USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 121 hydrogens (2 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 1 ILE N :NH3+ 141:sc= -0.0489 (180deg=-0.731) USER MOD Single : A 4 LYS NZ :NH3+ -154:sc=-0.00874 (180deg=-0.975!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -10.109 -3.006 5.189 1.00 0.00 N ATOM 2 CA ILE A 1 -9.477 -2.928 3.841 1.00 0.00 C ATOM 3 C ILE A 1 -8.039 -3.451 3.900 1.00 0.00 C ATOM 4 O ILE A 1 -7.328 -3.234 4.861 1.00 0.00 O ATOM 5 CB ILE A 1 -9.494 -1.443 3.481 1.00 0.00 C ATOM 6 CG1 ILE A 1 -9.101 -1.271 2.012 1.00 0.00 C ATOM 7 CG2 ILE A 1 -8.496 -0.692 4.364 1.00 0.00 C ATOM 8 CD1 ILE A 1 -10.339 -1.447 1.129 1.00 0.00 C ATOM 0 H1 ILE A 1 -10.698 -2.163 5.346 1.00 0.00 H new ATOM 0 H2 ILE A 1 -10.702 -3.858 5.246 1.00 0.00 H new ATOM 0 H3 ILE A 1 -9.368 -3.051 5.918 1.00 0.00 H new ATOM 0 HA ILE A 1 -10.004 -3.532 3.102 1.00 0.00 H new ATOM 0 HB ILE A 1 -10.495 -1.042 3.641 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -8.666 -0.284 1.854 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -8.340 -2.002 1.740 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -8.508 0.367 4.107 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -8.773 -0.815 5.411 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -7.495 -1.093 4.204 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -10.060 -1.325 0.082 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -10.755 -2.443 1.280 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -11.085 -0.699 1.395 1.00 0.00 H new ATOM 22 N LEU A 2 -7.606 -4.139 2.879 1.00 0.00 N ATOM 23 CA LEU A 2 -6.214 -4.675 2.878 1.00 0.00 C ATOM 24 C LEU A 2 -5.204 -3.527 2.954 1.00 0.00 C ATOM 25 O LEU A 2 -4.084 -3.702 3.391 1.00 0.00 O ATOM 26 CB LEU A 2 -6.077 -5.421 1.550 1.00 0.00 C ATOM 27 CG LEU A 2 -6.199 -6.926 1.795 1.00 0.00 C ATOM 28 CD1 LEU A 2 -6.683 -7.614 0.518 1.00 0.00 C ATOM 29 CD2 LEU A 2 -4.832 -7.490 2.190 1.00 0.00 C ATOM 0 H LEU A 2 -8.155 -4.353 2.046 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.022 -5.324 3.732 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.849 -5.091 0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.115 -5.193 1.090 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.914 -7.106 2.598 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.770 -8.686 0.693 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.656 -7.213 0.235 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.969 -7.434 -0.285 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.918 -8.562 2.365 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.118 -7.309 1.387 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.486 -7.000 3.100 1.00 0.00 H new ATOM 41 N GLY A 3 -5.590 -2.355 2.532 1.00 0.00 N ATOM 42 CA GLY A 3 -4.650 -1.199 2.581 1.00 0.00 C ATOM 43 C GLY A 3 -4.453 -0.639 1.173 1.00 0.00 C ATOM 44 O GLY A 3 -3.532 -1.008 0.470 1.00 0.00 O ATOM 0 H GLY A 3 -6.515 -2.147 2.155 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.044 -0.425 3.239 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.692 -1.513 2.996 1.00 0.00 H new ATOM 48 N LYS A 4 -5.306 0.254 0.755 1.00 0.00 N ATOM 49 CA LYS A 4 -5.160 0.841 -0.606 1.00 0.00 C ATOM 50 C LYS A 4 -3.918 1.727 -0.648 1.00 0.00 C ATOM 51 O LYS A 4 -3.060 1.578 -1.496 1.00 0.00 O ATOM 52 CB LYS A 4 -6.425 1.673 -0.822 1.00 0.00 C ATOM 53 CG LYS A 4 -7.319 0.983 -1.855 1.00 0.00 C ATOM 54 CD LYS A 4 -6.571 0.874 -3.185 1.00 0.00 C ATOM 55 CE LYS A 4 -7.579 0.823 -4.336 1.00 0.00 C ATOM 56 NZ LYS A 4 -8.577 -0.205 -3.926 1.00 0.00 N ATOM 0 H LYS A 4 -6.097 0.602 1.296 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.044 0.082 -1.380 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.962 1.789 0.119 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.161 2.674 -1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.602 -0.009 -1.502 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.241 1.549 -1.989 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.904 1.727 -3.310 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.949 -0.021 -3.192 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.052 1.793 -4.491 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.094 0.551 -5.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.018 -0.618 -4.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.101 -0.954 -3.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.309 0.238 -3.335 1.00 0.00 H new ATOM 70 N ILE A 5 -3.812 2.639 0.273 1.00 0.00 N ATOM 71 CA ILE A 5 -2.621 3.531 0.306 1.00 0.00 C ATOM 72 C ILE A 5 -1.379 2.710 0.654 1.00 0.00 C ATOM 73 O ILE A 5 -0.273 3.034 0.265 1.00 0.00 O ATOM 74 CB ILE A 5 -2.923 4.548 1.406 1.00 0.00 C ATOM 75 CG1 ILE A 5 -3.947 5.563 0.892 1.00 0.00 C ATOM 76 CG2 ILE A 5 -1.635 5.275 1.797 1.00 0.00 C ATOM 77 CD1 ILE A 5 -3.283 6.491 -0.126 1.00 0.00 C ATOM 0 H ILE A 5 -4.500 2.807 1.007 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.429 4.018 -0.650 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.327 4.033 2.278 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.788 5.045 0.432 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.346 6.144 1.723 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.850 6.000 2.582 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.905 4.552 2.162 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.230 5.791 0.927 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.014 7.213 -0.491 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -2.456 7.020 0.349 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.905 5.903 -0.962 1.00 0.00 H new ATOM 89 N TRP A 6 -1.556 1.641 1.383 1.00 0.00 N ATOM 90 CA TRP A 6 -0.392 0.789 1.754 1.00 0.00 C ATOM 91 C TRP A 6 0.059 -0.032 0.544 1.00 0.00 C ATOM 92 O TRP A 6 1.201 -0.433 0.444 1.00 0.00 O ATOM 93 CB TRP A 6 -0.912 -0.126 2.864 1.00 0.00 C ATOM 94 CG TRP A 6 0.083 -1.213 3.122 1.00 0.00 C ATOM 95 CD1 TRP A 6 -0.026 -2.486 2.680 1.00 0.00 C ATOM 96 CD2 TRP A 6 1.330 -1.145 3.873 1.00 0.00 C ATOM 97 NE1 TRP A 6 1.075 -3.205 3.110 1.00 0.00 N ATOM 98 CE2 TRP A 6 1.940 -2.421 3.850 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.985 -0.110 4.564 1.00 0.00 C ATOM 100 CZ2 TRP A 6 3.156 -2.663 4.490 1.00 0.00 C ATOM 101 CZ3 TRP A 6 3.210 -0.350 5.210 1.00 0.00 C ATOM 102 CH2 TRP A 6 3.794 -1.624 5.172 1.00 0.00 C ATOM 0 H TRP A 6 -2.458 1.322 1.737 1.00 0.00 H new ATOM 0 HA TRP A 6 0.468 1.374 2.081 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.082 0.449 3.774 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.871 -0.557 2.575 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -0.840 -2.878 2.088 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.229 -4.192 2.906 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.544 0.875 4.598 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.601 -3.647 4.