USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 54 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 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -129:sc= 0.0124 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0.0095 X(o=0.0095,f=-0.076) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 11.203 11.131 1.660 1.00 0.00 N ATOM 19 CA CYS A 2 12.513 11.354 2.318 1.00 0.00 C ATOM 20 C CYS A 2 13.297 10.018 2.535 1.00 0.00 C ATOM 21 O CYS A 2 13.253 9.407 3.609 1.00 0.00 O ATOM 22 CB CYS A 2 12.118 12.124 3.598 1.00 0.00 C ATOM 23 SG CYS A 2 13.580 12.614 4.527 1.00 0.00 S ATOM 0 HA CYS A 2 13.231 11.924 1.729 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.538 13.008 3.332 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.478 11.499 4.221 1.00 0.00 H new ATOM 0 HG CYS A 2 13.219 13.260 5.595 1.00 0.00 H new ATOM 28 N CYS A 3 14.001 9.551 1.489 1.00 0.00 N ATOM 29 CA CYS A 3 14.576 8.181 1.455 1.00 0.00 C ATOM 30 C CYS A 3 15.929 7.967 2.219 1.00 0.00 C ATOM 31 O CYS A 3 15.968 7.235 3.212 1.00 0.00 O ATOM 32 CB CYS A 3 14.578 7.739 -0.027 1.00 0.00 C ATOM 33 SG CYS A 3 15.813 8.599 -1.033 1.00 0.00 S ATOM 0 H CYS A 3 14.190 10.099 0.650 1.00 0.00 H new ATOM 0 HA CYS A 3 13.945 7.520 2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.762 6.666 -0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.589 7.913 -0.452 1.00 0.00 H new ATOM 38 N GLY A 4 17.033 8.589 1.789 1.00 0.00 N ATOM 39 CA GLY A 4 18.406 8.255 2.277 1.00 0.00 C ATOM 40 C GLY A 4 19.532 8.543 1.260 1.00 0.00 C ATOM 41 O GLY A 4 20.467 9.293 1.547 1.00 0.00 O ATOM 0 H GLY A 4 17.016 9.337 1.096 1.00 0.00 H new ATOM 0 HA2 GLY A 4 18.602 8.821 3.188 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.436 7.199 2.545 1.00 0.00 H new ATOM 45 N TYR A 5 19.437 7.948 0.065 1.00 0.00 N ATOM 46 CA TYR A 5 20.235 8.366 -1.124 1.00 0.00 C ATOM 47 C TYR A 5 19.958 9.825 -1.627 1.00 0.00 C ATOM 48 O TYR A 5 18.823 10.311 -1.607 1.00 0.00 O ATOM 49 CB TYR A 5 20.064 7.312 -2.259 1.00 0.00 C ATOM 50 CG TYR A 5 18.641 7.000 -2.758 1.00 0.00 C ATOM 51 CD1 TYR A 5 18.039 7.761 -3.765 1.00 0.00 C ATOM 52 CD2 TYR A 5 17.931 5.946 -2.177 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.740 7.468 -4.180 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.639 5.654 -2.599 1.00 0.00 C ATOM 55 CZ TYR A 5 16.045 6.410 -3.601 1.00 0.00 C ATOM 56 OH TYR A 5 14.780 6.101 -4.018 1.00 0.00 O ATOM 0 H TYR A 5 18.811 7.164 -0.118 1.00 0.00 H new ATOM 0 HA TYR A 5 21.277 8.399 -0.804 1.00 0.00 H new ATOM 0 HB2 TYR A 5 20.650 7.647 -3.115 1.00 0.00 H new ATOM 0 HB3 TYR A 5 20.508 6.378 -1.915 1.00 0.00 H new ATOM 0 HD1 TYR A 5 18.580 8.576 -4.222 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.388 5.356 -1.397 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.273 8.063 -4.951 1.00 0.00 H new ATOM 0 HE2 TYR A 5 16.096 4.837 -2.147 1.00 0.00 H new ATOM 0 HH TYR A 5 14.445 5.335 -3.507 1.00 0.00 H new ATOM 66 N LYS A 6 21.000 10.509 -2.121 1.00 0.00 N ATOM 67 CA LYS A 6 20.928 11.963 -2.475 1.00 0.00 C ATOM 68 C LYS A 6 20.309 12.348 -3.872 1.00 0.00 C ATOM 69 O LYS A 6 20.644 13.374 -4.474 1.00 0.00 O ATOM 70 CB LYS A 6 22.346 12.551 -2.223 1.00 0.00 C ATOM 71 CG LYS A 6 22.880 12.567 -0.766 1.00 0.00 C ATOM 72 CD LYS A 6 22.162 13.554 0.179 1.00 0.00 C ATOM 73 CE LYS A 6 21.043 12.914 1.014 1.00 0.00 C ATOM 74 NZ LYS A 6 20.305 13.970 1.734 1.00 0.00 N ATOM 0 H LYS A 6 21.914 