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 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 170:sc= -0.548 USER MOD ----------------------------------------------------------------- ATOM 59 N SER A 4 0.561 -6.209 -5.589 1.00 14.24 N ATOM 60 CA SER A 4 0.504 -6.926 -6.857 1.00 32.21 C ATOM 61 C SER A 4 0.771 -5.984 -8.027 1.00 4.35 C ATOM 62 O SER A 4 1.180 -6.415 -9.105 1.00 31.33 O ATOM 63 CB SER A 4 -0.861 -7.595 -7.028 1.00 55.11 C ATOM 64 OG SER A 4 -0.993 -8.714 -6.169 1.00 4.03 O ATOM 0 HA SER A 4 1.278 -7.693 -6.847 1.00 32.21 H new ATOM 0 HB2 SER A 4 -1.651 -6.875 -6.816 1.00 55.11 H new ATOM 0 HB3 SER A 4 -0.987 -7.911 -8.064 1.00 55.11 H new ATOM 0 HG SER A 4 -1.875 -9.122 -6.297 1.00 4.03 H new ATOM 70 N ARG A 5 0.538 -4.694 -7.805 1.00 33.44 N ATOM 71 CA ARG A 5 0.752 -3.690 -8.839 1.00 51.05 C ATOM 72 C ARG A 5 2.181 -3.752 -9.370 1.00 61.53 C ATOM 73 O ARG A 5 2.450 -3.362 -10.506 1.00 43.23 O ATOM 74 CB ARG A 5 0.461 -2.292 -8.291 1.00 52.11 C ATOM 75 CG ARG A 5 -0.280 -1.396 -9.270 1.00 52.20 C ATOM 76 CD ARG A 5 -1.327 -0.547 -8.566 1.00 3.35 C ATOM 77 NE ARG A 5 -1.569 0.713 -9.263 1.00 55.22 N ATOM 78 CZ ARG A 5 -2.591 1.518 -8.993 1.00 31.02 C ATOM 79 NH1 ARG A 5 -3.460 1.196 -8.044 1.00 41.15 N ATOM 80 NH2 ARG A 5 -2.745 2.648 -9.671 1.00 62.13 N ATOM 0 H ARG A 5 0.201 -4.320 -6.918 1.00 33.44 H new ATOM 0 HA ARG A 5 0.068 -3.900 -9.661 1.00 51.05 H new ATOM 0 HB2 ARG A 5 -0.128 -2.384 -7.378 1.00 52.11 H new ATOM 0 HB3 ARG A 5 1.402 -1.816 -8.016 1.00 52.11 H new ATOM 0 HG2 ARG A 5 0.431 -0.748 -9.782 1.00 52.20 H new ATOM 0 HG3 ARG A 5 -0.760 -2.008 -10.034 1.00 52.20 H new ATOM 0 HD2 ARG A 5 -2.260 -1.107 -8.495 1.00 3.35 H new ATOM 0 HD3 ARG A 5 -1.001 -0.341 -7.547 1.00 3.35 H new ATOM 0 HE ARG A 5 -0.918 0.990 -9.997 1.00 55.22 H new ATOM 0 HH11 ARG A 5 -3.344 0.329 -7.520 1.00 41.15 H new ATOM 0 HH12 ARG A 5 -4.244 1.816 -7.839 1.00 41.15 H new ATOM 0 HH21 ARG A 5 -2.078 2.900 -10.401 1.00 62.13 H new ATOM 0 HH22 ARG A 5 -3.530 3.265 -9.463 1.00 62.13 H new ATOM 94 N VAL A 6 3.094 -4.246 -8.540 1.00 23.00 N ATOM 95 CA VAL A 6 4.496 -4.360 -8.925 1.00 72.34 C ATOM 96 C VAL A 6 4.678 -5.390 -10.035 1.00 25.14 C ATOM 97 O VAL A 6 5.741 -5.473 -10.650 1.00 1.12 O ATOM 98 CB VAL A 6 5.378 -4.753 -7.725 1.00 53.22 C ATOM 99 CG1 VAL A 6 6.851 -4.645 -8.087 1.00 42.21 C ATOM 100 CG2 VAL A 6 5.052 -3.885 -6.519 1.00 33.42 C ATOM 0 H VAL A 6 2.888 -4.574 -7.596 1.00 23.00 H new ATOM 0 HA VAL A 6 4.806 -3.380 -9.288 1.00 72.34 H new ATOM 0 HB VAL A 6 5.168 -5.791 -7.465 1.00 53.22 H new ATOM 0 HG11 VAL A 6 7.459 -4.926 -7.227 1.00 42.21 H new ATOM 0 HG12 VAL A 6 7.071 -5.312 -8.920 1.00 42.21 H new ATOM 0 HG13 VAL A 6 7.081 -3.619 -8.373 1.00 42.21 H new ATOM 0 HG21 VAL A 6 5.684 -4.176 -5.680 1.00 33.42 H new ATOM 0 HG22 VAL A 6 5.233 -2.839 -6.764 1.00 33.42 H new ATOM 0 HG23 VAL A 6 4.005 -4.018 -6.247 1.00 33.42 H new ATOM 110 N ALA A 7 3.634 -6.173 -10.285 1.00 64.32 N ATOM 111 CA ALA A 7 3.679 -7.196 -11.322 1.00 75.53 C ATOM 112 C ALA A 7 4.170 -6.617 -12.644 1.00 61.15 C ATOM 113 O ALA A 7 4.675 -7.343 -13.501 1.00 41.33 O ATOM 114 CB ALA A 7 2.306 -7.829 -11.499 1.00 12.43 C ATOM 0 H ALA A 7 2.747 -6.118 -9.784 1.00 64.32 H new ATOM 0 HA ALA A 7 4.385 -7.965 -11.008 1.00 75.53 H new ATOM 0 HB1 ALA A 7 2.354 -8.591 -12.277 1.00 12.43 H new ATOM 0 HB2 ALA A 7 1.993 -8.287 -10.561 1.00 12.43 H new ATOM 0 HB3 ALA A 7 1.586 -7.063 -11.787 1.00 12.43 H new ATOM 120 N ARG A 8 4.018 -5.306 -12.804 1.00 23.52 N ATOM 121 CA ARG A 8 4.445 -4.631 -14.023 1.00 3.51 C ATOM 122 C ARG A 8 5.866 -5.039 -14.402 1.00 52.10 C ATOM 123 O ARG A 8 6.247 -4.986 -15.570 1.00 50.25 O ATOM 124 CB ARG A 8 4.370 -3.113 -13.843 1.00 62.21 C ATOM 125 CG ARG A 8 3.073 -2.638 -13.209 1.00 71.42 C ATOM 126 CD ARG A 8 2.348 -1.643 -14.102 1.00 22.30 C ATOM 127 NE ARG A 8 1.531 -2.309 -15.113 1.00 64.02 N ATOM 128 CZ ARG A 8 0.638 -1.679 -15.867 1.00 75.03 C ATOM 129 NH1 ARG A 8 0.447 -0.375 -15.725 1.00 52.32 N ATOM 130 NH2 ARG A 8 -0.067 -2.354 -16.766 1.00 55.03 N ATOM 0 H ARG A 8 3.602 -4.691 -12.105 1.00 23.52 H new ATOM 0 HA ARG A 8 3.773 -4.929 -14.828 1.00 3.51 H new ATOM 0 HB2 ARG A 8 5.207 -2.787 -13.225 1.00 62.21 H new ATOM 0 HB3 ARG A 8 4.486 -2.634 -14.815 1.00 62.21 H new ATOM 0 HG2 ARG A 8 2.426 -3.494 -13.016 1.00 71.42 H new ATOM 0 HG3 ARG A 8 3.286 -2.176 -12.245 1.00 71.42 H new ATOM 0 HD2 ARG A 8 1.715 -1.001 -13.490 1.00 22.30 H new ATOM 0 HD3 ARG A 8 3.077 -0.998 -14.592 1.00 22.30 H new ATOM 0 HE ARG A 8 1.653 -3.313 -15.247 1.00 64.02 H new ATOM 0 HH11 ARG A 8 0.987 0.147 -15.035 1.00 52.32 H new ATOM 0 HH12 ARG A 8 -0.240 0.106 -16.306 1.00 52.32 H new ATOM 0 HH21 ARG A 8 0.077 -3.358 -16.878 1.00 55.03 H new ATOM 0 HH22 ARG A 8 -0.753 -1.869 -17.345 1.00 55.03 H new ATOM 144 N GLY A 9 6.645 -5.446 -13.405 1.00 23.23 N ATOM 145 CA GLY A 9 8.015 -5.857 -13.654 1.00 13.13 C ATOM 146 C GLY A 9 8.129 -6.814 -14.824 1.00 5.41 C ATOM 147 O GLY A 9 8.986 -6.643 -15.692 1.00 32.24 O ATOM 0 H GLY A 9 6.352 -5.499 -12.429 1.00 23.23 H new ATOM 0 HA2 GLY A 9 8.626 -4.976 -13.849 1.00 13.13 H new ATOM 0 HA3 GLY A 9 8.417 -6.332 -12.759 1.00 13.13 H new ATOM 151 N TRP A 10 7.267 -7.823 -14.847 1.00 55.33 N ATOM 152 CA TRP A 10 7.276 -8.812 -15.919 1.00 43.34 C ATOM 153 C TRP A 10 5.896 -8.939 -16.555 1.00 22.33 C ATOM 154 O TRP A 10 5.314 -7.952 -17.001 1.00 42.41 O ATOM 155 CB TRP A 10 7.732 -10.170 -15.384 1.00 45.10 C ATOM 156 CG TRP A 10 7.109 -10.530 -14.070 1.00 34.42 C ATOM 157 CD1 TRP A 10 6.150 -11.478 -13.850 1.00 63.20 C ATOM 158 CD2 TRP A 10 7.398 -9.947 -12.795 1.00 5.11 C ATOM 159 NE1 TRP A 10 5.827 -11.519 -12.515 1.00 71.11 N ATOM 160 CE2 TRP A 10 6.579 -10.590 -11.846 1.00 63.14 C ATOM 161 CE3 TRP A 10 8.272 -8.945 -12.362 1.00 35.42 C ATOM 162 CZ2 TRP A 10 6.608 -10.262 -10.494 1.00 4.13 C ATOM 163 CZ3 TRP A 10 8.299 -8.621 -11.019 1.00 10.31 C ATOM 164 CH2 TRP A 10 7.473 -9.278 -10.098 1.00 15.45 C ATOM 0 H TRP A 10 6.553 -7.978 -14.136 1.00 55.33 H new ATOM 0 HA TRP A 10 7.977 -8.476 -16.683 1.00 43.34 H new ATOM 0 HB2 TRP A 10 7.490 -10.941 -16.116 1.00 45.10 H new ATOM 0 HB3 TRP A 10 8.816 -10.164 -15.274 1.00 45.10 H new ATOM 0 HD1 TRP A 10 5.710 -12.103 -14.613 1.00 63.20 H new ATOM 0 HE1 TRP A 10 5.139 -12.141 -12.091 1.00 71.11 H new ATOM 0 HE3 TRP A 10 8.914 -8.434 -13.064 1.00 35.42 H new ATOM 0 HZ2 TRP A 10 5.971 -10.766 -9.782 1.00 4.13 H new ATOM 0 HZ3 TRP A 10 8.969 -7.848 -10.673 1.00 10.31 H new ATOM 0 HH2 TRP A 10 7.520 -9.003 -9.055 1.00 15.45 H new ATOM 175 N GLY A 11 5.377 -10.163 -16.592 1.00 41.10 N ATOM 176 CA GLY A 11 4.069 -10.396 -17.175 1.00 32.30 C ATOM 177 C GLY A 11 3.158 -11.188 -16.258 1.00 21.04 C ATOM 178 O GLY A 11 2.896 -10.778 -15.127 1.00 1.42 O ATOM 0 H GLY A 11 5.839 -10.997 -16.229 1.00 41.10 H