USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 116 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.0386) USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.275) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.831 2.663 1.135 1.00 0.00 N ATOM 2 CA LYS A 1 2.295 3.325 -0.079 1.00 0.00 C ATOM 3 C LYS A 1 3.077 2.358 -0.962 1.00 0.00 C ATOM 4 O LYS A 1 4.216 2.004 -0.656 1.00 0.00 O ATOM 5 CB LYS A 1 3.169 4.530 0.275 1.00 0.00 C ATOM 6 CG LYS A 1 3.136 5.633 -0.769 1.00 0.00 C ATOM 7 CD LYS A 1 2.112 6.700 -0.419 1.00 0.00 C ATOM 8 CE LYS A 1 2.613 8.091 -0.779 1.00 0.00 C ATOM 9 NZ LYS A 1 1.987 9.142 0.070 1.00 0.00 N ATOM 0 H1 LYS A 1 1.302 3.341 1.720 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.212 1.867 0.881 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.649 2.308 1.671 1.00 0.00 H new ATOM 0 HA LYS A 1 1.421 3.668 -0.632 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.842 4.937 1.232 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.198 4.196 0.406 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.123 6.088 -0.851 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.900 5.206 -1.744 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.180 6.499 -0.948 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.889 6.657 0.647 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.696 8.128 -0.664 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.397 8.295 -1.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.354 10.075 -0.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 0.955 9.124 -0.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.214 8.962 1.069 1.00 0.00 H new ATOM 23 N PHE A 2 2.458 1.933 -2.059 1.00 0.00 N ATOM 24 CA PHE A 2 3.097 1.007 -2.987 1.00 0.00 C ATOM 25 C PHE A 2 2.909 1.466 -4.430 1.00 0.00 C ATOM 26 O PHE A 2 2.959 0.662 -5.361 1.00 0.00 O ATOM 27 CB PHE A 2 2.526 -0.401 -2.809 1.00 0.00 C ATOM 28 CG PHE A 2 2.766 -0.977 -1.443 1.00 0.00 C ATOM 29 CD1 PHE A 2 3.916 -1.702 -1.175 1.00 0.00 C ATOM 30 CD2 PHE A 2 1.842 -0.795 -0.427 1.00 0.00 C ATOM 31 CE1 PHE A 2 4.141 -2.234 0.081 1.00 0.00 C ATOM 32 CE2 PHE A 2 2.061 -1.323 0.831 1.00 0.00 C ATOM 33 CZ PHE A 2 3.211 -2.045 1.085 1.00 0.00 C ATOM 0 H PHE A 2 1.515 2.215 -2.327 1.00 0.00 H new ATOM 0 HA PHE A 2 4.164 0.989 -2.767 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.453 -0.376 -3.001 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.968 -1.061 -3.556 1.00 0.00 H new ATOM 0 HD1 PHE A 2 4.645 -1.853 -1.957 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.940 -0.234 -0.620 1.00 0.00 H new ATOM 0 HE1 PHE A 2 5.042 -2.796 0.277 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.334 -1.171 1.615 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.383 -2.461 2.067 1.00 0.00 H new ATOM 43 N LYS A 3 2.691 2.765 -4.607 1.00 0.00 N ATOM 44 CA LYS A 3 2.496 3.334 -5.936 1.00 0.00 C ATOM 45 C LYS A 3 3.698 4.176 -6.349 1.00 0.00 C ATOM 46 O LYS A 3 3.546 5.260 -6.913 1.00 0.00 O ATOM 47 CB LYS A 3 1.227 4.188 -5.965 1.00 0.00 C ATOM 48 CG LYS A 3 1.292 5.405 -5.059 1.00 0.00 C ATOM 49 CD LYS A 3 -0.043 5.669 -4.383 1.00 0.00 C ATOM 50 CE LYS A 3 -0.245 4.765 -3.176 1.00 0.00 C ATOM 51 NZ LYS A 3 -1.601 4.150 -3.164 1.00 0.00 N ATOM 0 H LYS A 3 2.645 