USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 55 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 Set 1.1: A 7 TYR OH : rot 180:sc= 0.25 USER MOD Set 1.2: A 8 LYS NZ :NH3+ -113:sc= 0.492 (180deg=0) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -1.16 K(o=-1.2,f=0.21) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -2.491 3.290 0.740 1.00 0.00 N ATOM 41 CA CYS A 4 -3.213 2.227 0.064 1.00 0.00 C ATOM 42 C CYS A 4 -2.445 0.923 0.225 1.00 0.00 C ATOM 43 O CYS A 4 -1.217 0.905 0.135 1.00 0.00 O ATOM 44 CB CYS A 4 -3.403 2.568 -1.420 1.00 0.00 C ATOM 45 SG CYS A 4 -4.650 3.867 -1.745 1.00 0.00 S ATOM 0 HA CYS A 4 -4.202 2.117 0.510 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.446 2.889 -1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.692 1.663 -1.954 1.00 0.00 H new ATOM 0 HG CYS A 4 -4.731 4.080 -3.025 1.00 0.00 H new ATOM 50 N CYS A 5 -3.145 -0.165 0.484 1.00 0.00 N ATOM 51 CA CYS A 5 -2.476 -1.438 0.670 1.00 0.00 C ATOM 52 C CYS A 5 -3.194 -2.547 -0.081 1.00 0.00 C ATOM 53 O CYS A 5 -4.403 -2.724 0.055 1.00 0.00 O ATOM 54 CB CYS A 5 -2.389 -1.778 2.159 1.00 0.00 C ATOM 55 SG CYS A 5 -1.183 -3.087 2.542 1.00 0.00 S ATOM 0 H CYS A 5 -4.161 -0.194 0.569 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.467 -1.353 0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.123 -0.878 2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.373 -2.089 2.510 1.00 0.00 H new ATOM 60 N GLY A 6 -2.433 -3.290 -0.870 1.00 0.00 N ATOM 61 CA GLY A 6 -2.993 -4.387 -1.633 1.00 0.00 C ATOM 62 C GLY A 6 -2.708 -5.722 -0.981 1.00 0.00 C ATOM 63 O GLY A 6 -2.982 -5.915 0.203 1.00 0.00 O ATOM 0 H GLY A 6 -1.430 -3.152 -0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.070 -4.251 -1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.579 -4.378 -2.641 1.00 0.00 H new ATOM 67 N TYR A 7 -2.130 -6.639 -1.747 1.00 0.00 N ATOM 68 CA TYR A 7 -1.778 -7.959 -1.243 1.00 0.00 C ATOM 69 C TYR A 7 -0.509 -7.870 -0.398 1.00 0.00 C ATOM 70 O TYR A 7 0.553 -8.359 -0.788 1.00 0.00 O ATOM 71 CB TYR A 7 -1.598 -8.955 -2.399 1.00 0.00 C ATOM 72 CG TYR A 7 -1.230 -10.350 -1.938 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.956 -10.984 -0.936 1.00 0.00 C ATOM 74 CD2 TYR A 7 -0.143 -11.020 -2.486 1.00 0.00 C ATOM 75 CE1 TYR A 7 -1.608 -12.247 -0.497 1.00 0.00 C ATOM 76 CE2 TYR A 7 0.214 -12.279 -2.047 1.00 0.00 C ATOM 77 CZ TYR A 7 -0.522 -12.888 -1.054 1.00 0.00 C ATOM 78 OH TYR A 7 -0.156 -14.133 -0.597 1.00 0.00 O ATOM 0 H TYR A 7 -1.894 -6.490 -2.728 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.591 -8.323 -0.615 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -2.522 -9.003 -2.975 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.823 -8.585 -3.070 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.804 -10.482 -0.494 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.432 -10.548 -3.269 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.184 -12.730 0.279 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.065 -12.784 -2.479 1.00 0.00 H new ATOM 0 HH TYR A 7 0.628 -14.446 -1.094 1.00 0.00 H new ATOM 88 N LYS A 8 -0.639 -7.211 0.747 1.00 0.00 N ATOM 89 CA LYS A 8 0.471 -7.002 1.682 1.00 0.00 C ATOM 90 C LYS A 8 1.481 -6.035 1.076 1.00 0.00 C ATOM 91 O LYS A 8 2.690 -6.190 1.234 1.00 0.00 O ATOM 92 CB LYS A 8 1.153 -8.330 2.047 1.00 0.00 C ATOM 93 CG LYS A 8 0.217 -9.346 2.687 1.00 0.00 C ATOM 94 CD LYS A 8 0.862 -10.722 2.786 1.00 0.00 C ATOM 95 CE LYS A 8 1.251 -11.255 1.414 1.00 0.00 C ATOM 96 NZ LYS A 8 1.681 -12.680 1.464 1.00 0.00 N ATOM 0 H LYS A 