USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 112 hydrogens (0 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 Single : H 1 LEU N :NH3+ -156:sc= -0.892 (180deg=-1.62) USER MOD Single : H 8 LYS NZ :NH3+ -174:sc= -0.0093 (180deg=-0.0307) USER MOD Single : H 9 SER OG : rot 180:sc= 0.0853 USER MOD Single : H 10 LYS NZ :NH3+ -167:sc=-0.00597 (180deg=-0.243) USER MOD Single : H 12 LYS NZ :NH3+ -106:sc= -2.73! (180deg=-5.28!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU H 1 9.003 7.356 -3.268 1.00 0.00 N ATOM 2 CA LEU H 1 7.601 7.008 -2.903 1.00 0.00 C ATOM 3 C LEU H 1 7.540 6.636 -1.427 1.00 0.00 C ATOM 4 O LEU H 1 8.362 7.085 -0.628 1.00 0.00 O ATOM 5 CB LEU H 1 7.130 5.830 -3.760 1.00 0.00 C ATOM 6 CG LEU H 1 7.585 6.035 -5.207 1.00 0.00 C ATOM 7 CD1 LEU H 1 7.039 4.903 -6.079 1.00 0.00 C ATOM 8 CD2 LEU H 1 7.055 7.376 -5.723 1.00 0.00 C ATOM 0 H1 LEU H 1 9.001 7.977 -4.103 1.00 0.00 H new ATOM 0 H2 LEU H 1 9.457 7.848 -2.472 1.00 0.00 H new ATOM 0 H3 LEU H 1 9.531 6.487 -3.485 1.00 0.00 H new ATOM 0 HA LEU H 1 6.950 7.864 -3.083 1.00 0.00 H new ATOM 0 HB2 LEU H 1 7.536 4.897 -3.369 1.00 0.00 H new ATOM 0 HB3 LEU H 1 6.044 5.747 -3.718 1.00 0.00 H new ATOM 0 HG LEU H 1 8.674 6.033 -5.249 1.00 0.00 H new ATOM 0 HD11 LEU H 1 7.363 5.049 -7.109 1.00 0.00 H new ATOM 0 HD12 LEU H 1 7.415 3.948 -5.712 1.00 0.00 H new ATOM 0 HD13 LEU H 1 5.950 4.905 -6.037 1.00 0.00 H new ATOM 0 HD21 LEU H 1 7.379 7.523 -6.753 1.00 0.00 H new ATOM 0 HD22 LEU H 1 5.966 7.377 -5.681 1.00 0.00 H new ATOM 0 HD23 LEU H 1 7.443 8.184 -5.102 1.00 0.00 H new ATOM 22 N LEU H 2 6.560 5.811 -1.070 1.00 0.00 N ATOM 23 CA LEU H 2 6.398 5.382 0.315 1.00 0.00 C ATOM 24 C LEU H 2 5.949 3.925 0.369 1.00 0.00 C ATOM 25 O LEU H 2 6.674 3.060 0.857 1.00 0.00 O ATOM 26 CB LEU H 2 5.365 6.272 1.019 1.00 0.00 C ATOM 27 CG LEU H 2 5.641 6.317 2.529 1.00 0.00 C ATOM 28 CD1 LEU H 2 5.736 4.890 3.079 1.00 0.00 C ATOM 29 CD2 LEU H 2 6.957 7.064 2.804 1.00 0.00 C ATOM 0 H LEU H 2 5.870 5.428 -1.716 1.00 0.00 H new ATOM 0 HA LEU H 2 7.357 5.473 0.825 1.00 0.00 H new ATOM 0 HB2 LEU H 2 5.401 7.280 0.606 1.00 0.00 H new ATOM 0 HB3 LEU H 2 4.361 5.889 0.837 1.00 0.00 H new ATOM 0 HG LEU H 2 4.824 6.843 3.022 1.00 0.00 H new ATOM 0 HD11 LEU H 2 5.932 4.925 4.151 1.00 0.00 H new ATOM 0 HD12 LEU H 2 4.797 4.367 2.899 1.00 0.00 H new ATOM 0 HD13 LEU H 2 6.547 4.361 2.579 1.00 