USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 124 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 : A 6 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.923) USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.119) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 3.137 -2.501 -0.060 1.00 62.32 N ATOM 18 CA ALA A 2 4.410 -3.208 -0.133 1.00 41.32 C ATOM 19 C ALA A 2 4.259 -4.537 -0.865 1.00 42.23 C ATOM 20 O ALA A 2 4.442 -5.604 -0.279 1.00 3.43 O ATOM 21 CB ALA A 2 4.970 -3.433 1.264 1.00 54.13 C ATOM 0 HA ALA A 2 5.108 -2.590 -0.697 1.00 41.32 H new ATOM 0 HB1 ALA A 2 5.921 -3.962 1.194 1.00 54.13 H new ATOM 0 HB2 ALA A 2 5.125 -2.471 1.753 1.00 54.13 H new ATOM 0 HB3 ALA A 2 4.266 -4.027 1.847 1.00 54.13 H new ATOM 27 N ARG A 3 3.924 -4.465 -2.149 1.00 74.12 N ATOM 28 CA ARG A 3 3.746 -5.663 -2.961 1.00 22.34 C ATOM 29 C ARG A 3 5.072 -6.394 -3.148 1.00 24.52 C ATOM 30 O ARG A 3 5.104 -7.536 -3.606 1.00 5.22 O ATOM 31 CB ARG A 3 3.156 -5.299 -4.324 1.00 14.00 C ATOM 32 CG ARG A 3 2.949 -6.496 -5.238 1.00 1.12 C ATOM 33 CD ARG A 3 3.907 -6.467 -6.418 1.00 64.42 C ATOM 34 NE ARG A 3 3.292 -6.990 -7.635 1.00 41.34 N ATOM 35 CZ ARG A 3 3.855 -6.909 -8.836 1.00 33.50 C ATOM 36 NH1 ARG A 3 5.039 -6.331 -8.979 1.00 63.43 N ATOM 37 NH2 ARG A 3 3.232 -7.409 -9.896 1.00 44.53 N ATOM 0 H ARG A 3 3.770 -3.590 -2.650 1.00 74.12 H new ATOM 0 HA ARG A 3 3.055 -6.325 -2.439 1.00 22.34 H new ATOM 0 HB2 ARG A 3 2.200 -4.797 -4.174 1.00 14.00 H new ATOM 0 HB3 ARG A 3 3.816 -4.586 -4.817 1.00 14.00 H new ATOM 0 HG2 ARG A 3 3.094 -7.416 -4.673 1.00 1.12 H new ATOM 0 HG3 ARG A 3 1.922 -6.504 -5.602 1.00 1.12 H new ATOM 0 HD2 ARG A 3 4.239 -5.443 -6.591 1.00 64.42 H new ATOM 0 HD3 ARG A 3 4.794 -7.054 -6.179 1.00 64.42 H new ATOM 0 HE ARG A 3 2.381 -7.442 -7.559 1.00 41.34 H new ATOM 0 HH11 ARG A 3 5.521 -5.947 -8.166 1.00 63.43 H new ATOM 0 HH12 ARG A 3 5.469 -6.270 -9.902 1.00 63.43 H new ATOM 0 HH21 ARG A 3 2.321 -7.855 -9.789 1.00 44.53 H new ATOM 0 HH22 ARG A 3 3.664 -7.347 -10.818 1.00 44.53 H new ATOM 51 N GLY A 4 6.166 -5.728 -2.790 1.00 52.42 N ATOM 52 CA GLY A 4 7.479 -6.329 -2.927 1.00 24.01 C ATOM 53 C GLY A 4 7.612 -7.617 -2.139 1.00 3.14 C ATOM 54 O GLY A 4 