USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 90 hydrogens (36 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 5 DTR HN2 : A 5 DTR N : A 4 ALA C :(H bumps) USER MOD NoAdj-H: A 5 DTR H : A 5 DTR N : A 4 ALA C :(H bumps) USER MOD NoAdj-H: A 6 IAM HN2 : A 6 IAM N : A 5 DTR C :(H bumps) USER MOD NoAdj-H: A 6 IAM H : A 6 IAM N : A 5 DTR C :(H bumps) USER MOD NoAdj-H: A 8 IYR H2 : A 8 IYR N : A 7 THR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -1.21 USER MOD Single : A 8 IYR OF : rot 5:sc= 1.03 USER MOD Single : A 9 THR OG1 : rot -22:sc= 0.242! USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.683 -7.962 2.503 1.00 0.00 N ATOM 2 CA CYS A 1 1.394 -7.339 2.250 1.00 0.00 C ATOM 3 C CYS A 1 1.556 -5.825 2.400 1.00 0.00 C ATOM 4 O CYS A 1 0.894 -5.206 3.233 1.00 0.00 O ATOM 5 CB CYS A 1 0.308 -7.891 3.175 1.00 0.00 C ATOM 6 SG CYS A 1 -1.241 -6.916 3.210 1.00 0.00 S ATOM 0 H1 CYS A 1 2.595 -8.994 2.406 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.380 -7.608 1.817 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.997 -7.731 3.467 1.00 0.00 H new ATOM 0 HA CYS A 1 1.067 -7.570 1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.072 -8.910 2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.708 -7.948 4.188 1.00 0.00 H new ATOM 12 N LYS A 2 2.437 -5.272 1.581 1.00 0.00 N ATOM 13 CA LYS A 2 2.693 -3.841 1.612 1.00 0.00 C ATOM 14 C LYS A 2 3.807 -3.505 0.618 1.00 0.00 C ATOM 15 O LYS A 2 4.976 -3.798 0.869 1.00 0.00 O ATOM 16 CB LYS A 2 2.985 -3.380 3.041 1.00 0.00 C ATOM 17 CG LYS A 2 2.142 -2.156 3.406 1.00 0.00 C ATOM 18 CD LYS A 2 2.750 -0.878 2.826 1.00 0.00 C ATOM 19 CE LYS A 2 3.055 0.135 3.932 1.00 0.00 C ATOM 20 NZ LYS A 2 4.493 0.108 4.275 1.00 0.00 N ATOM 0 H LYS A 2 2.983 -5.788 0.891 1.00 0.00 H new ATOM 0 HA LYS A 2 1.807 -3.289 1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.776 -4.191 3.738 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.044 -3.140 3.140 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.127 -2.284 3.029 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.071 -2.069 4.490 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.666 -1.119 2.286 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.061 -0.438 2.105 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.771 1.136 3.605 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.460 -0.092 4.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.684 0.801 5.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.753 -0.843 4.