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 Single : A 1 CYS N :NH3+ -144:sc= 0.113 (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= 0.362! USER MOD Single : A 8 IYR OF : rot 4:sc= 1.03 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.353! USER MOD Single : A 10 SER OG : rot 170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.218 -8.619 -1.910 1.00 0.00 N ATOM 2 CA CYS A 1 4.254 -7.630 -2.364 1.00 0.00 C ATOM 3 C CYS A 1 4.680 -6.263 -1.828 1.00 0.00 C ATOM 4 O CYS A 1 5.851 -6.052 -1.514 1.00 0.00 O ATOM 5 CB CYS A 1 2.830 -7.992 -1.938 1.00 0.00 C ATOM 6 SG CYS A 1 1.599 -7.989 -3.293 1.00 0.00 S ATOM 0 H1 CYS A 1 5.356 -9.335 -2.651 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.125 -8.152 -1.707 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.864 -9.078 -1.047 1.00 0.00 H new ATOM 0 HA CYS A 1 4.241 -7.604 -3.454 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.843 -8.981 -1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.506 -7.290 -1.170 1.00 0.00 H new ATOM 12 N LYS A 2 3.708 -5.367 -1.740 1.00 0.00 N ATOM 13 CA LYS A 2 3.969 -4.025 -1.248 1.00 0.00 C ATOM 14 C LYS A 2 2.885 -3.638 -0.239 1.00 0.00 C ATOM 15 O LYS A 2 2.200 -2.631 -0.415 1.00 0.00 O ATOM 16 CB LYS A 2 4.102 -3.043 -2.413 1.00 0.00 C ATOM 17 CG LYS A 2 5.541 -3.002 -2.934 1.00 0.00 C ATOM 18 CD LYS A 2 6.428 -2.144 -2.028 1.00 0.00 C ATOM 19 CE LYS A 2 7.397 -1.297 -2.854 1.00 0.00 C ATOM 20 NZ LYS A 2 7.659 -0.006 -2.180 1.00 0.00 N ATOM 0 H LYS A 2 2.738 -5.544 -2.001 1.00 0.00 H new ATOM 0 HA LYS A 2 4.923 -3.991 -0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.428 -3.335 -3.218 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.800 -2.047 -2.090 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.941 -4.014 -2.988 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.553 -2.600 -3.947 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.805 -1.495 -1.413 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.989 -2.786 -1.348 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.333 -1.837 -2.995 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.980 -1.119 -3.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.319 0.557 -2.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.766 0.515 -2.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.077 -0.182 -1.244 1.00 0.00 H new ATOM 33 N PHE A 3 2.763 -4.458 0.794 1.00 0.00 N ATOM 34 CA PHE A 3 1.775 -4.212 1.831 1.00 0.00 C ATOM 35 C PHE A 3 1.648 -2.717 2.126 1.00 0.00 C ATOM 36 O PHE A 3 0.707 -2.068 1.672 1.00 0.00 O ATOM 37 CB PHE A 3 2.263 -4.930 3.091 1.00 0.00 C ATOM 38 CG PHE A 3 1.767 -4.302 4.396 1.00 0.00 C ATOM 39 CD1 PHE A 3 0.444 -4.031 4.561 1.00 0.00 C ATOM 40 CD2 PHE A 3 2.650 -4.016 5.389 1.00 0.00 C ATOM 41 CE1 PHE A 3 -0.015 -3.449 5.772 1.00 0.00 C ATOM 42 CE2 PHE A 3 2.191 -3.434 6.601 1.00 0.00 C ATOM 43 CZ PHE A 3 0.868 -3.163 6.766 1.00 0.00 C ATOM 0 H PHE A 3 3.331 -5.293 0.935 