new ATOM 0 HA2 GLY A 11 3.602 -9.439 -17.407 1.00 32.30 H new ATOM 0 HA3 GLY A 11 4.185 -10.931 -18.118 1.00 32.30 H new ATOM 182 N ARG A 12 2.673 -12.325 -16.745 1.00 61.23 N ATOM 183 CA ARG A 12 1.784 -13.175 -15.962 1.00 51.32 C ATOM 184 C ARG A 12 2.331 -14.596 -15.871 1.00 73.35 C ATOM 185 O ARG A 12 2.136 -15.285 -14.870 1.00 25.32 O ATOM 186 CB ARG A 12 0.385 -13.193 -16.582 1.00 22.35 C ATOM 187 CG ARG A 12 0.392 -13.212 -18.101 1.00 63.33 C ATOM 188 CD ARG A 12 -0.903 -13.783 -18.657 1.00 50.23 C ATOM 189 NE ARG A 12 -1.941 -12.763 -18.782 1.00 71.10 N ATOM 190 CZ ARG A 12 -3.130 -12.988 -19.330 1.00 32.01 C ATOM 191 NH1 ARG A 12 -3.430 -14.191 -19.801 1.00 10.33 N ATOM 192 NH2 ARG A 12 -4.022 -12.009 -19.407 1.00 54.11 N ATOM 0 H ARG A 12 2.881 -12.679 -17.679 1.00 61.23 H new ATOM 0 HA ARG A 12 1.722 -12.764 -14.955 1.00 51.32 H new ATOM 0 HB2 ARG A 12 -0.153 -14.069 -16.219 1.00 22.35 H new ATOM 0 HB3 ARG A 12 -0.166 -12.316 -16.241 1.00 22.35 H new ATOM 0 HG2 ARG A 12 0.536 -12.199 -18.478 1.00 63.33 H new ATOM 0 HG3 ARG A 12 1.234 -13.806 -18.455 1.00 63.33 H new ATOM 0 HD2 ARG A 12 -0.713 -14.229 -19.633 1.00 50.23 H new ATOM 0 HD3 ARG A 12 -1.256 -14.582 -18.005 1.00 50.23 H new ATOM 0 HE ARG A 12 -1.742 -11.827 -18.429 1.00 71.10 H new ATOM 0 HH11 ARG A 12 -2.747 -14.946 -19.743 1.00 10.33 H new ATOM 0 HH12 ARG A 12 -4.344 -14.361 -20.221 1.00 10.33 H new ATOM 0 HH21 ARG A 12 -3.795 -11.083 -19.045 1.00 54.11 H new ATOM 0 HH22 ARG A 12 -4.935 -12.183 -19.828 1.00 54.11 H new ATOM 206 N LYS A 13 3.015 -15.030 -16.925 1.00 11.22 N ATOM 207 CA LYS A 13 3.591 -16.369 -16.965 1.00 50.33 C ATOM 208 C LYS A 13 4.377 -16.662 -15.691 1.00 42.54 C ATOM 209 O LYS A 13 4.529 -17.818 -15.296 1.00 74.24 O ATOM 210 CB LYS A 13 4.503 -16.517 -18.185 1.00 73.14 C ATOM 211 CG LYS A 13 5.252 -15.245 -18.543 1.00 23.41 C ATOM 212 CD LYS A 13 6.309 -15.501 -19.605 1.00 12.42 C ATOM 213 CE LYS A 13 5.816 -15.105 -20.988 1.00 53.01 C ATOM 214 NZ LYS A 13 6.763 -14.181 -21.671 1.00 53.23 N ATOM 0 H LYS A 13 3.184 -14.473 -17.763 1.00 11.22 H new ATOM 0 HA LYS A 13 2.774 -17.087 -17.040 1.00 50.33 H new ATOM 0 HB2 LYS A 13 5.224 -17.312 -17.995 1.00 73.14 H new ATOM 0 HB3 LYS A 13 3.904 -16.829 -19.040 1.00 73.14 H new ATOM 0 HG2 LYS A 