USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 127 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 LEU N :NH3+ 144:sc= -0.179 (180deg=-0.754) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0333 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.625 1.037 1.141 1.00 42.34 N ATOM 2 CA LEU A 1 1.496 1.292 -0.290 1.00 74.40 C ATOM 3 C LEU A 1 1.660 0.003 -1.089 1.00 64.02 C ATOM 4 O LEU A 1 2.297 -0.947 -0.632 1.00 13.40 O ATOM 5 CB LEU A 1 2.533 2.321 -0.741 1.00 42.11 C ATOM 6 CG LEU A 1 3.986 2.015 -0.374 1.00 13.41 C ATOM 7 CD1 LEU A 1 4.624 1.119 -1.423 1.00 63.03 C ATOM 8 CD2 LEU A 1 4.779 3.305 -0.217 1.00 32.40 C ATOM 0 H1 LEU A 1 2.105 1.840 1.595 1.00 42.34 H new ATOM 0 H2 LEU A 1 0.680 0.917 1.559 1.00 42.34 H new ATOM 0 H3 LEU A 1 2.182 0.171 1.291 1.00 42.34 H new ATOM 0 HA LEU A 1 0.497 1.688 -0.475 1.00 74.40 H new ATOM 0 HB2 LEU A 1 2.467 2.423 -1.824 1.00 42.11 H new ATOM 0 HB3 LEU A 1 2.267 3.287 -0.313 1.00 42.11 H new ATOM 0 HG LEU A 1 3.997 1.487 0.580 1.00 13.41 H new ATOM 0 HD11 LEU A 1 5.657 0.912 -1.145 1.00 63.03 H new ATOM 0 HD12 LEU A 1 4.071 0.182 -1.486 1.00 63.03 H new ATOM 0 HD13 LEU A 1 4.602 1.619 -2.391 1.00 63.03 H new ATOM 0 HD21 LEU A 1 5.810 3.069 0.044 1.00 32.40 H new ATOM 0 HD22 LEU A 1 4.760 3.860 -1.155 1.00 32.40 H new ATOM 0 HD23 LEU A 1 4.335 3.911 0.572 1.00 32.40 H new ATOM 20 N VAL A 2 1.084 -0.022 -2.287 1.00 24.30 N ATOM 21 CA VAL A 2 1.170 -1.193 -3.152 1.00 10.10 C ATOM 22 C VAL A 2 1.793 -0.838 -4.497 1.00 45.21 C ATOM 23 O VAL A 2 1.435 -1.406 -5.528 1.00 73.35 O ATOM 24 CB VAL A 2 -0.218 -1.817 -3.391 1.00 23.25 C ATOM 25 CG1 VAL A 2 -0.759 -2.423 -2.105 1.00 30.14 C ATOM 26 CG2 VAL A 2 -1.180 -0.779 -3.947 1.00 11.32 C ATOM 0 H VAL A 2 0.553 0.755 -2.680 1.00 24.30 H new ATOM 0 HA VAL A 2 1.804 -1.918 -2.641 1.00 10.10 H new ATOM 0 HB VAL A 2 -0.117 -2.615 -4.126 1.00 23.25 H new ATOM 0 HG11 VAL A 2 -1.740 -2.859 -2.293 1.00 30.14 H new ATOM 0 HG12 VAL A 2 -0.078 -3.199 -1.754 1.00 30.14 H new ATOM 0 HG13 VAL A 2 -0.847 -1.646 -1.345 1.00 30.14 H new ATOM 0 HG21 VAL A 2 -2.155 -1.237 -4.110 1.00 11.32 H new ATOM 0 HG22 VAL A 2 -1.279 0.042 -3.237 1.00 11.32 H new ATOM 0 HG23 VAL A 2 -0.796 -0.397 -4.893 1.00 