0.00 H new ATOM 0 HD21 LEU H 2 7.143 7.090 3.878 1.00 0.00 H new ATOM 0 HD22 LEU H 2 7.779 6.549 2.306 1.00 0.00 H new ATOM 0 HD23 LEU H 2 6.883 8.083 2.424 1.00 0.00 H new ATOM 41 N GLY H 3 4.750 3.659 -0.133 1.00 0.00 N ATOM 42 CA GLY H 3 4.221 2.301 -0.135 1.00 0.00 C ATOM 43 C GLY H 3 5.282 1.306 -0.593 1.00 0.00 C ATOM 44 O GLY H 3 5.187 0.111 -0.316 1.00 0.00 O ATOM 0 H GLY H 3 4.130 4.359 -0.541 1.00 0.00 H new ATOM 0 HA2 GLY H 3 3.878 2.038 0.866 1.00 0.00 H new ATOM 0 HA3 GLY H 3 3.355 2.245 -0.794 1.00 0.00 H new ATOM 48 N ASP H 4 6.295 1.809 -1.295 1.00 0.00 N ATOM 49 CA ASP H 4 7.372 0.955 -1.787 1.00 0.00 C ATOM 50 C ASP H 4 8.452 0.786 -0.723 1.00 0.00 C ATOM 51 O ASP H 4 9.186 -0.202 -0.720 1.00 0.00 O ATOM 52 CB ASP H 4 7.988 1.566 -3.047 1.00 0.00 C ATOM 53 CG ASP H 4 8.903 0.551 -3.724 1.00 0.00 C ATOM 54 OD1 ASP H 4 8.441 -0.546 -3.994 1.00 0.00 O ATOM 55 OD2 ASP H 4 10.052 0.885 -3.962 1.00 0.00 O ATOM 0 H ASP H 4 6.392 2.796 -1.534 1.00 0.00 H new ATOM 0 HA ASP H 4 6.954 -0.024 -2.023 1.00 0.00 H new ATOM 0 HB2 ASP H 4 7.200 1.874 -3.735 1.00 0.00 H new ATOM 0 HB3 ASP H 4 8.553 2.462 -2.788 1.00 0.00 H new ATOM 60 N PHE H 5 8.543 1.757 0.180 1.00 0.00 N ATOM 61 CA PHE H 5 9.535 1.706 1.248 1.00 0.00 C ATOM 62 C PHE H 5 9.168 0.621 2.257 1.00 0.00 C ATOM 63 O PHE H 5 9.936 -0.313 2.485 1.00 0.00 O ATOM 64 CB PHE H 5 9.615 3.073 1.943 1.00 0.00 C ATOM 65 CG PHE H 5 10.045 2.905 3.383 1.00 0.00 C ATOM 66 CD1 PHE H 5 11.404 2.800 3.701 1.00 0.00 C ATOM 67 CD2 PHE H 5 9.082 2.856 4.397 1.00 0.00 C ATOM 68 CE1 PHE H 5 11.799 2.647 5.035 1.00 0.00 C ATOM 69 CE2 PHE H 5 9.477 2.703 5.731 1.00 0.00 C ATOM 70 CZ PHE H 5 10.836 2.598 6.050 1.00 0.00 C ATOM 0 H PHE H 5 7.946 2.584 0.194 1.00 0.00 H new ATOM 0 HA PHE H 5 10.508 1.466 0.821 1.00 0.00 H new ATOM 0 HB2 PHE H 5 10.322 3.715 1.418 1.00 0.00 H new ATOM 0 HB3 PHE H 5 8.644 3.567 1.901 1.00 0.00 H new ATOM 0 HD1 PHE H 5 12.147 2.837 2.918 1.00 0.00 H new ATOM 0 HD2 PHE H 5 8.034 2.936 4.150 1.00 0.00 H new ATOM 0 HE1 PHE H 5 12.847 2.567 5.282 1.00 0.00 H new ATOM 0 HE2 PHE H 5 8.734 2.666 6.514 1.00 0.00 H new ATOM 0 HZ PHE H 5 11.142 2.479 7.079 1.00 0.00 H new ATOM 80 N PHE H 6 7.990 0.752 2.855 1.00 0.00 N ATOM 81 CA PHE H 6 7.532 -0.227 3.835 1.00 0.00 C ATOM 82 C PHE H 6 7.664 -1.639 3.268 1.00 0.00 C ATOM 83 O PHE H 6 8.044 -2.570 3.977 1.00 0.00 O ATOM 84 CB PHE