USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 39:sc= 0.0138 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 170:sc= -0.545 USER MOD ----------------------------------------------------------------- ATOM 59 N SER A 4 0.800 -6.247 -5.599 1.00 71.32 N ATOM 60 CA SER A 4 0.718 -6.983 -6.855 1.00 64.34 C ATOM 61 C SER A 4 0.941 -6.054 -8.045 1.00 31.12 C ATOM 62 O SER A 4 1.314 -6.497 -9.131 1.00 71.02 O ATOM 63 CB SER A 4 -0.642 -7.673 -6.980 1.00 3.33 C ATOM 64 OG SER A 4 -0.797 -8.677 -5.992 1.00 3.32 O ATOM 0 HA SER A 4 1.502 -7.740 -6.855 1.00 64.34 H new ATOM 0 HB2 SER A 4 -1.438 -6.935 -6.881 1.00 3.33 H new ATOM 0 HB3 SER A 4 -0.739 -8.116 -7.971 1.00 3.33 H new ATOM 0 HG SER A 4 -0.404 -8.369 -5.149 1.00 3.32 H new ATOM 70 N ARG A 5 0.709 -4.763 -7.831 1.00 20.15 N ATOM 71 CA ARG A 5 0.882 -3.771 -8.884 1.00 44.52 C ATOM 72 C ARG A 5 2.292 -3.836 -9.466 1.00 54.20 C ATOM 73 O ARG A 5 2.518 -3.457 -10.615 1.00 44.31 O ATOM 74 CB ARG A 5 0.608 -2.367 -8.342 1.00 55.31 C ATOM 75 CG ARG A 5 -0.173 -1.485 -9.303 1.00 45.41 C ATOM 76 CD ARG A 5 -1.188 -0.623 -8.569 1.00 71.11 C ATOM 77 NE ARG A 5 -1.539 0.575 -9.327 1.00 74.32 N ATOM 78 CZ ARG A 5 -2.649 1.276 -9.121 1.00 63.11 C ATOM 79 NH1 ARG A 5 -3.510 0.901 -8.185 1.00 24.10 N ATOM 80 NH2 ARG A 5 -2.898 2.355 -9.852 1.00 34.12 N ATOM 0 H ARG A 5 0.401 -4.380 -6.937 1.00 20.15 H new ATOM 0 HA ARG A 5 0.168 -3.993 -9.678 1.00 44.52 H new ATOM 0 HB2 ARG A 5 0.055 -2.449 -7.406 1.00 55.31 H new ATOM 0 HB3 ARG A 5 1.557 -1.885 -8.109 1.00 55.31 H new ATOM 0 HG2 ARG A 5 0.517 -0.846 -9.855 1.00 45.41 H new ATOM 0 HG3 ARG A 5 -0.686 -2.108 -10.036 1.00 45.41 H new ATOM 0 HD2 ARG A 5 -2.088 -1.207 -8.377 1.00 71.11 H new ATOM 0 HD3 ARG A 5 -0.783 -0.333 -7.599 1.00 71.11 H new ATOM 0 HE ARG A 5 -0.897 0.891 -10.054 1.00 74.32 H new ATOM 0 HH11 ARG A 5 -3.321 0.072 -7.621 1.00 24.10 H new ATOM 0 HH12 ARG A 5 -4.361 1.441 -8.029 1.00 24.10 H new ATOM 0 HH21 ARG A 5 -2.237 2.647 -10.572 1.00 34.12 H new ATOM 0 HH22 ARG A 5 -3.750 2.893 -9.694 1.00 34.12 H new ATOM 94 N VAL A 6 3.236 -4.319 -8.664 1.00 55.23 N ATOM 95 CA VAL A 6 4.622 -4.434 -9.099 1.00 63.42 C ATOM 96 C VAL A 6 4.765 -5.466 -10.212 1.00 71.25 C ATOM 97 O VAL A 6 5.802 -5.545 -10.871 1.00 12.14 O ATOM 98 