11.32 H new ATOM 36 N ARG A 3 2.729 0.106 -4.479 1.00 24.43 N ATOM 37 CA ARG A 3 3.403 0.537 -5.697 1.00 51.44 C ATOM 38 C ARG A 3 4.720 -0.209 -5.884 1.00 64.43 C ATOM 39 O ARG A 3 5.037 -0.665 -6.984 1.00 0.25 O ATOM 40 CB ARG A 3 3.660 2.045 -5.657 1.00 23.15 C ATOM 41 CG ARG A 3 2.502 2.875 -6.184 1.00 15.10 C ATOM 42 CD ARG A 3 2.463 2.875 -7.704 1.00 73.12 C ATOM 43 NE ARG A 3 1.343 3.656 -8.223 1.00 72.52 N ATOM 44 CZ ARG A 3 0.086 3.225 -8.228 1.00 63.52 C ATOM 45 NH1 ARG A 3 -0.209 2.026 -7.744 1.00 61.02 N ATOM 46 NH2 ARG A 3 -0.878 3.993 -8.718 1.00 11.33 N ATOM 0 H ARG A 3 3.037 0.587 -3.634 1.00 24.43 H new ATOM 0 HA ARG A 3 2.753 0.308 -6.542 1.00 51.44 H new ATOM 0 HB2 ARG A 3 3.870 2.342 -4.630 1.00 23.15 H new ATOM 0 HB3 ARG A 3 4.552 2.268 -6.242 1.00 23.15 H new ATOM 0 HG2 ARG A 3 1.563 2.480 -5.795 1.00 15.10 H new ATOM 0 HG3 ARG A 3 2.592 3.899 -5.821 1.00 15.10 H new ATOM 0 HD2 ARG A 3 3.398 3.281 -8.091 1.00 73.12 H new ATOM 0 HD3 ARG A 3 2.388 1.849 -8.065 1.00 73.12 H new ATOM 0 HE ARG A 3 1.536 4.583 -8.602 1.00 72.52 H new ATOM 0 HH11 ARG A 3 0.530 1.432 -7.367 1.00 61.02 H new ATOM 0 HH12 ARG A 3 -1.175 1.697 -7.749 1.00 61.02 H new ATOM 0 HH21 ARG A 3 -0.655 4.916 -9.092 1.00 11.33 H new ATOM 0 HH22 ARG A 3 -1.842 3.661 -8.721 1.00 11.33 H new ATOM 60 N TYR A 4 5.484 -0.331 -4.804 1.00 51.42 N ATOM 61 CA TYR A 4 6.768 -1.019 -4.849 1.00 63.35 C ATOM 62 C TYR A 4 6.676 -2.388 -4.182 1.00 62.34 C ATOM 63 O TYR A 4 6.774 -3.423 -4.843 1.00 51.13 O ATOM 64 CB TYR A 4 7.846 -0.178 -4.165 1.00 5.41 C ATOM 65 CG TYR A 4 7.842 1.274 -4.589 1.00 71.32 C ATOM 66 CD1 TYR A 4 8.359 1.660 -5.819 1.00 51.05 C ATOM 67 CD2 TYR A 4 7.319 2.259 -3.760 1.00 25.52 C ATOM 68 CE1 TYR A 4 8.357 2.985 -6.211 1.00 25.23 C ATOM 69 CE2 TYR A 4 7.312 3.586 -4.143 1.00 65.34 C ATOM 70 CZ TYR A 4 7.833 3.944 -5.369 1.00 60.14 C ATOM 71 OH TYR A 4 7.828 5.264 -5.756 1.00 44.51 O ATOM 0 H TYR A 4 5.236 0.038 -3.886 1.00 51.42 H new ATOM 0 HA TYR A 4 7.038 -1.162 -5.895 1.00 63.35 H new ATOM 0 HB2 TYR A 4 7.707 -0.233 -3.085 1.00 5.41 H new ATOM 0 HB3 TYR A 4 8.823 -0.609 -4.383 1.00 5.41 H new ATOM 0 HD1 TYR A 4 8.770 0.912 -6.480 1.00 51.05 H new ATOM 0 HD2 TYR A 4 6.911 1.982 -2.799 