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 Single : A 4 SER OG : rot 180:sc= 0.00139 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00707) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 5.293 1.996 2.131 1.00 25.00 N ATOM 30 CA LEU A 3 5.600 1.791 3.542 1.00 25.00 C ATOM 31 C LEU A 3 6.160 0.401 3.782 1.00 25.00 C ATOM 32 O LEU A 3 7.028 0.232 4.615 1.00 25.00 O ATOM 33 CB LEU A 3 4.333 1.982 4.395 1.00 25.00 C ATOM 34 CG LEU A 3 4.482 1.823 5.929 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.520 2.792 6.511 1.00 25.00 C ATOM 36 CD2 LEU A 3 3.128 2.068 6.587 1.00 25.00 C ATOM 0 HA LEU A 3 6.351 2.527 3.830 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.938 2.978 4.195 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.584 1.268 4.052 1.00 25.00 H new ATOM 0 HG LEU A 3 4.830 0.810 6.132 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.591 2.645 7.589 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.491 2.602 6.054 1.00 25.00 H new ATOM 0 HD13 LEU A 3 5.216 3.818 6.304 1.00 25.00 H new ATOM 0 HD21 LEU A 3 3.223 1.958 7.667 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.787 3.077 6.353 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.405 1.344 6.211 1.00 25.00 H new ATOM 48 N SER A 4 5.679 -0.591 3.048 1.00 25.00 N ATOM 49 CA SER A 4 6.062 -1.984 3.282 1.00 25.00 C ATOM 50 C SER A 4 7.564 -2.256 3.175 1.00 25.00 C ATOM 51 O SER A 4 8.085 -3.140 3.856 1.00 25.00 O ATOM 52 CB SER A 4 5.312 -2.877 2.298 1.00 25.00 C ATOM 53 OG SER A 4 3.926 -2.582 2.341 1.00 25.00 O ATOM 0 H SER A 4 5.019 -0.461 2.281 1.00 25.00 H new ATOM 0 HA SER A 4 5.792 -2.207 4.314 1.00 25.00 H new ATOM 0 HB2 SER A 4 5.695 -2.723 1.289 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.478 -3.926 2.545 1.00 25.00 H new ATOM 0 HG SER A 4 3.449 -3.157 1.706 1.00 25.00 H new ATOM 59 N SER A 5 8.271 -1.484 2.361 1.00 25.00 N ATOM 60 CA SER A 5 9.719 -1.661 2.227 1.00 25.00 C ATOM 61 C SER A 5 10.419 -1.225 3.516 1.00 25.00 C ATOM 62 O SER A 5 11.232 -1.960 4.088 1.00 25.00 O ATOM 63 CB SER A 5 10.244 -0.846 1.042 1.00 25.00 C ATOM 64 OG SER A 5 11.635 -1.044 0.866 1.00 25.00 O ATOM 0 H SER A 5 7.877 -0.738 1.789 1.00 25.00 H new ATOM 0 HA SER A 5 9.930 -2.715 2.047 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.714 -1.135 0.134 1.00 25.00 H new ATOM 0 HB3 SER A 5 10.042 0.212 1.206 1.00 25.00 H new ATOM 0 HG SER A 5 11.947 -0.515 0.103 1.00 25.00 H new ATOM 70 N LEU A 6 10.058 -0.045 4.002 1.00 25.00 N ATOM 71 CA LEU A 6 10.609 0.479 5.245 1.00 25.00 C ATOM 72 C LEU A 6 10.145 -0.385 6.411 1.00 25.00 C ATOM 73 O LEU A 6 10.900 -0.662 7.340 1.00 25.00 O ATOM 74 CB LEU A 6 10.126 1.920 5.439 1.00 25.00 C ATOM 75 CG LEU A 6 10.579 2.615 6.731 1.00 25.00 C ATOM 76 CD1 LEU A 6 12.105 2.742 6.815 1.00 25.00 C ATOM 77 CD2 LEU A 6 9.937 3.995 6.817 1.00 25.00 C ATOM 0 H LEU A 6 9.382 0.571 3.551 1.00 25.00 H new ATOM 0 HA LEU A 6 11.698 0.464 5.203 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.468 2.514 4.592 1.00 25.00 H new ATOM 0 HB3 LEU A 6 9.036 1.924 5.411 1.00 25.00 H new ATOM 0 HG LEU A 6 10.258 1.999 7.571 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.378 3.240 7.746 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.555 1.749 6.789 1.00 25.00 H new ATOM 0 HD13 LEU A 6 12.468 3.327 5.970 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.258 4.489 7.734 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.241 4.592 5.957 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.852 3.892 6.821 1.00 25.00 H new ATOM 89 N TRP A 7 8.901 -0.827 6.336 1.00 25.00 N ATOM 90 CA TRP A 7 8.298 -1.635 7.380 