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.055 0.347 3.433 1.00 0.00 H new ATOM 33 N PHE A 3 3.406 -2.897 -0.488 1.00 0.00 N ATOM 34 CA PHE A 3 4.356 -2.518 -1.520 1.00 0.00 C ATOM 35 C PHE A 3 4.971 -1.149 -1.223 1.00 0.00 C ATOM 36 O PHE A 3 6.174 -1.043 -0.989 1.00 0.00 O ATOM 37 CB PHE A 3 3.579 -2.439 -2.835 1.00 0.00 C ATOM 38 CG PHE A 3 3.968 -3.515 -3.853 1.00 0.00 C ATOM 39 CD1 PHE A 3 5.119 -3.389 -4.566 1.00 0.00 C ATOM 40 CD2 PHE A 3 3.164 -4.594 -4.043 1.00 0.00 C ATOM 41 CE1 PHE A 3 5.481 -4.385 -5.511 1.00 0.00 C ATOM 42 CE2 PHE A 3 3.526 -5.592 -4.987 1.00 0.00 C ATOM 43 CZ PHE A 3 4.677 -5.466 -5.701 1.00 0.00 C ATOM 0 H PHE A 3 2.436 -2.657 -0.692 1.00 0.00 H new ATOM 0 HA PHE A 3 5.164 -3.248 -1.567 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.513 -2.524 -2.621 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.738 -1.457 -3.281 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.758 -2.532 -4.414 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.250 -4.693 -3.476 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.394 -4.285 -6.079 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.888 -6.450 -5.138 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.953 -6.224 -6.419 1.00 0.00 H new ATOM 53 N ALA A 4 4.120 -0.136 -1.240 1.00 0.00 N ATOM 54 CA ALA A 4 4.563 1.222 -0.977 1.00 0.00 C ATOM 55 C ALA A 4 3.355 2.159 -0.972 1.00 0.00 C ATOM 56 O ALA A 4 3.039 2.775 -1.990 1.00 0.00 O ATOM 57 CB ALA A 4 5.613 1.627 -2.014 1.00 0.00 C ATOM 0 H ALA A 4 3.123 -0.228 -1.432 1.00 0.00 H new ATOM 0 HA ALA A 4 5.032 1.288 0.005 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.945 2.646 -1.816 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.465 0.949 -1.953 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.178 1.574 -3.012 1.00 0.00 H new HETATM 63 N DTR A 5 2.710 2.239 0.182 1.00 0.00 N HETATM 64 CA DTR A 5 1.544 3.089 0.331 1.00 0.00 C HETATM 65 CB DTR A 5 2.066 4.526 0.427 1.00 0.00 C HETATM 66 CG DTR A 5 3.474 4.637 1.012 1.00 0.00 C HETATM 67 CD1 DTR A 5 3.828 4.733 2.303 1.00 0.00 C HETATM 68 NE1 DTR A 5 5.198 4.815 2.448 1.00 0.00 N HETATM 69 CE2 DTR A 5 5.753 4.768 1.173 1.00 0.00 C HETATM 70 CZ2 DTR A 5 7.099 4.818 0.789 1.00 0.00 C HETATM 71 CH2 DTR A 5 7.357 4.749 -0.585 1.00 0.00 C HETATM 72 CZ3 DTR A 5 6.299 4.638 -1.479 1.00 0.00 C HETATM 73 CE3 DTR A 5 4.949 4.587 -1.112 1.00 0.00 C HETATM 74 CD2 DTR A 5 4.714 4.657 0.273 1.00 0.00 C HETATM 75 C DTR A 5 0.788 2.642 1.585 1.00 0.00 C HETATM 76 O DTR A 5 1.354 2.609 2.675 1.00 0.00 O HETATM 0 HZ3 DTR A 5 6.537 4.587 -2.541 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 7.902 4.906 1.521 1.00 0.00 H new HETATM 0 HH2 DTR A 5 8.383 4.782 -0.952 1.00 0.00 H new HETATM 0 HE3 DTR A 5 4.144 4.500 -1.842 1.00 0.00 H new HETATM 0 HE1 DTR A 5 5.709 4.895 3.327 1.00 0.00 H new HETATM 0 HD1 DTR A 5 3.122 4.745 3.133 1.00 0.00 H new HETATM 0 HB3 DTR A 5 2.061 4.971 -0.568 1.00 0.00 H new HETATM 0 HB2 DTR A 5 1.381 5.110 1.041 1.00 0.00 H new HETATM 0 HA DTR A 5 0.846 3.025 -0.504 1.00 0.00 H new HETATM 87 N IAM A 6 -0.479 2.308 1.387 1.00 0.00 N HETATM 88 CA IAM A 6 -1.318 1.865 2.487 1.00 0.00 C HETATM 89 CB IAM A 6 -1.483 3.057 3.433 1.00 0.00 C HETATM 