USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=5 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+ 166:sc= -1.23 (180deg=-1.34) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0734 USER MOD Single : A 8 IYR OF : rot -0:sc= 1.08 USER MOD Single : A 9 THR OG1 : rot 140:sc= -0.554 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.192 -6.202 3.002 1.00 0.00 N ATOM 2 CA CYS A 1 3.738 -6.182 3.004 1.00 0.00 C ATOM 3 C CYS A 1 3.267 -5.334 1.822 1.00 0.00 C ATOM 4 O CYS A 1 2.653 -4.285 2.013 1.00 0.00 O ATOM 5 CB CYS A 1 3.182 -5.669 4.334 1.00 0.00 C ATOM 6 SG CYS A 1 1.530 -6.320 4.777 1.00 0.00 S ATOM 0 H1 CYS A 1 5.532 -6.775 3.800 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.532 -6.614 2.110 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.553 -5.231 3.094 1.00 0.00 H new ATOM 0 HA CYS A 1 3.357 -7.197 2.894 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.883 -5.926 5.128 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.130 -4.581 4.294 1.00 0.00 H new ATOM 12 N LYS A 2 3.573 -5.819 0.628 1.00 0.00 N ATOM 13 CA LYS A 2 3.188 -5.117 -0.586 1.00 0.00 C ATOM 14 C LYS A 2 4.102 -3.907 -0.782 1.00 0.00 C ATOM 15 O LYS A 2 4.894 -3.574 0.097 1.00 0.00 O ATOM 16 CB LYS A 2 1.699 -4.764 -0.551 1.00 0.00 C ATOM 17 CG LYS A 2 0.924 -5.548 -1.611 1.00 0.00 C ATOM 18 CD LYS A 2 1.383 -5.167 -3.020 1.00 0.00 C ATOM 19 CE LYS A 2 0.942 -3.745 -3.374 1.00 0.00 C ATOM 20 NZ LYS A 2 -0.336 -3.770 -4.119 1.00 0.00 N ATOM 0 H LYS A 2 4.083 -6.689 0.474 1.00 0.00 H new ATOM 0 HA LYS A 2 3.320 -5.760 -1.456 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.293 -4.982 0.437 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.571 -3.695 -0.719 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.067 -6.617 -1.455 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.143 -5.351 -1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.468 -5.242 -3.086 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.971 -5.870 -3.743 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.828 -3.156 -2.464 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.711 -3.258 -3.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.741 -2.813 -4.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.165 -4.101 -5.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.001 -4.414 -3.646 1.00 0.00 H new ATOM 33 N PHE A 3 3.964 -3.282 -1.943 1.00 0.00 N ATOM 34 CA PHE A 3 4.768 -2.116 -2.266 1.00 0.00 C ATOM 35 C PHE A 3 4.905 -1.193 -1.053 1.00 0.00 C ATOM 36 O PHE A 3 5.969 -1.121 -0.442 1.00 0.00 O ATOM 37 CB PHE A 3 4.041 -1.367 -3.384 1.00 0.00 C ATOM 38 CG PHE A 3 4.844 -1.250 -4.681 1.00 0.00 C ATOM 39 CD1 PHE A 3 5.767 -0.262 -4.820 1.00 0.00 C ATOM 40 CD2 PHE A 3 4.634 -2.133 -5.693 1.00 0.00 C ATOM 41 CE1 PHE A 3 6.515 -0.152 -6.023 