USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 hydrogens (7 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 NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 HIS C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HE2:sc= 0.145 K(o=0.14,f=-0.61) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 8.347 8.424 5.131 1.00 0.00 N ATOM 2 CA VAL A 1 8.773 8.476 3.702 1.00 0.00 C ATOM 3 C VAL A 1 9.331 9.885 3.316 1.00 0.00 C ATOM 4 O VAL A 1 8.808 10.927 3.731 1.00 0.00 O ATOM 5 CB VAL A 1 7.688 7.943 2.706 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.461 6.421 2.823 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.327 8.670 2.748 1.00 0.00 C ATOM 0 H1 VAL A 1 7.983 7.475 5.350 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.161 8.633 5.744 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.600 9.128 5.296 1.00 0.00 H new ATOM 0 HA VAL A 1 9.602 7.775 3.602 1.00 0.00 H new ATOM 0 HB VAL A 1 8.129 8.173 1.736 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.699 6.111 2.108 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.393 5.897 2.610 1.00 0.00 H new ATOM 0 HG13 VAL A 1 7.131 6.179 3.833 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.652 8.221 2.020 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.897 8.580 3.745 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.470 9.724 2.509 1.00 0.00 H new ATOM 18 N CYS A 2 10.433 9.910 2.553 1.00 0.00 N ATOM 19 CA CYS A 2 11.223 11.142 2.283 1.00 0.00 C ATOM 20 C CYS A 2 11.383 11.362 0.733 1.00 0.00 C ATOM 21 O CYS A 2 10.369 11.349 0.026 1.00 0.00 O ATOM 22 CB CYS A 2 12.485 11.002 3.179 1.00 0.00 C ATOM 23 SG CYS A 2 13.064 12.616 3.717 1.00 0.00 S ATOM 0 H CYS A 2 10.811 9.078 2.099 1.00 0.00 H new ATOM 0 HA CYS A 2 10.757 12.088 2.559 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.254 10.385 4.047 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.275 10.492 2.627 1.00 0.00 H new ATOM 28 N CYS A 3 12.590 11.562 0.175 1.00 0.00 N ATOM 29 CA CYS A 3 12.784 11.732 -1.295 1.00 0.00 C ATOM 30 C CYS A 3 12.967 10.374 -2.053 1.00 0.00 C ATOM 31 O CYS A 3 14.063 9.808 -2.082 1.00 0.00 O ATOM 32 CB CYS A 3 13.982 12.682 -1.481 1.00 0.00 C ATOM 33 SG CYS A 3 14.448 12.708 -3.227 1.00 0.00 S ATOM 0 H CYS A 3 13.455 11.612 0.713 1.00 0.00 H new ATOM 0 HA CYS A 3 11.886 12.160 -1.741 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.722 13.686 -1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.823 12.351 -0.872 1.00 0.00 H new ATOM 38 N GLY A 4 11.905 9.847 -2.677 1.00 0.00 N ATOM 39 CA GLY A 4 11.949 8.521 -3.365 1.00 0.00 C ATOM 40 C GLY A 4 11.186 7.412 -2.621 1.00 0.00 C ATOM 41 O GLY A 4 10.028 7.131 -2.947 1.00 0.00 O ATOM 0 H GLY A 4 10.997 10.309 -2.727 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.532 8.627 -4.366 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.989 8.217 -3.483 1.00 0.00 H new ATOM 45 N TYR A 5 11.827 6.812 -1.608 1.00 0.00 N ATOM 46 CA TYR A 5 11.118 5.988 -0.592 1.00 0.00 C ATOM 47 C TYR A 5 11.394 6.541 0.843 1.00 0.00 C ATOM 48 O TYR A 5 10.626 7.393 1.288 1.00 0.00 O ATOM 49 CB TYR A 5 11.365 4.474 -0.863 1.00 0.00 C ATOM 50 CG TYR A 5 10.641 3.451 0.044 1.00 0.00 C ATOM 51 CD1 TYR A 5 9.361 3.681 0.568 1.00 0.00 C ATOM 52 CD2 TYR A 5 11.270 2.229 0.311 1.00 0.00 C ATOM 53 CE1 TYR A 5 8.727 2.714 1.341 1.00 0.00 C ATOM 54 CE2 TYR A 5 10.626 1.255 1.071 1.00 0.00 C ATOM 55 CZ TYR A 5 9.353 1.497 1.576 1.00 0.00 C ATOM 56 OH TYR A 5 8.682 0.514 2.250 1.00 0.00 O ATOM 0 H TYR A 5 12.834 6.876 -1.462 1.00 0.00 H new ATOM 0 HA TYR A 5 10.034 6.074 -0.674 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.080 4.268 -1.895 1.00 0.00 H new ATOM 0 HB3 TYR A 5 12.437 4.290 -0.786 1.00 0.00 H new ATOM 0 HD1 TYR A 5 8.862 4.618 0.369 1.00 0.00 H new ATOM 0 HD2 TYR A 5 12.261 2.040 -0.075 1.00 0.00 H new ATOM 0 HE1 TYR A 5 7.750 2.909 1.758 1.00 0.00 H new ATOM 0 HE2 TYR A 5 11.115 0.312 1.268 1.00 0.00 H new ATOM 0 HH TYR A 5 9.256 -0.276 2.332 1.00 0.00 H new ATOM 66 N LYS A 6 12.430 6.096 1.578 1.00 0.00 N ATOM 67 CA LYS A 6 12.637 6.486 3.011 1.00 0.00 C ATOM 68 C LYS A 6 13.902 7.352 3.337 1.00 0.00 C ATOM 69 O LYS A 6 13.831 8.173 4.255 1.00 0.00 O ATOM 70 CB LYS A 6 12.542 5.223 3.906 1.00 0.00 C ATOM 71 CG LYS A 6 11.130 4.597 4.011 1.00 0.00 C ATOM 72 CD LYS A 6 11.056 3.544 5.126 1.00 0.00 C ATOM 73 CE LYS A 6 9.654 2.939 5.277 1.00 0.00 C ATOM 74 NZ LYS A 6 9.630 2.111 6.498 1.00 0.00 N ATOM 0 H LYS A 6 13.145 5.465 1.215 1.00 0.00 H new ATOM 0 HA LYS A 6 11.828 7.181 3.238 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.228 4.470 3.519 1.00 0.00 H new ATOM 0 HB3 LYS A 6 12.884 5.481 4.908 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.398 5.381 4.202 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.864 4.138 3.059 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.770 2.748 4.916 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.354 3.999 6.070 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.906 3.729 5.340 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.406 2.334 4.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.685 1.693 6.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.337 1.352 6.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.851 2.703 7.324 1.00 0.00 H new ATOM 87 N LEU A 7 15.044 7.206 2.643 1.00 0.00 N ATOM 88 CA LEU A 7 16.250 8.072 2.838 1.00 0.00 C ATOM 89 C LEU A 7 15.988 9.596 2.541 1.00 0.00 C ATOM 90 O LEU A 7 15.496 9.947 1.461 1.00 0.00 O ATOM 91 CB LEU A 7 17.399 7.580 1.906 1.00 0.00 C ATOM 92 CG LEU A 7 18.226 6.328 2.284 1.00 0.00 C ATOM 93 CD1 LEU A 7 17.433 5.026 2.131 1.00 0.00 C ATOM 94 CD2 LEU A 7 19.455 6.235 1.362 1.00 0.00 C ATOM 0 H LEU A 7 15.170 6.489 1.929 1.00 0.00 H new ATOM 0 HA LEU A 7 16.520 7.987 3.891 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.962 7.395 0.925 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.099 8.407 1.792 1.00 0.00 H new ATOM 0 HG LEU A 7 18.508 6.440 3.331 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.063 4.181 2.410 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.557 5.055 2.779 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.114 4.914 1.095 1.00 0.00 H new ATOM 0 HD21 LEU A 7 20.041 5.354 1.625 1.00 