90 CG IAM A 6 -2.167 4.266 2.794 1.00 0.00 C HETATM 91 CD1 IAM A 6 -1.561 4.930 1.772 1.00 0.00 C HETATM 92 CE1 IAM A 6 -2.196 6.053 1.178 1.00 0.00 C HETATM 93 CZ IAM A 6 -3.408 6.465 1.632 1.00 0.00 C HETATM 94 CE2 IAM A 6 -4.016 5.804 2.653 1.00 0.00 C HETATM 95 CD2 IAM A 6 -3.380 4.680 3.247 1.00 0.00 C HETATM 96 CT IAM A 6 -4.098 7.682 0.988 1.00 0.00 C HETATM 97 NH IAM A 6 -5.115 8.219 1.917 1.00 0.00 N HETATM 98 CI IAM A 6 -4.971 9.588 2.461 1.00 0.00 C HETATM 99 CK1 IAM A 6 -3.578 9.744 3.098 1.00 0.00 C HETATM 100 CK2 IAM A 6 -6.055 9.835 3.524 1.00 0.00 C HETATM 101 C IAM A 6 -2.696 1.431 1.986 1.00 0.00 C HETATM 102 O IAM A 6 -3.177 0.354 2.337 1.00 0.00 O HETATM 0 HK23 IAM A 6 -7.040 9.726 3.071 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -5.945 9.111 4.331 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -5.949 10.843 3.925 1.00 0.00 H new HETATM 0 HK13 IAM A 6 -3.463 9.019 3.904 1.00 0.00 H new HETATM 0 HK12 IAM A 6 -2.811 9.571 2.343 1.00 0.00 H new HETATM 0 HK11 IAM A 6 -3.472 10.752 3.499 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -3.361 8.450 0.755 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -4.566 7.393 0.047 1.00 0.00 H new HETATM 0 HI IAM A 6 -5.083 10.313 1.655 1.00 0.00 H new HETATM 0 HH IAM A 6 -5.916 7.646 2.183 1.00 0.00 H new HETATM 0 HE2 IAM A 6 -4.989 6.135 3.015 1.00 0.00 H new HETATM 0 HE1 IAM A 6 -1.711 6.584 0.359 1.00 0.00 H new HETATM 0 HD2 IAM A 6 -3.865 4.150 4.066 1.00 0.00 H new HETATM 0 HD1 IAM A 6 -0.588 4.600 1.409 1.00 0.00 H new HETATM 0 HB1 IAM A 6 -2.062 2.742 4.301 1.00 0.00 H new HETATM 0 HB IAM A 6 -0.501 3.358 3.797 1.00 0.00 H new HETATM 0 HA IAM A 6 -0.858 1.012 2.985 1.00 0.00 H new ATOM 121 N THR A 7 -3.293 2.292 1.174 1.00 0.00 N ATOM 122 CA THR A 7 -4.607 2.012 0.622 1.00 0.00 C ATOM 123 C THR A 7 -4.602 0.668 -0.112 1.00 0.00 C ATOM 124 O THR A 7 -4.548 -0.386 0.519 1.00 0.00 O ATOM 125 CB THR A 7 -5.006 3.189 -0.272 1.00 0.00 C ATOM 126 OG1 THR A 7 -5.172 4.273 0.638 1.00 0.00 O ATOM 127 CG2 THR A 7 -6.391 3.009 -0.894 1.00 0.00 C ATOM 0 H THR A 7 -2.890 3.184 0.886 1.00 0.00 H new ATOM 0 HA THR A 7 -5.354 1.915 1.410 1.00 0.00 H new ATOM 0 HB THR A 7 -4.267 3.311 -1.064 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.430 5.079 0.143 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.624 3.872 -1.518 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.401 2.106 -1.504 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.136 2.921 -0.103 1.00 0.00 H new HETATM 135 N IYR A 8 -4.658 0.751 -1.433 1.00 0.00 N HETATM 136 CA IYR A 8 -4.661 -0.443 -2.258 1.00 0.00 C HETATM 137 CB IYR A 8 -4.026 -0.041 -3.621 1.00 0.00 C HETATM 138 CC IYR A 8 -3.061 1.151 -3.607 1.00 0.00 C HETATM 139 CD IYR A 8 -2.993 2.001 -4.714 1.00 0.00 C HETATM 140 CE IYR A 8 -2.121 3.087 -4.710 1.00 0.00 C HETATM 141 IE IYR A 8 -2.026 4.360 -6.416 