1.00 25.00 C ATOM 91 C TRP A 7 9.074 -2.928 7.606 1.00 25.00 C ATOM 92 O TRP A 7 9.343 -3.309 8.735 1.00 25.00 O ATOM 93 CB TRP A 7 6.846 -1.950 7.024 1.00 25.00 C ATOM 94 CG TRP A 7 6.095 -2.483 8.172 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.281 -1.798 9.004 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.083 -3.839 8.652 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.764 -2.599 9.974 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.249 -3.868 9.805 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.700 -5.033 8.229 1.00 25.00 C ATOM 100 CZ2 TRP A 7 5.036 -5.049 10.545 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.489 -6.211 8.966 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.667 -6.208 10.116 1.00 25.00 C ATOM 0 H TRP A 7 8.281 -0.635 5.549 1.00 25.00 H new ATOM 0 HA TRP A 7 8.328 -1.062 8.307 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.358 -1.045 6.661 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.822 -2.673 6.209 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.067 -0.744 8.911 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.120 -2.303 10.708 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.327 -5.043 7.350 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.401 -5.052 11.419 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 6.961 -7.130 8.650 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.528 -7.124 10.671 1.00 25.00 H new ATOM 113 N LYS A 8 9.466 -3.608 6.539 1.00 25.00 N ATOM 114 CA LYS A 8 10.217 -4.852 6.708 1.00 25.00 C ATOM 115 C LYS A 8 11.635 -4.595 7.201 1.00 25.00 C ATOM 116 O LYS A 8 12.196 -5.440 7.886 1.00 25.00 O ATOM 117 CB LYS A 8 10.223 -5.678 5.426 1.00 25.00 C ATOM 118 CG LYS A 8 8.859 -6.335 5.144 1.00 25.00 C ATOM 119 CD LYS A 8 8.904 -7.271 3.924 1.00 25.00 C ATOM 120 CE LYS A 8 9.683 -8.569 4.207 1.00 25.00 C ATOM 121 NZ LYS A 8 9.715 -9.477 3.001 1.00 25.00 N ATOM 0 H LYS A 8 9.286 -3.334 5.573 1.00 25.00 H new ATOM 0 HA LYS A 8 9.705 -5.432 7.476 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.496 -5.039 4.586 1.00 25.00 H new ATOM 0 HB3 LYS A 8 10.988 -6.451 5.499 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.542 -6.899 6.021 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.112 -5.559 4.977 1.00 25.00 H new ATOM 0 HD2 LYS A 8 7.886 -7.520 3.623 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.366 -6.749 3.086 1.00 25.00 H new ATOM 0 HE2 LYS A 8 10.702 -8.324 4.505 1.00 25.00 H new ATOM 0 HE3 LYS A 8 9.224 -9.093 5.045 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 10.248 -10.340 3.230 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 8.743 -9.731 2.732 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 10.176 -8.986 2.209 1.00 25.00 H new ATOM 135 N LYS A 9 12.196 -3.423 6.929 1.00 25.00 N ATOM 136 CA LYS A 9 13.500 -3.076 7.511 1.00 25.00 C ATOM 137 C LYS A 9 13.355 -2.915 9.022 1.00 25.00 C ATOM 138 O LYS A 9 14.110 -3.508 9.782 1.00 25.00 O ATOM 139 CB LYS A 9 14.076 -1.783 6.923 1.00 25.00 C ATOM 140 CG LYS A 9 14.844 -1.976 5.627 1.00 25.00 C ATOM 141 CD LYS A 9 15.555 -0.681 5.242 1.00 25.00 C ATOM 142 CE LYS A 9 16.426 -0.872 4.002 1.00 25.00 C ATOM 143 NZ LYS A 9 17.205 0.379 3.683 1.00 25.00 N ATOM 0 H LYS A 9 11.787 -2.709 6.326 1.00 25.00 H new ATOM 0 HA LYS A 9 14.189 -3.886 7.272 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.260 -1.082 6.748 1.00 25.00 H new ATOM 0 HB3 LYS A 9 14.737 -1.325 7.659 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.572 -2.779 5.742 1.00 25.00 H new ATOM 0 HG3 LYS A 9 14.162 -2.276 4.832 1.00 25.00 H new ATOM 0 HD2 LYS A 9 14.817 0.099 