8.563 -8.374 -2.331 1.00 24.44 O ATOM 0 H GLY A 4 6.166 -4.782 -2.407 1.00 52.42 H new ATOM 0 HA2 GLY A 4 7.675 -6.529 -3.980 1.00 24.01 H new ATOM 0 HA3 GLY A 4 8.236 -5.621 -2.590 1.00 24.01 H new ATOM 58 N TRP A 5 6.658 -7.865 -1.249 1.00 2.22 N ATOM 59 CA TRP A 5 6.674 -9.070 -0.427 1.00 41.30 C ATOM 60 C TRP A 5 6.393 -10.308 -1.271 1.00 13.10 C ATOM 61 O TRP A 5 6.972 -11.371 -1.045 1.00 42.53 O ATOM 62 CB TRP A 5 5.643 -8.959 0.697 1.00 1.44 C ATOM 63 CG TRP A 5 4.231 -9.138 0.228 1.00 20.44 C ATOM 64 CD1 TRP A 5 3.570 -8.376 -0.691 1.00 55.14 C ATOM 65 CD2 TRP A 5 3.307 -10.144 0.658 1.00 12.12 C ATOM 66 NE1 TRP A 5 2.290 -8.847 -0.859 1.00 54.23 N ATOM 67 CE2 TRP A 5 2.104 -9.931 -0.043 1.00 71.34 C ATOM 68 CE3 TRP A 5 3.379 -11.204 1.566 1.00 72.24 C ATOM 69 CZ2 TRP A 5 0.985 -10.740 0.137 1.00 53.42 C ATOM 70 CZ3 TRP A 5 2.267 -12.005 1.744 1.00 71.25 C ATOM 71 CH2 TRP A 5 1.083 -11.770 1.032 1.00 61.35 C ATOM 0 H TRP A 5 5.864 -7.248 -1.078 1.00 2.22 H new ATOM 0 HA TRP A 5 7.668 -9.169 0.010 1.00 41.30 H new ATOM 0 HB2 TRP A 5 5.863 -9.708 1.458 1.00 1.44 H new ATOM 0 HB3 TRP A 5 5.739 -7.983 1.173 1.00 1.44 H new ATOM 0 HD1 TRP A 5 3.991 -7.528 -1.210 1.00 55.14 H new ATOM 0 HE1 TRP A 5 1.592 -8.453 -1.489 1.00 54.23 H new ATOM 0 HE3 TRP A 5 4.287 -11.394 2.119 1.00 72.24 H new ATOM 0 HZ2 TRP A 5 0.072 -10.561 -0.411 1.00 53.42 H new ATOM 0 HZ3 TRP A 5 2.311 -12.826 2.444 1.00 71.25 H new ATOM 0 HH2 TRP A 5 0.231 -12.414 1.193 1.00 61.35 H new ATOM 82 N LYS A 6 5.500 -10.165 -2.245 1.00 12.35 N ATOM 83 CA LYS A 6 5.142 -11.271 -3.124 1.00 61.21 C ATOM 84 C LYS A 6 6.258 -11.552 -4.126 1.00 34.42 C ATOM 85 O LYS A 6 6.314 -12.629 -4.720 1.00 72.03 O ATOM 86 CB LYS A 6 3.841 -10.959 -3.868 1.00 4.25 C ATOM 87 CG LYS A 6 3.568 -11.893 -5.034 1.00 0.33 C ATOM 88 CD LYS A 6 4.109 -11.330 -6.337 1.00 71.14 C ATOM 89 CE LYS A 6 2.995 -11.083 -7.343 1.00 34.32 C ATOM 90 NZ LYS A 6 3.413 -10.137 -8.414 1.00 24.31 N ATOM 0 H LYS A 6 5.011 -9.293 -2.445 1.00 12.35 H new ATOM 0 HA LYS A 6 4.997 -12.159 -2.509 1.00 61.21 H new ATOM 0 HB2 LYS A 6 3.009 -11.015 -3.166 1.00 4.25 H new ATOM 0 HB3 LYS A 6 3.880 -9.934 -4.236 1.00 4.25 H new ATOM 0 HG2 LYS A 6 4.024 -12.863 -4.839 1.00 