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 0.339 -6.352 -5.732 1.00 62.43 N ATOM 60 CA SER A 4 0.308 -7.056 -7.009 1.00 23.41 C ATOM 61 C SER A 4 0.585 -6.099 -8.164 1.00 61.11 C ATOM 62 O SER A 4 1.012 -6.516 -9.241 1.00 42.51 O ATOM 63 CB SER A 4 -1.048 -7.736 -7.208 1.00 50.52 C ATOM 64 OG SER A 4 -1.182 -8.865 -6.363 1.00 11.34 O ATOM 0 HA SER A 4 1.089 -7.816 -6.996 1.00 23.41 H new ATOM 0 HB2 SER A 4 -1.848 -7.026 -7.000 1.00 50.52 H new ATOM 0 HB3 SER A 4 -1.155 -8.042 -8.249 1.00 50.52 H new ATOM 0 HG SER A 4 -2.058 -9.280 -6.508 1.00 11.34 H new ATOM 70 N ARG A 5 0.338 -4.814 -7.931 1.00 64.15 N ATOM 71 CA ARG A 5 0.559 -3.797 -8.952 1.00 43.30 C ATOM 72 C ARG A 5 1.997 -3.841 -9.461 1.00 41.42 C ATOM 73 O ARG A 5 2.281 -3.432 -10.587 1.00 50.22 O ATOM 74 CB ARG A 5 0.247 -2.407 -8.393 1.00 61.24 C ATOM 75 CG ARG A 5 -1.218 -2.019 -8.509 1.00 70.40 C ATOM 76 CD ARG A 5 -1.402 -0.512 -8.440 1.00 13.41 C ATOM 77 NE ARG A 5 -2.040 0.018 -9.643 1.00 25.33 N ATOM 78 CZ ARG A 5 -2.553 1.240 -9.725 1.00 71.01 C ATOM 79 NH1 ARG A 5 -2.504 2.055 -8.680 1.00 52.04 N ATOM 80 NH2 ARG A 5 -3.117 1.649 -10.854 1.00 44.45 N ATOM 0 H ARG A 5 -0.015 -4.453 -7.045 1.00 64.15 H new ATOM 0 HA ARG A 5 -0.110 -4.004 -9.787 1.00 43.30 H new ATOM 0 HB2 ARG A 5 0.541 -2.372 -7.344 1.00 61.24 H new ATOM 0 HB3 ARG A 5 0.852 -1.669 -8.919 1.00 61.24 H new ATOM 0 HG2 ARG A 5 -1.621 -2.393 -9.450 1.00 70.40 H new ATOM 0 HG3 ARG A 5 -1.786 -2.493 -7.708 1.00 70.40 H new ATOM 0 HD2 ARG A 5 -2.006 -0.260 -7.568 1.00 13.41 H new ATOM 0 HD3 ARG A 5 -0.432 -0.034 -8.304 1.00 13.41 H new ATOM 0 HE ARG A 5 -2.094 -0.584 -10.465 1.00 25.33 H new ATOM 0 HH11 ARG A 5 -2.071 1.744 -7.810 1.00 52.04 H new ATOM 0 HH12 ARG A 5 -2.899 2.993 -8.746 1.00 52.04 H new ATOM 0 HH21 ARG A 5 -3.157 1.025 -11.660 1.00 44.45 H new ATOM 0 HH22 ARG A 5 -3.511 2.588 -10.916 1.00 44.45 H new ATOM 94 N VAL A 6 2.901 -4.339 -8.624 1.00 1.14 N ATOM 95 CA VAL A 6 4.309 -4.437 -8.988 1.00 43.15 C ATOM 96 C VAL A 6 4.518 -5.453 -10.105 1.00 62.43 C ATOM 97 O VAL A 6 5.591 -5.521 -10.704 1.00 23.42 O ATOM 98 CB VAL A 6 5.176 -4.834 -7.779 1.00 22.21 C ATOM 99 CG1 VAL A 6 6.654 -4.709 -8.117 1.00 20.41 C ATOM 100 CG2 VAL A 6 4.824 -3.982 -6.569 1.00 32.53 C ATOM 0 H VAL A 6 2.683 -4.681 -7.688 1.00 1.14 H new ATOM 0 HA VAL A 6 4.615 -3.450 -9.336 1.00 43.15 H new ATOM 0 HB VAL A 6 4.971 -5.876 -7.534 1.00 22.21 H new ATOM 0 HG11 VAL A 6 7.251 -4.994 -7.250 1.00 20.41 H new ATOM 0 HG12 VAL A 6 6.893 -5.366 -8.954 1.00 20.41 H new ATOM 0 HG13 VAL A 6 6.879 -3.678 -8.389 1.00 20.41 H new ATOM 0 HG21 VAL A 6 5.446 -4.276 -5.724 1.00 32.53 H new ATOM 0 HG22 VAL A 6 4.999 -2.931 -6.800 1.00 32.53 H new ATOM 0 HG23 VAL A 6 3.774 -4.127 -6.315 1.00 32.53 H new ATOM 110 N ALA A 7 3.485 -6.242 -10.381 1.00 55.12 N ATOM 111 CA ALA A 7 3.554 -7.254 -11.428 1.00 54.42 C ATOM 112 C ALA A 7 4.061 -6.656 -12.736 1.00 75.14 C ATOM 113 O ALA