USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 94 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 PHE 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 Set 1.1: A 1 CYS N :NH3+ -137:sc= 0.125 (180deg=0) USER MOD Set 1.2: A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.52 USER MOD Single : A 8 IYR OF : rot 7:sc= 1.05 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.326 -5.485 -4.605 1.00 0.00 N ATOM 2 CA CYS A 1 1.945 -5.792 -3.326 1.00 0.00 C ATOM 3 C CYS A 1 2.073 -4.491 -2.530 1.00 0.00 C ATOM 4 O CYS A 1 1.316 -3.548 -2.751 1.00 0.00 O ATOM 5 CB CYS A 1 3.295 -6.488 -3.504 1.00 0.00 C ATOM 6 SG CYS A 1 3.709 -7.707 -2.203 1.00 0.00 S ATOM 0 H1 CYS A 1 0.612 -6.208 -4.827 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.870 -4.552 -4.555 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.053 -5.476 -5.349 1.00 0.00 H new ATOM 0 HA CYS A 1 1.319 -6.494 -2.775 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.303 -6.992 -4.470 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.077 -5.730 -3.534 1.00 0.00 H new ATOM 12 N LYS A 2 3.038 -4.483 -1.622 1.00 0.00 N ATOM 13 CA LYS A 2 3.275 -3.314 -0.793 1.00 0.00 C ATOM 14 C LYS A 2 2.204 -3.241 0.297 1.00 0.00 C ATOM 15 O LYS A 2 1.187 -2.569 0.127 1.00 0.00 O ATOM 16 CB LYS A 2 3.363 -2.053 -1.656 1.00 0.00 C ATOM 17 CG LYS A 2 4.754 -1.424 -1.570 1.00 0.00 C ATOM 18 CD LYS A 2 5.722 -2.096 -2.547 1.00 0.00 C ATOM 19 CE LYS A 2 6.100 -1.144 -3.685 1.00 0.00 C ATOM 20 NZ LYS A 2 7.532 -1.286 -4.023 1.00 0.00 N ATOM 0 H LYS A 2 3.665 -5.268 -1.442 1.00 0.00 H new ATOM 0 HA LYS A 2 4.238 -3.394 -0.289 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.136 -2.301 -2.693 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.613 -1.332 -1.330 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.689 -0.359 -1.792 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.136 -1.516 -0.553 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.621 -2.410 -2.016 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.264 -2.996 -2.958 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.490 -1.357 -4.563 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.889 -0.115 -3.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.772 -0.634 -4.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.110 -1.061 -3.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.723 -2.263 -4.323 1.00 0.00 H new ATOM 33 N PHE A 3 2.468 -3.940 1.391 1.00 0.00 N ATOM 34 CA PHE A 3 1.539 -3.962 2.507 1.00 0.00 C ATOM 35 C PHE A 3 1.678 -2.701 3.362 1.00 0.00 C ATOM 36 O PHE A 3 1.043 -2.582 4.408 1.00 0.00 O ATOM 37 CB PHE A 3 1.892 -5.182 3.358 1.00 0.00 C ATOM 38 CG PHE A 3 0.680 -6.005 3.803 1.00 0.00 C ATOM 39 CD1 PHE A 3 -0.348 -6.220 2.940 1.00 0.00 C ATOM 40 CD2 PHE A 3 0.632 -6.518 5.062 1.00 0.00 C ATOM 41 CE1 PHE A 3 -1.473 -6.984 3.352 1.00 0.00 C ATOM 42 CE2 PHE A 3 -0.492 -7.281 5.474 1.00 0.00 C ATOM 43 CZ PHE A 3 -1.522 -7.497 