3.444 -3.847 1.00 0.00 H new ATOM 0 HA LYS A 3 2.390 2.512 -6.644 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.044 4.516 -6.988 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.378 3.572 -5.671 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.061 5.255 -4.301 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.585 6.278 -5.642 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.094 6.712 -4.070 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.851 5.511 -5.097 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.510 3.979 -3.181 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.100 5.341 -2.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.699 3.542 -2.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.322 4.899 -3.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.731 3.579 -4.024 1.00 0.00 H new ATOM 65 N LYS A 4 4.894 3.671 -6.066 1.00 0.00 N ATOM 66 CA LYS A 4 6.124 4.375 -6.411 1.00 0.00 C ATOM 67 C LYS A 4 6.141 4.749 -7.889 1.00 0.00 C ATOM 68 O LYS A 4 5.359 4.224 -8.682 1.00 0.00 O ATOM 69 CB LYS A 4 7.342 3.509 -6.079 1.00 0.00 C ATOM 70 CG LYS A 4 7.341 2.163 -6.782 1.00 0.00 C ATOM 71 CD LYS A 4 7.833 1.055 -5.867 1.00 0.00 C ATOM 72 CE LYS A 4 9.263 1.302 -5.411 1.00 0.00 C ATOM 73 NZ LYS A 4 9.340 1.583 -3.951 1.00 0.00 N ATOM 0 H LYS A 4 5.038 2.776 -5.598 1.00 0.00 H new ATOM 0 HA LYS A 4 6.166 5.291 -5.822 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.248 4.051 -6.351 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.379 3.347 -5.002 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.333 1.932 -7.125 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.975 2.213 -7.667 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.180 0.983 -4.997 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.776 0.099 -6.388 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.874 0.431 -5.646 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.680 2.143 -5.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.156 2.198 -3.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.468 2.058 -3.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.450 0.689 -3.431 1.00 0.00 H new ATOM 87 N VAL A 5 7.038 5.659 -8.255 1.00 0.00 N ATOM 88 CA VAL A 5 7.159 6.101 -9.639 1.00 0.00 C ATOM 89 C VAL A 5 8.468 5.623 -10.256 1.00 0.00 C ATOM 90 O VAL A 5 9.524 5.693 -9.627 1.00 0.00 O ATOM 91 CB VAL A 5 7.083 7.636 -9.746 1.00 0.00 C ATOM 92 CG1 VAL A 5 7.240 8.078 -11.193 1.00 0.00 C ATOM 93 CG2 VAL A 5 5.774 8.147 -9.163 1.00 0.00 C ATOM 0 H VAL A 5 7.692 6.105 -7.612 1.00 0.00 H new ATOM 0 HA VAL A 5 6.323 5.664 -10.185 1.00 0.00 H new ATOM 0 HB VAL A 5 7.902 8.064 -9.169 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.184 9.165 -11.250 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.206 7.744 -11.573 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.443 7.642 -11.795 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.738 9.233 -9.247 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.938 7.712 -9.711 1.00 0.00 H new ATOM 0 HG23 VAL A 5 5.708 7.862 -8.113 1.00 0.00 H new ATOM 103 N ILE A 6 8.391 5.139 -11.491 1.00 0.00 N ATOM 104 CA ILE A 6 9.571 4.651 -12.195 1.00 0.00 C ATOM 105 C ILE A 6 9.479 4.941 -13.689 1.00 0.00 C ATOM 106 O ILE