5.054 1.00 25.00 H new ATOM 0 HD3 LYS A 9 16.172 -0.342 6.074 1.00 25.00 H new ATOM 0 HE2 LYS A 9 17.115 -1.701 4.163 1.00 25.00 H new ATOM 0 HE3 LYS A 9 15.799 -1.139 3.152 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 17.787 0.219 2.836 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 16.545 1.163 3.506 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 17.821 0.619 4.486 1.00 25.00 H new ATOM 157 N LEU A 10 12.372 -2.142 9.461 1.00 25.00 N ATOM 158 CA LEU A 10 12.164 -1.931 10.898 1.00 25.00 C ATOM 159 C LEU A 10 11.673 -3.204 11.594 1.00 25.00 C ATOM 160 O LEU A 10 11.841 -3.348 12.799 1.00 25.00 O ATOM 161 CB LEU A 10 11.265 -0.710 11.183 1.00 25.00 C ATOM 162 CG LEU A 10 9.814 -0.660 10.680 1.00 25.00 C ATOM 163 CD1 LEU A 10 8.845 -1.442 11.561 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.359 0.798 10.604 1.00 25.00 C ATOM 0 H LEU A 10 11.711 -1.654 8.857 1.00 25.00 H new ATOM 0 HA LEU A 10 13.136 -1.697 11.332 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.232 -0.584 12.265 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.774 0.163 10.775 1.00 25.00 H new ATOM 0 HG LEU A 10 9.801 -1.129 9.696 1.00 25.00 H new ATOM 0 HD11 LEU A 10 7.838 -1.366 11.151 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.146 -2.489 11.593 1.00 25.00 H new ATOM 0 HD13 LEU A 10 8.857 -1.030 12.570 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.330 0.840 10.248 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.419 1.250 11.594 1.00 25.00 H new ATOM 0 HD23 LEU A 10 10.004 1.345 9.916 1.00 25.00 H new ATOM 176 N LYS A 11 11.113 -4.147 10.838 1.00 25.00 N ATOM 177 CA LYS A 11 10.697 -5.441 11.401 1.00 25.00 C ATOM 178 C LYS A 11 11.856 -6.138 12.110 1.00 25.00 C ATOM 179 O LYS A 11 11.633 -6.900 13.029 1.00 25.00 O ATOM 180 CB LYS A 11 10.131 -6.382 10.324 1.00 25.00 C ATOM 181 CG LYS A 11 9.434 -7.626 10.918 1.00 25.00 C ATOM 182 CD LYS A 11 9.187 -8.720 9.892 1.00 25.00 C ATOM 183 CE LYS A 11 8.747 -10.019 10.587 1.00 25.00 C ATOM 184 NZ LYS A 11 7.481 -9.858 11.392 1.00 25.00 N ATOM 0 H LYS A 11 10.935 -4.045 9.839 1.00 25.00 H new ATOM 0 HA LYS A 11 9.911 -5.221 12.123 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.420 -5.833 9.707 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.940 -6.704 9.668 1.00 25.00 H new ATOM 0 HG2 LYS A 11 10.046 -8.026 11.726 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.482 -7.327 11.357 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.420 -8.400 9.187 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.095 -8.898 9.316 1.00 25.00 H new ATOM 0 HE2 LYS A 11 8.597 -10.794 9.835 1.00 25.00 H new ATOM 0 HE3 LYS A 11 9.547 -10.362 11.243 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 7.207 -10.777 11.795 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 7.643 -9.177 12.161 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 6.720 -9.509 10.775 1.00 25.00 H new ATOM 198 N LYS A 12 13.095 -5.862 11.726 1.00 25.00 N ATOM 199 CA LYS A 12 14.234 -6.459 12.435 1.00 25.00 C ATOM 200 C LYS A 12 14.228 -6.110 13.923 1.00 25.00 C ATOM 201 O LYS A 12 14.614 -6.922 14.741 1.00 25.00 O ATOM 202 CB LYS A 12 15.570 -6.039 11.814 1.00 25.00 C ATOM 203 CG LYS A 12 16.319 -7.191 11.142 1.00 25.00 C ATOM 204 CD LYS A 12 16.782 -8.256 12.150 1.00 25.00 C ATOM 205 CE LYS A 12 17.524 -9.366 11.428 1.00 25.00 C ATOM 206 NZ LYS A 12 17.896 -10.509 12.314 1.00 25.00 N ATOM 0 H LYS A 12 13.341 -5.247 10.950 1.00 25.00 H new ATOM 0 HA LYS A 12 14.124 -7.539 12.334 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.389 -5.255 11.078 1.00 25.00 H new ATOM 0 HB3 LYS A 12 16.203 -5.608 