H 6 6.069 0.049 4.210 1.00 0.00 C ATOM 85 CG PHE H 6 6.011 1.004 5.382 1.00 0.00 C ATOM 86 CD1 PHE H 6 6.543 0.624 6.621 1.00 0.00 C ATOM 87 CD2 PHE H 6 5.422 2.267 5.233 1.00 0.00 C ATOM 88 CE1 PHE H 6 6.489 1.505 7.707 1.00 0.00 C ATOM 89 CE2 PHE H 6 5.367 3.147 6.320 1.00 0.00 C ATOM 90 CZ PHE H 6 5.901 2.767 7.557 1.00 0.00 C ATOM 0 H PHE H 6 7.340 1.518 2.681 1.00 0.00 H new ATOM 0 HA PHE H 6 8.150 -0.145 4.729 1.00 0.00 H new ATOM 0 HB2 PHE H 6 5.539 0.473 3.357 1.00 0.00 H new ATOM 0 HB3 PHE H 6 5.567 -0.884 4.465 1.00 0.00 H new ATOM 0 HD1 PHE H 6 6.995 -0.350 6.738 1.00 0.00 H new ATOM 0 HD2 PHE H 6 5.010 2.561 4.279 1.00 0.00 H new ATOM 0 HE1 PHE H 6 6.901 1.211 8.661 1.00 0.00 H new ATOM 0 HE2 PHE H 6 4.912 4.120 6.204 1.00 0.00 H new ATOM 0 HZ PHE H 6 5.859 3.447 8.395 1.00 0.00 H new ATOM 100 N ARG H 7 7.349 -1.786 1.985 1.00 0.00 N ATOM 101 CA ARG H 7 7.438 -3.086 1.329 1.00 0.00 C ATOM 102 C ARG H 7 8.801 -3.722 1.587 1.00 0.00 C ATOM 103 O ARG H 7 8.889 -4.856 2.060 1.00 0.00 O ATOM 104 CB ARG H 7 7.226 -2.923 -0.180 1.00 0.00 C ATOM 105 CG ARG H 7 5.734 -2.700 -0.479 1.00 0.00 C ATOM 106 CD ARG H 7 5.083 -4.021 -0.896 1.00 0.00 C ATOM 107 NE ARG H 7 3.680 -3.810 -1.234 1.00 0.00 N ATOM 108 CZ ARG H 7 2.998 -4.714 -1.929 1.00 0.00 C ATOM 109 NH1 ARG H 7 3.585 -5.809 -2.329 1.00 0.00 N ATOM 110 NH2 ARG H 7 1.742 -4.506 -2.215 1.00 0.00 N ATOM 0 H ARG H 7 7.032 -1.027 1.382 1.00 0.00 H new ATOM 0 HA ARG H 7 6.663 -3.735 1.738 1.00 0.00 H new ATOM 0 HB2 ARG H 7 7.810 -2.079 -0.549 1.00 0.00 H new ATOM 0 HB3 ARG H 7 7.582 -3.810 -0.704 1.00 0.00 H new ATOM 0 HG2 ARG H 7 5.233 -2.300 0.403 1.00 0.00 H new ATOM 0 HG3 ARG H 7 5.620 -1.962 -1.273 1.00 0.00 H new ATOM 0 HD2 ARG H 7 5.611 -4.440 -1.752 1.00 0.00 H new ATOM 0 HD3 ARG H 7 5.164 -4.746 -0.086 1.00 0.00 H new ATOM 0 HE ARG H 7 3.215 -2.954 -0.932 1.00 0.00 H new ATOM 0 HH11 ARG H 7 4.568 -5.971 -2.108 1.00 0.00 H new ATOM 0 HH12 ARG H 7 3.061 -6.503 -2.863 1.00 0.00 H new ATOM 0 HH21 ARG H 7 1.283 -3.649 -1.905 1.00 0.00 H new ATOM 0 HH22 ARG H 7 1.219 -5.200 -2.749 1.00 0.00 H new ATOM 124 N LYS H 8 9.862 -2.984 1.272 1.00 0.00 N ATOM 125 CA LYS H 8 11.219 -3.484 1.472 1.00 0.00 C ATOM 126 C LYS H 8 11.760 -3.038 2.827 1.00 0.00 C ATOM 127 O LYS H 8 11.465 -1.937 3.293 1.00 0.00 O ATOM 128 CB LYS H 8 12.135 -2.967 0.360 1.00 0.00 C ATOM 129 CG LYS H 8 12.318 -1.455 