USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 132 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 Set 1.1: A 5 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 9 LYS NZ :NH3+ -120:sc= 0.695 (180deg=-0.103) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc=-0.00647 (180deg=-0.0546) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 4.881 1.712 2.097 1.00 25.00 N ATOM 30 CA LEU A 3 5.473 1.642 3.418 1.00 25.00 C ATOM 31 C LEU A 3 6.133 0.305 3.689 1.00 25.00 C ATOM 32 O LEU A 3 7.112 0.207 4.419 1.00 25.00 O ATOM 33 CB LEU A 3 4.411 1.882 4.486 1.00 25.00 C ATOM 34 CG LEU A 3 4.791 1.853 5.966 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.807 2.963 6.339 1.00 25.00 C ATOM 36 CD2 LEU A 3 3.554 1.986 6.846 1.00 25.00 C ATOM 0 HA LEU A 3 6.239 2.416 3.455 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.965 2.856 4.286 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.629 1.137 4.338 1.00 25.00 H new ATOM 0 HG LEU A 3 5.266 0.888 6.142 1.00 25.00 H new ATOM 0 HD11 LEU A 3 6.043 2.898 7.401 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.719 2.833 5.756 1.00 25.00 H new ATOM 0 HD13 LEU A 3 5.374 3.940 6.123 1.00 25.00 H new ATOM 0 HD21 LEU A 3 3.849 1.963 7.895 1.00 25.00 H new ATOM 0 HD22 LEU A 3 3.054 2.930 6.631 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.872 1.160 6.643 1.00 25.00 H new ATOM 48 N SER A 4 5.646 -0.739 3.044 1.00 25.00 N ATOM 49 CA SER A 4 6.118 -2.114 3.261 1.00 25.00 C ATOM 50 C SER A 4 7.626 -2.286 3.104 1.00 25.00 C ATOM 51 O SER A 4 8.234 -3.112 3.789 1.00 25.00 O ATOM 52 CB SER A 4 5.425 -3.060 2.288 1.00 25.00 C ATOM 53 OG SER A 4 4.016 -2.934 2.375 1.00 25.00 O ATOM 0 H SER A 4 4.905 -0.667 2.347 1.00 25.00 H new ATOM 0 HA SER A 4 5.871 -2.349 4.296 1.00 25.00 H new ATOM 0 HB2 SER A 4 5.751 -2.844 1.271 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.716 -4.088 2.505 1.00 25.00 H new ATOM 0 HG SER A 4 3.593 -3.549 1.740 1.00 25.00 H new ATOM 59 N SER A 5 8.250 -1.507 2.231 1.00 25.00 N ATOM 60 CA SER A 5 9.702 -1.610 2.031 1.00 25.00 C ATOM 61 C SER A 5 10.454 -1.153 3.284 1.00 25.00 C ATOM 62 O SER A 5 11.415 -1.787 3.716 1.00 25.00 O ATOM 63 CB SER A 5 10.132 -0.758 0.834 1.00 25.00 C ATOM 64 OG SER A 5 11.530 -0.899 0.588 1.00 25.00 O ATOM 0 H SER A 5 7.788 -0.804 1.654 1.00 25.00 H new ATOM 0 HA SER A 5 9.946 -2.654 1.836 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.570 -1.057 -0.051 1.00 25.00 H new ATOM 0 HB3 SER A 5 9.895 0.289 1.023 1.00 25.00 H new ATOM 0 HG SER A 5 11.784 -0.348 -0.182 1.00 25.00 H new ATOM 70 N LEU A 6 10.003 -0.054 3.869 1.00 25.00 N ATOM 71 CA LEU A 6 10.602 0.469 5.092 1.00 25.00 C ATOM 72 C LEU A 6 10.175 -0.402 6.272 1.00 25.00 C ATOM 73 O LEU A 6 10.962 -0.693 7.167 1.00 25.00 O ATOM 74 CB LEU A 6 10.130 1.912 5.310 1.00 25.00 C ATOM 75 CG LEU A 6 10.662 2.617 6.566 1.00 25.00 C ATOM 76 CD1 LEU A 6 12.193 2.747 6.548 1.00 25.00 C ATOM 77 CD2 LEU A 6 10.025 3.997 6.684 1.00 25.00 C ATOM 0 H LEU A 6 9.220 0.497 3.516 1.00 25.00 H new ATOM 0 HA LEU A 6 11.689 0.456 5.009 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.417 2.501 4.439 1.00 25.00 H new ATOM 0 HB3 LEU A 6 9.041 1.914 5.352 1.00 25.00 H new ATOM 0 HG LEU A 6 10.396 2.008 7.430 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.526 3.251 7.455 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.642 1.755 6.499 1.00 25.00 H new ATOM 0 HD13 LEU A 6 12.499 3.327 5.677 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.403 4.497 7.576 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.273 4.589 5.803 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.942 3.893 6.758 