1.00 0.00 C ATOM 42 CE2 PHE A 3 5.380 -2.025 -6.896 1.00 0.00 C ATOM 43 CZ PHE A 3 6.304 -1.035 -7.036 1.00 0.00 C ATOM 0 H PHE A 3 3.307 -3.562 -2.671 1.00 0.00 H new ATOM 0 HA PHE A 3 5.769 -2.425 -2.569 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.101 -1.876 -3.596 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.790 -0.366 -3.033 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.932 0.440 -4.016 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.899 -2.917 -5.582 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.250 0.632 -6.133 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.215 -2.728 -7.699 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.870 -0.951 -7.952 1.00 0.00 H new ATOM 53 N ALA A 4 3.813 -0.510 -0.744 1.00 0.00 N ATOM 54 CA ALA A 4 3.798 0.408 0.382 1.00 0.00 C ATOM 55 C ALA A 4 2.602 1.352 0.251 1.00 0.00 C ATOM 56 O ALA A 4 2.194 1.692 -0.858 1.00 0.00 O ATOM 57 CB ALA A 4 5.129 1.160 0.446 1.00 0.00 C ATOM 0 H ALA A 4 2.932 -0.574 -1.254 1.00 0.00 H new ATOM 0 HA ALA A 4 3.686 -0.138 1.319 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.118 1.849 1.291 1.00 0.00 H new ATOM 0 HB2 ALA A 4 5.944 0.447 0.570 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.275 1.721 -0.477 1.00 0.00 H new HETATM 63 N DTR A 5 2.073 1.749 1.399 1.00 0.00 N HETATM 64 CA DTR A 5 0.931 2.648 1.426 1.00 0.00 C HETATM 65 CB DTR A 5 1.443 3.981 1.980 1.00 0.00 C HETATM 66 CG DTR A 5 2.916 3.958 2.390 1.00 0.00 C HETATM 67 CD1 DTR A 5 3.430 3.807 3.619 1.00 0.00 C HETATM 68 NE1 DTR A 5 4.809 3.840 3.600 1.00 0.00 N HETATM 69 CE2 DTR A 5 5.202 4.022 2.279 1.00 0.00 C HETATM 70 CZ2 DTR A 5 6.490 4.121 1.741 1.00 0.00 C HETATM 71 CH2 DTR A 5 6.574 4.304 0.356 1.00 0.00 C HETATM 72 CZ3 DTR A 5 5.410 4.378 -0.401 1.00 0.00 C HETATM 73 CE3 DTR A 5 4.115 4.281 0.122 1.00 0.00 C HETATM 74 CD2 DTR A 5 4.057 4.097 1.514 1.00 0.00 C HETATM 75 C DTR A 5 -0.151 2.011 2.301 1.00 0.00 C HETATM 76 O DTR A 5 0.072 1.762 3.487 1.00 0.00 O HETATM 0 HZ3 DTR A 5 5.513 4.522 -1.477 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 7.380 4.059 2.367 1.00 0.00 H new HETATM 0 HH2 DTR A 5 7.547 4.388 -0.127 1.00 0.00 H new HETATM 0 HE3 DTR A 5 3.223 4.343 -0.501 1.00 0.00 H new HETATM 0 HE1 DTR A 5 5.427 3.748 4.407 1.00 0.00 H new HETATM 0 HD1 DTR A 5 2.833 3.675 4.521 1.00 0.00 H new HETATM 0 HB3 DTR A 5 1.298 4.756 1.227 1.00 0.00 H new HETATM 0 HB2 DTR A 5 0.840 4.259 2.844 1.00 0.00 H new HETATM 0 HA DTR A 5 0.489 2.824 0.446 1.00 0.00 H new HETATM 87 N IAM A 6 -1.297 1.765 1.685 1.00 0.00 N HETATM 88 CA IAM A 6 -2.413 1.161 2.393 1.00 0.00 C HETATM 89 CB IAM A 6 -2.873 2.172 3.446 1.00 0.00 C HETATM 90 CG IAM A 6 -3.502 3.437 2.860 1.00 0.00 C HETATM 91 CD1 IAM A 6 -2.774 4.243 2.041 1.00 0.00 C HETATM 92 CE1 IAM A 6 -3.357 5.417 