USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=2 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.18 X(o=-0.18,f=-0.41) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -1.257 4.755 1.029 1.00 0.00 N ATOM 18 CA CYS A 2 -0.265 3.735 0.735 1.00 0.00 C ATOM 19 C CYS A 2 0.567 4.205 -0.460 1.00 0.00 C ATOM 20 O CYS A 2 0.163 4.033 -1.609 1.00 0.00 O ATOM 21 CB CYS A 2 -0.912 2.373 0.479 1.00 0.00 C ATOM 22 SG CYS A 2 -0.729 1.167 1.843 1.00 0.00 S ATOM 0 HA CYS A 2 0.386 3.598 1.599 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.974 2.522 0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.479 1.945 -0.426 1.00 0.00 H new ATOM 27 N CYS A 3 1.715 4.790 -0.148 1.00 0.00 N ATOM 28 CA CYS A 3 2.607 5.287 -1.182 1.00 0.00 C ATOM 29 C CYS A 3 3.963 4.596 -1.018 1.00 0.00 C ATOM 30 O CYS A 3 4.954 5.240 -0.678 1.00 0.00 O ATOM 31 CB CYS A 3 2.734 6.811 -1.136 1.00 0.00 C ATOM 32 SG CYS A 3 3.702 7.542 -2.505 1.00 0.00 S ATOM 0 H CYS A 3 2.048 4.931 0.806 1.00 0.00 H new ATOM 0 HA CYS A 3 2.196 5.052 -2.164 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.734 7.245 -1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.197 7.095 -0.191 1.00 0.00 H new ATOM 0 HG CYS A 3 3.742 8.834 -2.366 1.00 0.00 H new ATOM 69 N PRO A 5 6.122 0.487 -2.631 1.00 0.00 N ATOM 70 CA PRO A 5 6.062 -0.861 -3.170 1.00 0.00 C ATOM 71 C PRO A 5 6.165 -1.902 -2.053 1.00 0.00 C ATOM 72 O PRO A 5 6.146 -3.103 -2.316 1.00 0.00 O ATOM 73 CB PRO A 5 7.210 -0.939 -4.162 1.00 0.00 C ATOM 74 CG PRO A 5 8.149 0.202 -3.805 1.00 0.00 C ATOM 75 CD PRO A 5 7.407 1.139 -2.867 1.00 0.00 C ATOM 0 HA PRO A 5 5.113 -1.076 -3.662 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.720 -1.900 -4.094 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.849 -0.841 -5.186 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.051 -0.181 -3.328 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.465 0.732 -4.704 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.955 1.283 -1.936 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.275 2.124 -3.314 1.00 0.00 H new ATOM 83 N ALA A 6 6.271 -1.403 -0.830 1.00 0.00 N ATOM 84 CA ALA A 6 6.376 -2.275 0.327 1.00 0.00 C ATOM 85 C ALA A 6 5.014 -2.368 1.016 1.00 0.00 C ATOM 86 O ALA A 6 4.899 -2.940 2.099 1.00 0.00 O ATOM 87 CB ALA A 6 7.469 -1.753 1.262 1.00 0.00 C ATOM 0 H ALA A 6 6.286 -0.406 -0.616 1.00 0.00 H new ATOM 0 HA ALA A 6 6.660 -3.283 0.024 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.548 -2.407 2.130 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.422 -1.735 0.733 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.217 -0.744 1.589 1.00 0.00 H new ATOM 93 N CYS A 7 4.014 -1.797 0.360 1.00 0.00 N ATOM 94 CA CYS A 7 2.664 -1.807 0.896 1.00 0.00 C ATOM 95 C CYS A 7 1.997 -3.123 0.491 1.00 0.00 C ATOM 96 O CYS A 7 1.125 -3.625 1.199 1.00 0.00 O ATOM 97 CB CYS A 7 1.860 -0.592 0.429 1.00 0.00 C ATOM 98 SG CYS A 7 1.366 0.560 1.763 1.00 0.00 S ATOM 0 H CYS A 7 4.112 -1.324 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 7 2.701 -1.739 1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.450 -0.044 -0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.962 -0.942 -0.081 1.00 0.00 H new ATOM 103 N GLY A 8 2.432 -3.644 -0.647 1.00 0.00 N ATOM 104 CA GLY A 8 1.887 -4.892 -1.155 1.00 0.00 C ATOM 105 C GLY A 8 1.245 -4.691 -2.528 1.00 0.00 C ATOM 106 O GLY A 8 1.920 -4.312 -3.484 1.00 0.00 O ATOM 0 H GLY A 8 3.155 -3.225 -1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.680 -5.637 -1.226 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.146 -5.280 -0.456 1.00 0.00 H new ATOM 110 N ARG A 9 -0.052 -4.955 -2.584 1.00 0.00 N ATOM 111 CA ARG A 9 -0.793 -4.807 -3.825 1.00 0.00 C ATOM 112 C ARG A 9 -1.821 -3.681 -3.699 1.00 0.00 C ATOM 113 O ARG A 9 -2.627 -3.468 -4.603 1.00 0.00 O ATOM 114 CB ARG A 9 -1.513 -6.106 -4.194 1.00 0.00 C ATOM 115 CG ARG A 9 -2.650 -6.401 -3.214 1.00 0.00 C ATOM 116 CD ARG A 9 -3.546 -7.527 -3.736 1.00 0.00 C ATOM 117 NE ARG A 9 -3.122 -8.820 -3.155 1.00 0.00 N ATOM 118 CZ ARG A 9 -3.116 -9.090 -1.833 1.00 0.00 C ATOM 119 NH1 ARG A 9 -3.511 -8.157 -0.941 1.00 0.00 N ATOM 120 NH2 ARG A 9 -2.717 -10.281 -1.424 1.00 0.00 N ATOM 0 H ARG A 9 -0.609 -5.271 -1.790 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.078 -4.564 -4.611 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.911 -6.030 -5.206 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.803 -6.933 -4.192 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.236 -6.680 -2.245 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.244 -5.501 -3.059 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.585 -7.326 -3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.491 -7.572 -4.824 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.815 -9.553 -3.794 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.817 -7.239 -1.265 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.503 -8.370 0.057 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.419 -10.981 -2.104 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.706 -10.501 -0.428 1.00 0.00 H new ATOM 133 N HIS A 10 -1.759 -2.990 -2.570 1.00 0.00 N ATOM 134 CA HIS A 10 -2.675 -1.891 -2.314 1.00 0.00 C ATOM 135 C HIS A 10 -1.925 -0.562 -2.425 1.00 0.00 C ATOM 136 O HIS A 10 -2.348 0.443 -1.857 1.00 0.00 O ATOM 137 CB HIS A 10 -3.372 -2.068 -0.964 1.00 0.00 C ATOM 138 CG HIS A 10 -4.841 -2.399 -1.069 1.00 0.00 C ATOM 139 ND1 HIS A 10 -5.702 -1.726 -1.919 1.00 0.00 N ATOM 140 CD2 HIS A 10 -5.592 -3.337 -0.425 1.00 0.00 C ATOM 141 CE1 HIS A 10 -6.914 -2.244 -1.783 1.00 0.00 C ATOM 142 NE2 HIS A 10 -6.844 -3.242 -0.856 1.00 0.00 N ATOM 0 H HIS A 10 -1.089 -3.170 -1.822 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.464 -1.887 -3.066 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.870 -2.861 -0.409 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.257 -1.152 -0.385 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.230 -4.039 0.311 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.801 -1.931 -2.313 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.625 -3.820 -0.545 1.00 0.00 H new ATOM 150 N TYR A 11 -0.824 -0.600 -3.162 1.00 0.00 N ATOM 151 CA TYR A 11 -0.012 0.588 -3.355 1.00 0.00 C ATOM 152 C TYR A 11 -0.763 1.639 -4.175 1.00 0.00 C ATOM 153 O TYR A 11 -0.775 1.580 -5.404 1.00 0.00 O ATOM 154 CB TYR A 11 1.222 0.134 -4.138 1.00 0.00 C ATOM 155 CG TYR A 11 1.906 1.252 -4.926 1.00 0.00 C ATOM 156 CD1 TYR A 11 2.260 2.426 -4.292 1.00 0.00 C ATOM 157 CD2 TYR A 11 2.169 1.088 -6.271 1.00 0.00 C ATOM 158 CE1 TYR A 11 2.904 3.479 -5.034 1.00 0.00 C ATOM 159 CE2 TYR A 11 2.814 2.140 -7.012 1.00 0.00 C ATOM 160 CZ TYR A 11 3.149 3.284 -6.357 1.00 0.00 C ATOM 161 OH TYR A 11 3.757 4.279 -7.058 1.00 0.00 O ATOM 0 H TYR A 11 -0.476 -1.436 -3.632 1.00 0.00 H new ATOM 0 HA TYR A 11 0.244 1.037 -2.395 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.941 -0.299 -3.443 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.930 -0.657 -4.829 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.054 2.555 -3.240 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.891 0.170 -6.768 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.186 4.403 -4.550 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.027 2.024 -8.064 1.00 0.00 H new ATOM 0 HH TYR A 11 3.870 4.000 -7.991 1.00 0.00 H new