0.33 H new ATOM 0 HG3 LYS A 6 2.494 -12.058 -5.126 1.00 0.33 H new ATOM 0 HD2 LYS A 6 4.636 -10.397 -6.140 1.00 71.14 H new ATOM 0 HD3 LYS A 6 4.836 -12.023 -6.760 1.00 71.14 H new ATOM 0 HE2 LYS A 6 2.695 -12.030 -7.792 1.00 34.32 H new ATOM 0 HE3 LYS A 6 2.122 -10.684 -6.827 1.00 34.32 H new ATOM 0 HZ1 LYS A 6 2.581 -9.620 -8.765 1.00 24.31 H new ATOM 0 HZ2 LYS A 6 4.104 -9.461 -8.030 1.00 24.31 H new ATOM 0 HZ3 LYS A 6 3.846 -10.668 -9.196 1.00 24.31 H new ATOM 104 N ARG A 7 7.144 -10.579 -4.307 1.00 13.43 N ATOM 105 CA ARG A 7 8.258 -10.722 -5.236 1.00 73.22 C ATOM 106 C ARG A 7 9.215 -11.817 -4.773 1.00 12.53 C ATOM 107 O ARG A 7 9.137 -12.958 -5.227 1.00 63.05 O ATOM 108 CB ARG A 7 9.009 -9.397 -5.373 1.00 43.14 C ATOM 109 CG ARG A 7 8.489 -8.515 -6.497 1.00 22.21 C ATOM 110 CD ARG A 7 8.527 -9.237 -7.835 1.00 22.23 C ATOM 111 NE ARG A 7 8.928 -8.351 -8.924 1.00 15.50 N ATOM 112 CZ ARG A 7 9.317 -8.783 -10.118 1.00 53.12 C ATOM 113 NH1 ARG A 7 9.357 -10.083 -10.375 1.00 43.13 N ATOM 114 NH2 ARG A 7 9.666 -7.914 -11.058 1.00 52.03 N ATOM 0 H ARG A 7 7.112 -9.682 -3.822 1.00 13.43 H new ATOM 0 HA ARG A 7 7.854 -11.004 -6.208 1.00 73.22 H new ATOM 0 HB2 ARG A 7 8.939 -8.851 -4.432 1.00 43.14 H new ATOM 0 HB3 ARG A 7 10.065 -9.604 -5.544 1.00 43.14 H new ATOM 0 HG2 ARG A 7 7.466 -8.208 -6.277 1.00 22.21 H new ATOM 0 HG3 ARG A 7 9.089 -7.607 -6.555 1.00 22.21 H new ATOM 0 HD2 ARG A 7 9.222 -10.075 -7.775 1.00 22.23 H new ATOM 0 HD3 ARG A 7 7.543 -9.653 -8.050 1.00 22.23 H new ATOM 0 HE ARG A 7 8.908 -7.345 -8.759 1.00 15.50 H new ATOM 0 HH11 ARG A 7 9.089 -10.754 -9.655 1.00 43.13 H new ATOM 0 HH12 ARG A 7 9.656 -10.412 -11.293 1.00 43.13 H new ATOM 0 HH21 ARG A 7 9.636 -6.913 -10.864 1.00 52.03 H new ATOM 0 HH22 ARG A 7 9.965 -8.247 -11.975 1.00 52.03 H new ATOM 128 N LYS A 8 10.118 -11.460 -3.865 1.00 73.24 N ATOM 129 CA LYS A 8 11.090 -12.411 -3.339 1.00 2.51 C ATOM 130 C LYS A 8 10.611 -13.004 -2.018 1.00 12.00 C ATOM 131 O LYS A 8 10.138 -14.140 -1.973 1.00 34.24 O ATOM 132 CB LYS A 8 12.446 -11.728 -3.141 1.00 73.15 C ATOM 133 CG LYS A 8 13.036 -11.166 -4.423 1.00 51.11 C ATOM 134 CD LYS A 8 14.265 -10.317 -4.145 1.00 63.14 C ATOM 135 CE LYS A 8 15.113 -10.137 -5.396 1.00 35.42 