13 4.547 -14.496 -18.903 1.00 23.41 H new ATOM 0 HG3 LYS A 13 5.724 -14.836 -17.650 1.00 23.41 H new ATOM 0 HD2 LYS A 13 7.212 -14.939 -19.365 1.00 12.42 H new ATOM 0 HD3 LYS A 13 6.581 -16.557 -19.603 1.00 12.42 H new ATOM 0 HE2 LYS A 13 5.680 -16.000 -21.595 1.00 53.01 H new ATOM 0 HE3 LYS A 13 4.840 -14.627 -20.903 1.00 53.01 H new ATOM 0 HZ1 LYS A 13 6.391 -13.935 -22.610 1.00 53.23 H new ATOM 0 HZ2 LYS A 13 6.873 -13.316 -21.105 1.00 53.23 H new ATOM 0 HZ3 LYS A 13 7.687 -14.646 -21.776 1.00 53.23 H new ATOM 228 N CYS A 14 4.874 -15.608 -15.053 1.00 15.12 N ATOM 229 CA CYS A 14 5.644 -15.753 -13.822 1.00 53.55 C ATOM 230 C CYS A 14 4.721 -15.871 -12.614 1.00 73.11 C ATOM 231 O CYS A 14 3.756 -15.121 -12.463 1.00 31.40 O ATOM 232 CB CYS A 14 6.587 -14.562 -13.644 1.00 62.20 C ATOM 233 SG CYS A 14 8.319 -15.023 -13.401 1.00 13.22 S ATOM 0 H CYS A 14 4.758 -14.645 -15.367 1.00 15.12 H new ATOM 0 HA CYS A 14 6.233 -16.667 -13.896 1.00 53.55 H new ATOM 0 HB2 CYS A 14 6.513 -13.919 -14.521 1.00 62.20 H new ATOM 0 HB3 CYS A 14 6.255 -13.974 -12.788 1.00 62.20 H new ATOM 0 HG CYS A 14 9.065 -13.961 -13.474 1.00 13.22 H new ATOM 239 N PRO A 15 5.021 -16.836 -11.732 1.00 71.34 N ATOM 240 CA PRO A 15 4.229 -17.077 -10.522 1.00 45.11 C ATOM 241 C PRO A 15 4.382 -15.958 -9.498 1.00 4.04 C ATOM 242 O PRO A 15 3.438 -15.626 -8.780 1.00 52.21 O ATOM 243 CB PRO A 15 4.806 -18.385 -9.975 1.00 64.14 C ATOM 244 CG PRO A 15 6.199 -18.434 -10.502 1.00 61.42 C ATOM 245 CD PRO A 15 6.156 -17.767 -11.849 1.00 2.21 C ATOM 0 HA PRO A 15 3.161 -17.123 -10.736 1.00 45.11 H new ATOM 0 HB2 PRO A 15 4.794 -18.398 -8.885 1.00 64.14 H new ATOM 0 HB3 PRO A 15 4.225 -19.245 -10.310 1.00 64.14 H new ATOM 0 HG2 PRO A 15 6.888 -17.918 -9.833 1.00 61.42 H new ATOM 0 HG3 PRO A 15 6.548 -19.463 -10.587 1.00 61.42 H new ATOM 0 HD2 PRO A 15 7.086 -17.242 -12.067 1.00 2.21 H new ATOM 0 HD3 PRO A 15 6.002 -18.489 -12.651 1.00 2.21 H new ATOM 253 N LEU A 16 5.577 -15.379 -9.434 1.00 75.51 N ATOM 254 CA LEU A 16 5.853 -14.296 -8.497 1.00 20.21 C ATOM 255 C LEU A 16 4.623 -13.414 -8.306 1.00 64.10 C ATOM 256 O LEU A 16 4.158 -13.213 -7.184 1.00 25.52 O ATOM 257 CB LEU A 16 7.028 -13.452 -8.994 1.00 71.45 C ATOM 258 CG LEU A 16 7.960 -14.127 -10.002 1.00 32.13 C ATOM 259 