 5.112 1.045 -6.318 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.749 -1.216 -4.609 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.850 -1.602 -6.063 1.00 0.00 H new ATOM 68 N PRO A 6 7.368 -1.921 -6.851 1.00 0.00 N ATOM 69 CA PRO A 6 8.626 -2.018 -7.581 1.00 0.00 C ATOM 70 C PRO A 6 8.698 -1.103 -8.806 1.00 0.00 C ATOM 71 O PRO A 6 9.686 -0.392 -8.979 1.00 0.00 O ATOM 72 CB PRO A 6 8.766 -3.494 -7.963 1.00 0.00 C ATOM 73 CG PRO A 6 8.026 -4.203 -6.831 1.00 0.00 C ATOM 74 CD PRO A 6 6.867 -3.251 -6.542 1.00 0.00 C ATOM 0 HA PRO A 6 9.451 -1.677 -6.956 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.319 -3.705 -8.934 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.810 -3.801 -8.019 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.674 -5.190 -7.132 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.662 -4.344 -5.957 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.998 -3.494 -7.153 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.553 -3.320 -5.500 1.00 0.00 H new ATOM 82 N LEU A 7 7.651 -1.110 -9.640 1.00 0.00 N ATOM 83 CA LEU A 7 7.601 -0.340 -10.876 1.00 0.00 C ATOM 84 C LEU A 7 6.801 0.940 -10.632 1.00 0.00 C ATOM 85 O LEU A 7 5.768 1.172 -11.259 1.00 0.00 O ATOM 86 CB LEU A 7 7.003 -1.196 -12.004 1.00 0.00 C ATOM 87 CG LEU A 7 7.746 -2.521 -12.246 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.049 -3.287 -13.376 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.219 -2.304 -12.615 1.00 0.00 C ATOM 0 H LEU A 7 6.808 -1.659 -9.468 1.00 0.00 H new ATOM 0 HA LEU A 7 8.606 -0.056 -11.190 1.00 0.00 H new ATOM 0 HB2 LEU A 7 5.961 -1.413 -11.768 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.006 -0.616 -12.927 1.00 0.00 H new ATOM 0 HG LEU A 7 7.720 -3.091 -11.317 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.570 -4.228 -13.553 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.016 -3.492 -13.094 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.064 -2.687 -14.286 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.700 -3.269 -12.776 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.282 -1.711 -13.527 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.723 -1.778 -11.805 1.00 0.00 H new ATOM 101 N GLY A 8 7.302 1.776 -9.713 1.00 0.00 N ATOM 102 CA GLY A 8 6.710 3.057 -9.369 1.00 0.00 C ATOM 103 C GLY A 8 5.301 2.868 -8.812 1.00 0.00 C ATOM 104 O GLY A 8 5.124 2.201 -7.796 1.00 0.00 O ATOM 0 H GLY A 8 8.148 1.568 -9.182 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.333 3.565 -8.632 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.675 3.696 -10.251 1.00 0.00 H new ATOM 108 N TRP A 9 4.302 3.439 -9.492 1.00 0.00 N ATOM 109 CA TRP A 9 2.897 3.287 -9.149 1.00 0.00 C ATOM 110 C TRP A 9 2.326 2.071 -9.874 1.00 0.00 C ATOM 111 O TRP A 9 2.077 2.119 -11.077 1.00 0.00 O ATOM 112 CB TRP A 9 2.150 4.580 -9.486 1.00 0.00 C ATOM 113 CG TRP A 9 2.424 5.690 -8.520 1.00 0.00 C ATOM 114 CD1 TRP A 9 3.170 6.791 -8.759 1.00 0.00 C ATOM 115 CD2 TRP A 9 2.006 5.787 -7.127 1.00 0.00 C ATOM 116 NE1 TRP A 9 3.239 7.566 -7.619 1.00 0.00 N ATOM 117 CE2 TRP A 9 2.541 6.988 -6.578 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.236 4.973 -6.268 1.00 0.00 C ATOM 119 CZ2 TRP A 9 2.323 7.362 -5.243 1.00 0.00 C ATOM 120 CZ3 TRP A 9 1.005 5.342 -4.930 1.00 0.00 C ATOM 121 CH2 TRP A 9 1.551 6.531 -4.416 1.00 0.00 C ATOM 0 H TRP A 9 4.457 4.029 -10.310 1.00 0.00 H new ATOM 0 HA TRP A 9 2.777 3.112 -8.080 1.00 0.00 H new ATOM 0 HB2 TRP A 9 2.430 4.903 -10.489 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.079 4.379 -9.504 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.642 7.029 -9.701 1.00 0.00 H new ATOM 0 HE1 TRP A 9 3.741 8.452 -7.554 1.00 0.00 H new ATOM 0 HE3 TRP A 9 0.817 4.051 -6.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.744 8.278 -4.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.405 4.708 -4.294 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.377 6.805 -3.386 1.00 0.00 H new ATOM 132 N VAL A 10 2.131 0.983 -9.122 1.00 0.00 N ATOM 133 CA VAL A 10 1.674 -0.306 -9.612 1.00 0.00 C ATOM 134 C VAL A 10 0.177 -0.440 -9.326 1.00 0.00 C ATOM 135 O VAL A 10 -0.237 -0.387 -8.171 1.00 0.00 O ATOM 136 CB VAL A 10 2.481 -1.420 -8.919 1.00 0.00 C ATOM 137 CG1 VAL A 10 2.032 -2.807 -9.400 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.982 -1.259 -9.196 1.00 0.00 C ATOM 0 H VAL A 10 2.296 0.984 -8.115 1.00 0.00 H new ATOM 0 HA VAL A 10 1.829 -0.390 -10.688 1.00 0.00 H new ATOM 0 HB VAL A 10 2.298 -1.334 -7.848 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.618 -3.575 -8.895 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.976 -2.947 -9.171 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.183 -2.885 -10.477 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.532 -2.057 -8.697 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.162 -1.312 -10.270 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.320 -0.294 -8.819 1.00 0.00 H new