1.496 1.00 0.00 C HETATM 93 CZ IAM A 6 -4.645 5.737 1.795 1.00 0.00 C HETATM 94 CE2 IAM A 6 -5.374 4.933 2.614 1.00 0.00 C HETATM 95 CD2 IAM A 6 -4.789 3.757 3.158 1.00 0.00 C HETATM 96 CT IAM A 6 -5.279 7.009 1.205 1.00 0.00 C HETATM 97 NH IAM A 6 -4.634 7.323 -0.088 1.00 0.00 N HETATM 98 CI IAM A 6 -3.952 8.622 -0.279 1.00 0.00 C HETATM 99 CK1 IAM A 6 -2.718 8.695 0.638 1.00 0.00 C HETATM 100 CK2 IAM A 6 -4.920 9.766 0.068 1.00 0.00 C HETATM 101 C IAM A 6 -3.574 0.872 1.440 1.00 0.00 C HETATM 102 O IAM A 6 -4.213 -0.176 1.534 1.00 0.00 O HETATM 0 HK23 IAM A 6 -5.792 9.715 -0.584 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -5.237 9.672 1.107 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -4.418 10.723 -0.073 1.00 0.00 H new HETATM 0 HK13 IAM A 6 -3.031 8.599 1.678 1.00 0.00 H new HETATM 0 HK12 IAM A 6 -2.032 7.885 0.390 1.00 0.00 H new HETATM 0 HK11 IAM A 6 -2.216 9.652 0.497 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -6.350 6.863 1.064 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -5.159 7.843 1.896 1.00 0.00 H new HETATM 0 HI IAM A 6 -3.637 8.717 -1.318 1.00 0.00 H new HETATM 0 HH IAM A 6 -4.659 6.644 -0.849 1.00 0.00 H new HETATM 0 HE2 IAM A 6 -6.406 5.190 2.853 1.00 0.00 H new HETATM 0 HE1 IAM A 6 -2.773 6.061 0.839 1.00 0.00 H new HETATM 0 HD2 IAM A 6 -5.373 3.112 3.814 1.00 0.00 H new HETATM 0 HD1 IAM A 6 -1.742 3.987 1.803 1.00 0.00 H new HETATM 0 HB1 IAM A 6 -3.596 1.691 4.105 1.00 0.00 H new HETATM 0 HB IAM A 6 -2.019 2.455 4.061 1.00 0.00 H new HETATM 0 HA IAM A 6 -2.103 0.217 2.842 1.00 0.00 H new ATOM 121 N THR A 7 -3.813 1.818 0.544 1.00 0.00 N ATOM 122 CA THR A 7 -4.886 1.677 -0.426 1.00 0.00 C ATOM 123 C THR A 7 -4.557 0.570 -1.428 1.00 0.00 C ATOM 124 O THR A 7 -4.719 -0.613 -1.130 1.00 0.00 O ATOM 125 CB THR A 7 -5.114 3.041 -1.081 1.00 0.00 C ATOM 126 OG1 THR A 7 -5.911 3.751 -0.136 1.00 0.00 O ATOM 127 CG2 THR A 7 -6.002 2.952 -2.325 1.00 0.00 C ATOM 0 H THR A 7 -3.282 2.686 0.469 1.00 0.00 H new ATOM 0 HA THR A 7 -5.815 1.372 0.055 1.00 0.00 H new ATOM 0 HB THR A 7 -4.153 3.479 -1.351 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.105 4.648 -0.480 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.132 3.947 -2.751 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.532 2.300 -3.062 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.975 2.545 -2.049 1.00 0.00 H new HETATM 135 N IYR A 8 -4.101 0.993 -2.598 1.00 0.00 N HETATM 136 CA IYR A 8 -3.747 0.052 -3.648 1.00 0.00 C HETATM 137 CB IYR A 8 -2.620 0.724 -4.485 1.00 0.00 C HETATM 138 CC IYR A 8 -1.934 1.944 -3.861 1.00 0.00 C HETATM 139 CD IYR A 8 -2.387 3.230 -4.171 1.00 0.00 C HETATM 140 CE IYR A 8 -1.770 4.345 -3.609 1.00 0.00 C HETATM 141 IE IYR A 8 -2.469 6.293 -4.112 1.00 0.00 I HETATM 142 CF IYR A 8 -0.702 4.179 -2.733 1.00 