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 X(o=0,f=-0.14) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -7.260 0.707 -5.680 1.00 0.00 N ATOM 2 CA SER A 1 -7.142 0.792 -7.147 1.00 0.00 C ATOM 3 C SER A 1 -5.688 0.702 -7.604 1.00 0.00 C ATOM 4 O SER A 1 -5.346 -0.168 -8.404 1.00 0.00 O ATOM 5 CB SER A 1 -7.807 2.067 -7.678 1.00 0.00 C ATOM 6 OG SER A 1 -9.163 2.105 -7.286 1.00 0.00 O ATOM 0 H1 SER A 1 -8.262 0.772 -5.408 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.870 -0.200 -5.352 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.731 1.489 -5.243 1.00 0.00 H new ATOM 0 HA SER A 1 -7.668 -0.066 -7.566 1.00 0.00 H new ATOM 0 HB2 SER A 1 -7.285 2.945 -7.297 1.00 0.00 H new ATOM 0 HB3 SER A 1 -7.733 2.100 -8.765 1.00 0.00 H new ATOM 0 HG SER A 1 -9.580 2.924 -7.628 1.00 0.00 H new ATOM 14 N CYS A 2 -4.837 1.601 -7.092 1.00 0.00 N ATOM 15 CA CYS A 2 -3.408 1.610 -7.364 1.00 0.00 C ATOM 16 C CYS A 2 -2.631 1.940 -6.090 1.00 0.00 C ATOM 17 O CYS A 2 -3.212 2.343 -5.083 1.00 0.00 O ATOM 18 CB CYS A 2 -3.075 2.595 -8.495 1.00 0.00 C ATOM 19 SG CYS A 2 -4.017 2.436 -10.041 1.00 0.00 S ATOM 0 H CYS A 2 -5.135 2.351 -6.468 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.108 0.616 -7.696 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.218 3.606 -8.115 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.016 2.491 -8.733 1.00 0.00 H new ATOM 24 N HIS A 3 -1.312 1.738 -6.145 1.00 0.00 N ATOM 25 CA HIS A 3 -0.416 1.774 -5.000 1.00 0.00 C ATOM 26 C HIS A 3 1.016 1.995 -5.487 1.00 0.00 C ATOM 27 O HIS A 3 1.281 1.939 -6.686 1.00 0.00 O ATOM 28 CB HIS A 3 -0.537 0.440 -4.245 1.00 0.00 C ATOM 29 CG HIS A 3 -0.354 -0.767 -5.136 1.00 0.00 C ATOM 30 ND1 HIS A 3 -1.430 -1.343 -5.814 1.00 0.00 N ATOM 31 CD2 HIS A 3 0.791 -1.440 -5.474 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.889 -2.324 -6.542 1.00 0.00 C ATOM 33 NE2 HIS A 3 0.437 -2.428 -6.368 1.00 0.00 N ATOM 0 H HIS A 3 -0.828 1.539 -7.020 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.680 2.591 -4.328 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.207 0.412 -3.449 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.516 0.387 -3.769 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.786 -1.235 -5.108 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -1.458 -2.964 -7.200 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.060 -3.104 -6.810 1.00 0.00 H new ATOM 41 N PHE A 4 1.952 2.228 -4.559 1.00 0.00 N ATOM 42 CA PHE A 4 3.371 2.250 -4.883 1.00 0.00 C ATOM 43 C PHE A 4 3.928 0.832 -4.772 1.00 0.00 C ATOM 44 O PHE A 4 3.576 0.100 -3.848 1.00 0.00 O ATOM 45 CB PHE A 4 4.126 3.220 -3.971 1.00 0.00 C ATOM 46 CG PHE A 4 5.567 3.410 -4.403 1.00 0.00 C ATOM 47 CD1 PHE A 4 5.863 4.269 -5.478 1.00 0.00 C ATOM 48 CD2 PHE A 4 6.581 2.599 -3.859 1.00 0.00 C ATOM 49 CE1 PHE A 4 7.169 4.332 -5.993 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.885 2.654 -4.382 1.00 0.00 C ATOM 51 CZ PHE A 4 8.178 3.518 -5.450 1.00 0.00 C ATOM 0 H PHE A 4 1.744 2.404 -3.576 1.00 0.00 H new ATOM 0 HA PHE A 4 3.505 2.605 -5.905 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.619 4.185 -3.971 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.102 2.847 -2.947 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.084 4.881 -5.908 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.357 1.933 -3.039 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.397 5.006 -6.806 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.662 2.032 -3.962 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.179 3.557 -5.854 1.00 0.00 H new ATOM 61 N GLY A 5 4.790 0.449 -5.718 1.00 0.00 