4.611 1.00 0.00 C ATOM 0 H PHE A 3 3.312 -4.495 1.528 1.00 0.00 H new ATOM 0 HA PHE A 3 0.515 -4.006 2.137 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.566 -5.824 2.791 1.00 0.00 H new ATOM 0 HB3 PHE A 3 2.437 -4.850 4.242 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.310 -5.810 1.941 1.00 0.00 H new ATOM 0 HD2 PHE A 3 1.448 -6.345 5.748 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -2.289 -7.157 2.666 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -0.530 -7.690 6.473 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.378 -8.076 4.926 1.00 0.00 H new ATOM 53 N PHE A 4 2.516 -1.792 2.885 1.00 0.00 N ATOM 54 CA PHE A 4 2.748 -0.544 3.593 1.00 0.00 C ATOM 55 C PHE A 4 3.412 0.489 2.681 1.00 0.00 C ATOM 56 O PHE A 4 3.896 0.149 1.602 1.00 0.00 O ATOM 57 CB PHE A 4 3.688 -0.859 4.758 1.00 0.00 C ATOM 58 CG PHE A 4 4.769 -1.890 4.425 1.00 0.00 C ATOM 59 CD1 PHE A 4 5.865 -1.520 3.710 1.00 0.00 C ATOM 60 CD2 PHE A 4 4.632 -3.176 4.844 1.00 0.00 C ATOM 61 CE1 PHE A 4 6.867 -2.476 3.400 1.00 0.00 C ATOM 62 CE2 PHE A 4 5.635 -4.134 4.535 1.00 0.00 C ATOM 63 CZ PHE A 4 6.731 -3.763 3.820 1.00 0.00 C ATOM 0 H PHE A 4 3.042 -1.895 2.017 1.00 0.00 H new ATOM 0 HA PHE A 4 1.800 -0.129 3.936 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.168 0.064 5.083 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.098 -1.225 5.599 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.973 -0.498 3.378 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.761 -3.469 5.411 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.737 -2.182 2.831 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.527 -5.156 4.868 1.00 0.00 H new ATOM 0 HZ PHE A 4 7.494 -4.491 3.585 1.00 0.00 H new HETATM 73 N DTR A 5 3.415 1.729 3.148 1.00 0.00 N HETATM 74 CA DTR A 5 4.012 2.813 2.387 1.00 0.00 C HETATM 75 CB DTR A 5 4.079 4.017 3.330 1.00 0.00 C HETATM 76 CG DTR A 5 5.138 3.889 4.426 1.00 0.00 C HETATM 77 CD1 DTR A 5 5.309 2.885 5.298 1.00 0.00 C HETATM 78 NE1 DTR A 5 6.374 3.122 6.143 1.00 0.00 N HETATM 79 CE2 DTR A 5 6.918 4.352 5.788 1.00 0.00 C HETATM 80 CZ2 DTR A 5 8.010 5.033 6.342 1.00 0.00 C HETATM 81 CH2 DTR A 5 8.328 6.269 5.768 1.00 0.00 C HETATM 82 CZ3 DTR A 5 7.570 6.751 4.708 1.00 0.00 C HETATM 83 CE3 DTR A 5 6.476 6.084 4.142 1.00 0.00 C HETATM 84 CD2 DTR A 5 6.176 4.845 4.735 1.00 0.00 C HETATM 85 C DTR A 5 3.139 3.065 1.156 1.00 0.00 C HETATM 86 O DTR A 5 2.125 2.396 0.962 1.00 0.00 O HETATM 0 HZ3 DTR A 5 7.846 7.717 4.287 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 8.581 4.622 7.175 1.00 0.00 H new HETATM 0 HH2 DTR A 5 9.166 6.851 6.151 1.00 0.00 H new HETATM 0 HE3 DTR A 5 5.904 6.492 3.309 1.00 0.00 H new HETATM 0 HE1 DTR A 5 6.702 2.509 6.889 1.00 0.00 H new HETATM 0 HD1 DTR A 5 4.684 1.992 5.335 1.00 0.00 H new HETATM 0 HB3 DTR A 5 4.283 4.913 2.744 1.00 0.00 H new HETATM 0 HB2 DTR A 5 3.103 4.156 3.796 1.00 0.00 H new HETATM 0 HA DTR A 5 5.017 2.593 2.028 1.00 0.00 H new