CB VAL A 6 5.546 -4.825 -7.931 1.00 23.34 C ATOM 99 CG1 VAL A 6 7.006 -4.686 -8.334 1.00 62.54 C ATOM 100 CG2 VAL A 6 5.241 -3.978 -6.704 1.00 70.43 C ATOM 0 H VAL A 6 3.066 -4.637 -7.710 1.00 55.23 H new ATOM 0 HA VAL A 6 4.918 -3.455 -9.475 1.00 63.42 H new ATOM 0 HB VAL A 6 5.361 -5.869 -7.679 1.00 23.34 H new ATOM 0 HG11 VAL A 6 7.643 -4.967 -7.495 1.00 62.54 H new ATOM 0 HG12 VAL A 6 7.213 -5.339 -9.182 1.00 62.54 H new ATOM 0 HG13 VAL A 6 7.209 -3.652 -8.614 1.00 62.54 H new ATOM 0 HG21 VAL A 6 5.903 -4.268 -5.888 1.00 70.43 H new ATOM 0 HG22 VAL A 6 5.396 -2.925 -6.941 1.00 70.43 H new ATOM 0 HG23 VAL A 6 4.205 -4.133 -6.403 1.00 70.43 H new ATOM 110 N ALA A 7 3.716 -6.256 -10.418 1.00 12.31 N ATOM 111 CA ALA A 7 3.723 -7.281 -11.454 1.00 31.55 C ATOM 112 C ALA A 7 4.155 -6.703 -12.797 1.00 11.35 C ATOM 113 O ALA A 7 4.632 -7.427 -13.671 1.00 12.24 O ATOM 114 CB ALA A 7 2.348 -7.923 -11.571 1.00 0.34 C ATOM 0 H ALA A 7 2.850 -6.205 -9.881 1.00 12.31 H new ATOM 0 HA ALA A 7 4.446 -8.045 -11.168 1.00 31.55 H new ATOM 0 HB1 ALA A 7 2.368 -8.687 -12.349 1.00 0.34 H new ATOM 0 HB2 ALA A 7 2.078 -8.381 -10.619 1.00 0.34 H new ATOM 0 HB3 ALA A 7 1.612 -7.162 -11.829 1.00 0.34 H new ATOM 120 N ARG A 8 3.984 -5.394 -12.954 1.00 62.22 N ATOM 121 CA ARG A 8 4.355 -4.719 -14.192 1.00 71.00 C ATOM 122 C ARG A 8 5.763 -5.114 -14.626 1.00 64.21 C ATOM 123 O ARG A 8 6.097 -5.062 -15.809 1.00 71.41 O ATOM 124 CB ARG A 8 4.271 -3.202 -14.015 1.00 40.22 C ATOM 125 CG ARG A 8 2.990 -2.737 -13.342 1.00 51.02 C ATOM 126 CD ARG A 8 2.216 -1.771 -14.225 1.00 53.31 C ATOM 127 NE ARG A 8 1.246 -2.460 -15.072 1.00 34.14 N ATOM 128 CZ ARG A 8 0.326 -1.833 -15.796 1.00 41.25 C ATOM 129 NH1 ARG A 8 0.252 -0.509 -15.778 1.00 63.23 N ATOM 130 NH2 ARG A 8 -0.522 -2.530 -16.542 1.00 43.11 N ATOM 0 H ARG A 8 3.591 -4.781 -12.240 1.00 62.22 H new ATOM 0 HA ARG A 8 3.655 -5.027 -14.968 1.00 71.00 H new ATOM 0 HB2 ARG A 8 5.124 -2.866 -13.425 1.00 40.22 H new ATOM 0 HB3 ARG A 8 4.352 -2.726 -14.992 1.00 40.22 H new ATOM 0 HG2 ARG A 8 2.366 -3.600 -13.110 1.00 51.02 H new ATOM 0 HG3 ARG A 8 3.230 -2.254 -12.395 1.00 51.02 H new ATOM 0 HD2 ARG A 8 1.699 -1.043 -13.600 1.00 53.31 H new ATOM 0 HD3 ARG A 8 2.913 -1.214 -14.851 1.00 53.31 H new ATOM 0 HE ARG A 8 1.277 -3.479 -15.110 1.00 34.14 H new ATOM 0 HH11 ARG A 8 0.903 0.030 -15.207 1.00 63.23 H new ATOM 0 HH12 ARG A 8 -0.456 -0.030 -16.335 1.00 63.23 H new ATOM 0 HH21 ARG A 8 -0.468 -3.548 -16.560 1.00 43.11 H new ATOM 0 HH22 ARG A 8 -1.228 -2.047 -17.098 1.00 43.11 H new ATOM 144 N GLY A 9 6.586 -5.509 -13.659 1.00 45.31 N ATOM 145 CA GLY A 9 7.949 -5.906 -13.961 1.00 62.01 C ATOM 146 C GLY A 9 8.027 -6.869 -15.129 1.00 31.20 C ATOM 147 O GLY A 9 8.847 -6.697 -16.031 1.00 2.15 O ATOM 0 H GLY A 9 6.333 -5.561 -12.672 1.00 45.31 H new ATOM 0 HA2 GLY A 9 8.541 -5.019 -14.185 1.00 62.01 H new ATOM 0 HA3 GLY A 9 8.392 -6.371 -13.080 1.00 62.01 H new ATOM 151 N TRP A 10 7.173 -7.886 -15.112 1.00 60.25 N ATOM 152 CA TRP A 10 7.150 -8.882 -16.178 1.00 51.10 C ATOM 153 C TRP A 10 5.747 -9.026 -16.758 1.00 22.31 C ATOM 154 O TRP A 10 5.139 -8.047 -17.186 1.00 54.32 O ATOM 155 CB TRP A 10 7.640 -10.232 -15.653 1.00 34.42 C ATOM 156 CG TRP A 10 7.071 -10.590 -14.313 1.00 20.11 C ATOM 157 CD1 TRP A 10 6.131 -11.545 -14.050 1.00 72.11 C ATOM 158 CD2 TRP A 10 7.405 -9.996 -13.054 1.00 22.01 C ATOM 159 NE1 TRP A 10 5.860 -11.580 -12.703 1.00 63.43 N ATOM 160 CE2 TRP A 10 6.630 -10.641 -12.070 1.00 52.42 C ATOM 161 CE3 TRP A 10 8.285 -8.984 -12.661 1.00 63.13 C ATOM 162 CZ2 TRP A 10 6.709 -10.304 -10.722 1.00 12.44 C ATOM 163 CZ3 TRP A 10 8.362 -8.651 -11.323 1.00 4.45 C ATOM 164 CH2 TRP A 10 7.579 -9.309 -10.366 1.00 33.14 C ATOM 0 H TRP A 10 6.488 -8.043 -14.373 1.00 60.25 H new ATOM 0 HA TRP A 10 7.818 -8.545 -16.971 1.00 51.10 H new ATOM 0 HB2 TRP A 10 7.378 -11.010 -16.371 1.00 34.42 H new ATOM 0 HB3 TRP A 10 8.728 -10.214 -15.585 1.00 34.42 H new ATOM 0 HD1 TRP A 10 5.668 -12.180 -14.791 1.00 72.11 H new ATOM 0 HE1 TRP A 10 5.193 -12.204 -12.249 1.00 63.43 H new ATOM 0 HE3 TRP A 10 8.894 -8.471 -13.391 1.00 63.13 H new ATOM 0 HZ2 TRP A 10 6.105 -10.810 -9.983 1.00 12.44 H new ATOM 0 HZ3 TRP A 10 9.038 -7.869 -11.009 1.00 4.45 H new ATOM 0 HH2 TRP A 10 7.663 -9.026 -9.327 1.00 33.14 H new ATOM 175 N GLY A 11 5.239 -10.255 -16.768 1.00 41.02 N ATOM 176 CA GLY A 11 3.911 -10.504 -17.298 1.00 21.10 C ATOM 177 C GLY A 11 3.045 -11.300 -16.342 1.00 25.32 C ATOM 178 O GLY A 11 2.824 -10.887 -15.204 1.00 12.14 O ATOM 0 H GLY A 11 5.723 -11.082 -16.419 