CD1 LEU A 16 8.961 -13.126 -10.556 1.00 44.10 C ATOM 260 CD2 LEU A 16 8.679 -15.303 -9.358 1.00 23.23 C ATOM 0 H LEU A 16 6.369 -15.642 -10.020 1.00 75.51 H new ATOM 0 HA LEU A 16 6.113 -14.738 -7.535 1.00 20.21 H new ATOM 0 HB2 LEU A 16 6.631 -12.544 -9.448 1.00 71.45 H new ATOM 0 HB3 LEU A 16 7.619 -13.145 -8.131 1.00 71.45 H new ATOM 0 HG LEU A 16 7.359 -14.504 -10.829 1.00 32.13 H new ATOM 0 HD11 LEU A 16 9.616 -13.624 -11.271 1.00 44.10 H new ATOM 0 HD12 LEU A 16 8.428 -12.316 -11.054 1.00 44.10 H new ATOM 0 HD13 LEU A 16 9.558 -12.719 -9.740 1.00 44.10 H new ATOM 0 HD21 LEU A 16 9.338 -15.771 -10.089 1.00 23.23 H new ATOM 0 HD22 LEU A 16 9.269 -14.950 -8.512 1.00 23.23 H new ATOM 0 HD23 LEU A 16 7.946 -16.031 -9.011 1.00 23.23 H new ATOM 272 N PHE A 17 4.100 -12.891 -9.410 1.00 33.12 N ATOM 273 CA PHE A 17 2.923 -12.031 -9.364 1.00 72.34 C ATOM 274 C PHE A 17 1.857 -12.517 -10.342 1.00 55.20 C ATOM 275 O PHE A 17 0.920 -11.789 -10.668 1.00 34.04 O ATOM 276 CB PHE A 17 3.308 -10.586 -9.688 1.00 72.33 C ATOM 277 CG PHE A 17 3.858 -9.834 -8.511 1.00 25.24 C ATOM 278 CD1 PHE A 17 4.914 -10.348 -7.776 1.00 25.44 C ATOM 279 CD2 PHE A 17 3.320 -8.613 -8.138 1.00 74.21 C ATOM 280 CE1 PHE A 17 5.424 -9.659 -6.691 1.00 52.34 C ATOM 281 CE2 PHE A 17 3.825 -7.919 -7.055 1.00 41.13 C ATOM 282 CZ PHE A 17 4.878 -8.443 -6.330 1.00 54.23 C ATOM 0 H PHE A 17 4.472 -13.047 -10.347 1.00 33.12 H new ATOM 0 HA PHE A 17 2.512 -12.072 -8.355 1.00 72.34 H new ATOM 0 HB2 PHE A 17 4.049 -10.586 -10.487 1.00 72.33 H new ATOM 0 HB3 PHE A 17 2.431 -10.061 -10.067 1.00 72.33 H new ATOM 0 HD1 PHE A 17 5.344 -11.299 -8.054 1.00 25.44 H new ATOM 0 HD2 PHE A 17 2.496 -8.199 -8.700 1.00 74.21 H new ATOM 0 HE1 PHE A 17 6.248 -10.071 -6.127 1.00 52.34 H new ATOM 0 HE2 PHE A 17 3.397 -6.968 -6.775 1.00 41.13 H new ATOM 0 HZ PHE A 17 5.273 -7.903 -5.483 1.00 54.23 H new ATOM 292 N GLY A 18 2.008 -13.753 -10.807 1.00 74.25 N ATOM 293 CA GLY A 18 1.052 -14.315 -11.744 1.00 32.33 C ATOM 294 C GLY A 18 -0.353 -14.368 -11.177 1.00 1.14 C ATOM 295 O GLY A 18 -0.599 -15.035 -10.172 1.00 74.53 O ATOM 0 H GLY A 18 2.775 -14.375 -10.552 1.00 74.25 H new ATOM 0 HA2 GLY A 18 1.050 -13.720 -12.657 1.00 32.33 H new ATOM 0 HA3 GLY A 18 1.367 -15.321 -12.020 1.00 32.33 H new