8 -1.520 -6.803 1.059 1.00 0.00 H new ATOM 0 HA LYS A 8 0.069 -6.574 2.600 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.585 -8.765 1.146 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.978 -8.128 2.731 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.065 -9.004 3.683 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.700 -9.415 2.102 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.747 -10.666 3.420 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.171 -11.416 3.265 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.404 -11.157 0.735 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.059 -10.648 1.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.694 -12.745 1.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.515 -13.060 2.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.135 -13.232 0.772 1.00 0.00 H new ATOM 110 N LEU A 9 0.958 -5.038 0.382 1.00 0.00 N ATOM 111 CA LEU A 9 1.775 -4.025 -0.267 1.00 0.00 C ATOM 112 C LEU A 9 1.295 -2.643 0.145 1.00 0.00 C ATOM 113 O LEU A 9 0.717 -1.903 -0.656 1.00 0.00 O ATOM 114 CB LEU A 9 1.709 -4.180 -1.787 1.00 0.00 C ATOM 115 CG LEU A 9 2.224 -5.516 -2.321 1.00 0.00 C ATOM 116 CD1 LEU A 9 1.904 -5.658 -3.801 1.00 0.00 C ATOM 117 CD2 LEU A 9 3.722 -5.642 -2.087 1.00 0.00 C ATOM 0 H LEU A 9 -0.045 -4.908 0.252 1.00 0.00 H new ATOM 0 HA LEU A 9 2.812 -4.150 0.044 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.675 -4.052 -2.106 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.285 -3.376 -2.245 1.00 0.00 H new ATOM 0 HG LEU A 9 1.721 -6.318 -1.781 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.278 -6.615 -4.164 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.825 -5.612 -3.946 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.379 -4.849 -4.355 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.071 -6.599 -2.474 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.240 -4.832 -2.601 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.929 -5.585 -1.018 1.00 0.00 H new ATOM 129 N CYS A 10 1.505 -2.318 1.406 1.00 0.00 N ATOM 130 CA CYS A 10 1.073 -1.039 1.947 1.00 0.00 C ATOM 131 C CYS A 10 2.031 0.072 1.532 1.00 0.00 C ATOM 132 O CYS A 10 3.244 -0.043 1.700 1.00 0.00 O ATOM 133 CB CYS A 10 0.985 -1.104 3.477 1.00 0.00 C ATOM 134 SG CYS A 10 -0.164 -2.363 4.145 1.00 0.00 S ATOM 0 H CYS A 10 1.974 -2.924 2.080 1.00 0.00 H new ATOM 0 HA CYS A 10 0.084 -0.819 1.545 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.981 -1.299 3.873 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.681 -0.125 3.848 1.00 0.00 H new ATOM 139 N HIS A 11 1.474 1.145 0.985 1.00 0.00 N ATOM 140 CA HIS A 11 2.259 2.291 0.533 1.00 0.00 C ATOM 141 C HIS A 11 1.336 3.472 0.255 1.00 0.00 C ATOM 142 O HIS A 11 0.143 3.279 0.048 1.00 0.00 O ATOM 143 CB HIS A 11 3.083 1.946 -0.727 1.00 0.00 C ATOM 144 CG HIS A 11 2.282 1.516 -1.931 1.00 0.00 C ATOM 145 ND1 HIS A 11 2.860 1.267 -3.160 1.00 0.00 N ATOM 146 CD2 HIS A 11 0.954 1.282 -2.094 1.00 0.00 C ATOM 147 CE1 HIS A 11 1.926 0.901 -4.020 1.00 0.00 C ATOM 148 NE2 HIS A 11 0.763 0.902 -3.399 1.00 0.00 N ATOM 0 H HIS A 11 0.469 1.247 0.842 1.00 0.00 H new ATOM 0 HA HIS A 11 2.959 2.559 1.324 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.677 2.818 -1.001 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.783 1.149 -0.475 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.190 1.377 -1.337 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.088 0.644 -5.056 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.134 0.660 -3.820 1.00 0.00 H new