1.00 41.02 H new ATOM 0 HA2 GLY A 11 3.426 -9.553 -17.516 1.00 21.10 H new ATOM 0 HA3 GLY A 11 3.995 -11.043 -18.242 1.00 21.10 H new ATOM 182 N ARG A 12 2.554 -12.445 -16.805 1.00 15.13 N ATOM 183 CA ARG A 12 1.705 -13.299 -15.983 1.00 74.43 C ATOM 184 C ARG A 12 2.270 -14.715 -15.907 1.00 14.20 C ATOM 185 O ARG A 12 2.122 -15.400 -14.895 1.00 70.40 O ATOM 186 CB ARG A 12 0.283 -13.336 -16.548 1.00 2.15 C ATOM 187 CG ARG A 12 0.231 -13.372 -18.066 1.00 64.11 C ATOM 188 CD ARG A 12 -1.129 -13.833 -18.566 1.00 64.33 C ATOM 189 NE ARG A 12 -2.215 -13.019 -18.028 1.00 42.22 N ATOM 190 CZ ARG A 12 -2.479 -11.783 -18.437 1.00 45.30 C ATOM 191 NH1 ARG A 12 -1.739 -11.222 -19.384 1.00 22.03 N ATOM 192 NH2 ARG A 12 -3.484 -11.105 -17.899 1.00 35.11 N ATOM 0 H ARG A 12 2.729 -12.802 -17.744 1.00 15.13 H new ATOM 0 HA ARG A 12 1.678 -12.882 -14.976 1.00 74.43 H new ATOM 0 HB2 ARG A 12 -0.232 -14.212 -16.155 1.00 2.15 H new ATOM 0 HB3 ARG A 12 -0.262 -12.460 -16.195 1.00 2.15 H new ATOM 0 HG2 ARG A 12 0.448 -12.380 -18.462 1.00 64.11 H new ATOM 0 HG3 ARG A 12 1.004 -14.042 -18.442 1.00 64.11 H new ATOM 0 HD2 ARG A 12 -1.149 -13.789 -19.655 1.00 64.33 H new ATOM 0 HD3 ARG A 12 -1.284 -14.875 -18.286 1.00 64.33 H new ATOM 0 HE ARG A 12 -2.803 -13.421 -17.298 1.00 42.22 H new ATOM 0 HH11 ARG A 12 -0.965 -11.740 -19.800 1.00 22.03 H new ATOM 0 HH12 ARG A 12 -1.944 -10.273 -19.696 1.00 22.03 H new ATOM 0 HH21 ARG A 12 -4.055 -11.533 -17.170 1.00 35.11 H new ATOM 0 HH22 ARG A 12 -3.686 -10.156 -18.214 1.00 35.11 H new ATOM 206 N LYS A 13 2.917 -15.147 -16.984 1.00 11.20 N ATOM 207 CA LYS A 13 3.505 -16.480 -17.040 1.00 41.33 C ATOM 208 C LYS A 13 4.345 -16.757 -15.797 1.00 51.25 C ATOM 209 O LYS A 13 4.526 -17.910 -15.403 1.00 53.44 O ATOM 210 CB LYS A 13 4.369 -16.626 -18.295 1.00 53.23 C ATOM 211 CG LYS A 13 5.086 -15.347 -18.692 1.00 62.31 C ATOM 212 CD LYS A 13 6.102 -15.597 -19.795 1.00 15.23 C ATOM 213 CE LYS A 13 5.604 -15.083 -21.137 1.00 42.11 C ATOM 214 NZ LYS A 13 5.733 -16.111 -22.207 1.00 4.31 N ATOM 0 H LYS A 13 3.047 -14.593 -17.830 1.00 11.20 H new ATOM 0 HA LYS A 13 2.693 -17.207 -17.078 1.00 41.33 H new ATOM 0 HB2 LYS A 13 5.108 -17.410 -18.128 1.00 53.23 H new ATOM 0 HB3 LYS A 13 3.740 -16.952 -19.123 1.00 53.23 H new ATOM 0 HG2 