N ATOM 62 CA GLY A 5 5.369 -0.879 -5.814 1.00 0.00 C ATOM 63 C GLY A 5 6.761 -0.810 -6.448 1.00 0.00 C ATOM 64 O GLY A 5 7.324 0.277 -6.580 1.00 0.00 O ATOM 0 H GLY A 5 5.108 1.078 -6.455 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.436 -1.326 -4.822 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.722 -1.522 -6.411 1.00 0.00 H new ATOM 68 N PRO A 6 7.337 -1.961 -6.831 1.00 0.00 N ATOM 69 CA PRO A 6 8.695 -2.045 -7.350 1.00 0.00 C ATOM 70 C PRO A 6 8.850 -1.330 -8.696 1.00 0.00 C ATOM 71 O PRO A 6 9.897 -0.733 -8.942 1.00 0.00 O ATOM 72 CB PRO A 6 9.016 -3.541 -7.432 1.00 0.00 C ATOM 73 CG PRO A 6 7.644 -4.202 -7.547 1.00 0.00 C ATOM 74 CD PRO A 6 6.745 -3.284 -6.722 1.00 0.00 C ATOM 0 HA PRO A 6 9.401 -1.532 -6.697 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.643 -3.769 -8.294 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.553 -3.884 -6.547 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.313 -4.265 -8.584 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.652 -5.218 -7.153 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.724 -3.290 -7.102 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.700 -3.609 -5.683 1.00 0.00 H new ATOM 82 N LEU A 7 7.812 -1.347 -9.545 1.00 0.00 N ATOM 83 CA LEU A 7 7.808 -0.642 -10.821 1.00 0.00 C ATOM 84 C LEU A 7 7.051 0.676 -10.636 1.00 0.00 C ATOM 85 O LEU A 7 6.013 0.906 -11.256 1.00 0.00 O ATOM 86 CB LEU A 7 7.181 -1.510 -11.929 1.00 0.00 C ATOM 87 CG LEU A 7 8.001 -2.723 -12.410 1.00 0.00 C ATOM 88 CD1 LEU A 7 9.405 -2.335 -12.888 1.00 0.00 C ATOM 89 CD2 LEU A 7 8.088 -3.852 -11.379 1.00 0.00 C ATOM 0 H LEU A 7 6.948 -1.856 -9.358 1.00 0.00 H new ATOM 0 HA LEU A 7 8.830 -0.430 -11.136 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.217 -1.872 -11.572 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.983 -0.871 -12.790 1.00 0.00 H new ATOM 0 HG LEU A 7 7.443 -3.107 -13.264 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.938 -3.228 -13.215 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.326 -1.635 -13.720 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.951 -1.866 -12.070 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.680 -4.672 -11.786 1.00 0.00 H new ATOM 0 HD22 LEU A 7 8.561 -3.479 -10.470 1.00 0.00 H new ATOM 0 HD23 LEU A 7 7.085 -4.210 -11.145 1.00 0.00 H new ATOM 101 N GLY A 8 7.597 1.549 -9.780 1.00 0.00 N ATOM 102 CA GLY A 8 7.069 2.881 -9.530 1.00 0.00 C ATOM 103 C GLY A 8 5.652 2.808 -8.967 1.00 0.00 C ATOM 104 O GLY A 8 5.408 2.088 -8.003 1.00 0.00 O ATOM 0 H GLY A 8 8.433 1.338 -9.236 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.717 3.408 -8.829 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.068 3.456 -10.456 1.00 0.00 H new ATOM 108 N TRP A 9 4.716 3.539 -9.583 1.00 0.00 N ATOM 109 CA TRP A 9 3.309 3.486 -9.223 1.00 0.00 C ATOM 110 C TRP A 9 2.655 2.310 -9.950 1.00 0.00 C ATOM 111 O TRP A 9 2.435 2.374 -11.158 1.00 0.00 O ATOM 112 CB TRP A 9 2.635 4.819 -9.556 1.00 0.00 C ATOM 113 CG TRP A 9 1.231 4.938 -9.053 1.00 0.00 C ATOM 114 CD1 TRP A 9 0.113 4.897 -9.811 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.773 5.092 -7.677 1.00 0.00 C ATOM 116 NE1 TRP A 9 -1.002 5.031 -9.010 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.651 5.141 -7.679 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.417 5.199 -6.424 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.398 5.280 -6.499 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.677 5.337 -5.235 1.00 0.00 C ATOM 121 CH2 TRP A 9 -0.727 5.373 -5.270 1.00 0.00 C ATOM 0 H TRP A 9 4.922 4.183 -10.346 1.00 0.00 H new ATOM 0 HA TRP A 9 3.195 3.328 -8.151 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.230 5.629 -9.135 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.634 4.953 -10.638 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.095 4.777 -10.884 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.961 5.047 -9.356 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.496 5.174 -6.