USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=3 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 4 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000552) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 5.217 1.885 2.086 1.00 25.00 N ATOM 30 CA LEU A 3 5.525 1.676 3.500 1.00 25.00 C ATOM 31 C LEU A 3 6.152 0.314 3.782 1.00 25.00 C ATOM 32 O LEU A 3 7.041 0.232 4.618 1.00 25.00 O ATOM 33 CB LEU A 3 4.253 1.855 4.355 1.00 25.00 C ATOM 34 CG LEU A 3 4.413 1.787 5.892 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.389 2.852 6.412 1.00 25.00 C ATOM 36 CD2 LEU A 3 3.050 1.986 6.528 1.00 25.00 C ATOM 0 HA LEU A 3 6.266 2.428 3.771 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.812 2.820 4.105 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.536 1.090 4.057 1.00 25.00 H new ATOM 0 HG LEU A 3 4.824 0.813 6.156 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.473 2.770 7.496 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.369 2.700 5.959 1.00 25.00 H new ATOM 0 HD13 LEU A 3 5.019 3.843 6.151 1.00 25.00 H new ATOM 0 HD21 LEU A 3 3.145 1.941 7.613 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.652 2.959 6.239 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.373 1.202 6.190 1.00 25.00 H new ATOM 48 N SER A 4 5.718 -0.732 3.079 1.00 25.00 N ATOM 49 CA SER A 4 6.211 -2.101 3.334 1.00 25.00 C ATOM 50 C SER A 4 7.729 -2.208 3.249 1.00 25.00 C ATOM 51 O SER A 4 8.354 -2.986 3.986 1.00 25.00 O ATOM 52 CB SER A 4 5.586 -3.142 2.369 1.00 25.00 C ATOM 53 OG SER A 4 6.311 -4.359 2.462 1.00 25.00 O ATOM 0 H SER A 4 5.029 -0.666 2.330 1.00 25.00 H new ATOM 0 HA SER A 4 5.900 -2.323 4.355 1.00 25.00 H new ATOM 0 HB2 SER A 4 4.539 -3.308 2.623 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.610 -2.768 1.346 1.00 25.00 H new ATOM 0 HG SER A 4 5.919 -5.021 1.855 1.00 25.00 H new ATOM 59 N SER A 5 8.337 -1.458 2.350 1.00 25.00 N ATOM 60 CA SER A 5 9.780 -1.544 2.166 1.00 25.00 C ATOM 61 C SER A 5 10.495 -1.091 3.432 1.00 25.00 C ATOM 62 O SER A 5 11.407 -1.764 3.938 1.00 25.00 O ATOM 63 CB SER A 5 10.181 -0.671 0.986 1.00 25.00 C ATOM 64 OG SER A 5 11.574 -0.725 0.777 1.00 25.00 O ATOM 0 H SER A 5 7.865 -0.789 1.741 1.00 25.00 H new ATOM 0 HA SER A 5 10.065 -2.576 1.964 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.660 -1.003 0.088 1.00 25.00 H new ATOM 0 HB3 SER A 5 9.875 0.359 1.169 1.00 25.00 H new ATOM 0 HG SER A 5 11.812 -0.159 0.013 1.00 25.00 H new ATOM 70 N LEU A 6 10.023 0.017 3.979 1.00 25.00 N ATOM 71 CA LEU A 6 10.570 0.538 5.224 1.00 25.00 C ATOM 72 C LEU A 6 10.168 -0.363 6.390 1.00 25.00 C ATOM 73 O LEU A 6 10.952 -0.620 7.304 1.00 25.00 O ATOM 74 CB LEU A 6 10.027 1.954 5.450 1.00 25.00 C ATOM 75 CG LEU A 6 10.464 2.670 6.739 1.00 25.00 C ATOM 76 CD1 LEU A 6 11.987 2.903 6.748 1.00 25.00 C ATOM 77 CD2 LEU A 6 9.719 4.003 6.852 1.00 25.00 C ATOM 0 H LEU A 6 9.265 0.573 3.583 1.00 25.00 H new ATOM 0 HA LEU A 6 11.658 0.564 5.163 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.325 2.571 4.602 1.00 25.00 H new ATOM 0 HB3 LEU A 6 8.938 1.905 5.442 1.00 25.00 H new ATOM 0 HG LEU A 6 10.218 2.042 7.595 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.272 3.411 7.669 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.502 1.944 6.688 1.00 25.00 H new ATOM 0 HD13 LEU A 6 12.266 3.519 5.893 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.025 4.515 7.764 1.00 25.00 H new ATOM 0 HD22 LEU A 6 9.955 4.626 5.990 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.645 3.818 6.883 1.00 25.00 H new ATOM 89 N TRP A 7 8.933 -0.834 6.344 1.00 25.00 N ATOM 90 CA TRP A 7 8.363 -1.650 7.401 