1.00 25.00 H new ATOM 89 N TRP A 7 8.922 -0.829 6.243 1.00 25.00 N ATOM 90 CA TRP A 7 8.329 -1.602 7.325 1.00 25.00 C ATOM 91 C TRP A 7 9.101 -2.885 7.595 1.00 25.00 C ATOM 92 O TRP A 7 9.393 -3.224 8.733 1.00 25.00 O ATOM 93 CB TRP A 7 6.880 -1.934 6.977 1.00 25.00 C ATOM 94 CG TRP A 7 6.127 -2.436 8.146 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.309 -1.727 8.956 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.109 -3.779 8.658 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.790 -2.500 9.946 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.261 -3.778 9.802 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.720 -4.985 8.267 1.00 25.00 C ATOM 100 CZ2 TRP A 7 5.027 -4.939 10.569 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.488 -6.148 9.024 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.650 -6.113 10.172 1.00 25.00 C ATOM 0 H TRP A 7 8.285 -0.649 5.467 1.00 25.00 H new ATOM 0 HA TRP A 7 8.368 -0.997 8.231 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.389 -1.043 6.585 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.860 -2.683 6.185 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.094 -0.676 8.832 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.154 -2.181 10.677 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.359 -5.017 7.397 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.384 -4.914 11.436 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 6.952 -7.078 8.730 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.496 -7.016 10.745 1.00 25.00 H new ATOM 113 N LYS A 8 9.468 -3.603 6.545 1.00 25.00 N ATOM 114 CA LYS A 8 10.195 -4.858 6.737 1.00 25.00 C ATOM 115 C LYS A 8 11.618 -4.625 7.250 1.00 25.00 C ATOM 116 O LYS A 8 12.196 -5.511 7.872 1.00 25.00 O ATOM 117 CB LYS A 8 10.176 -5.705 5.473 1.00 25.00 C ATOM 118 CG LYS A 8 8.779 -6.255 5.160 1.00 25.00 C ATOM 119 CD LYS A 8 8.810 -7.169 3.942 1.00 25.00 C ATOM 120 CE LYS A 8 7.408 -7.666 3.586 1.00 25.00 C ATOM 121 NZ LYS A 8 7.424 -8.599 2.397 1.00 25.00 N ATOM 0 H LYS A 8 9.283 -3.352 5.574 1.00 25.00 H new ATOM 0 HA LYS A 8 9.675 -5.419 7.513 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.525 -5.106 4.632 1.00 25.00 H new ATOM 0 HB3 LYS A 8 10.874 -6.535 5.584 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.400 -6.805 6.021 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.091 -5.429 4.981 1.00 25.00 H new ATOM 0 HD2 LYS A 8 9.235 -6.633 3.093 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.461 -8.021 4.140 1.00 25.00 H new ATOM 0 HE2 LYS A 8 6.977 -8.180 4.445 1.00 25.00 H new ATOM 0 HE3 LYS A 8 6.765 -6.813 3.369 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 6.455 -8.913 2.189 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 7.812 -8.101 1.570 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 8.017 -9.426 2.613 1.00 25.00 H new ATOM 135 N LYS A 9 12.167 -3.435 7.041 1.00 25.00 N ATOM 136 CA LYS A 9 13.479 -3.106 7.610 1.00 25.00 C ATOM 137 C LYS A 9 13.349 -2.885 9.119 1.00 25.00 C ATOM 138 O LYS A 9 14.101 -3.463 9.894 1.00 25.00 O ATOM 139 CB LYS A 9 14.083 -1.865 6.954 1.00 25.00 C ATOM 140 CG LYS A 9 14.431 -2.082 5.481 1.00 25.00 C ATOM 141 CD LYS A 9 14.927 -0.791 4.831 1.00 25.00 C ATOM 142 CE LYS A 9 15.275 -1.018 3.357 1.00 25.00 C ATOM 143 NZ LYS A 9 14.057 -1.358 2.528 1.00 25.00 N ATOM 0 H LYS A 9 11.738 -2.690 6.493 1.00 25.00 H new ATOM 0 HA LYS A 9 14.148 -3.945 7.417 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.379 -1.037 7.038 1.00 25.00 H new ATOM 0 HB3 LYS A 9 14.983 -1.575 7.496 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.198 -2.852 5.396 1.00 25.00 H new