C ATOM 136 NZ LYS A 8 14.309 -9.627 -6.541 1.00 65.13 N ATOM 0 H LYS A 8 10.197 -10.519 -3.479 1.00 73.24 H new ATOM 0 HA LYS A 8 11.198 -13.219 -4.062 1.00 2.51 H new ATOM 0 HB2 LYS A 8 12.335 -10.920 -2.417 1.00 73.15 H new ATOM 0 HB3 LYS A 8 13.146 -12.445 -2.713 1.00 73.15 H new ATOM 0 HG2 LYS A 8 13.302 -11.985 -5.092 1.00 51.11 H new ATOM 0 HG3 LYS A 8 12.286 -10.565 -4.937 1.00 51.11 H new ATOM 0 HD2 LYS A 8 13.957 -9.341 -3.769 1.00 63.14 H new ATOM 0 HD3 LYS A 8 14.863 -10.785 -3.363 1.00 63.14 H new ATOM 0 HE2 LYS A 8 15.927 -9.443 -5.186 1.00 35.42 H new ATOM 0 HE3 LYS A 8 15.568 -11.090 -5.667 1.00 35.42 H new ATOM 0 HZ1 LYS A 8 14.947 -9.310 -7.299 1.00 65.13 H new ATOM 0 HZ2 LYS A 8 13.695 -10.386 -6.900 1.00 65.13 H new ATOM 0 HZ3 LYS A 8 13.723 -8.828 -6.225 1.00 65.13 H new ATOM 150 N CYS A 9 10.735 -12.228 -0.947 1.00 30.43 N ATOM 151 CA CYS A 9 10.313 -12.678 0.375 1.00 4.34 C ATOM 152 C CYS A 9 9.035 -11.967 0.809 1.00 23.41 C ATOM 153 O CYS A 9 8.912 -10.746 0.716 1.00 43.15 O ATOM 154 CB CYS A 9 11.422 -12.429 1.399 1.00 1.40 C ATOM 155 SG CYS A 9 12.815 -13.575 1.272 1.00 10.51 S ATOM 0 H CYS A 9 11.124 -11.285 -0.968 1.00 30.43 H new ATOM 0 HA CYS A 9 10.112 -13.748 0.321 1.00 4.34 H new ATOM 0 HB2 CYS A 9 11.791 -11.411 1.278 1.00 1.40 H new ATOM 0 HB3 CYS A 9 10.999 -12.498 2.401 1.00 1.40 H new ATOM 0 HG CYS A 9 13.701 -13.283 2.177 1.00 10.51 H new ATOM 161 N PRO A 10 8.059 -12.749 1.294 1.00 70.12 N ATOM 162 CA PRO A 10 6.772 -12.217 1.750 1.00 12.44 C ATOM 163 C PRO A 10 6.902 -11.412 3.039 1.00 34.12 C ATOM 164 O PRO A 10 5.951 -10.761 3.475 1.00 3.30 O ATOM 165 CB PRO A 10 5.932 -13.474 1.987 1.00 33.03 C ATOM 166 CG PRO A 10 6.927 -14.548 2.261 1.00 33.33 C ATOM 167 CD PRO A 10 8.137 -14.213 1.434 1.00 53.11 C ATOM 0 HA PRO A 10 6.337 -11.527 1.027 1.00 12.44 H new ATOM 0 HB2 PRO A 10 5.250 -13.342 2.827 1.00 33.03 H new ATOM 0 HB3 PRO A 10 5.322 -13.712 1.116 1.00 33.03 H new ATOM 0 HG2 PRO A 10 7.178 -14.587 3.321 1.00 33.33 H new ATOM 0 HG3 PRO A 10 6.529 -15.526 1.992 1.00 33.33 H new ATOM 0 HD2 PRO A 10 9.059 -14.521 1.927 1.00 53.11 H new ATOM 0 HD3 PRO A 10 8.112 -14.711 0.465 1.00 53.11 H new ATOM 175 N LEU A 11 8.083 -11.461 3.645 1.00 