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.704 0.452 5.739 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.736 -1.802 5.669 1.00 0.00 H new ATOM 113 N GLU A 7 -0.832 -0.284 -0.377 1.00 0.00 N ATOM 114 CA GLU A 7 -0.455 -1.075 -1.583 1.00 0.00 C ATOM 115 C GLU A 7 0.744 -0.430 -2.278 1.00 0.00 C ATOM 116 O GLU A 7 1.661 -1.098 -2.711 1.00 0.00 O ATOM 117 CB GLU A 7 -1.688 -1.033 -2.485 1.00 0.00 C ATOM 118 CG GLU A 7 -2.170 -2.459 -2.758 1.00 0.00 C ATOM 119 CD GLU A 7 -3.069 -2.921 -1.610 1.00 0.00 C ATOM 120 OE1 GLU A 7 -2.537 -3.409 -0.626 1.00 0.00 O ATOM 121 OE2 GLU A 7 -4.275 -2.779 -1.733 1.00 0.00 O ATOM 0 H GLU A 7 -1.804 0.024 -0.346 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.168 -2.097 -1.337 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.480 -0.455 -2.009 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.448 -0.533 -3.423 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.717 -2.495 -3.700 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.317 -3.130 -2.859 1.00 0.00 H new ATOM 128 N GLY A 8 0.740 0.868 -2.384 1.00 0.00 N ATOM 129 CA GLY A 8 1.877 1.567 -3.047 1.00 0.00 C ATOM 130 C GLY A 8 3.058 1.644 -2.079 1.00 0.00 C ATOM 131 O GLY A 8 4.204 1.667 -2.483 1.00 0.00 O ATOM 0 H GLY A 8 -0.002 1.477 -2.040 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.168 1.034 -3.952 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.575 2.569 -3.351 1.00 0.00 H new ATOM 135 N ILE A 9 2.788 1.682 -0.803 1.00 0.00 N ATOM 136 CA ILE A 9 3.897 1.755 0.191 1.00 0.00 C ATOM 137 C ILE A 9 4.682 0.440 0.203 1.00 0.00 C ATOM 138 O ILE A 9 5.893 0.429 0.115 1.00 0.00 O ATOM 139 CB ILE A 9 3.209 1.981 1.538 1.00 0.00 C ATOM 140 CG1 ILE A 9 2.549 3.361 1.546 1.00 0.00 C ATOM 141 CG2 ILE A 9 4.244 1.906 2.662 1.00 0.00 C ATOM 142 CD1 ILE A 9 2.004 3.658 2.944 1.00 0.00 C ATOM 0 H ILE A 9 1.849 1.666 -0.406 1.00 0.00 H new ATOM 0 HA ILE A 9 4.608 2.548 -0.041 1.00 0.00 H new ATOM 0 HB ILE A 9 2.452 1.212 1.691 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.272 4.123 1.257 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.741 3.394 0.815 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.752 2.067 3.621 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.716 0.924 2.657 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.003 2.674 2.510 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.534 4.641 2.950 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.267 2.902 3.216 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.822 3.643 3.664 1.00 0.00 H new ATOM 154 N LYS A 10 4.001 -0.668 0.309 1.00 0.00 N ATOM 155 CA LYS A 10 4.708 -1.980 0.324 1.00 0.00 C ATOM 156 C LYS A 10 5.401 -2.223 -1.020 1.00 0.00 C ATOM 157 O LYS A 10 6.354 -2.971 -1.111 1.00 0.00 O ATOM 158 CB LYS A 10 3.612 -3.019 0.559 1.00 0.00 C ATOM 159 CG LYS A 10 2.679 -3.062 -0.653 1.00 0.00 C ATOM 160 CD LYS A 10 2.888 -4.374 -1.412 1.00 0.00 C ATOM 161 CE LYS A 10 1.632 -4.700 -2.224 1.00 0.00 C ATOM 162 NZ LYS A 10 1.063 -5.917 -1.580 1.00 0.00 N ATOM 0 H LYS A 10 2.985 -0.722 0.386 1.00 0.00 H new ATOM 0 HA LYS A 10 5.481 -2.024 1.091 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.056 -4.001 0.724 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.047 -2.770 1.457 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.641 -2.978 -0.330 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.878 -2.214 -1.309 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.750 -4.290 -2.074 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.101 -5.182 -0.712 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.922 -3.873 -2.202 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.875 -4.884 -3.