ATOM 0 HG3 LYS A 9 13.553 -2.446 4.948 1.00 25.00 H new ATOM 0 HD2 LYS A 9 14.160 -0.020 4.913 1.00 25.00 H new ATOM 0 HD3 LYS A 9 15.805 -0.425 5.364 1.00 25.00 H new ATOM 0 HE2 LYS A 9 15.747 -0.122 2.955 1.00 25.00 H new ATOM 0 HE3 LYS A 9 16.003 -1.825 3.278 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 14.183 -2.295 2.094 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 13.214 -1.369 3.137 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 13.935 -0.644 1.781 1.00 25.00 H new ATOM 157 N LEU A 10 12.366 -2.096 9.544 1.00 25.00 N ATOM 158 CA LEU A 10 12.160 -1.848 10.986 1.00 25.00 C ATOM 159 C LEU A 10 11.658 -3.110 11.691 1.00 25.00 C ATOM 160 O LEU A 10 11.859 -3.279 12.892 1.00 25.00 O ATOM 161 CB LEU A 10 11.238 -0.633 11.229 1.00 25.00 C ATOM 162 CG LEU A 10 9.827 -0.571 10.616 1.00 25.00 C ATOM 163 CD1 LEU A 10 8.790 -1.319 11.445 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.409 0.889 10.482 1.00 25.00 C ATOM 0 H LEU A 10 11.705 -1.620 8.930 1.00 25.00 H new ATOM 0 HA LEU A 10 13.125 -1.595 11.426 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.122 -0.532 12.308 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.775 0.250 10.882 1.00 25.00 H new ATOM 0 HG LEU A 10 9.871 -1.058 9.642 1.00 25.00 H new ATOM 0 HD11 LEU A 10 7.815 -1.241 10.964 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.074 -2.369 11.522 1.00 25.00 H new ATOM 0 HD13 LEU A 10 8.739 -0.883 12.443 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.410 0.943 10.048 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.403 1.358 11.466 1.00 25.00 H new ATOM 0 HD23 LEU A 10 10.114 1.411 9.835 1.00 25.00 H new ATOM 176 N LYS A 11 11.083 -4.036 10.928 1.00 25.00 N ATOM 177 CA LYS A 11 10.668 -5.342 11.461 1.00 25.00 C ATOM 178 C LYS A 11 11.835 -6.065 12.138 1.00 25.00 C ATOM 179 O LYS A 11 11.629 -6.868 13.024 1.00 25.00 O ATOM 180 CB LYS A 11 10.120 -6.238 10.341 1.00 25.00 C ATOM 181 CG LYS A 11 9.429 -7.510 10.841 1.00 25.00 C ATOM 182 CD LYS A 11 9.260 -8.540 9.727 1.00 25.00 C ATOM 183 CE LYS A 11 8.669 -9.845 10.274 1.00 25.00 C ATOM 184 NZ LYS A 11 7.298 -9.660 10.889 1.00 25.00 N ATOM 0 H LYS A 11 10.891 -3.911 9.934 1.00 25.00 H new ATOM 0 HA LYS A 11 9.888 -5.152 12.198 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.412 -5.663 9.744 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.940 -6.518 9.680 1.00 25.00 H new ATOM 0 HG2 LYS A 11 10.012 -7.945 11.653 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.452 -7.255 11.252 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.609 -8.138 8.951 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.225 -8.740 9.262 1.00 25.00 H new ATOM 0 HE2 LYS A 11 8.604 -10.575 9.467 1.00 25.00 H new ATOM 0 HE3 LYS A 11 9.345 -10.258 11.023 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 6.899 -10.589 11.133 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 7.379 -9.081 11.749 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 6.673 -9.183 10.208 1.00 25.00 H new ATOM 198 N LYS A 12 13.066 -5.772 11.734 1.00 25.00 N ATOM 199 CA LYS A 12 14.222 -6.409 12.356 1.00 25.00 C ATOM 200 C LYS A 12 14.280 -6.151 13.862 1.00 25.00 C ATOM 201 O LYS A 12 14.702 -7.011 14.628 1.00 25.00 O ATOM 202 CB LYS A 12 15.510 -5.937 11.673 1.00 25.00 C ATOM 203 CG LYS A 12 16.729 -6.815 11.954 1.00 25.00 C ATOM 204 CD LYS A 12 17.646 -6.223 13.031 1.00 25.00 C ATOM 205 CE LYS A 12 18.869 -7.121 13.264 1.00 25.00 C ATOM 206 NZ LYS A 12 19.777 -6.568 14.332 1.00 25.00 N ATOM 0 H LYS A 12 13.288 -5.109 10.991 1.00 25.00 H new ATOM 0 HA LYS A 12 14.120 -7.486 12.223 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.344 -5.900 10.596 1.00 25.00 H new ATOM 0 HB3 LYS A 12 15.727 -4.919 11.997 1.00 25.00 H new ATOM 0 HG2 LYS A 12 16.395 -7.804 12.269 1.00 25.00 H new ATOM 0 HG3 LYS A 12 17.296 -6.949 11.033 1.00 25.00 H new ATOM 0 HD2 LYS A 12 17.973 -5.228 12.729 1.00 25.00 H new ATOM 0 HD3 LYS A 12 17.092 -6.108 13.963 1.00 25.00 H new ATOM 0 HE2 LYS A 12 18.537 -8.119 13.551 1.00 25.00 H new ATOM 0 HE3 LYS A 12 19.426 -7.225 12.333 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 20.591 -7.203 14.459 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 20.114 -5.626 14.047 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 19.254 -6.492 15.228 1.00 25.00 H new ATOM 220 N ILE A 13 13.842 -4.979 14.285 1.00 25.00 N ATOM 221 CA ILE A 13 13.790 -4.637 15.706 1.00 25.00 C ATOM 222 C ILE A 13 12.624 -5.383 16.355 1.00 25.00 C ATOM 223 O ILE A 13 12.733 -5.879 17.462 1.00 25.00 O ATOM 224 CB ILE A 13 13.590 -3.094 15.903 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.676 -2.297 15.134 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.592 -2.713 17.396 1.00 25.00 C ATOM 227 CD1 ILE A 13 16.155 -2.565 15.550 1.00 25.00 C ATOM 0 H ILE A 13 13.514 -4.239 13.664 1.00 25.00 H new ATOM 0 HA ILE A 13 14.733 -4.926 16.171 1.00 25.00 H new ATOM 0 HB ILE A 13 12.614 -2.832 15.494 1.00 25.00 H new ATOM 0 HG12 ILE A 13 14.574 -2.518 14.071 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.473 -1.233 15.259 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.451 -1.637 17.497 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.782 -3.234 17.906 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.544 -2.998 17.843 1.00 25.00 H new ATOM 0 HD11 ILE A 13 16.821 -1.951 14.943 1.00 25.00 H new ATOM 0 HD12 ILE A 13 16.288 -2.314 16.602 1.00 25.00 H new ATOM 0 HD13 ILE A 13 16.391 -3.618 15.396 1.00 25.00 H new ATOM 239 N ILE A 14 11.515 -5.463 15.632 1.00 25.00 N ATOM 240 CA ILE A 14 10.284 -6.107 16.122 1.00 25.00 C ATOM 241 C ILE A 14 10.506 -7.609 16.349 1.00 25.00 C ATOM 242 O ILE A 14 9.913 -8.220 17.226 1.00 25.00 O ATOM 243 CB ILE A 14 9.113 -5.888 15.088 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.889 -4.372 14.897 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.792 -6.585 15.547 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.780 -3.991 13.903 1.00 25.00 C ATOM 0 H ILE A 14 11.434 -5.086 14.688 1.00 25.00 H new ATOM 0 HA ILE A 14 10.014 -5.651 17.075 1.00 25.00 H new ATOM 0 HB ILE A 14 9.398 -6.344 14.140 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.653 -3.932 15.866 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.824 -3.923 14.562 1.00 25.00 H new ATOM 0 HG21 ILE A 14 7.012 -6.409 14.807 1.00 25.00 H new ATOM 0 HG22 ILE A 14 7.962 -7.657 15.647 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.479 -6.176 16.508 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.704 -2.905 13.842 1.00 25.00 H new ATOM 0 HD12 ILE A 14 8.019 -4.394 12.919 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.830 -4.403 14.243 1.00 25.00 H new ATOM 258 N ALA A 15 11.362 -8.191 15.528 1.00 25.00 N ATOM 259 CA ALA A 15 11.639 -9.618 15.561 1.00 25.00 C ATOM 260 C ALA A 15 12.547 -10.060 16.731 1.00 25.00 C ATOM 261 O ALA A 15 12.967 -11.221 16.777 1.00 25.00 O ATOM 262 CB ALA A 15 12.262 -10.040 14.216 1.00 25.00 C ATOM 0 H ALA A 15 11.888 -7.685 14.815 1.00 25.00 H new ATOM 0 HA ALA A 15 10.685 -10.120 15.726 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.473 -11.109 14.232 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.565 -9.820 13.407 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.189 -9.490 14.056 1.00 25.00 H new