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 USER MOD Set 1.2: A 8 LYS NZ :NH3+ -162:sc= -0.0316 (180deg=-0.212) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -0.608 K(o=-0.61,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -2.212 3.166 0.861 1.00 0.00 N ATOM 41 CA CYS A 4 -3.071 2.250 0.136 1.00 0.00 C ATOM 42 C CYS A 4 -2.398 0.886 0.024 1.00 0.00 C ATOM 43 O CYS A 4 -1.294 0.768 -0.514 1.00 0.00 O ATOM 44 CB CYS A 4 -3.372 2.819 -1.252 1.00 0.00 C ATOM 45 SG CYS A 4 -4.029 4.525 -1.230 1.00 0.00 S ATOM 0 HA CYS A 4 -4.010 2.127 0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.459 2.800 -1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.091 2.170 -1.751 1.00 0.00 H new ATOM 0 HG CYS A 4 -4.251 4.920 -2.448 1.00 0.00 H new ATOM 50 N CYS A 5 -3.052 -0.139 0.544 1.00 0.00 N ATOM 51 CA CYS A 5 -2.503 -1.485 0.504 1.00 0.00 C ATOM 52 C CYS A 5 -2.805 -2.151 -0.834 1.00 0.00 C ATOM 53 O CYS A 5 -3.962 -2.264 -1.233 1.00 0.00 O ATOM 54 CB CYS A 5 -3.062 -2.312 1.662 1.00 0.00 C ATOM 55 SG CYS A 5 -2.803 -1.546 3.298 1.00 0.00 S ATOM 0 H CYS A 5 -3.962 -0.066 0.998 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.420 -1.425 0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.130 -2.464 1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.595 -3.297 1.653 1.00 0.00 H new ATOM 60 N GLY A 6 -1.755 -2.576 -1.523 1.00 0.00 N ATOM 61 CA GLY A 6 -1.916 -3.216 -2.812 1.00 0.00 C ATOM 62 C GLY A 6 -1.808 -4.725 -2.728 1.00 0.00 C ATOM 63 O GLY A 6 -2.471 -5.360 -1.908 1.00 0.00 O ATOM 0 H GLY A 6 -0.789 -2.488 -1.209 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.887 -2.947 -3.229 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.158 -2.838 -3.499 1.00 0.00 H new ATOM 67 N TYR A 7 -0.962 -5.298 -3.576 1.00 0.00 N ATOM 68 CA TYR A 7 -0.753 -6.736 -3.612 1.00 0.00 C ATOM 69 C TYR A 7 0.115 -7.196 -2.445 1.00 0.00 C ATOM 70 O TYR A 7 1.254 -7.624 -2.628 1.00 0.00 O ATOM 71 CB TYR A 7 -0.130 -7.177 -4.943 1.00 0.00 C ATOM 72 CG TYR A 7 -0.080 -8.681 -5.095 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.239 -9.442 -5.002 1.00 0.00 C ATOM 74 CD2 TYR A 7 1.125 -9.344 -5.296 1.00 0.00 C ATOM 75 CE1 TYR A 7 -1.199 -10.817 -5.101 1.00 0.00 C ATOM 76 CE2 TYR A 7 1.171 -10.721 -5.407 1.00 0.00 C ATOM 77 CZ TYR A 7 0.006 -11.451 -5.305 1.00 0.00 C ATOM 78 OH TYR A 7 0.047 -12.824 -5.387 1.00 0.00 O ATOM 0 H TYR A 7 -0.405 -4.779 -4.255 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.732 -7.207 -3.521 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.704 -6.752 -5.766 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.880 -6.775 -5.017 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.187 -8.948 -4.850 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.040 -8.774 -5.367 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.108 -11.394 -5.019 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.113 -11.222 -5.573 1.00 0.00 H new ATOM 0 HH TYR A 7 0.971 -13.115 -5.534 1.00 0.00 H new ATOM 88 N LYS A 8 -0.452 -7.096 -1.252 1.00 0.00 N ATOM 89 CA LYS A 8 0.209 -7.496 -0.001 1.00 0.00 C ATOM 90 C LYS A 8 1.275 -6.487 0.427 1.00 0.00 C ATOM 91 O LYS A 8 2.273 -6.856 1.040 1.00 0.00 O ATOM 92 CB LYS A 8 0.845 -8.899 -0.103 1.00 0.00 C ATOM 93 CG LYS A 8 -0.139 -10.069 -0.094 1.00 0.00 C ATOM 94 CD LYS A 8 -0.971 -10.140 -1.366 1.00 0.00 C ATOM 95 CE LYS A 8 -1.574 -11.522 -1.569 1.00 0.00 C ATOM 96 NZ LYS A 8 -0.537 -12.539 -1.909 1.00 0.00 N ATOM 0 H LYS A 8 -1.395 -6.732 -1.115 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.575 -7.524 0.756 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.432 -8.947 -1.020 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.540 -9.025 0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.412 -11.002 0.029 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.803 -9.975 0.766 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.768 -9.398 -1.321 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.347 -9.886 -2.223 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.097 -11.826 -0.662 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.316 -11.480 -2.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.994 -13.373 -2.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.138 -12.133 -2.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.031 -12.822 -1.045 1.00 0.00 H new ATOM 110 N LEU A 9 1.044 -5.213 0.137 1.00 0.00 N ATOM 111 CA LEU A 9 1.981 -4.167 0.533 1.00 0.00 C ATOM 112 C LEU A 9 1.275 -2.816 0.561 1.00 0.00 C ATOM 113 O LEU A 9 0.697 -2.375 -0.434 1.00 0.00 O ATOM 114 CB LEU A 9 3.218 -4.116 -0.388 1.00 0.00 C ATOM 115 CG LEU A 9 3.022 -3.501 -1.782 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.369 -3.159 -2.399 1.00 0.00 C ATOM 117 CD2 LEU A 9 2.260 -4.447 -2.696 1.00 0.00 C ATOM 0 H LEU A 9 0.222 -4.880 -0.367 1.00 0.00 H new ATOM 0 HA LEU A 9 2.339 -4.405 1.535 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.999 -3.554 0.124 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.588 -5.133 -0.515 1.00 0.00 H new ATOM 0 HG LEU A 9 2.436 -2.589 -1.668 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.217 -2.724 -3.387 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.889 -2.443 -1.763 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.968 -4.065 -2.490 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.136 -3.985 -3.676 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.817 -5.378 -2.801 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.280 -4.657 -2.267 1.00 0.00 H new ATOM 129 N CYS A 10 1.309 -2.171 1.711 1.00 0.00 N ATOM 130 CA CYS A 10 0.665 -0.880 1.877 1.00 0.00 C ATOM 131 C CYS A 10 1.633 0.247 1.538 1.00 0.00 C ATOM 132 O CYS A 10 2.785 0.237 1.966 1.00 0.00 O ATOM 133 CB CYS A 10 0.139 -0.737 3.306 1.00 0.00 C ATOM 134 SG CYS A 10 -0.929 -2.121 3.833 1.00 0.00 S ATOM 0 H CYS A 10 1.777 -2.520 2.547 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.179 -0.816 1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.985 -0.661 3.990 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.421 0.195 3.387 1.00 0.00 H new ATOM 139 N HIS A 11 1.160 1.207 0.758 1.00 0.00 N ATOM 140 CA HIS A 11 1.977 2.343 0.345 1.00 0.00 C ATOM 141 C HIS A 11 1.075 3.502 -0.052 1.00 0.00 C ATOM 142 O HIS A 11 0.011 3.284 -0.622 1.00 0.00 O ATOM 143 CB HIS A 11 2.900 1.957 -0.825 1.00 0.00 C ATOM 144 CG HIS A 11 2.185 1.425 -2.037 1.00 0.00 C ATOM 145 ND1 HIS A 11 1.380 2.202 -2.849 1.00 0.00 N ATOM 146 CD2 HIS A 11 2.153 0.179 -2.566 1.00 0.00 C ATOM 147 CE1 HIS A 11 0.885 1.456 -3.818 1.00 0.00 C ATOM 148 NE2 HIS A 11 1.338 0.225 -3.670 1.00 0.00 N ATOM 0 H HIS A 11 0.207 1.223 0.395 1.00 0.00 H new ATOM 0 HA HIS A 11 2.605 2.647 1.183 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.480 2.832 -1.117 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.609 1.205 -0.479 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.672 -0.690 -2.189 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.222 1.795 -4.600 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.118 -0.564 -4.277 1.00 0.00 H new