A 6 8.756 4.264 -14.419 1.00 0.00 O ATOM 107 CB ILE A 6 9.764 3.137 -11.988 1.00 0.00 C ATOM 108 CG1 ILE A 6 8.907 2.647 -10.819 1.00 0.00 C ATOM 109 CG2 ILE A 6 11.232 2.819 -11.746 1.00 0.00 C ATOM 110 CD1 ILE A 6 9.145 1.197 -10.462 1.00 0.00 C ATOM 0 H ILE A 6 7.524 5.074 -12.025 1.00 0.00 H new ATOM 0 HA ILE A 6 10.428 5.179 -11.777 1.00 0.00 H new ATOM 0 HB ILE A 6 9.444 2.617 -12.891 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.111 3.266 -9.945 1.00 0.00 H new ATOM 0 HG13 ILE A 6 7.855 2.783 -11.068 1.00 0.00 H new ATOM 0 HG21 ILE A 6 11.353 1.745 -11.601 1.00 0.00 H new ATOM 0 HG22 ILE A 6 11.820 3.138 -12.607 1.00 0.00 H new ATOM 0 HG23 ILE A 6 11.577 3.346 -10.856 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.504 0.918 -9.625 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.914 0.568 -11.322 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.189 1.058 -10.181 1.00 0.00 H new ATOM 122 N TRP A 7 10.217 5.950 -14.137 1.00 0.00 N ATOM 123 CA TRP A 7 10.220 6.329 -15.545 1.00 0.00 C ATOM 124 C TRP A 7 10.988 5.311 -16.381 1.00 0.00 C ATOM 125 O TRP A 7 10.580 4.968 -17.490 1.00 0.00 O ATOM 126 CB TRP A 7 10.835 7.718 -15.720 1.00 0.00 C ATOM 127 CG TRP A 7 10.664 8.275 -17.101 1.00 0.00 C ATOM 128 CD1 TRP A 7 9.722 9.175 -17.511 1.00 0.00 C ATOM 129 CD2 TRP A 7 11.454 7.965 -18.253 1.00 0.00 C ATOM 130 NE1 TRP A 7 9.880 9.444 -18.849 1.00 0.00 N ATOM 131 CE2 TRP A 7 10.937 8.715 -19.328 1.00 0.00 C ATOM 132 CE3 TRP A 7 12.550 7.129 -18.482 1.00 0.00 C ATOM 133 CZ2 TRP A 7 11.478 8.651 -20.609 1.00 0.00 C ATOM 134 CZ3 TRP A 7 13.086 7.066 -19.755 1.00 0.00 C ATOM 135 CH2 TRP A 7 12.551 7.824 -20.804 1.00 0.00 C ATOM 0 H TRP A 7 10.821 6.521 -13.545 1.00 0.00 H new ATOM 0 HA TRP A 7 9.187 6.351 -15.891 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.381 8.401 -15.002 1.00 0.00 H new ATOM 0 HB3 TRP A 7 11.898 7.669 -15.485 1.00 0.00 H new ATOM 0 HD1 TRP A 7 8.964 9.611 -16.877 1.00 0.00 H new ATOM 0 HE1 TRP A 7 9.304 10.083 -19.397 1.00 0.00 H new ATOM 0 HE3 TRP A 7 12.971 6.542 -17.679 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 11.066 9.233 -21.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 13.932 6.421 -19.944 1.00 0.00 H new ATOM 0 HH2 TRP A 7 12.994 7.755 -21.787 1.00 0.00 H new ATOM 146 N LYS A 8 12.104 4.831 -15.842 1.00 0.00 N ATOM 147 CA LYS A 8 12.929 3.850 -16.536 1.00 0.00 C ATOM 148 C LYS A 8 12.092 2.659 -16.993 1.00 0.00 C ATOM 149 O LYS A 8 12.335 2.089 -18.056 1.00 0.00 O ATOM 150 CB LYS A 8 14.063 3.371 -15.627 1.00 0.00 C ATOM 151 CG LYS A 8 14.893 4.501 -15.043 1.00 0.00 C ATOM 152 CD LYS A 8 14.833 4.511 -13.525 1.00 0.00 C ATOM 153 CE LYS A 8 15.788 3.492 -12.922 1.00 0.00 C ATOM 154 NZ LYS A 8 15.095 2.221 -12.573 1.00 0.00 N ATOM 0 H LYS A 8 12.458 5.106 -14.926 1.00 0.00 H new ATOM 0 HA LYS A 8 13.356 4.331 -17.416 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.640 2.783 -14.812 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.716 2.707 -16.194 1.00 0.00 H new ATOM 0 HG2 LYS A 8 15.929 4.397 -15.366 1.00 0.00 H new ATOM 0 HG3 LYS A 8 14.533 5.455 -15.428 1.00 0.00 H new ATOM 0 HD2 LYS A 8 15.081 5.506 -13.157 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.816 4.295 -13.199 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.592 3.285 -13.629 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.249 3.911 -12.