1.00 25.52 H new ATOM 0 HE1 TYR A 4 8.763 3.268 -7.171 1.00 25.23 H new ATOM 0 HE2 TYR A 4 6.901 4.339 -3.487 1.00 65.34 H new ATOM 0 HH TYR A 4 7.423 5.810 -5.050 1.00 44.51 H new ATOM 81 N THR A 5 6.487 -2.387 -2.867 1.00 13.35 N ATOM 82 CA THR A 5 6.382 -3.627 -2.108 1.00 15.30 C ATOM 83 C THR A 5 5.444 -3.465 -0.917 1.00 1.21 C ATOM 84 O THR A 5 5.237 -2.356 -0.423 1.00 33.43 O ATOM 85 CB THR A 5 7.759 -4.095 -1.603 1.00 3.45 C ATOM 86 OG1 THR A 5 7.656 -5.410 -1.047 1.00 23.32 O ATOM 87 CG2 THR A 5 8.305 -3.137 -0.554 1.00 51.10 C ATOM 0 H THR A 5 6.403 -1.540 -2.304 1.00 13.35 H new ATOM 0 HA THR A 5 5.978 -4.379 -2.786 1.00 15.30 H new ATOM 0 HB THR A 5 8.445 -4.112 -2.450 1.00 3.45 H new ATOM 0 HG1 THR A 5 8.536 -5.701 -0.730 1.00 23.32 H new ATOM 0 HG21 THR A 5 9.279 -3.488 -0.212 1.00 51.10 H new ATOM 0 HG22 THR A 5 8.410 -2.143 -0.989 1.00 51.10 H new ATOM 0 HG23 THR A 5 7.618 -3.093 0.291 1.00 51.10 H new ATOM 95 N LYS A 6 4.880 -4.577 -0.459 1.00 14.03 N ATOM 96 CA LYS A 6 3.965 -4.560 0.677 1.00 50.34 C ATOM 97 C LYS A 6 4.590 -3.840 1.868 1.00 55.24 C ATOM 98 O LYS A 6 3.907 -3.124 2.601 1.00 4.21 O ATOM 99 CB LYS A 6 3.584 -5.988 1.073 1.00 62.01 C ATOM 100 CG LYS A 6 2.955 -6.785 -0.056 1.00 74.23 C ATOM 101 CD LYS A 6 1.560 -6.281 -0.385 1.00 15.43 C ATOM 102 CE LYS A 6 0.594 -6.524 0.765 1.00 11.31 C ATOM 103 NZ LYS A 6 -0.806 -6.174 0.397 1.00 10.21 N ATOM 0 H LYS A 6 5.040 -5.502 -0.857 1.00 14.03 H new ATOM 0 HA LYS A 6 3.066 -4.020 0.379 1.00 50.34 H new ATOM 0 HB2 LYS A 6 4.475 -6.509 1.422 1.00 62.01 H new ATOM 0 HB3 LYS A 6 2.888 -5.950 1.911 1.00 62.01 H new ATOM 0 HG2 LYS A 6 3.585 -6.720 -0.943 1.00 74.23 H new ATOM 0 HG3 LYS A 6 2.906 -7.837 0.224 1.00 74.23 H new ATOM 0 HD2 LYS A 6 1.600 -5.215 -0.609 1.00 15.43 H new ATOM 0 HD3 LYS A 6 1.193 -6.781 -1.281 1.00 15.43 H new ATOM 0 HE2 LYS A 6 0.640 -7.572 1.063 1.00 11.31 H new ATOM 0 HE3 LYS A 6 0.901 -5.933 1.628 1.00 11.31 H new ATOM 0 HZ1 LYS A 6 -1.433 -6.354 1.207 1.00 10.21 H new ATOM 0 HZ2 LYS A 6 -0.856 -5.168 0.137 1.00 10.21 H new ATOM 0 HZ3 LYS A 6 -1.108 -6.755 -0.411 1.00 10.21 H new ATOM 117 N LYS A 7 5.891 -4.033 2.054 1.00 72.01 N ATOM 118 CA LYS A 7 6.609 -3.400 3.154 1.00 60.42 C ATOM 119 