1.00 0.00 H new ATOM 0 HA PHE A 3 0.799 -4.574 1.508 1.00 0.00 H new ATOM 0 HB2 PHE A 3 1.938 -5.970 3.053 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.353 -4.937 3.094 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.257 -4.258 3.771 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.700 -4.231 5.257 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -1.065 -3.233 5.904 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.892 -3.207 7.391 1.00 0.00 H new ATOM 0 HZ PHE A 3 0.519 -2.720 7.687 1.00 0.00 H new ATOM 53 N PHE A 4 2.610 -2.213 2.885 1.00 0.00 N ATOM 54 CA PHE A 4 2.618 -0.805 3.246 1.00 0.00 C ATOM 55 C PHE A 4 2.984 0.067 2.044 1.00 0.00 C ATOM 56 O PHE A 4 2.850 -0.362 0.899 1.00 0.00 O ATOM 57 CB PHE A 4 3.681 -0.628 4.332 1.00 0.00 C ATOM 58 CG PHE A 4 3.157 0.016 5.617 1.00 0.00 C ATOM 59 CD1 PHE A 4 2.278 1.052 5.550 1.00 0.00 C ATOM 60 CD2 PHE A 4 3.571 -0.447 6.827 1.00 0.00 C ATOM 61 CE1 PHE A 4 1.792 1.650 6.742 1.00 0.00 C ATOM 62 CE2 PHE A 4 3.085 0.151 8.020 1.00 0.00 C ATOM 63 CZ PHE A 4 2.206 1.186 7.952 1.00 0.00 C ATOM 0 H PHE A 4 3.389 -2.754 3.260 1.00 0.00 H new ATOM 0 HA PHE A 4 1.629 -0.504 3.592 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.105 -1.603 4.573 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.492 -0.017 3.936 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.950 1.420 4.589 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.269 -1.269 6.881 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.094 2.473 6.688 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.414 -0.216 8.981 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.836 1.640 8.859 1.00 0.00 H new HETATM 73 N DTR A 5 3.435 1.276 2.345 1.00 0.00 N HETATM 74 CA DTR A 5 3.821 2.212 1.304 1.00 0.00 C HETATM 75 CB DTR A 5 4.505 3.386 2.010 1.00 0.00 C HETATM 76 CG DTR A 5 5.926 3.081 2.486 1.00 0.00 C HETATM 77 CD1 DTR A 5 6.319 2.155 3.372 1.00 0.00 C HETATM 78 NE1 DTR A 5 7.688 2.173 3.550 1.00 0.00 N HETATM 79 CE2 DTR A 5 8.200 3.171 2.727 1.00 0.00 C HETATM 80 CZ2 DTR A 5 9.527 3.580 2.548 1.00 0.00 C HETATM 81 CH2 DTR A 5 9.739 4.624 1.641 1.00 0.00 C HETATM 82 CZ3 DTR A 5 8.657 5.191 0.979 1.00 0.00 C HETATM 83 CE3 DTR A 5 7.324 4.794 1.145 1.00 0.00 C HETATM 84 CD2 DTR A 5 7.137 3.744 2.061 1.00 0.00 C HETATM 85 C DTR A 5 2.555 2.624 0.547 1.00 0.00 C HETATM 86 O DTR A 5 1.467 2.128 0.834 1.00 0.00 O HETATM 0 HZ3 DTR A 5 8.860 6.003 0.281 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 10.350 3.110 3.086 1.00 0.00 H new HETATM 0 HH2 DTR A 5 10.748 4.991 1.455 1.00 0.00 H new HETATM 0 HE3 DTR A 5 6.499 5.261 0.608 1.00 0.00 H new HETATM 0 HE1 DTR A 5 8.225 1.567 4.170 1.00 0.00 H new HETATM 0 HD1 DTR A 5 5.642 1.473 3.887 1.00 0.00 H new HETATM 0 HB3 DTR A 5 4.535 4.238 1.331 1.00 0.00 H new HETATM 0 HB2 DTR A 5 3.901 3.683 2.867 1.00 0.00 H new HETATM 0 HA DTR A 5 4.512 1.793 0.572 1.00 0.00 H new HETATM 0 H DTR A 5 3.642 1.486 3.322 