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.198 -6.203 -2.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.758 -6.689 -1.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.835 -5.710 -0.587 1.00 0.00 H new ATOM 176 N SER A 11 4.930 -1.595 -2.062 1.00 0.00 N ATOM 177 CA SER A 11 5.562 -1.791 -3.398 1.00 0.00 C ATOM 178 C SER A 11 6.808 -0.910 -3.526 1.00 0.00 C ATOM 179 O SER A 11 7.675 -1.159 -4.341 1.00 0.00 O ATOM 180 CB SER A 11 4.498 -1.363 -4.407 1.00 0.00 C ATOM 181 OG SER A 11 4.991 -1.569 -5.725 1.00 0.00 O ATOM 0 H SER A 11 4.136 -0.955 -2.047 1.00 0.00 H new ATOM 0 HA SER A 11 5.882 -2.821 -3.557 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.584 -1.937 -4.254 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.244 -0.313 -4.261 1.00 0.00 H new ATOM 0 HG SER A 11 4.310 -1.297 -6.375 1.00 0.00 H new ATOM 187 N LEU A 12 6.904 0.117 -2.727 1.00 0.00 N ATOM 188 CA LEU A 12 8.095 1.012 -2.803 1.00 0.00 C ATOM 189 C LEU A 12 9.278 0.381 -2.065 1.00 0.00 C ATOM 190 O LEU A 12 10.424 0.654 -2.361 1.00 0.00 O ATOM 191 CB LEU A 12 7.661 2.306 -2.113 1.00 0.00 C ATOM 192 CG LEU A 12 7.178 3.308 -3.164 1.00 0.00 C ATOM 193 CD1 LEU A 12 6.127 4.229 -2.544 1.00 0.00 C ATOM 194 CD2 LEU A 12 8.363 4.143 -3.653 1.00 0.00 C ATOM 0 H LEU A 12 6.210 0.376 -2.025 1.00 0.00 H new ATOM 0 HA LEU A 12 8.418 1.185 -3.830 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.864 2.100 -1.398 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.494 2.727 -1.549 1.00 0.00 H new ATOM 0 HG LEU A 12 6.740 2.771 -4.005 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.782 4.943 -3.292 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.283 3.634 -2.194 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.565 4.767 -1.703 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.020 4.857 -4.402 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.801 4.681 -2.812 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.113 3.487 -4.094 1.00 0.00 H new ATOM 206 N PHE A 13 9.008 -0.463 -1.107 1.00 0.00 N ATOM 207 CA PHE A 13 10.118 -1.111 -0.350 1.00 0.00 C ATOM 208 C PHE A 13 10.835 -2.133 -1.237 1.00 0.00 C ATOM 209 O PHE A 13 10.362 -3.237 -1.423 1.00 0.00 O ATOM 210 CB PHE A 13 9.437 -1.808 0.828 1.00 0.00 C ATOM 211 CG PHE A 13 10.115 -1.402 2.113 1.00 0.00 C ATOM 212 CD1 PHE A 13 10.526 -0.076 2.295 1.00 0.00 C ATOM 213 CD2 PHE A 13 10.335 -2.347 3.121 1.00 0.00 C ATOM 214 CE1 PHE A 13 11.155 0.304 3.483 1.00 0.00 C ATOM 215 CE2 PHE A 13 10.965 -1.967 4.312 1.00 0.00 C ATOM 216 CZ PHE A 13 11.376 -0.640 4.493 1.00 0.00 C ATOM 0 H PHE A 13 8.068 -0.732 -0.816 1.00 0.00 H new ATOM 0 HA PHE A 13 10.869 -0.393 -0.021 1.00 0.00 H new ATOM 0 HB2 PHE A 13 8.381 -1.541 0.861 1.00 0.00 H new ATOM 0 HB3 PHE A 13 9.488 -2.890 0.703 1.00 0.00 H new ATOM 0 HD1 PHE A 13 10.357 0.653 1.517 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.019 -3.370 2.980 1.00 0.00 H new ATOM 0 HE1 PHE A 13 11.471 1.327 3.623 1.00 0.00 H new ATOM 0 HE2 PHE A 13 11.134 -2.696 5.091 1.00 0.00 H new ATOM 0 HZ PHE A 13 11.863 -0.345 5.411 1.00 0.00 H new HETATM 226 N NH2 A 14 11.968 -1.809 -1.797 1.00 0.00 N TER 229 NH2 A 14