C LYS A 7 7.240 -2.086 2.707 1.00 40.41 C ATOM 120 O LYS A 7 6.976 -1.601 1.606 1.00 22.32 O ATOM 121 CB LYS A 7 7.690 -4.340 3.692 1.00 63.43 C ATOM 122 CG LYS A 7 7.714 -4.436 5.207 1.00 32.24 C ATOM 123 CD LYS A 7 7.022 -5.697 5.697 1.00 23.52 C ATOM 124 CE LYS A 7 5.521 -5.639 5.459 1.00 43.45 C ATOM 125 NZ LYS A 7 4.854 -6.924 5.804 1.00 70.43 N ATOM 0 H LYS A 7 6.470 -4.623 1.457 1.00 72.01 H new ATOM 0 HA LYS A 7 5.893 -3.187 3.948 1.00 60.42 H new ATOM 0 HB2 LYS A 7 7.534 -5.335 3.276 1.00 63.43 H new ATOM 0 HB3 LYS A 7 8.664 -3.997 3.343 1.00 63.43 H new ATOM 0 HG2 LYS A 7 8.746 -4.427 5.557 1.00 32.24 H new ATOM 0 HG3 LYS A 7 7.225 -3.561 5.636 1.00 32.24 H new ATOM 0 HD2 LYS A 7 7.439 -6.564 5.185 1.00 23.52 H new ATOM 0 HD3 LYS A 7 7.218 -5.830 6.761 1.00 23.52 H new ATOM 0 HE2 LYS A 7 5.090 -4.835 6.055 1.00 43.45 H new ATOM 0 HE3 LYS A 7 5.328 -5.399 4.413 1.00 43.45 H new ATOM 0 HZ1 LYS A 7 3.832 -6.843 5.628 1.00 70.43 H new ATOM 0 HZ2 LYS A 7 5.247 -7.688 5.217 1.00 70.43 H new ATOM 0 HZ3 LYS A 7 5.016 -7.141 6.808 1.00 70.43 H new ATOM 139 N VAL A 8 8.076 -1.513 3.567 1.00 1.12 N ATOM 140 CA VAL A 8 8.747 -0.255 3.260 1.00 71.54 C ATOM 141 C VAL A 8 9.479 -0.335 1.925 1.00 61.42 C ATOM 142 O VAL A 8 10.196 -1.294 1.638 1.00 23.24 O ATOM 143 CB VAL A 8 9.752 0.129 4.362 1.00 72.22 C ATOM 144 CG1 VAL A 8 10.786 -0.971 4.548 1.00 4.42 C ATOM 145 CG2 VAL A 8 10.423 1.453 4.032 1.00 40.51 C ATOM 0 H VAL A 8 8.305 -1.900 4.482 1.00 1.12 H new ATOM 0 HA VAL A 8 7.973 0.511 3.202 1.00 71.54 H new ATOM 0 HB VAL A 8 9.210 0.247 5.300 1.00 72.22 H new ATOM 0 HG11 VAL A 8 11.488 -0.682 5.331 1.00 4.42 H new ATOM 0 HG12 VAL A 8 10.285 -1.896 4.833 1.00 4.42 H new ATOM 0 HG13 VAL A 8 11.327 -1.124 3.614 1.00 4.42 H new ATOM 0 HG21 VAL A 8 11.130 1.709 4.821 1.00 40.51 H new ATOM 0 HG22 VAL A 8 10.953 1.366 3.084 1.00 40.51 H new ATOM 0 HG23 VAL A 8 9.667 2.235 3.954 1.00 40.51 H new ATOM 155 N PRO A 9 9.296 0.696 1.087 1.00 61.10 N ATOM 156 CA PRO A 9 9.932 0.767 -0.232 1.00 30.21 C ATOM 157 C PRO A 9 11.438 0.983 -0.138 1.00 45.33 C ATOM 158 O PRO A 9 11.897 1.992 0.396 1.00 11.52 O ATOM 159 CB PRO A 9 9.258 1.975 -0.886 1.00 52.23 C ATOM 160 CG PRO A 9 8.811 2.824 0.254 1.00 