1.00 0.00 H new HETATM 97 N IAM A 6 2.741 3.528 -0.403 1.00 0.00 N HETATM 98 CA IAM A 6 1.628 4.012 -1.202 1.00 0.00 C HETATM 99 CB IAM A 6 1.063 2.807 -1.958 1.00 0.00 C HETATM 100 CG IAM A 6 -0.294 3.068 -2.616 1.00 0.00 C HETATM 101 CD1 IAM A 6 -1.103 2.023 -2.939 1.00 0.00 C HETATM 102 CE1 IAM A 6 -2.364 2.263 -3.549 1.00 0.00 C HETATM 103 CZ IAM A 6 -2.759 3.537 -3.810 1.00 0.00 C HETATM 104 CE2 IAM A 6 -1.951 4.582 -3.487 1.00 0.00 C HETATM 105 CD2 IAM A 6 -0.690 4.341 -2.877 1.00 0.00 C HETATM 106 CT IAM A 6 -4.126 3.799 -4.469 1.00 0.00 C HETATM 107 NH IAM A 6 -5.204 3.374 -3.550 1.00 0.00 N HETATM 108 CI IAM A 6 -6.351 2.595 -4.064 1.00 0.00 C HETATM 109 CK1 IAM A 6 -7.285 3.521 -4.865 1.00 0.00 C HETATM 110 CK2 IAM A 6 -7.124 1.981 -2.884 1.00 0.00 C HETATM 111 C IAM A 6 0.531 4.603 -0.315 1.00 0.00 C HETATM 112 O IAM A 6 0.476 5.815 -0.111 1.00 0.00 O HETATM 0 HK23 IAM A 6 -6.463 1.324 -2.319 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -7.488 2.777 -2.234 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -7.970 1.407 -3.262 1.00 0.00 H new HETATM 0 HK13 IAM A 6 -7.649 4.319 -4.218 1.00 0.00 H new HETATM 0 HK12 IAM A 6 -6.737 3.955 -5.702 1.00 0.00 H new HETATM 0 HK11 IAM A 6 -8.130 2.946 -5.244 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -4.231 4.858 -4.705 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -4.199 3.253 -5.410 1.00 0.00 H new HETATM 0 HI IAM A 6 -5.987 1.799 -4.713 1.00 0.00 H new HETATM 0 HH IAM A 6 -5.156 3.618 -2.561 1.00 0.00 H new HETATM 0 HE2 IAM A 6 -2.270 5.603 -3.696 1.00 0.00 H new HETATM 0 HE1 IAM A 6 -3.013 1.427 -3.807 1.00 0.00 H new HETATM 0 HD2 IAM A 6 -0.041 5.178 -2.619 1.00 0.00 H new HETATM 0 HD1 IAM A 6 -0.784 1.002 -2.730 1.00 0.00 H new HETATM 0 HB1 IAM A 6 1.776 2.505 -2.725 1.00 0.00 H new HETATM 0 HB IAM A 6 0.966 1.970 -1.267 1.00 0.00 H new HETATM 0 HA IAM A 6 1.970 4.794 -1.880 1.00 0.00 H new ATOM 131 N THR A 7 -0.316 3.718 0.190 1.00 0.00 N ATOM 132 CA THR A 7 -1.409 4.136 1.052 1.00 0.00 C ATOM 133 C THR A 7 -1.965 2.941 1.828 1.00 0.00 C ATOM 134 O THR A 7 -1.249 1.972 2.079 1.00 0.00 O ATOM 135 CB THR A 7 -2.457 4.835 0.182 1.00 0.00 C ATOM 136 OG1 THR A 7 -3.429 5.299 1.115 1.00 0.00 O ATOM 137 CG2 THR A 7 -3.228 3.857 -0.706 1.00 0.00 C ATOM 0 H THR A 7 -0.268 2.714 0.019 1.00 0.00 H new ATOM 0 HA THR A 7 -1.067 4.843 1.808 1.00 0.00 H new ATOM 0 HB THR A 7 -1.969 5.584 -0.442 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.145 5.766 0.636 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.958 4.405 -1.302 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.533 3.341 -1.368 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.743 3.127 -0.082 1.00 0.00 H new HETATM 145 N IYR A 8 -3.236 3.047 2.187 1.00 0.00 N HETATM 146 CA IYR A 8 -3.895 1.986 2.929 1.00 0.00 C HETATM 147 CB IYR A 8 -5.424 2.169 2.697 1.00 0.00 C HETATM 148 CC IYR A 8 -6.000 3.561 2.980 1.00 0.00 C HETATM 149 CD IYR A 8 -6.453 4.354 