0.00 H new ATOM 0 HD22 LEU A 7 19.127 6.157 0.325 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.068 7.128 1.482 1.00 0.00 H new ATOM 106 N CYS A 8 16.346 10.494 3.476 1.00 0.00 N ATOM 107 CA CYS A 8 16.278 11.962 3.244 1.00 0.00 C ATOM 108 C CYS A 8 17.539 12.534 2.517 1.00 0.00 C ATOM 109 O CYS A 8 18.681 12.321 2.933 1.00 0.00 O ATOM 110 CB CYS A 8 16.059 12.650 4.606 1.00 0.00 C ATOM 111 SG CYS A 8 14.380 12.398 5.210 1.00 0.00 S ATOM 0 H CYS A 8 16.687 10.236 4.402 1.00 0.00 H new ATOM 0 HA CYS A 8 15.446 12.167 2.570 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.771 12.257 5.332 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.257 13.718 4.512 1.00 0.00 H new ATOM 116 N HIS A 9 17.315 13.261 1.418 1.00 0.00 N ATOM 117 CA HIS A 9 18.392 13.878 0.588 1.00 0.00 C ATOM 118 C HIS A 9 17.861 15.125 -0.231 1.00 0.00 C ATOM 119 O HIS A 9 16.656 15.201 -0.515 1.00 0.00 O ATOM 120 CB HIS A 9 19.206 12.840 -0.258 1.00 0.00 C ATOM 121 CG HIS A 9 18.530 11.562 -0.760 1.00 0.00 C ATOM 122 ND1 HIS A 9 17.502 11.528 -1.690 1.00 0.00 N ATOM 123 CD2 HIS A 9 18.864 10.266 -0.335 1.00 0.00 C ATOM 124 CE1 HIS A 9 17.283 10.171 -1.716 1.00 0.00 C ATOM 125 NE2 HIS A 9 18.054 9.338 -0.957 1.00 0.00 N ATOM 0 H HIS A 9 16.377 13.448 1.064 1.00 0.00 H new ATOM 0 HA HIS A 9 19.134 14.276 1.280 1.00 0.00 H new ATOM 0 HB2 HIS A 9 19.593 13.366 -1.131 1.00 0.00 H new ATOM 0 HB3 HIS A 9 20.066 12.538 0.340 1.00 0.00 H new ATOM 0 HD1 HIS A 9 17.045 12.283 -2.201 1.00 0.00 H new ATOM 0 HD2 HIS A 9 19.642 10.030 0.376 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.500 9.763 -2.338 1.00 0.00 H new HETATM 133 N HYP A 10 18.692 16.152 -0.597 1.00 0.00 N HETATM 134 CA HYP A 10 18.191 17.453 -1.142 1.00 0.00 C HETATM 135 C HYP A 10 17.732 17.460 -2.645 1.00 0.00 C HETATM 136 O HYP A 10 18.418 17.940 -3.554 1.00 0.00 O HETATM 137 CB HYP A 10 19.372 18.391 -0.817 1.00 0.00 C HETATM 138 CG HYP A 10 20.612 17.509 -0.827 1.00 0.00 C HETATM 139 CD HYP A 10 20.123 16.200 -0.228 1.00 0.00 C HETATM 140 OD1 HYP A 10 21.637 18.096 -0.038 1.00 0.00 O HETATM 0 HD23 HYP A 10 20.257 16.181 0.854 1.00 0.00 H new HETATM 0 HD22 HYP A 10 20.669 15.347 -0.632 1.00 0.00 H new HETATM 0 HG HYP A 10 21.043 17.372 -1.819 1.00 0.00 H new HETATM 0 HD1 HYP A 10 22.430 17.520 -0.050 1.00 0.00 H new HETATM 0 HB3 HYP A 10 19.453 19.189 -1.555 1.00 0.00 H new HETATM 0 HB2 HYP A 10 19.238 18.867 0.154 1.00 0.00 H new HETATM 0 HA HYP A 10 17.244 17.754 -0.695 1.00 0.00 H new ATOM 148 N CYS A 11 16.512 16.959 -2.877 1.00 0.00 N ATOM 149 CA CYS A 11 15.952 16.777 -4.238 1.00 0.00 C ATOM 150 C CYS A 11 15.275 18.037 -4.848 1.00 0.00 C ATOM 151 O CYS A 11 14.718 18.920 -4.195 1.00 0.00 O ATOM 152 CB CYS A 11 14.956 15.614 -4.095 1.00 0.00 C ATOM 153 SG CYS A 11 15.812 14.117 -3.573 1.00 0.00 S ATOM 154 OXT CYS A 11 15.347 18.054 -6.209 1.00 0.00 O ATOM 0 H CYS A 11 15.879 16.666 -2.132 1.00 0.00 H new ATOM 0 HA CYS A 11 16.757 16.575 -4.944 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.186 15.873 -3.368 1.00 0.00 H new ATOM 0 HB3 CYS A 11 14.451 15.440 -5.045 1.00 0.00 H new TER 160 CYS A 11