LYS A 13 4.357 -14.609 -19.028 1.00 62.31 H new ATOM 0 HG3 LYS A 13 5.589 -14.925 -17.822 1.00 62.31 H new ATOM 0 HD2 LYS A 13 7.043 -15.107 -19.543 1.00 15.23 H new ATOM 0 HD3 LYS A 13 6.308 -16.665 -19.867 1.00 15.23 H new ATOM 0 HE2 LYS A 13 4.560 -14.782 -21.046 1.00 42.11 H new ATOM 0 HE3 LYS A 13 6.169 -14.194 -21.418 1.00 42.11 H new ATOM 0 HZ1 LYS A 13 5.383 -15.722 -23.106 1.00 4.31 H new ATOM 0 HZ2 LYS A 13 6.732 -16.380 -22.312 1.00 4.31 H new ATOM 0 HZ3 LYS A 13 5.174 -16.950 -21.952 1.00 4.31 H new ATOM 228 N CYS A 14 4.854 -15.694 -15.184 1.00 71.12 N ATOM 229 CA CYS A 14 5.674 -15.823 -13.985 1.00 22.40 C ATOM 230 C CYS A 14 4.802 -15.947 -12.740 1.00 54.21 C ATOM 231 O CYS A 14 3.834 -15.209 -12.555 1.00 11.34 O ATOM 232 CB CYS A 14 6.610 -14.621 -13.850 1.00 34.13 C ATOM 233 SG CYS A 14 8.355 -15.060 -13.671 1.00 54.25 S ATOM 0 H CYS A 14 4.713 -14.734 -15.497 1.00 71.12 H new ATOM 0 HA CYS A 14 6.271 -16.730 -14.079 1.00 22.40 H new ATOM 0 HB2 CYS A 14 6.495 -13.984 -14.727 1.00 34.13 H new ATOM 0 HB3 CYS A 14 6.304 -14.031 -12.986 1.00 34.13 H new ATOM 0 HG CYS A 14 9.085 -13.990 -13.779 1.00 54.25 H new ATOM 239 N PRO A 15 5.149 -16.903 -11.866 1.00 61.11 N ATOM 240 CA PRO A 15 4.410 -17.147 -10.624 1.00 53.11 C ATOM 241 C PRO A 15 4.589 -16.020 -9.612 1.00 73.32 C ATOM 242 O PRO A 15 3.668 -15.694 -8.861 1.00 62.25 O ATOM 243 CB PRO A 15 5.025 -18.444 -10.094 1.00 31.51 C ATOM 244 CG PRO A 15 6.396 -18.479 -10.676 1.00 10.05 C ATOM 245 CD PRO A 15 6.291 -17.820 -12.023 1.00 11.31 C ATOM 0 HA PRO A 15 3.335 -17.208 -10.795 1.00 53.11 H new ATOM 0 HB2 PRO A 15 5.057 -18.450 -9.004 1.00 31.51 H new ATOM 0 HB3 PRO A 15 4.442 -19.313 -10.401 1.00 31.51 H new ATOM 0 HG2 PRO A 15 7.105 -17.951 -10.038 1.00 10.05 H new ATOM 0 HG3 PRO A 15 6.754 -19.504 -10.770 1.00 10.05 H new ATOM 0 HD2 PRO A 15 7.204 -17.284 -12.280 1.00 11.31 H new ATOM 0 HD3 PRO A 15 6.115 -18.549 -12.814 1.00 11.31 H new ATOM 253 N LEU A 16 5.778 -15.428 -9.597 1.00 71.51 N ATOM 254 CA LEU A 16 6.077 -14.337 -8.677 1.00 45.30 C ATOM 255 C LEU A 16 4.845 -13.469 -8.443 1.00 4.54 C ATOM 256 O LEU A 16 4.422 -13.268 -7.304 1.00 73.21 O ATOM 257 CB LEU A 16 7.221 -13.481 -9.225 1.00 24.54 C ATOM 258 CG LEU A 16 8.121 -14.150 -10.264 1.00 62.35 C ATOM 