51.20 N ATOM 176 CA LEU A 11 8.337 -10.735 4.885 1.00 64.41 C ATOM 177 C LEU A 11 8.414 -9.233 4.631 1.00 24.30 C ATOM 178 O LEU A 11 8.515 -8.439 5.567 1.00 72.34 O ATOM 179 CB LEU A 11 9.638 -11.223 5.526 1.00 34.14 C ATOM 180 CG LEU A 11 10.930 -10.820 4.815 1.00 54.01 C ATOM 181 CD1 LEU A 11 11.428 -9.480 5.333 1.00 45.01 C ATOM 182 CD2 LEU A 11 11.994 -11.893 4.994 1.00 51.34 C ATOM 0 H LEU A 11 8.880 -11.995 3.298 1.00 51.20 H new ATOM 0 HA LEU A 11 7.508 -10.927 5.566 1.00 64.41 H new ATOM 0 HB2 LEU A 11 9.678 -10.849 6.549 1.00 34.14 H new ATOM 0 HB3 LEU A 11 9.604 -12.311 5.586 1.00 34.14 H new ATOM 0 HG LEU A 11 10.721 -10.719 3.750 1.00 54.01 H new ATOM 0 HD11 LEU A 11 12.348 -9.209 4.816 1.00 45.01 H new ATOM 0 HD12 LEU A 11 10.672 -8.716 5.152 1.00 45.01 H new ATOM 0 HD13 LEU A 11 11.621 -9.553 6.403 1.00 45.01 H new ATOM 0 HD21 LEU A 11 12.907 -11.589 4.481 1.00 51.34 H new ATOM 0 HD22 LEU A 11 12.201 -12.026 6.056 1.00 51.34 H new ATOM 0 HD23 LEU A 11 11.637 -12.833 4.573 1.00 51.34 H new ATOM 194 N PHE A 12 8.365 -8.850 3.360 1.00 73.15 N ATOM 195 CA PHE A 12 8.428 -7.443 2.982 1.00 14.12 C ATOM 196 C PHE A 12 7.043 -6.803 3.037 1.00 44.24 C ATOM 197 O PHE A 12 6.640 -6.091 2.118 1.00 42.20 O ATOM 198 CB PHE A 12 9.015 -7.295 1.577 1.00 22.42 C ATOM 199 CG PHE A 12 10.024 -6.189 1.463 1.00 43.25 C ATOM 200 CD1 PHE A 12 11.128 -6.151 2.299 1.00 44.23 C ATOM 201 CD2 PHE A 12 9.868 -5.186 0.519 1.00 63.31 C ATOM 202 CE1 PHE A 12 12.059 -5.134 2.196 1.00 61.04 C ATOM 203 CE2 PHE A 12 10.796 -4.167 0.411 1.00 72.42 C ATOM 204 CZ PHE A 12 11.892 -4.141 1.251 1.00 51.50 C ATOM 0 H PHE A 12 8.282 -9.494 2.574 1.00 73.15 H new ATOM 0 HA PHE A 12 9.075 -6.930 3.694 1.00 14.12 H new ATOM 0 HB2 PHE A 12 9.484 -8.235 1.287 1.00 22.42 H new ATOM 0 HB3 PHE A 12 8.205 -7.111 0.871 1.00 22.42 H new ATOM 0 HD1 PHE A 12 11.263 -6.925 3.040 1.00 44.23 H new ATOM 0 HD2 PHE A 12 9.012 -5.201 -0.139 1.00 63.31 H new ATOM 0 HE1 PHE A 12 12.916 -5.116 2.854 1.00 61.04 H new ATOM 0 HE2 PHE A 12 10.664 -3.392 -0.330 1.00 72.42 H new ATOM 0 HZ PHE A 12 12.617 -3.345 1.169 1.00 51.50 H new ATOM 214 N GLY A 13 6.320 -7.063 4.121 1.00 33.13 N ATOM 215 CA GLY A 13 4.989 -6.506 4.276 1.00 35.20 C