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.477 5.315 -6.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.192 5.416 -4.289 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.289 5.472 -4.353 1.00 0.00 H new ATOM 132 N VAL A 10 2.363 1.236 -9.209 1.00 0.00 N ATOM 133 CA VAL A 10 1.811 -0.005 -9.732 1.00 0.00 C ATOM 134 C VAL A 10 0.304 -0.022 -9.473 1.00 0.00 C ATOM 135 O VAL A 10 -0.134 0.235 -8.354 1.00 0.00 O ATOM 136 CB VAL A 10 2.516 -1.199 -9.063 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.933 -2.534 -9.549 1.00 0.00 C ATOM 138 CG2 VAL A 10 4.019 -1.180 -9.371 1.00 0.00 C ATOM 0 H VAL A 10 2.511 1.212 -8.200 1.00 0.00 H new ATOM 0 HA VAL A 10 1.976 -0.079 -10.807 1.00 0.00 H new ATOM 0 HB VAL A 10 2.356 -1.107 -7.989 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.452 -3.358 -9.058 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.871 -2.577 -9.306 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.062 -2.616 -10.628 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.500 -2.032 -8.890 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.170 -1.239 -10.449 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.456 -0.255 -8.994 1.00 0.00 H new ATOM 148 N CYS A 11 -0.487 -0.349 -10.501 1.00 0.00 N ATOM 149 CA CYS A 11 -1.935 -0.457 -10.392 1.00 0.00 C ATOM 150 C CYS A 11 -2.346 -1.920 -10.243 1.00 0.00 C ATOM 151 O CYS A 11 -1.695 -2.814 -10.782 1.00 0.00 O ATOM 152 CB CYS A 11 -2.612 0.214 -11.588 1.00 0.00 C ATOM 153 SG CYS A 11 -2.643 2.025 -11.502 1.00 0.00 S ATOM 0 H CYS A 11 -0.132 -0.546 -11.436 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.268 0.068 -9.497 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.096 -0.087 -12.500 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.636 -0.153 -11.665 1.00 0.00 H new ATOM 158 N LYS A 12 -3.420 -2.151 -9.479 1.00 0.00 N ATOM 159 CA LYS A 12 -3.891 -3.476 -9.107 1.00 0.00 C ATOM 160 C LYS A 12 -4.741 -4.059 -10.241 1.00 0.00 C ATOM 161 O LYS A 12 -5.956 -4.199 -10.121 1.00 0.00 O ATOM 162 CB LYS A 12 -4.645 -3.367 -7.772 1.00 0.00 C ATOM 163 CG LYS A 12 -4.881 -4.739 -7.126 1.00 0.00 C ATOM 164 CD LYS A 12 -5.720 -4.638 -5.845 1.00 0.00 C ATOM 165 CE LYS A 12 -5.018 -3.842 -4.739 1.00 0.00 C ATOM 166 NZ LYS A 12 -5.780 -3.892 -3.480 1.00 0.00 N ATOM 0 H LYS A 12 -3.994 -1.399 -9.097 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.061 -4.168 -8.961 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.078 -2.737 -7.087 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.604 -2.875 -7.937 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.385 -5.393 -7.838 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.921 -5.200 -6.894 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.674 -4.165 -6.077 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.941 -5.641 -5.480 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.018 -4.244 -4.578 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.898 -2.805 -5.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.281 -3.345 -2.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.726 -3.487 -3.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.872 -4.880 -3.169 1.00 0.00 H new HETATM 180 N NH2 A 13 -4.094 -4.399 -11.357 1.00 0.00 N TER 183 NH2 A 13