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.701 1.656 -11.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.199 2.435 -12.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.900 1.682 -13.441 1.00 0.00 H new ATOM 168 N SER A 9 11.105 2.291 -16.183 1.00 0.00 N ATOM 169 CA SER A 9 10.233 1.167 -16.503 1.00 0.00 C ATOM 170 C SER A 9 9.600 1.344 -17.879 1.00 0.00 C ATOM 171 O SER A 9 9.408 0.377 -18.617 1.00 0.00 O ATOM 172 CB SER A 9 9.141 1.023 -15.441 1.00 0.00 C ATOM 173 OG SER A 9 7.916 0.612 -16.023 1.00 0.00 O ATOM 0 H SER A 9 10.889 2.755 -15.300 1.00 0.00 H new ATOM 0 HA SER A 9 10.839 0.261 -16.516 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.453 0.297 -14.690 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.002 1.974 -14.926 1.00 0.00 H new ATOM 0 HG SER A 9 7.235 0.525 -15.324 1.00 0.00 H new ATOM 179 N PHE A 10 9.278 2.588 -18.219 1.00 0.00 N ATOM 180 CA PHE A 10 8.665 2.894 -19.507 1.00 0.00 C ATOM 181 C PHE A 10 9.729 3.076 -20.586 1.00 0.00 C ATOM 182 O PHE A 10 9.544 2.664 -21.731 1.00 0.00 O ATOM 183 CB PHE A 10 7.809 4.158 -19.400 1.00 0.00 C ATOM 184 CG PHE A 10 6.634 4.010 -18.477 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.795 4.120 -17.105 1.00 0.00 C ATOM 186 CD2 PHE A 10 5.367 3.759 -18.981 1.00 0.00 C ATOM 187 CE1 PHE A 10 5.715 3.985 -16.253 1.00 0.00 C ATOM 188 CE2 PHE A 10 4.284 3.623 -18.134 1.00 0.00 C ATOM 189 CZ PHE A 10 4.458 3.735 -16.768 1.00 0.00 C ATOM 0 H PHE A 10 9.431 3.400 -17.621 1.00 0.00 H new ATOM 0 HA PHE A 10 8.028 2.055 -19.787 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.433 4.981 -19.052 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.449 4.429 -20.393 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.776 4.313 -16.697 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.225 3.669 -20.048 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.854 4.075 -15.186 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.302 3.429 -18.539 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.613 3.627 -16.104 1.00 0.00 H new ATOM 199 N LEU A 11 10.842 3.697 -20.211 1.00 0.00 N ATOM 200 CA LEU A 11 11.936 3.935 -21.146 1.00 0.00 C ATOM 201 C LEU A 11 11.425 4.581 -22.430 1.00 0.00 C ATOM 202 O LEU A 11 11.040 5.750 -22.438 1.00 0.00 O ATOM 203 CB LEU A 11 12.650 2.622 -21.472 1.00 0.00 C ATOM 204 CG LEU A 11 14.178 2.675 -21.492 1.00 0.00 C ATOM 205 CD1 LEU A 11 14.759 1.279 -21.658 1.00 0.00 C ATOM 206 CD2 LEU A 11 14.665 3.593 -22.605 1.00 0.00 C ATOM 0 H LEU A 11 11.011 4.045 -19.267 1.00 0.00 H new ATOM 0 HA LEU A 11 12.642 4.618 -20.673 1.00 0.00 H new ATOM 0 HB2 LEU A 11 12.342 1.873 -20.742 1.00 0.00 H new ATOM 0 HB3 LEU A 11 12.306 2.277 -22.447 1.00 0.00 H new ATOM 0 HG LEU A 11 14.521 3.078 -20.539 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.847 1.337 -21.670 1.00 0.00 H new ATOM 0 HD12 LEU A 11 14.438 0.650 -20.827 1.00 0.00 H new ATOM 0 HD13 LEU A 11 14.408 0.848 -22.596 1.00 0.00 H new ATOM 0 HD21 LEU A 11 15.755 3.619 -22.605 1.00 0.00 H new ATOM 0 HD22 LEU A 11 14.311 3.219 -23.566 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.278 4.599 -22.442 1.00 0.00 H new TER 218 LEU A 11