0.509 1.00 0.00 C ATOM 130 CD LYS H 8 12.956 -0.890 -0.761 1.00 0.00 C ATOM 131 CE LYS H 8 13.476 0.523 -0.487 1.00 0.00 C ATOM 132 NZ LYS H 8 13.779 1.199 -1.780 1.00 0.00 N ATOM 0 H LYS H 8 9.809 -2.044 0.880 1.00 0.00 H new ATOM 0 HA LYS H 8 11.193 -4.573 1.444 1.00 0.00 H new ATOM 0 HB2 LYS H 8 13.102 -3.467 0.409 1.00 0.00 H new ATOM 0 HB3 LYS H 8 11.706 -3.198 -0.615 1.00 0.00 H new ATOM 0 HG2 LYS H 8 11.355 -0.977 0.688 1.00 0.00 H new ATOM 0 HG3 LYS H 8 12.947 -1.238 1.372 1.00 0.00 H new ATOM 0 HD2 LYS H 8 13.774 -1.533 -1.087 1.00 0.00 H new ATOM 0 HD3 LYS H 8 12.225 -0.869 -1.569 1.00 0.00 H new ATOM 0 HE2 LYS H 8 12.733 1.094 0.069 1.00 0.00 H new ATOM 0 HE3 LYS H 8 14.372 0.479 0.132 1.00 0.00 H new ATOM 0 HZ1 LYS H 8 14.227 2.119 -1.594 1.00 0.00 H new ATOM 0 HZ2 LYS H 8 14.425 0.606 -2.339 1.00 0.00 H new ATOM 0 HZ3 LYS H 8 12.897 1.345 -2.311 1.00 0.00 H new ATOM 146 N SER H 9 12.554 -3.900 3.454 1.00 0.00 N ATOM 147 CA SER H 9 13.133 -3.586 4.754 1.00 0.00 C ATOM 148 C SER H 9 14.391 -2.738 4.587 1.00 0.00 C ATOM 149 O SER H 9 14.545 -1.703 5.235 1.00 0.00 O ATOM 150 CB SER H 9 13.478 -4.882 5.491 1.00 0.00 C ATOM 151 OG SER H 9 13.963 -5.837 4.557 1.00 0.00 O ATOM 0 H SER H 9 12.810 -4.816 3.085 1.00 0.00 H new ATOM 0 HA SER H 9 12.404 -3.020 5.335 1.00 0.00 H new ATOM 0 HB2 SER H 9 14.230 -4.690 6.256 1.00 0.00 H new ATOM 0 HB3 SER H 9 12.596 -5.270 6.001 1.00 0.00 H new ATOM 0 HG SER H 9 14.187 -6.668 5.025 1.00 0.00 H new ATOM 157 N LYS H 10 15.287 -3.185 3.712 1.00 0.00 N ATOM 158 CA LYS H 10 16.528 -2.460 3.465 1.00 0.00 C ATOM 159 C LYS H 10 17.239 -3.029 2.237 1.00 0.00 C ATOM 160 O LYS H 10 18.332 -3.585 2.338 1.00 0.00 O ATOM 161 CB LYS H 10 17.441 -2.557 4.697 1.00 0.00 C ATOM 162 CG LYS H 10 18.285 -1.283 4.827 1.00 0.00 C ATOM 163 CD LYS H 10 19.203 -1.143 3.611 1.00 0.00 C ATOM 164 CE LYS H 10 20.207 -0.016 3.858 1.00 0.00 C ATOM 165 NZ LYS H 10 19.476 1.274 4.015 1.00 0.00 N ATOM 0 H LYS H 10 15.178 -4.040 3.166 1.00 0.00 H new ATOM 0 HA LYS H 10 16.294 -1.412 3.276 1.00 0.00 H new ATOM 0 HB2 LYS H 10 16.840 -2.698 5.595 1.00 0.00 H new ATOM 0 HB3 LYS H 10 18.092 -3.427 4.610 1.00 0.00 H new ATOM 0 HG2 LYS H 10 17.635 -0.412 4.906 1.00 0.00 H new ATOM 0 HG3 LYS H 10 18.879 -1.321 5.740 1.00 0.00 H new ATOM 0 HD2 LYS H 10 19.729 -2.080 3.429 1.00 0.00 H new ATOM 0 HD3 LYS H 10 18.613 -0.930 2.719 1.00 0.00 