1.00 0.00 I HETATM 142 CF IYR A 8 -1.315 3.326 -3.601 1.00 0.00 C HETATM 143 OF IYR A 8 -0.456 4.389 -3.597 1.00 0.00 O HETATM 144 CG IYR A 8 -1.380 2.485 -2.494 1.00 0.00 C HETATM 145 CH IYR A 8 -2.252 1.399 -2.494 1.00 0.00 C HETATM 146 C IYR A 8 -3.791 -1.540 -1.638 1.00 0.00 C HETATM 147 O IYR A 8 -4.272 -2.341 -0.839 1.00 0.00 O HETATM 0 HH IYR A 8 -2.304 0.742 -1.626 1.00 0.00 H new HETATM 0 HG IYR A 8 -0.748 2.676 -1.627 1.00 0.00 H new HETATM 0 HF IYR A 8 -0.587 4.918 -4.411 1.00 0.00 H new HETATM 0 HD IYR A 8 -3.624 1.814 -5.583 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -3.493 -0.906 -4.016 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -4.833 0.182 -4.319 1.00 0.00 H new HETATM 0 HA IYR A 8 -5.678 -0.822 -2.360 1.00 0.00 H new HETATM 0 H IYR A 8 -4.281 1.624 -1.801 1.00 0.00 H new ATOM 156 N THR A 9 -2.525 -1.538 -2.031 1.00 0.00 N ATOM 157 CA THR A 9 -1.584 -2.523 -1.522 1.00 0.00 C ATOM 158 C THR A 9 -2.173 -3.931 -1.634 1.00 0.00 C ATOM 159 O THR A 9 -3.155 -4.143 -2.343 1.00 0.00 O ATOM 160 CB THR A 9 -1.215 -2.130 -0.090 1.00 0.00 C ATOM 161 OG1 THR A 9 -2.269 -2.671 0.701 1.00 0.00 O ATOM 162 CG2 THR A 9 -1.308 -0.620 0.144 1.00 0.00 C ATOM 0 H THR A 9 -2.129 -0.872 -2.694 1.00 0.00 H new ATOM 0 HA THR A 9 -0.669 -2.539 -2.115 1.00 0.00 H new ATOM 0 HB THR A 9 -0.203 -2.470 0.131 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.061 -2.809 0.140 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.036 -0.394 1.175 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.626 -0.104 -0.532 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.328 -0.285 -0.044 1.00 0.00 H new ATOM 170 N SER A 10 -1.547 -4.856 -0.921 1.00 0.00 N ATOM 171 CA SER A 10 -1.998 -6.238 -0.930 1.00 0.00 C ATOM 172 C SER A 10 -3.140 -6.424 0.071 1.00 0.00 C ATOM 173 O SER A 10 -4.099 -7.144 -0.200 1.00 0.00 O ATOM 174 CB SER A 10 -0.816 -7.195 -0.632 1.00 0.00 C ATOM 175 OG SER A 10 -1.036 -8.521 -1.123 1.00 0.00 O ATOM 0 H SER A 10 -0.732 -4.676 -0.334 1.00 0.00 H new ATOM 0 HA SER A 10 -2.378 -6.484 -1.922 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.092 -6.793 -1.081 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.650 -7.234 0.444 1.00 0.00 H new ATOM 0 HG SER A 10 -0.261 -9.081 -0.910 1.00 0.00 H new ATOM 181 N CYS A 11 -2.995 -5.763 1.212 1.00 0.00 N ATOM 182 CA CYS A 11 -4.003 -5.846 2.257 1.00 0.00 C ATOM 183 C CYS A 11 -3.550 -4.976 3.431 1.00 0.00 C ATOM 184 O CYS A 11 -2.335 -4.461 3.433 1.00 0.00 O ATOM 185 CB CYS A 11 -4.257 -7.294 2.684 1.00 0.00 C ATOM 186 SG CYS A 11 -2.782 -8.183 3.303 1.00 0.00 S ATOM 0 H CYS A 11 -2.196 -5.169 1.435 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.955 -5.476 1.878 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.020 -7.300 3.462 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.664 -7.842 1.834 1.00 0.00 H new TER 191 CYS A 11