1.00 25.00 C ATOM 91 C TRP A 7 9.121 -2.940 7.629 1.00 25.00 C ATOM 92 O TRP A 7 9.432 -3.287 8.753 1.00 25.00 O ATOM 93 CB TRP A 7 6.916 -1.969 7.069 1.00 25.00 C ATOM 94 CG TRP A 7 6.177 -2.476 8.232 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.406 -1.769 9.071 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.130 -3.832 8.711 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.880 -2.548 10.055 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.313 -3.837 9.874 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.692 -5.039 8.269 1.00 25.00 C ATOM 100 CZ2 TRP A 7 5.064 -5.013 10.608 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.445 -6.216 8.998 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.641 -6.189 10.163 1.00 25.00 C ATOM 0 H TRP A 7 8.295 -0.660 5.568 1.00 25.00 H new ATOM 0 HA TRP A 7 8.432 -1.071 8.322 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.425 -1.071 6.692 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.883 -2.709 6.270 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.224 -0.709 8.977 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.266 -2.227 10.803 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.306 -5.064 7.381 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.442 -4.997 11.491 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 6.873 -7.150 8.666 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.475 -7.103 10.714 1.00 25.00 H new ATOM 113 N LYS A 8 9.455 -3.656 6.569 1.00 25.00 N ATOM 114 CA LYS A 8 10.182 -4.912 6.720 1.00 25.00 C ATOM 115 C LYS A 8 11.607 -4.661 7.164 1.00 25.00 C ATOM 116 O LYS A 8 12.226 -5.546 7.738 1.00 25.00 O ATOM 117 CB LYS A 8 10.128 -5.726 5.431 1.00 25.00 C ATOM 118 CG LYS A 8 8.707 -6.214 5.162 1.00 25.00 C ATOM 119 CD LYS A 8 8.578 -6.976 3.845 1.00 25.00 C ATOM 120 CE LYS A 8 7.109 -7.346 3.632 1.00 25.00 C ATOM 121 NZ LYS A 8 6.775 -7.770 2.245 1.00 25.00 N ATOM 0 H LYS A 8 9.240 -3.397 5.606 1.00 25.00 H new ATOM 0 HA LYS A 8 9.697 -5.499 7.500 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.473 -5.117 4.595 1.00 25.00 H new ATOM 0 HB3 LYS A 8 10.803 -6.579 5.505 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.389 -6.859 5.981 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.031 -5.359 5.148 1.00 25.00 H new ATOM 0 HD2 LYS A 8 8.937 -6.364 3.018 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.194 -7.875 3.867 1.00 25.00 H new ATOM 0 HE2 LYS A 8 6.847 -8.152 4.318 1.00 25.00 H new ATOM 0 HE3 LYS A 8 6.489 -6.489 3.896 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 5.763 -8.002 2.187 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 6.991 -6.997 1.584 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 7.337 -8.608 1.993 1.00 25.00 H new ATOM 135 N LYS A 9 12.134 -3.466 6.921 1.00 25.00 N ATOM 136 CA LYS A 9 13.449 -3.098 7.455 1.00 25.00 C ATOM 137 C LYS A 9 13.355 -2.882 8.968 1.00 25.00 C ATOM 138 O LYS A 9 14.092 -3.513 9.719 1.00 25.00 O ATOM 139 CB LYS A 9 13.997 -1.834 6.758 1.00 25.00 C ATOM 140 CG LYS A 9 15.142 -2.110 5.794 1.00 25.00 C ATOM 141 CD LYS A 9 14.695 -2.854 4.538 1.00 25.00 C ATOM 142 CE LYS A 9 15.615 -4.044 4.194 1.00 25.00 C ATOM 143 NZ LYS A 9 15.463 -5.194 5.156 1.00 25.00 N ATOM 0 H LYS A 9 11.681 -2.741 6.365 1.00 25.00 H new ATOM 0 HA LYS A 9 14.144 -3.914 7.256 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.186 -1.350 6.214 1.00 25.00 H new ATOM 0 HB3 LYS A 9 14.336 -1.130 7.518 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.603 -1.165 5.506 1.00 25.00 H new ATOM 0 HG3 LYS A 9 15.907 -2.696 6.304 1.00 25.00 H new ATOM 0 HD2 LYS A 9 13.676 -3.216 4.678 