259 CD1 LEU A 16 9.088 -13.140 -10.863 1.00 20.25 C ATOM 260 CD2 LEU A 16 8.880 -15.314 -9.644 1.00 34.43 C ATOM 0 H LEU A 16 6.550 -15.685 -10.211 1.00 71.51 H new ATOM 0 HA LEU A 16 6.380 -14.771 -7.724 1.00 45.30 H new ATOM 0 HB2 LEU A 16 6.795 -12.581 -9.668 1.00 24.54 H new ATOM 0 HB3 LEU A 16 7.842 -13.161 -8.388 1.00 24.54 H new ATOM 0 HG LEU A 16 7.491 -14.539 -11.064 1.00 62.35 H new ATOM 0 HD11 LEU A 16 9.720 -13.635 -11.600 1.00 20.25 H new ATOM 0 HD12 LEU A 16 8.526 -12.340 -11.345 1.00 20.25 H new ATOM 0 HD13 LEU A 16 9.711 -12.721 -10.073 1.00 20.25 H new ATOM 0 HD21 LEU A 16 9.515 -15.778 -10.399 1.00 34.43 H new ATOM 0 HD22 LEU A 16 9.498 -14.950 -8.824 1.00 34.43 H new ATOM 0 HD23 LEU A 16 8.171 -16.050 -9.265 1.00 34.43 H new ATOM 272 N PHE A 17 4.273 -12.957 -9.528 1.00 23.15 N ATOM 273 CA PHE A 17 3.089 -12.111 -9.440 1.00 74.24 C ATOM 274 C PHE A 17 1.992 -12.613 -10.376 1.00 44.51 C ATOM 275 O PHE A 17 1.036 -11.896 -10.670 1.00 64.21 O ATOM 276 CB PHE A 17 3.444 -10.663 -9.782 1.00 52.25 C ATOM 277 CG PHE A 17 4.030 -9.901 -8.628 1.00 52.35 C ATOM 278 CD1 PHE A 17 3.489 -8.687 -8.237 1.00 3.42 C ATOM 279 CD2 PHE A 17 5.122 -10.398 -7.936 1.00 32.33 C ATOM 280 CE1 PHE A 17 4.026 -7.983 -7.175 1.00 51.10 C ATOM 281 CE2 PHE A 17 5.662 -9.699 -6.873 1.00 24.40 C ATOM 282 CZ PHE A 17 5.115 -8.490 -6.493 1.00 14.31 C ATOM 0 H PHE A 17 4.610 -13.113 -10.478 1.00 23.15 H new ATOM 0 HA PHE A 17 2.717 -12.154 -8.416 1.00 74.24 H new ATOM 0 HB2 PHE A 17 4.154 -10.657 -10.609 1.00 52.25 H new ATOM 0 HB3 PHE A 17 2.547 -10.149 -10.128 1.00 52.25 H new ATOM 0 HD1 PHE A 17 2.638 -8.286 -8.768 1.00 3.42 H new ATOM 0 HD2 PHE A 17 5.556 -11.342 -8.230 1.00 32.33 H new ATOM 0 HE1 PHE A 17 3.595 -7.038 -6.879 1.00 51.10 H new ATOM 0 HE2 PHE A 17 6.512 -10.099 -6.340 1.00 24.40 H new ATOM 0 HZ PHE A 17 5.538 -7.942 -5.664 1.00 14.31 H new ATOM 292 N GLY A 18 2.140 -13.849 -10.842 1.00 34.45 N ATOM 293 CA GLY A 18 1.156 -14.426 -11.740 1.00 2.05 C ATOM 294 C GLY A 18 -0.211 -14.554 -11.097 1.00 63.50 C ATOM 295 O GLY A 18 -1.021 -15.385 -11.507 1.00 72.05 O ATOM 0 H GLY A 18 2.923 -14.461 -10.614 1.00 34.45 H new ATOM 0 HA2 GLY A 18 1.077 -13.807 -12.634 1.00 2.05 H new ATOM 0 HA3 GLY A 18 1.496 -15.410 -12.063 1.00 2.05 H new