HETATM 0 H DTR A 5 3.139 1.879 4.118 1.00 0.00 H new HETATM 97 N IAM A 6 3.564 4.032 0.356 1.00 0.00 N HETATM 98 CA IAM A 6 2.833 4.380 -0.850 1.00 0.00 C HETATM 99 CB IAM A 6 2.813 3.133 -1.736 1.00 0.00 C HETATM 100 CG IAM A 6 1.830 3.217 -2.906 1.00 0.00 C HETATM 101 CD1 IAM A 6 1.430 4.431 -3.372 1.00 0.00 C HETATM 102 CE1 IAM A 6 0.517 4.510 -4.457 1.00 0.00 C HETATM 103 CZ IAM A 6 0.043 3.371 -5.030 1.00 0.00 C HETATM 104 CE2 IAM A 6 0.444 2.157 -4.565 1.00 0.00 C HETATM 105 CD2 IAM A 6 1.357 2.079 -3.479 1.00 0.00 C HETATM 106 CT IAM A 6 -0.944 3.455 -6.207 1.00 0.00 C HETATM 107 NH IAM A 6 -0.258 3.052 -7.453 1.00 0.00 N HETATM 108 CI IAM A 6 0.069 4.066 -8.480 1.00 0.00 C HETATM 109 CK1 IAM A 6 0.976 5.147 -7.863 1.00 0.00 C HETATM 110 CK2 IAM A 6 -1.229 4.713 -8.993 1.00 0.00 C HETATM 111 C IAM A 6 1.393 4.782 -0.523 1.00 0.00 C HETATM 112 O IAM A 6 1.075 5.969 -0.460 1.00 0.00 O HETATM 0 HK23 IAM A 6 -1.869 3.947 -9.430 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -1.750 5.191 -8.163 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -0.989 5.460 -9.750 1.00 0.00 H new HETATM 0 HK13 IAM A 6 0.458 5.626 -7.032 1.00 0.00 H new HETATM 0 HK12 IAM A 6 1.896 4.687 -7.501 1.00 0.00 H new HETATM 0 HK11 IAM A 6 1.217 5.894 -8.619 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -1.801 2.806 -6.024 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -1.328 4.471 -6.302 1.00 0.00 H new HETATM 0 HI IAM A 6 0.588 3.589 -9.311 1.00 0.00 H new HETATM 0 HH IAM A 6 -0.010 2.074 -7.605 1.00 0.00 H new HETATM 0 HE2 IAM A 6 0.065 1.245 -5.025 1.00 0.00 H new HETATM 0 HE1 IAM A 6 0.196 5.483 -4.830 1.00 0.00 H new HETATM 0 HD2 IAM A 6 1.678 1.107 -3.106 1.00 0.00 H new HETATM 0 HD1 IAM A 6 1.810 5.343 -2.912 1.00 0.00 H new HETATM 0 HB1 IAM A 6 3.815 2.963 -2.129 1.00 0.00 H new HETATM 0 HB IAM A 6 2.559 2.268 -1.123 1.00 0.00 H new HETATM 0 HA IAM A 6 3.313 5.224 -1.345 1.00 0.00 H new ATOM 131 N THR A 7 0.562 3.770 -0.323 1.00 0.00 N ATOM 132 CA THR A 7 -0.837 4.003 -0.005 1.00 0.00 C ATOM 133 C THR A 7 -1.382 2.869 0.865 1.00 0.00 C ATOM 134 O THR A 7 -0.630 2.230 1.601 1.00 0.00 O ATOM 135 CB THR A 7 -1.600 4.180 -1.319 1.00 0.00 C ATOM 136 OG1 THR A 7 -2.928 4.495 -0.911 1.00 0.00 O ATOM 137 CG2 THR A 7 -1.746 2.868 -2.092 1.00 0.00 C ATOM 0 H THR A 7 0.830 2.787 -0.375 1.00 0.00 H new ATOM 0 HA THR A 7 -0.961 4.912 0.584 1.00 0.00 H new ATOM 0 HB THR A 7 -1.085 4.912 -1.942 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.491 4.628 -1.702 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.295 3.049 -3.016 1.00 0.00 H new ATOM 0 HG22 THR A 7 -0.758 2.473 -2.328 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.289 2.145 -1.483 1.00 0.00 H new HETATM 145 N IYR A 8 -2.684 2.653 0.753 1.00 0.00 N HETATM 146 CA IYR A 8 -3.338 1.606 1.521 1.00 0.00 C HETATM 147 CB IYR A 8 -4.764 1.441 0.918 1.00 0.00 C HETATM 148 CC IYR A 8 -5.893 2.222 1.600 1.00 0.00 C HETATM 149 CD IYR A 8 -6.512 