0.00 C HETATM 143 OF IYR A 8 -0.094 5.272 -2.182 1.00 0.00 O HETATM 144 CG IYR A 8 -0.248 2.903 -2.415 1.00 0.00 C HETATM 145 CH IYR A 8 -0.864 1.785 -2.976 1.00 0.00 C HETATM 146 C IYR A 8 -3.187 -1.245 -3.057 1.00 0.00 C HETATM 147 O IYR A 8 -3.571 -2.337 -3.471 1.00 0.00 O HETATM 0 HH IYR A 8 -0.510 0.785 -2.724 1.00 0.00 H new HETATM 0 HG IYR A 8 0.589 2.777 -1.728 1.00 0.00 H new HETATM 0 HF IYR A 8 -0.528 6.087 -2.510 1.00 0.00 H new HETATM 0 HD IYR A 8 -3.226 3.360 -4.855 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -1.857 -0.026 -4.693 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -3.041 1.024 -5.444 1.00 0.00 H new HETATM 0 HA IYR A 8 -4.628 -0.190 -4.242 1.00 0.00 H new HETATM 0 H IYR A 8 -3.622 1.891 -2.535 1.00 0.00 H new ATOM 156 N THR A 9 -2.287 -1.079 -2.099 1.00 0.00 N ATOM 157 CA THR A 9 -1.668 -2.221 -1.447 1.00 0.00 C ATOM 158 C THR A 9 -2.740 -3.160 -0.887 1.00 0.00 C ATOM 159 O THR A 9 -3.932 -2.940 -1.094 1.00 0.00 O ATOM 160 CB THR A 9 -0.706 -1.693 -0.380 1.00 0.00 C ATOM 161 OG1 THR A 9 -1.553 -1.019 0.549 1.00 0.00 O ATOM 162 CG2 THR A 9 0.215 -0.594 -0.913 1.00 0.00 C ATOM 0 H THR A 9 -1.971 -0.171 -1.758 1.00 0.00 H new ATOM 0 HA THR A 9 -1.094 -2.818 -2.156 1.00 0.00 H new ATOM 0 HB THR A 9 -0.103 -2.516 0.003 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.248 -1.202 1.462 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.876 -0.255 -0.116 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.811 -0.987 -1.737 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.385 0.244 -1.267 1.00 0.00 H new ATOM 170 N SER A 10 -2.277 -4.185 -0.190 1.00 0.00 N ATOM 171 CA SER A 10 -3.180 -5.160 0.400 1.00 0.00 C ATOM 172 C SER A 10 -3.152 -5.040 1.925 1.00 0.00 C ATOM 173 O SER A 10 -4.167 -5.253 2.587 1.00 0.00 O ATOM 174 CB SER A 10 -2.813 -6.590 -0.067 1.00 0.00 C ATOM 175 OG SER A 10 -3.908 -7.506 0.035 1.00 0.00 O ATOM 0 H SER A 10 -1.287 -4.363 -0.019 1.00 0.00 H new ATOM 0 HA SER A 10 -4.197 -4.957 0.064 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.472 -6.553 -1.102 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.980 -6.959 0.530 1.00 0.00 H new ATOM 0 HG SER A 10 -3.623 -8.392 -0.273 1.00 0.00 H new ATOM 181 N CYS A 11 -1.979 -4.703 2.440 1.00 0.00 N ATOM 182 CA CYS A 11 -1.805 -4.554 3.873 1.00 0.00 C ATOM 183 C CYS A 11 -2.946 -3.683 4.407 1.00 0.00 C ATOM 184 O CYS A 11 -3.160 -2.491 3.883 1.00 0.00 O ATOM 185 CB CYS A 11 -0.433 -3.974 4.220 1.00 0.00 C ATOM 186 SG CYS A 11 0.453 -4.845 5.564 1.00 0.00 S ATOM 0 H CYS A 11 -1.139 -4.529 1.889 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.842 -5.533 4.350 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.189 -3.989 3.325 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.557 -2.929 4.504 1.00 0.00 H new TER 191 CYS A 11