24.50 C ATOM 161 CD PRO A 9 8.455 1.873 1.363 1.00 73.51 C ATOM 0 HA PRO A 9 9.813 -0.160 -0.793 1.00 30.21 H new ATOM 0 HB2 PRO A 9 9.951 2.513 -1.532 1.00 52.23 H new ATOM 0 HB3 PRO A 9 8.415 1.670 -1.507 1.00 52.23 H new ATOM 0 HG2 PRO A 9 9.601 3.508 0.565 1.00 24.50 H new ATOM 0 HG3 PRO A 9 7.953 3.435 -0.027 1.00 24.50 H new ATOM 0 HD2 PRO A 9 8.670 2.300 2.343 1.00 73.51 H new ATOM 0 HD3 PRO A 9 7.395 1.621 1.351 1.00 73.51 H new ATOM 169 N GLN A 10 12.202 0.030 -0.662 1.00 24.24 N ATOM 170 CA GLN A 10 13.658 0.118 -0.636 1.00 74.51 C ATOM 171 C GLN A 10 14.254 -0.332 -1.966 1.00 35.31 C ATOM 172 O GLN A 10 13.534 -0.534 -2.944 1.00 53.01 O ATOM 173 CB GLN A 10 14.221 -0.734 0.503 1.00 60.11 C ATOM 174 CG GLN A 10 15.263 -0.014 1.343 1.00 13.45 C ATOM 175 CD GLN A 10 15.281 -0.489 2.783 1.00 2.50 C ATOM 176 OE1 GLN A 10 15.930 -1.482 3.113 1.00 74.12 O ATOM 177 NE2 GLN A 10 14.568 0.221 3.650 1.00 71.31 N ATOM 0 H GLN A 10 11.838 -0.811 -1.109 1.00 24.24 H new ATOM 0 HA GLN A 10 13.931 1.160 -0.470 1.00 74.51 H new ATOM 0 HB2 GLN A 10 13.402 -1.050 1.148 1.00 60.11 H new ATOM 0 HB3 GLN A 10 14.665 -1.638 0.085 1.00 60.11 H new ATOM 0 HG2 GLN A 10 16.248 -0.166 0.902 1.00 13.45 H new ATOM 0 HG3 GLN A 10 15.065 1.058 1.320 1.00 13.45 H new ATOM 0 HE21 GLN A 10 14.045 1.037 3.333 1.00 71.31 H new ATOM 0 HE22 GLN A 10 14.544 -0.050 4.633 1.00 71.31 H new ATOM 186 N VAL A 11 15.573 -0.487 -1.995 1.00 64.41 N ATOM 187 CA VAL A 11 16.266 -0.914 -3.205 1.00 24.22 C ATOM 188 C VAL A 11 15.747 -2.263 -3.689 1.00 73.02 C ATOM 189 O VAL A 11 15.807 -2.572 -4.879 1.00 70.21 O ATOM 190 CB VAL A 11 17.786 -1.014 -2.975 1.00 62.33 C ATOM 191 CG1 VAL A 11 18.496 -1.407 -4.262 1.00 70.10 C ATOM 192 CG2 VAL A 11 18.331 0.300 -2.436 1.00 31.41 C ATOM 0 H VAL A 11 16.184 -0.323 -1.195 1.00 64.41 H new ATOM 0 HA VAL A 11 16.069 -0.158 -3.966 1.00 24.22 H new ATOM 0 HB VAL A 11 17.973 -1.790 -2.233 1.00 62.33 H new ATOM 0 HG11 VAL A 11 19.569 -1.473 -4.080 1.00 70.10 H new ATOM 0 HG12 VAL A 11 18.125 -2.374 -4.601 1.00 70.10 H new ATOM 0 HG13 VAL A 11 18.303 -0.656 -5.028 1.00 70.10 H new ATOM 0 HG21 VAL A 11 19.406 0.211 -2.279 1.00 31.41 H new ATOM 0 HG22 VAL A 11 18.133 1.097 -3.153 1.00 31.41 H new