1.921 1.00 0.00 C HETATM 150 CE IYR A 8 -6.979 5.617 2.167 1.00 0.00 C HETATM 151 IE IYR A 8 -7.648 6.811 0.535 1.00 0.00 I HETATM 152 CF IYR A 8 -7.058 6.095 3.473 1.00 0.00 C HETATM 153 OF IYR A 8 -7.571 7.338 3.717 1.00 0.00 O HETATM 154 CG IYR A 8 -6.611 5.311 4.533 1.00 0.00 C HETATM 155 CH IYR A 8 -6.085 4.044 4.290 1.00 0.00 C HETATM 156 C IYR A 8 -3.497 0.610 2.390 1.00 0.00 C HETATM 157 O IYR A 8 -4.043 0.151 1.387 1.00 0.00 O HETATM 0 HH IYR A 8 -5.740 3.429 5.121 1.00 0.00 H new HETATM 0 HG IYR A 8 -6.673 5.689 5.554 1.00 0.00 H new HETATM 0 HF IYR A 8 -7.890 7.731 2.878 1.00 0.00 H new HETATM 0 HD IYR A 8 -6.393 3.980 0.899 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -5.644 1.914 1.660 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -5.952 1.449 3.322 1.00 0.00 H new HETATM 0 HA IYR A 8 -3.616 2.039 3.981 1.00 0.00 H new HETATM 0 H IYR A 8 -3.791 3.718 1.656 1.00 0.00 H new ATOM 166 N THR A 9 -2.551 -0.009 3.078 1.00 0.00 N ATOM 167 CA THR A 9 -2.073 -1.322 2.682 1.00 0.00 C ATOM 168 C THR A 9 -1.777 -1.351 1.180 1.00 0.00 C ATOM 169 O THR A 9 -1.316 -0.360 0.616 1.00 0.00 O ATOM 170 CB THR A 9 -3.116 -2.354 3.114 1.00 0.00 C ATOM 171 OG1 THR A 9 -2.555 -3.603 2.717 1.00 0.00 O ATOM 172 CG2 THR A 9 -4.411 -2.253 2.306 1.00 0.00 C ATOM 0 H THR A 9 -2.101 0.375 3.909 1.00 0.00 H new ATOM 0 HA THR A 9 -1.130 -1.565 3.173 1.00 0.00 H new ATOM 0 HB THR A 9 -3.339 -2.222 4.173 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.167 -4.329 2.961 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.116 -3.008 2.653 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.846 -1.262 2.438 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.195 -2.417 1.250 1.00 0.00 H new ATOM 180 N SER A 10 -2.052 -2.498 0.577 1.00 0.00 N ATOM 181 CA SER A 10 -1.821 -2.669 -0.848 1.00 0.00 C ATOM 182 C SER A 10 -2.203 -4.087 -1.274 1.00 0.00 C ATOM 183 O SER A 10 -3.215 -4.286 -1.944 1.00 0.00 O ATOM 184 CB SER A 10 -0.345 -2.347 -1.197 1.00 0.00 C ATOM 185 OG SER A 10 -0.206 -1.658 -2.444 1.00 0.00 O ATOM 0 H SER A 10 -2.433 -3.318 1.049 1.00 0.00 H new ATOM 0 HA SER A 10 -2.451 -1.971 -1.400 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.087 -1.740 -0.402 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.225 -3.275 -1.235 1.00 0.00 H new ATOM 0 HG SER A 10 0.715 -1.338 -2.540 1.00 0.00 H new ATOM 191 N CYS A 11 -1.373 -5.037 -0.867 1.00 0.00 N ATOM 192 CA CYS A 11 -1.612 -6.432 -1.199 1.00 0.00 C ATOM 193 C CYS A 11 -2.784 -6.933 -0.351 1.00 0.00 C ATOM 194 O CYS A 11 -4.023 -6.669 -0.725 1.00 0.00 O ATOM 195 CB CYS A 11 -0.357 -7.283 -0.998 1.00 0.00 C ATOM 196 SG CYS A 11 -0.104 -8.586 -2.259 1.00 0.00 S ATOM 0 H CYS A 11 -0.535 -4.868 -0.311 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.866 -6.520 -2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.513 -6.627 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.407 -7.752 -0.016 1.00 0.00 H new TER 201 CYS A 11