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 Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= -0.0492 (180deg=-0.213) USER MOD Single : A 11 HIS : no HD1:sc= -1.23 K(o=-1.2,f=0.25) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -2.562 3.334 0.951 1.00 0.00 N ATOM 41 CA CYS A 4 -3.149 2.369 0.036 1.00 0.00 C ATOM 42 C CYS A 4 -2.391 1.048 0.097 1.00 0.00 C ATOM 43 O CYS A 4 -1.186 0.998 -0.154 1.00 0.00 O ATOM 44 CB CYS A 4 -3.152 2.916 -1.397 1.00 0.00 C ATOM 45 SG CYS A 4 -4.418 4.193 -1.717 1.00 0.00 S ATOM 0 HA CYS A 4 -4.181 2.192 0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.169 3.334 -1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.307 2.088 -2.088 1.00 0.00 H new ATOM 0 HG CYS A 4 -4.333 4.588 -2.953 1.00 0.00 H new ATOM 50 N CYS A 5 -3.093 -0.020 0.432 1.00 0.00 N ATOM 51 CA CYS A 5 -2.476 -1.333 0.521 1.00 0.00 C ATOM 52 C CYS A 5 -2.883 -2.187 -0.673 1.00 0.00 C ATOM 53 O CYS A 5 -4.068 -2.391 -0.924 1.00 0.00 O ATOM 54 CB CYS A 5 -2.873 -2.018 1.830 1.00 0.00 C ATOM 55 SG CYS A 5 -2.483 -1.044 3.324 1.00 0.00 S ATOM 0 H CYS A 5 -4.090 -0.005 0.647 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.393 -1.213 0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.943 -2.223 1.811 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.365 -2.981 1.893 1.00 0.00 H new ATOM 60 N GLY A 6 -1.893 -2.671 -1.412 1.00 0.00 N ATOM 61 CA GLY A 6 -2.164 -3.495 -2.574 1.00 0.00 C ATOM 62 C GLY A 6 -2.174 -4.973 -2.241 1.00 0.00 C ATOM 63 O GLY A 6 -2.899 -5.412 -1.349 1.00 0.00 O ATOM 0 H GLY A 6 -0.904 -2.507 -1.226 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.128 -3.214 -2.999 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.410 -3.302 -3.337 1.00 0.00 H new ATOM 67 N TYR A 7 -1.352 -5.737 -2.951 1.00 0.00 N ATOM 68 CA TYR A 7 -1.238 -7.176 -2.740 1.00 0.00 C ATOM 69 C TYR A 7 -0.461 -7.462 -1.458 1.00 0.00 C ATOM 70 O TYR A 7 0.624 -8.040 -1.491 1.00 0.00 O ATOM 71 CB TYR A 7 -0.548 -7.850 -3.935 1.00 0.00 C ATOM 72 CG TYR A 7 -1.360 -7.837 -5.215 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.767 -6.643 -5.800 1.00 0.00 C ATOM 74 CD2 TYR A 7 -1.713 -9.026 -5.843 1.00 0.00 C ATOM 75 CE1 TYR A 7 -2.503 -6.635 -6.970 1.00 0.00 C ATOM 76 CE2 TYR A 7 -2.447 -9.025 -7.013 1.00 0.00 C ATOM 77 CZ TYR A 7 -2.839 -7.827 -7.572 1.00 0.00 C ATOM 78 OH TYR A 7 -3.570 -7.823 -8.736 1.00 0.00 O ATOM 0 H TYR A 7 -0.746 -5.377 -3.689 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.243 -7.587 -2.646 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.404 -7.352 -4.118 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.322 -8.884 -3.673 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.504 -5.706 -5.332 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.408 -9.967 -5.409 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.813 -5.699 -7.410 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -2.713 -9.958 -7.488 1.00 0.00 H new ATOM 0 HH TYR A 7 -3.721 -8.745 -9.031 1.00 0.00 H new ATOM 88 N LYS A 8 -1.031 -7.019 -0.342 1.00 0.00 N ATOM 89 CA LYS A 8 -0.431 -7.170 0.985 1.00 0.00 C ATOM 90 C LYS A 8 0.791 -6.269 1.107 1.00 0.00 C ATOM 91 O LYS A 8 1.747 -6.585 1.810 1.00 0.00 O ATOM 92 CB LYS A 8 -0.043 -8.628 1.294 1.00 0.00 C ATOM 93 CG LYS A 8 -1.223 -9.563 1.540 1.00 0.00 C ATOM 94 CD LYS A 8 -1.842 -10.069 0.244 1.00 0.00 C ATOM 95 CE LYS A 8 -0.835 -10.834 -0.603 1.00 0.00 C ATOM 96 NZ LYS A 8 -0.217 -11.965 0.143 1.00 0.00 N ATOM 0 H LYS A 8 -1.931 -6.540 -0.330 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.184 -6.875 1.716 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.544 -9.017 0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.602 -8.640 2.173 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.892 -10.412 2.137 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.982 -9.041 2.122 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.689 -10.715 0.474 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.231 -9.226 -0.327 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.330 -11.217 -1.496 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.054 -10.153 -0.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.316 -12.567 -0.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.428 -11.591 0.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.963 -12.528 0.600 1.00 0.00 H new ATOM 110 N LEU A 9 0.736 -5.138 0.417 1.00 0.00 N ATOM 111 CA LEU A 9 1.819 -4.168 0.433 1.00 0.00 C ATOM 112 C LEU A 9 1.252 -2.761 0.502 1.00 0.00 C ATOM 113 O LEU A 9 0.697 -2.248 -0.474 1.00 0.00 O ATOM 114 CB LEU A 9 2.696 -4.317 -0.812 1.00 0.00 C ATOM 115 CG LEU A 9 3.504 -5.611 -0.888 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.150 -5.758 -2.257 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.565 -5.642 0.204 1.00 0.00 C ATOM 0 H LEU A 9 -0.057 -4.869 -0.166 1.00 0.00 H new ATOM 0 HA LEU A 9 2.435 -4.351 1.313 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.060 -4.253 -1.695 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.386 -3.474 -0.854 1.00 0.00 H new ATOM 0 HG LEU A 9 2.824 -6.449 -0.735 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.721 -6.686 -2.292 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.376 -5.779 -3.024 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.816 -4.914 -2.437 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.131 -6.571 0.135 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.240 -4.795 0.079 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.084 -5.582 1.180 1.00 0.00 H new ATOM 129 N CYS A 10 1.382 -2.149 1.661 1.00 0.00 N ATOM 130 CA CYS A 10 0.881 -0.804 1.879 1.00 0.00 C ATOM 131 C CYS A 10 1.904 0.232 1.429 1.00 0.00 C ATOM 132 O CYS A 10 3.102 0.068 1.648 1.00 0.00 O ATOM 133 CB CYS A 10 0.528 -0.610 3.353 1.00 0.00 C ATOM 134 SG CYS A 10 -0.710 -1.798 3.972 1.00 0.00 S ATOM 0 H CYS A 10 1.835 -2.565 2.475 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.021 -0.667 1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.436 -0.700 3.950 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.151 0.403 3.497 1.00 0.00 H new ATOM 139 N HIS A 11 1.423 1.291 0.792 1.00 0.00 N ATOM 140 CA HIS A 11 2.287 2.360 0.301 1.00 0.00 C ATOM 141 C HIS A 11 1.448 3.584 -0.051 1.00 0.00 C ATOM 142 O HIS A 11 0.225 3.487 -0.139 1.00 0.00 O ATOM 143 CB HIS A 11 3.108 1.895 -0.923 1.00 0.00 C ATOM 144 CG HIS A 11 2.301 1.453 -2.119 1.00 0.00 C ATOM 145 ND1 HIS A 11 2.884 1.061 -3.308 1.00 0.00 N ATOM 146 CD2 HIS A 11 0.963 1.334 -2.309 1.00 0.00 C ATOM 147 CE1 HIS A 11 1.944 0.724 -4.170 1.00 0.00 C ATOM 148 NE2 HIS A 11 0.770 0.879 -3.589 1.00 0.00 N ATOM 0 H HIS A 11 0.431 1.435 0.601 1.00 0.00 H new ATOM 0 HA HIS A 11 2.990 2.625 1.091 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.763 2.711 -1.230 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.750 1.070 -0.615 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.192 1.556 -1.586 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.108 0.380 -5.180 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.135 0.691 -4.021 1.00 0.00 H new