H new ATOM 0 HE2 LYS H 10 20.793 -0.226 4.753 1.00 0.00 H new ATOM 0 HE3 LYS H 10 20.908 0.050 3.026 1.00 0.00 H new ATOM 0 HZ1 LYS H 10 20.150 2.064 3.962 1.00 0.00 H new ATOM 0 HZ2 LYS H 10 18.772 1.369 3.256 1.00 0.00 H new ATOM 0 HZ3 LYS H 10 18.995 1.290 4.937 1.00 0.00 H new ATOM 179 N GLU H 11 16.607 -2.885 1.077 1.00 0.00 N ATOM 180 CA GLU H 11 17.185 -3.387 -0.164 1.00 0.00 C ATOM 181 C GLU H 11 18.264 -2.433 -0.674 1.00 0.00 C ATOM 182 O GLU H 11 19.268 -2.204 0.001 1.00 0.00 O ATOM 183 CB GLU H 11 16.087 -3.554 -1.218 1.00 0.00 C ATOM 184 CG GLU H 11 16.609 -4.415 -2.371 1.00 0.00 C ATOM 185 CD GLU H 11 15.673 -4.302 -3.570 1.00 0.00 C ATOM 186 OE1 GLU H 11 14.478 -4.186 -3.355 1.00 0.00 O ATOM 187 OE2 GLU H 11 16.165 -4.334 -4.686 1.00 0.00 O ATOM 0 H GLU H 11 15.701 -2.428 0.970 1.00 0.00 H new ATOM 0 HA GLU H 11 17.644 -4.356 0.029 1.00 0.00 H new ATOM 0 HB2 GLU H 11 15.208 -4.020 -0.772 1.00 0.00 H new ATOM 0 HB3 GLU H 11 15.776 -2.578 -1.591 1.00 0.00 H new ATOM 0 HG2 GLU H 11 17.612 -4.094 -2.651 1.00 0.00 H new ATOM 0 HG3 GLU H 11 16.684 -5.455 -2.054 1.00 0.00 H new ATOM 194 N LYS H 12 18.053 -1.878 -1.864 1.00 0.00 N ATOM 195 CA LYS H 12 19.017 -0.950 -2.448 1.00 0.00 C ATOM 196 C LYS H 12 19.571 -0.007 -1.383 1.00 0.00 C ATOM 197 O LYS H 12 20.765 0.242 -1.403 1.00 0.00 O ATOM 198 CB LYS H 12 18.350 -0.133 -3.555 1.00 0.00 C ATOM 199 CG LYS H 12 17.257 0.750 -2.949 1.00 0.00 C ATOM 200 CD LYS H 12 16.371 1.312 -4.064 1.00 0.00 C ATOM 201 CE LYS H 12 17.221 2.139 -5.031 1.00 0.00 C ATOM 202 NZ LYS H 12 17.912 1.231 -5.989 1.00 0.00 N ATOM 203 OXT LYS H 12 18.791 0.453 -0.565 1.00 0.00 O ATOM 0 H LYS H 12 17.229 -2.053 -2.440 1.00 0.00 H new ATOM 0 HA LYS H 12 19.840 -1.529 -2.867 1.00 0.00 H new ATOM 0 HB2 LYS H 12 19.091 0.484 -4.063 1.00 0.00 H new ATOM 0 HB3 LYS H 12 17.921 -0.798 -4.305 1.00 0.00 H new ATOM 0 HG2 LYS H 12 16.654 0.171 -2.249 1.00 0.00 H new ATOM 0 HG3 LYS H 12 17.707 1.566 -2.383 1.00 0.00 H new ATOM 0 HD2 LYS H 12 15.883 0.497 -4.599 1.00 0.00 H new ATOM 0 HD3 LYS H 12 15.582 1.931 -3.637 1.00 0.00 H new ATOM 0 HE2 LYS H 12 16.591 2.845 -5.573 1.00 0.00 H new ATOM 0 HE3 LYS H 12 17.954 2.726 -4.477 1.00 0.00 H new ATOM 0 HZ1 LYS H 12 18.920 1.169 -5.742 1.00 0.00 H new ATOM 0 HZ2 LYS H 12 17.484 0.284 -5.940 1.00 0.00 H new ATOM 0 HZ3 LYS H 12 17.814 1.605 -6.954 1.00 0.00 H new TER 217 LYS H 12