ATOM 0 HG23 VAL A 11 17.845 0.535 -1.489 1.00 31.41 H new ATOM 202 N SER A 12 15.235 -3.063 -2.759 1.00 4.23 N ATOM 203 CA SER A 12 14.707 -4.381 -3.090 1.00 24.11 C ATOM 204 C SER A 12 13.197 -4.325 -3.295 1.00 34.44 C ATOM 205 O SER A 12 12.482 -3.649 -2.555 1.00 12.45 O ATOM 206 CB SER A 12 15.047 -5.382 -1.984 1.00 62.43 C ATOM 207 OG SER A 12 14.983 -4.773 -0.707 1.00 4.43 O ATOM 0 H SER A 12 15.175 -2.821 -1.770 1.00 4.23 H new ATOM 0 HA SER A 12 15.170 -4.708 -4.021 1.00 24.11 H new ATOM 0 HB2 SER A 12 14.354 -6.222 -2.025 1.00 62.43 H new ATOM 0 HB3 SER A 12 16.046 -5.785 -2.148 1.00 62.43 H new ATOM 0 HG SER A 12 15.203 -5.434 -0.018 1.00 4.43 H new ATOM 213 N THR A 13 12.716 -5.043 -4.305 1.00 53.45 N ATOM 214 CA THR A 13 11.291 -5.075 -4.610 1.00 32.11 C ATOM 215 C THR A 13 10.888 -6.415 -5.215 1.00 22.13 C ATOM 216 O THR A 13 11.716 -7.162 -5.736 1.00 25.21 O ATOM 217 CB THR A 13 10.898 -3.947 -5.583 1.00 23.05 C ATOM 218 OG1 THR A 13 12.019 -3.593 -6.400 1.00 4.31 O ATOM 219 CG2 THR A 13 10.411 -2.722 -4.823 1.00 21.53 C ATOM 0 H THR A 13 13.293 -5.610 -4.926 1.00 53.45 H new ATOM 0 HA THR A 13 10.764 -4.931 -3.667 1.00 32.11 H new ATOM 0 HB THR A 13 10.087 -4.308 -6.216 1.00 23.05 H new ATOM 0 HG1 THR A 13 11.761 -2.877 -7.017 1.00 4.31 H new ATOM 0 HG21 THR A 13 10.139 -1.939 -5.531 1.00 21.53 H new ATOM 0 HG22 THR A 13 9.540 -2.988 -4.224 1.00 21.53 H new ATOM 0 HG23 THR A 13 11.204 -2.360 -4.169 1.00 21.53 H new ATOM 227 N PRO A 14 9.586 -6.729 -5.146 1.00 51.10 N ATOM 228 CA PRO A 14 9.044 -7.980 -5.683 1.00 72.45 C ATOM 229 C PRO A 14 9.073 -8.017 -7.208 1.00 32.54 C ATOM 230 O PRO A 14 9.299 -6.998 -7.860 1.00 53.32 O ATOM 231 CB PRO A 14 7.600 -7.988 -5.176 1.00 33.32 C ATOM 232 CG PRO A 14 7.264 -6.552 -4.967 1.00 31.05 C ATOM 233 CD PRO A 14 8.542 -5.886 -4.539 1.00 4.11 C ATOM 0 HA PRO A 14 9.626 -8.845 -5.366 1.00 72.45 H new ATOM 0 HB2 PRO A 14 6.929 -8.450 -5.900 1.00 33.32 H new ATOM 0 HB3 PRO A 14 7.509 -8.555 -4.249 1.00 33.32 H new ATOM 0 HG2 PRO A 14 6.878 -6.104 -5.883 1.00 31.05 H new ATOM 0 HG3 PRO A 14 6.491 -6.439 -4.207 1.00 31.05 H new ATOM 0 HD2 PRO A 14 8.598 -4.858 -4.896 1.00 4.11 H new ATOM 0 HD3 PRO A 14 8.634 -5.852 -3.453 1.00 4.11 H new