1.00 25.00 H new ATOM 0 HD3 LYS A 9 14.675 -2.160 3.697 1.00 25.00 H new ATOM 0 HE2 LYS A 9 15.394 -4.389 3.184 1.00 25.00 H new ATOM 0 HE3 LYS A 9 16.652 -3.709 4.196 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 16.091 -5.972 4.869 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 15.716 -4.880 6.115 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 14.477 -5.524 5.149 1.00 25.00 H new ATOM 157 N LEU A 10 12.413 -2.058 9.419 1.00 25.00 N ATOM 158 CA LEU A 10 12.242 -1.807 10.855 1.00 25.00 C ATOM 159 C LEU A 10 11.736 -3.058 11.591 1.00 25.00 C ATOM 160 O LEU A 10 11.958 -3.202 12.789 1.00 25.00 O ATOM 161 CB LEU A 10 11.360 -0.576 11.103 1.00 25.00 C ATOM 162 CG LEU A 10 9.831 -0.662 10.885 1.00 25.00 C ATOM 163 CD1 LEU A 10 9.083 -1.130 12.142 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.289 0.700 10.455 1.00 25.00 C ATOM 0 H LEU A 10 11.759 -1.554 8.820 1.00 25.00 H new ATOM 0 HA LEU A 10 13.222 -1.580 11.275 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.523 -0.263 12.134 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.734 0.224 10.464 1.00 25.00 H new ATOM 0 HG LEU A 10 9.662 -1.403 10.103 1.00 25.00 H new ATOM 0 HD11 LEU A 10 8.014 -1.173 11.934 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.437 -2.120 12.428 1.00 25.00 H new ATOM 0 HD13 LEU A 10 9.267 -0.429 12.957 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.212 0.632 10.303 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.500 1.437 11.230 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.768 1.005 9.524 1.00 25.00 H new ATOM 176 N LYS A 11 11.137 -3.997 10.859 1.00 25.00 N ATOM 177 CA LYS A 11 10.703 -5.290 11.419 1.00 25.00 C ATOM 178 C LYS A 11 11.843 -6.030 12.106 1.00 25.00 C ATOM 179 O LYS A 11 11.614 -6.823 13.002 1.00 25.00 O ATOM 180 CB LYS A 11 10.116 -6.200 10.334 1.00 25.00 C ATOM 181 CG LYS A 11 9.284 -7.363 10.891 1.00 25.00 C ATOM 182 CD LYS A 11 9.147 -8.502 9.899 1.00 25.00 C ATOM 183 CE LYS A 11 8.294 -9.618 10.506 1.00 25.00 C ATOM 184 NZ LYS A 11 8.253 -10.834 9.629 1.00 25.00 N ATOM 0 H LYS A 11 10.937 -3.890 9.865 1.00 25.00 H new ATOM 0 HA LYS A 11 9.937 -5.055 12.158 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.491 -5.603 9.670 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.929 -6.603 9.730 1.00 25.00 H new ATOM 0 HG2 LYS A 11 9.749 -7.734 11.804 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.293 -7.000 11.163 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.689 -8.141 8.978 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.132 -8.887 9.635 1.00 25.00 H new ATOM 0 HE2 LYS A 11 8.694 -9.889 11.483 1.00 25.00 H new ATOM 0 HE3 LYS A 11 7.280 -9.253 10.667 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 7.665 -11.565 10.077 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 7.848 -10.582 8.705 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 9.218 -11.199 9.496 1.00 25.00 H new ATOM 198 N LYS A 12 13.082 -5.774 11.709 1.00 25.00 N ATOM 199 CA LYS A 12 14.210 -6.424 12.376 1.00 25.00 C ATOM 200 C LYS A 12 14.239 -6.114 13.876 1.00 25.00 C ATOM 201 O LYS A 12 14.687 -6.930 14.656 1.00 25.00 O ATOM 202 CB LYS A 12 15.543 -6.024 11.750 1.00 25.00 C ATOM 203 CG LYS A 12 16.540 -7.193 11.733 1.00 25.00 C ATOM 204 CD LYS A 12 17.995 -6.743 11.714 1.00 25.00 C ATOM 205 CE LYS A 12 18.469 -6.371 13.125 1.00 25.00 C ATOM 206 NZ LYS A 12 19.934 -6.024 13.163 1.00 25.00 N ATOM 0 H LYS A 12 13.332 -5.140 10.950 1.00 25.00 H new ATOM 0 HA LYS A 12 14.067 -7.496 12.243 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.376 -5.674 10.731 1.00 25.00 H new ATOM 0 HB3 LYS A 12 15.970 -5.190 12.307 1.00 25.00 H new ATOM 0 HG2 LYS A 12 16.372 -7.818 12.610 1.00 25.00 H new ATOM 0 HG3 LYS A 12 16.347 -7.813 10.858 1.00 25.00 H new ATOM 0 HD2 LYS A 12 18.622 -7.540 11.313 1.00 25.00 H new ATOM 0 HD3 LYS A 12 18.107 -5.886 11.050 1.00 25.00 H new ATOM 0 HE2 LYS A 12 17.888 -5.524 13.490 1.00 25.00 H new ATOM 0 HE3 LYS A 12 18.278 -7.204 13.802 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 20.208 -5.780 14.136 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 20.492 -6.840 12.841 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 20.115 -5.212 12.538 1.00 25.00 H new ATOM 220 N ILE A 13 13.756 -4.944 14.266 1.00 25.00 N ATOM 221 CA ILE A 13 13.674 -4.564 15.677 1.00 25.00 C ATOM 222 C ILE A 13 12.520 -5.323 16.341 1.00 25.00 C ATOM 223 O ILE A 13 12.629 -5.781 17.473 1.00 25.00 O ATOM 224 CB ILE A 13 13.441 -3.016 15.833 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.537 -2.224 15.085 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.417 -2.616 17.338 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.245 -0.708 14.937 1.00 25.00 C ATOM 0 H ILE A 13 13.411 -4.232 13.622 1.00 25.00 H new ATOM 0 HA ILE A 13 14.618 -4.820 16.159 1.00 25.00 H new ATOM 0 HB ILE A 13 12.475 -2.770 15.393 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.483 -2.349 15.612 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.666 -2.655 14.092 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.255 -1.542 17.426 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.610 -3.148 17.843 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.369 -2.878 17.799 1.00 25.00 H new ATOM 0 HD11 ILE A 13 15.065 -0.230 14.401 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.318 -0.569 14.381 1.00 25.00 H new ATOM 0 HD13 ILE A 13 14.147 -0.258 15.925 1.00 25.00 H new ATOM 239 N ILE A 14 11.419 -5.458 15.610 1.00 25.00 N ATOM 240 CA ILE A 14 10.214 -6.146 16.099 1.00 25.00 C ATOM 241 C ILE A 14 10.529 -7.619 16.378 1.00 25.00 C ATOM 242 O ILE A 14 10.010 -8.224 17.307 1.00 25.00 O ATOM 243 CB ILE A 14 9.051 -6.047 15.030 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.707 -4.564 14.760 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.778 -6.818 15.479 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.603 -4.333 13.699 1.00 25.00 C ATOM 0 H ILE A 14 11.330 -5.096 14.661 1.00 25.00 H new ATOM 0 HA ILE A 14 9.890 -5.664 17.021 1.00 25.00 H new ATOM 0 HB ILE A 14 9.408 -6.513 14.111 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.393 -4.103 15.696 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.612 -4.049 14.439 1.00 25.00 H new ATOM 0 HG21 ILE A 14 7.006 -6.723 14.715 1.00 25.00 H new ATOM 0 HG22 ILE A 14 8.021 -7.871 15.620 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.413 -6.402 16.418 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.432 -3.263 13.579 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.919 -4.759 12.747 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.680 -4.814 14.023 1.00 25.00 H new ATOM 258 N ALA A 15 11.393 -8.177 15.553 1.00 25.00 N ATOM 259 CA ALA A 15 11.783 -9.580 15.648 1.00 25.00 C ATOM 260 C ALA A 15 12.906 -9.852 16.668 1.00 25.00 C ATOM 261 O ALA A 15 13.433 -10.964 16.711 1.00 25.00 O ATOM 262 CB ALA A 15 12.209 -10.074 14.252 1.00 25.00 C ATOM 0 H ALA A 15 11.849 -7.672 14.793 1.00 25.00 H new ATOM 0 HA ALA A 15 10.914 -10.127 16.012 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.503 -11.122 14.311 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.374 -9.970 13.559 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.052 -9.480 13.897 1.00 25.00 H new