10.090 -2.291 1.00 0.00 H new ATOM 0 HA LYS A 6 20.179 12.423 -1.830 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.054 11.988 -2.832 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.353 13.577 -2.592 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.794 11.562 -0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.942 12.813 -0.786 1.00 0.00 H new ATOM 0 HD2 LYS A 6 22.896 13.997 0.852 1.00 0.00 H new ATOM 0 HD3 LYS A 6 21.741 14.367 -0.413 1.00 0.00 H new ATOM 0 HE2 LYS A 6 20.365 12.357 0.368 1.00 0.00 H new ATOM 0 HE3 LYS A 6 21.465 12.202 1.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.242 13.723 2.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 20.805 14.876 1.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 19.347 14.056 1.338 1.00 0.00 H new ATOM 87 N LEU A 7 19.270 11.623 -4.303 1.00 0.00 N ATOM 88 CA LEU A 7 18.073 12.248 -4.943 1.00 0.00 C ATOM 89 C LEU A 7 17.069 12.925 -3.930 1.00 0.00 C ATOM 90 O LEU A 7 16.419 13.909 -4.295 1.00 0.00 O ATOM 91 CB LEU A 7 17.348 11.186 -5.822 1.00 0.00 C ATOM 92 CG LEU A 7 18.141 10.530 -6.985 1.00 0.00 C ATOM 93 CD1 LEU A 7 17.267 9.500 -7.717 1.00 0.00 C ATOM 94 CD2 LEU A 7 18.656 11.566 -7.995 1.00 0.00 C ATOM 0 H LEU A 7 19.220 10.607 -4.227 1.00 0.00 H new ATOM 0 HA LEU A 7 18.440 13.068 -5.561 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.002 10.389 -5.164 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.461 11.655 -6.247 1.00 0.00 H new ATOM 0 HG LEU A 7 19.004 10.035 -6.538 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.838 9.050 -8.529 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.957 8.724 -7.018 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.385 9.995 -8.124 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.204 11.059 -8.789 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.812 12.106 -8.424 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.318 12.269 -7.489 1.00 0.00 H new ATOM 106 N CYS A 8 16.940 12.426 -2.685 1.00 0.00 N ATOM 107 CA CYS A 8 15.990 12.942 -1.672 1.00 0.00 C ATOM 108 C CYS A 8 16.579 14.138 -0.847 1.00 0.00 C ATOM 109 O CYS A 8 17.384 13.947 0.071 1.00 0.00 O ATOM 110 CB CYS A 8 15.653 11.723 -0.783 1.00 0.00 C ATOM 111 SG CYS A 8 15.112 10.318 -1.778 1.00 0.00 S ATOM 0 H CYS A 8 17.499 11.643 -2.347 1.00 0.00 H new ATOM 0 HA CYS A 8 15.098 13.360 -2.138 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.530 11.442 -0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.870 11.992 -0.074 1.00 0.00 H new ATOM 116 N HIS A 9 16.156 15.373 -1.153 1.00 0.00 N ATOM 117 CA HIS A 9 16.616 16.604 -0.432 1.00 0.00 C ATOM 118 C HIS A 9 15.497 17.274 0.456 1.00 0.00 C ATOM 119 O HIS A 9 15.709 17.324 1.673 1.00 0.00 O ATOM 120 CB HIS A 9 17.365 17.556 -1.410 1.00 0.00 C ATOM 121 CG HIS A 9 18.787 17.114 -1.774 1.00 0.00 C ATOM 122 ND1 HIS A 9 19.918 17.522 -1.079 1.00 0.00 N ATOM 123 CD2 HIS A 9 19.133 16.211 -2.794 1.00 0.00 C ATOM 124 CE1 HIS A 9 20.873 16.811 -1.763 1.00 0.00 C ATOM 125 NE2 HIS A 9 20.502 16.008 -2.807 1.00 0.00 N ATOM 0 H HIS A 9 15.489 15.563 -1.901 1.00 0.00 H new ATOM 0 HA HIS A 9 17.350 16.309 0.318 1.00 0.00 H new ATOM 0 HB2 HIS A 9 16.781 17.645 -2.326 1.00 0.00 H new ATOM 0 HB3 HIS A 9 17.411 18.549 -0.964 1.00 0.00 H new ATOM 0 HD2 HIS A 9 18.432 15.743 -3.470 1.00 0.00 H new ATOM 0 HE1 HIS A 9 21.912 16.885 -1.478 1.00 0.00 H new ATOM 0 HE2 HIS A 9 21.072 15.426 -3.420 1.00 0.00 H new