3.280 0.927 1.00 0.00 C HETATM 150 CE IYR A 8 -7.539 3.992 1.537 1.00 0.00 C HETATM 151 IE IYR A 8 -8.456 5.608 0.494 1.00 0.00 I HETATM 152 CF IYR A 8 -7.955 3.652 2.821 1.00 0.00 C HETATM 153 OF IYR A 8 -8.961 4.354 3.423 1.00 0.00 O HETATM 154 CG IYR A 8 -7.345 2.598 3.498 1.00 0.00 C HETATM 155 CH IYR A 8 -6.317 1.882 2.889 1.00 0.00 C HETATM 156 C IYR A 8 -2.603 0.273 1.366 1.00 0.00 C HETATM 157 O IYR A 8 -1.762 0.122 0.482 1.00 0.00 O HETATM 0 HH IYR A 8 -5.842 1.055 3.418 1.00 0.00 H new HETATM 0 HG IYR A 8 -7.672 2.334 4.504 1.00 0.00 H new HETATM 0 HF IYR A 8 -9.350 4.984 2.781 1.00 0.00 H new HETATM 0 HD IYR A 8 -6.188 3.547 -0.079 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -4.727 1.740 -0.129 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -5.022 0.382 0.938 1.00 0.00 H new HETATM 0 HA IYR A 8 -3.353 1.873 2.578 1.00 0.00 H new HETATM 0 H IYR A 8 -3.181 3.111 -0.011 1.00 0.00 H new ATOM 166 N THR A 9 -2.947 -0.661 2.241 1.00 0.00 N ATOM 167 CA THR A 9 -2.331 -1.976 2.214 1.00 0.00 C ATOM 168 C THR A 9 -2.878 -2.796 1.044 1.00 0.00 C ATOM 169 O THR A 9 -4.056 -2.691 0.703 1.00 0.00 O ATOM 170 CB THR A 9 -2.560 -2.634 3.576 1.00 0.00 C ATOM 171 OG1 THR A 9 -3.923 -3.045 3.540 1.00 0.00 O ATOM 172 CG2 THR A 9 -2.502 -1.630 4.729 1.00 0.00 C ATOM 0 H THR A 9 -3.645 -0.532 2.973 1.00 0.00 H new ATOM 0 HA THR A 9 -1.256 -1.906 2.048 1.00 0.00 H new ATOM 0 HB THR A 9 -1.811 -3.410 3.734 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.155 -3.483 4.385 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.671 -2.149 5.672 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.522 -1.153 4.747 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.272 -0.871 4.590 1.00 0.00 H new ATOM 180 N SER A 10 -1.999 -3.598 0.461 1.00 0.00 N ATOM 181 CA SER A 10 -2.379 -4.437 -0.663 1.00 0.00 C ATOM 182 C SER A 10 -1.992 -5.890 -0.386 1.00 0.00 C ATOM 183 O SER A 10 -2.828 -6.693 0.023 1.00 0.00 O ATOM 184 CB SER A 10 -1.732 -3.913 -1.970 1.00 0.00 C ATOM 185 OG SER A 10 -2.004 -4.750 -3.100 1.00 0.00 O ATOM 0 H SER A 10 -1.024 -3.685 0.746 1.00 0.00 H new ATOM 0 HA SER A 10 -3.461 -4.397 -0.792 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.098 -2.907 -2.173 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.654 -3.838 -1.831 1.00 0.00 H new ATOM 0 HG SER A 10 -1.575 -4.374 -3.897 1.00 0.00 H new ATOM 191 N CYS A 11 -0.720 -6.185 -0.621 1.00 0.00 N ATOM 192 CA CYS A 11 -0.212 -7.529 -0.402 1.00 0.00 C ATOM 193 C CYS A 11 -0.790 -8.053 0.914 1.00 0.00 C ATOM 194 O CYS A 11 -2.022 -7.732 1.262 1.00 0.00 O ATOM 195 CB CYS A 11 1.317 -7.562 -0.407 1.00 0.00 C ATOM 196 SG CYS A 11 2.058 -8.678 -1.654 1.00 0.00 S ATOM 0 H CYS A 11 -0.028 -5.517 -0.960 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.527 -8.178 -1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.687 -6.551 -0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.663 -7.864 0.581 1.00 0.00 H new TER 201 CYS A 11