USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 84 hydrogens (13 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 4 PBF H2 : A 4 PBF N : A 3 CYS C :(H bumps) USER MOD Set 1.1: A 3 CYS SG : rot 114:sc= -10.7! USER MOD Set 1.2: A 13 CYS SG : rot 172:sc= -12! USER MOD Single : A 1 GLU N :NH3+ -103:sc= 0.0806 (180deg=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 Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.209 6.348 -0.392 1.00 0.00 N ATOM 2 CA GLU A 1 -3.242 6.071 0.657 1.00 0.00 C ATOM 3 C GLU A 1 -2.281 4.965 0.215 1.00 0.00 C ATOM 4 O GLU A 1 -2.482 4.343 -0.827 1.00 0.00 O ATOM 5 CB GLU A 1 -3.944 5.696 1.964 1.00 0.00 C ATOM 6 CG GLU A 1 -3.968 6.881 2.932 1.00 0.00 C ATOM 7 CD GLU A 1 -4.295 6.421 4.354 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.094 5.490 4.536 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.686 7.067 5.290 1.00 0.00 O ATOM 0 H1 GLU A 1 -3.946 7.226 -0.884 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.219 5.561 -1.071 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.155 6.456 0.027 1.00 0.00 H new ATOM 0 HA GLU A 1 -2.664 6.977 0.839 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -4.963 5.373 1.754 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.431 4.853 2.428 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.001 7.383 2.922 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.709 7.610 2.602 1.00 0.00 H new 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 H CYS A 2 -1.093 5.274 1.892 1.00 0.00 H new 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 2.920 8.263 -3.252 1.00 0.00 H new HETATM 37 N PBF A 4 4.013 3.272 -1.262 1.00 0.00 N HETATM 38 C PBF A 4 5.060 1.033 -1.985 1.00 0.00 C HETATM 39 O PBF A 4 3.984 0.456 -1.801 1.00 0.00 O HETATM 40 CA PBF A 4 5.283 2.507 -1.492 1.00 0.00 C HETATM 41 CB PBF A 4 6.333 2.634 -0.332 1.00 0.00 C HETATM 42 CG PBF A 4 6.207 1.655 0.863 1.00 0.00 C HETATM 43 CD1 PBF A 4 7.323 1.313 1.630 1.00 0.00 C HETATM 44 CD2 PBF A 4 4.942 1.228 1.269 1.00 0.00 C HETATM 45 CE1 PBF A 4 7.164 0.628 2.830 1.00 0.00 C HETATM 46 CE2 PBF A 4 4.787 0.522 2.459 1.00 0.00 C HETATM 47 CZ PBF A 4 5.892 0.239 3.279 1.00 0.00 C HETATM 48 CN1 PBF A 4 5.752 -0.390 4.655 1.00 0.00 C HETATM 49 ON2 PBF A 4 6.790 -0.845 5.162 1.00 0.00 O HETATM 50 CT PBF A 4 4.469 -0.481 5.472 1.00 0.00 C HETATM 51 CI1 PBF A 4 3.707 0.683 5.680 1.00 0.00 C HETATM 52 CI2 PBF A 4 4.018 -1.677 6.059 1.00 0.00 C HETATM 53 CK1 PBF A 4 2.528 0.647 6.420 1.00 0.00 C HETATM 54 CK2 PBF A 4 2.840 -1.713 6.800 1.00 0.00 C HETATM 55 CL PBF A 4 2.098 -0.551 6.976 1.00 0.00 C HETATM 0 HK2 PBF A 4 2.500 -2.650 7.241 1.00 0.00 H new HETATM 0 HK1 PBF A 4 1.944 1.556 6.563 1.00 0.00 H new HETATM 0 HI2 PBF A 4 4.600 -2.590 5.932 1.00 0.00 H new HETATM 0 HI1 PBF A 4 4.045 1.628 5.255 1.00 0.00 H new HETATM 0 HE2 PBF A 4 3.795 0.184 2.758 1.00 0.00 H new HETATM 0 HE1 PBF A 4 8.041 0.389 3.432 1.00 0.00 H new HETATM 0 HD2 PBF A 4 4.071 1.448 0.652 1.00 0.00 H new HETATM 0 HD1 PBF A 4 8.322 1.584 1.287 1.00 0.00 H new HETATM 0 HCL PBF A 4 1.174 -0.580 7.553 1.00 0.00 H new HETATM 0 HCA PBF A 4 5.750 3.015 -2.336 1.00 0.00 H new HETATM 0 HB3 PBF A 4 7.326 2.511 -0.764 1.00 0.00 H new HETATM 0 HB2 PBF A 4 6.279 3.650 0.059 1.00 0.00 H new HETATM 0 H PBF A 4 3.111 2.825 -1.427 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 ATOM 171 N SER A 12 -1.372 2.575 -3.463 1.00 0.00 N ATOM 172 CA SER A 12 -2.124 3.637 -4.110 1.00 0.00 C ATOM 173 C SER A 12 -1.477 4.992 -3.813 1.00 0.00 C ATOM 174 O SER A 12 -1.373 5.394 -2.655 1.00 0.00 O ATOM 175 CB SER A 12 -3.584 3.635 -3.653 1.00 0.00 C ATOM 176 OG SER A 12 -4.473 3.279 -4.709 1.00 0.00 O ATOM 0 H SER A 12 -1.360 2.620 -2.444 1.00 0.00 H new ATOM 0 HA SER A 12 -2.108 3.461 -5.186 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.704 2.935 -2.826 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.847 4.623 -3.275 1.00 0.00 H new ATOM 0 HG SER A 12 -5.395 3.287 -4.377 1.00 0.00 H new ATOM 182 N CYS A 13 -1.058 5.658 -4.879 1.00 0.00 N ATOM 183 CA CYS A 13 -0.424 6.959 -4.747 1.00 0.00 C ATOM 184 C CYS A 13 -0.595 7.712 -6.068 1.00 0.00 C ATOM 185 O CYS A 13 -1.491 8.543 -6.202 1.00 0.00 O ATOM 186 CB CYS A 13 1.047 6.833 -4.348 1.00 0.00 C ATOM 187 SG CYS A 13 1.774 8.343 -3.612 1.00 0.00 S ATOM 0 H CYS A 13 -1.145 5.321 -5.838 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.903 7.521 -3.945 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.147 6.014 -3.636 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.626 6.561 -5.230 1.00 0.00 H new ATOM 0 HG CYS A 13 2.966 8.078 -3.166 1.00 0.00 H new TER 192 CYS A 13