ATOM 216 C GLY A 13 5.014 -5.069 4.758 1.00 74.30 C ATOM 217 O GLY A 13 3.982 -4.398 4.787 1.00 11.12 O ATOM 0 H GLY A 13 6.632 -7.649 4.895 1.00 33.13 H new ATOM 0 HA2 GLY A 13 4.464 -6.557 3.322 1.00 35.20 H new ATOM 0 HA3 GLY A 13 4.424 -7.113 4.983 1.00 35.20 H new ATOM 221 N LYS A 14 6.195 -4.595 5.139 1.00 31.30 N ATOM 222 CA LYS A 14 6.352 -3.229 5.623 1.00 54.21 C ATOM 223 C LYS A 14 7.277 -2.431 4.710 1.00 23.10 C ATOM 224 O LYS A 14 7.261 -1.201 4.715 1.00 3.04 O ATOM 225 CB LYS A 14 6.904 -3.232 7.050 1.00 13.52 C ATOM 226 CG LYS A 14 7.790 -4.426 7.357 1.00 31.33 C ATOM 227 CD LYS A 14 9.026 -4.446 6.473 1.00 15.03 C ATOM 228 CE LYS A 14 10.256 -4.895 7.246 1.00 64.33 C ATOM 229 NZ LYS A 14 11.310 -3.844 7.270 1.00 4.41 N ATOM 0 H LYS A 14 7.059 -5.138 5.122 1.00 31.30 H new ATOM 0 HA LYS A 14 5.371 -2.754 5.621 1.00 54.21 H new ATOM 0 HB2 LYS A 14 7.473 -2.317 7.212 1.00 13.52 H new ATOM 0 HB3 LYS A 14 6.071 -3.218 7.753 1.00 13.52 H new ATOM 0 HG2 LYS A 14 8.091 -4.397 8.404 1.00 31.33 H new ATOM 0 HG3 LYS A 14 7.224 -5.346 7.213 1.00 31.33 H new ATOM 0 HD2 LYS A 14 8.860 -5.116 5.629 1.00 15.03 H new ATOM 0 HD3 LYS A 14 9.197 -3.451 6.061 1.00 15.03 H new ATOM 0 HE2 LYS A 14 9.971 -5.147 8.267 1.00 64.33 H new ATOM 0 HE3 LYS A 14 10.658 -5.802 6.794 1.00 64.33 H new ATOM 0 HZ1 LYS A 14 12.132 -4.189 7.806 1.00 4.41 H new ATOM 0 HZ2 LYS A 14 11.600 -3.621 6.297 1.00 4.41 H new ATOM 0 HZ3 LYS A 14 10.935 -2.987 7.724 1.00 4.41 H new ATOM 243 N GLY A 15 8.083 -3.141 3.925 1.00 11.53 N ATOM 244 CA GLY A 15 9.003 -2.481 3.017 1.00 70.40 C ATOM 245 C GLY A 15 8.289 -1.632 1.984 1.00 2.34 C ATOM 246 O GLY A 15 7.924 -0.489 2.256 1.00 43.42 O ATOM 0 H GLY A 15 8.115 -4.160 3.902 1.00 11.53 H new ATOM 0 HA2 GLY A 15 9.686 -1.853 3.589 1.00 70.40 H new ATOM 0 HA3 GLY A 15 9.609 -3.232 2.510 1.00 70.40 H new ATOM 250 N GLY A 16 8.091 -2.191 0.794 1.00 12.05 N ATOM 251 CA GLY A 16 7.419 -1.462 -0.265 1.00 54.11 C ATOM 252 C GLY A 16 8.334 -0.475 -0.961 1.00 45.20 C ATOM 253 O GLY A 16 9.557 -0.599 -0.894 1.00 3.22 O ATOM 0 H GLY A 16 8.384 -3.136 0.545 1.00 12.05 H new ATOM 0 HA2 GLY A 16 7.028 -2.169 -0.997 1.00 54.11 H new ATOM 0 HA3 GLY A 16 6.564 -0.929 0.151 1.00 54.11 H new