12.590 1.00 25.00 H new ATOM 0 HG2 LYS A 12 15.673 -7.656 10.398 1.00 25.00 H new ATOM 0 HG3 LYS A 12 17.185 -6.797 10.611 1.00 25.00 H new ATOM 0 HD2 LYS A 12 17.430 -7.802 12.900 1.00 25.00 H new ATOM 0 HD3 LYS A 12 15.922 -8.666 12.679 1.00 25.00 H new ATOM 0 HE2 LYS A 12 16.903 -9.736 10.612 1.00 25.00 H new ATOM 0 HE3 LYS A 12 18.428 -8.955 10.979 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 18.399 -11.230 11.758 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 18.513 -10.169 13.079 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 17.035 -10.926 12.723 1.00 25.00 H new ATOM 220 N ILE A 13 13.777 -4.910 14.256 1.00 25.00 N ATOM 221 CA ILE A 13 13.689 -4.464 15.647 1.00 25.00 C ATOM 222 C ILE A 13 12.509 -5.176 16.324 1.00 25.00 C ATOM 223 O ILE A 13 12.581 -5.561 17.480 1.00 25.00 O ATOM 224 CB ILE A 13 13.476 -2.912 15.721 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.600 -2.182 14.946 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.439 -2.433 17.194 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.338 -0.683 14.712 1.00 25.00 C ATOM 0 H ILE A 13 13.462 -4.217 13.577 1.00 25.00 H new ATOM 0 HA ILE A 13 14.621 -4.708 16.157 1.00 25.00 H new ATOM 0 HB ILE A 13 12.518 -2.673 15.260 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.535 -2.294 15.494 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.736 -2.670 13.981 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.290 -1.354 17.222 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.619 -2.926 17.716 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.382 -2.682 17.681 1.00 25.00 H new ATOM 0 HD11 ILE A 13 15.174 -0.249 14.163 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.421 -0.560 14.135 1.00 25.00 H new ATOM 0 HD13 ILE A 13 14.233 -0.178 15.672 1.00 25.00 H new ATOM 239 N ILE A 14 11.434 -5.370 15.571 1.00 25.00 N ATOM 240 CA ILE A 14 10.231 -6.061 16.066 1.00 25.00 C ATOM 241 C ILE A 14 10.572 -7.524 16.384 1.00 25.00 C ATOM 242 O ILE A 14 10.043 -8.117 17.314 1.00 25.00 O ATOM 243 CB ILE A 14 9.080 -6.001 14.984 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.713 -4.525 14.710 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.822 -6.800 15.431 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.596 -4.308 13.657 1.00 25.00 C ATOM 0 H ILE A 14 11.363 -5.058 14.603 1.00 25.00 H new ATOM 0 HA ILE A 14 9.885 -5.564 16.972 1.00 25.00 H new ATOM 0 HB ILE A 14 9.446 -6.466 14.069 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.401 -4.065 15.647 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.609 -4.000 14.380 1.00 25.00 H new ATOM 0 HG21 ILE A 14 7.055 -6.733 14.659 1.00 25.00 H new ATOM 0 HG22 ILE A 14 8.091 -7.845 15.586 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.438 -6.383 16.362 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.412 -3.240 13.536 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.908 -4.732 12.703 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.681 -4.798 13.990 1.00 25.00 H new ATOM 258 N ALA A 15 11.457 -8.088 15.580 1.00 25.00 N ATOM 259 CA ALA A 15 11.872 -9.485 15.698 1.00 25.00 C ATOM 260 C ALA A 15 13.036 -9.695 16.684 1.00 25.00 C ATOM 261 O ALA A 15 13.561 -10.805 16.789 1.00 25.00 O ATOM 262 CB ALA A 15 12.262 -10.013 14.308 1.00 25.00 C ATOM 0 H ALA A 15 11.915 -7.588 14.818 1.00 25.00 H new ATOM 0 HA ALA A 15 11.025 -10.040 16.100 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.573 -11.055 14.388 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.405 -9.941 13.638 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.085 -9.419 13.911 1.00 25.00 H new