USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 89 hydrogens (2 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 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.0801 K(o=-0.08,f=-0.73) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.280 4.042 -9.173 1.00 0.00 N ATOM 2 CA SER A 1 -5.868 4.015 -7.759 1.00 0.00 C ATOM 3 C SER A 1 -4.772 2.974 -7.528 1.00 0.00 C ATOM 4 O SER A 1 -5.016 1.924 -6.935 1.00 0.00 O ATOM 5 CB SER A 1 -7.075 3.779 -6.841 1.00 0.00 C ATOM 6 OG SER A 1 -8.034 4.799 -7.023 1.00 0.00 O ATOM 0 H1 SER A 1 -7.025 4.756 -9.304 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.462 4.282 -9.769 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.645 3.107 -9.446 1.00 0.00 H new ATOM 0 HA SER A 1 -5.451 4.990 -7.507 1.00 0.00 H new ATOM 0 HB2 SER A 1 -7.521 2.808 -7.057 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.751 3.756 -5.801 1.00 0.00 H new ATOM 0 HG SER A 1 -8.800 4.637 -6.434 1.00 0.00 H new ATOM 14 N CYS A 2 -3.561 3.273 -8.010 1.00 0.00 N ATOM 15 CA CYS A 2 -2.416 2.382 -7.905 1.00 0.00 C ATOM 16 C CYS A 2 -1.793 2.477 -6.512 1.00 0.00 C ATOM 17 O CYS A 2 -1.824 3.535 -5.885 1.00 0.00 O ATOM 18 CB CYS A 2 -1.376 2.752 -8.969 1.00 0.00 C ATOM 19 SG CYS A 2 -1.896 2.710 -10.711 1.00 0.00 S ATOM 0 H CYS A 2 -3.353 4.150 -8.487 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.750 1.357 -8.067 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.016 3.757 -8.751 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.527 2.078 -8.856 1.00 0.00 H new 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 H HIS A 3 -1.290 0.466 -6.518 1.00 0.00 H new 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 ATOM 148 N CYS A 11 -0.629 -0.642 -10.373 1.00 0.00 N ATOM 149 CA CYS A 11 -2.046 -0.965 -10.255 1.00 0.00 C ATOM 150 C CYS A 11 -2.229 -2.476 -10.425 1.00 0.00 C ATOM 151 O CYS A 11 -1.347 -3.164 -10.937 1.00 0.00 O ATOM 152 CB CYS A 11 -2.858 -0.194 -11.307 1.00 0.00 C ATOM 153 SG CYS A 11 -3.491 1.439 -10.828 1.00 0.00 S ATOM 0 H CYS A 11 -0.306 -0.584 -11.339 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.410 -0.669 -9.271 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.233 -0.069 -12.192 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.706 -0.813 -11.600 1.00 0.00 H new ATOM 158 N LYS A 12 -3.384 -2.983 -9.979 1.00 0.00 N ATOM 159 CA LYS A 12 -3.753 -4.390 -10.048 1.00 0.00 C ATOM 160 C LYS A 12 -5.273 -4.516 -10.170 1.00 0.00 C ATOM 161 O LYS A 12 -6.006 -3.566 -9.901 1.00 0.00 O ATOM 162 CB LYS A 12 -3.214 -5.141 -8.820 1.00 0.00 C ATOM 163 CG LYS A 12 -3.735 -4.569 -7.493 1.00 0.00 C ATOM 164 CD LYS A 12 -3.213 -5.398 -6.315 1.00 0.00 C ATOM 165 CE LYS A 12 -3.654 -4.774 -4.988 1.00 0.00 C ATOM 166 NZ LYS A 12 -3.142 -5.540 -3.840 1.00 0.00 N ATOM 0 H LYS A 12 -4.105 -2.404 -9.549 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.305 -4.845 -10.931 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.494 -6.192 -8.892 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.125 -5.100 -8.825 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.416 -3.532 -7.386 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.825 -4.569 -7.492 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.587 -6.419 -6.386 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.125 -5.454 -6.355 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.296 -3.746 -4.931 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.743 -4.736 -4.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.457 -5.093 -2.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.504 -6.514 -3.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.103 -5.555 -3.869 1.00 0.00 H new HETATM 180 N NH2 A 13 -5.752 -5.693 -10.576 1.00 0.00 N TER 183 NH2 A 13