A 7 4.585 -7.368 -13.593 1.00 75.31 O ATOM 114 CB ALA A 7 2.189 -7.896 -11.633 1.00 3.45 C ATOM 0 H ALA A 7 2.590 -6.200 -9.894 1.00 55.12 H new ATOM 0 HA ALA A 7 4.260 -8.022 -11.111 1.00 54.42 H new ATOM 0 HB1 ALA A 7 2.256 -8.650 -12.418 1.00 3.45 H new ATOM 0 HB2 ALA A 7 1.865 -8.366 -10.705 1.00 3.45 H new ATOM 0 HB3 ALA A 7 1.468 -7.132 -11.924 1.00 3.45 H new ATOM 120 N ARG A 8 3.900 -5.345 -12.884 1.00 25.10 N ATOM 121 CA ARG A 8 4.340 -4.653 -14.089 1.00 45.41 C ATOM 122 C ARG A 8 5.770 -5.045 -14.450 1.00 42.13 C ATOM 123 O ARG A 8 6.169 -4.976 -15.612 1.00 40.10 O ATOM 124 CB ARG A 8 4.250 -3.138 -13.895 1.00 15.03 C ATOM 125 CG ARG A 8 2.939 -2.681 -13.276 1.00 33.04 C ATOM 126 CD ARG A 8 2.219 -1.683 -14.169 1.00 73.10 C ATOM 127 NE ARG A 8 0.769 -1.854 -14.123 1.00 60.12 N ATOM 128 CZ ARG A 8 0.137 -2.908 -14.628 1.00 50.43 C ATOM 129 NH1 ARG A 8 0.824 -3.879 -15.214 1.00 13.12 N ATOM 130 NH2 ARG A 8 -1.185 -2.991 -14.548 1.00 21.23 N ATOM 0 H ARG A 8 3.468 -4.741 -12.184 1.00 25.10 H new ATOM 0 HA ARG A 8 3.683 -4.948 -14.907 1.00 45.41 H new ATOM 0 HB2 ARG A 8 5.075 -2.812 -13.261 1.00 15.03 H new ATOM 0 HB3 ARG A 8 4.377 -2.648 -14.861 1.00 15.03 H new ATOM 0 HG2 ARG A 8 2.297 -3.545 -13.102 1.00 33.04 H new ATOM 0 HG3 ARG A 8 3.133 -2.227 -12.304 1.00 33.04 H new ATOM 0 HD2 ARG A 8 2.474 -0.670 -13.860 1.00 73.10 H new ATOM 0 HD3 ARG A 8 2.565 -1.800 -15.196 1.00 73.10 H new ATOM 0 HE ARG A 8 0.211 -1.124 -13.679 1.00 60.12 H new ATOM 0 HH11 ARG A 8 1.840 -3.818 -15.278 1.00 13.12 H new ATOM 0 HH12 ARG A 8 0.336 -4.687 -15.601 1.00 13.12 H new ATOM 0 HH21 ARG A 8 -1.717 -2.245 -14.099 1.00 21.23 H new ATOM 0 HH22 ARG A 8 -1.670 -3.800 -14.936 1.00 21.23 H new ATOM 144 N GLY A 9 6.537 -5.457 -13.445 1.00 45.54 N ATOM 145 CA GLY A 9 7.914 -5.853 -13.677 1.00 41.13 C ATOM 146 C GLY A 9 8.055 -6.796 -14.855 1.00 62.24 C ATOM 147 O GLY A 9 8.924 -6.610 -15.708 1.00 14.53 O ATOM 0 H GLY A 9 6.230 -5.524 -12.475 1.00 45.54 H new ATOM 0 HA2 GLY A 9 8.520 -4.964 -13.853 1.00 41.13 H new ATOM 0 HA3 GLY A 9 8.306 -6.334 -12.781 1.00 41.13 H new ATOM 151 N TRP A 10 7.201 -7.812 -14.903 1.00 62.01 N ATOM 152 CA TRP A 10 7.236 -8.789 -15.985 1.00 61.43 C ATOM 153 C TRP A 10 5.867 -8.922 -16.643 1.00 42.24 C ATOM 154 O TRP A 10 5.284 -7.934 -17.089 1.00 32.34 O ATOM 155 CB TRP A 10 7.695 -10.149 -15.457 1.00 65.42 C ATOM 156 CG TRP A 10 7.054 -10.529 -14.157 1.00 5.14 C ATOM 157 CD1 TRP A 10 6.101 -11.487 -13.962 1.00 21.23 C ATOM 158 CD2 TRP A 10 7.320 -9.957 -12.871 1.00 54.54 C ATOM 159 NE1 TRP A 10 5.757 -11.545 -12.632 1.00 45.25 N ATOM 160 CE2 TRP A 10 6.491 -10.617 -11.943 1.00 4.45 C ATOM 161 CE3 TRP A 10 8.177 -8.952 -12.414 1.00 61.33 C ATOM 162 CZ2 TRP A 10 6.497 -10.302 -10.586 1.00 73.51 C ATOM 163 CZ3 TRP A 10 8.181 -8.642 -11.068 1.00 10.51 C ATOM 164 CH2 TRP A 10 7.346 -9.315 -10.166 1.00 61.14 C ATOM 0 H TRP A 10 6.476 -7.981 -14.206 1.00 62.01 H new ATOM 0 HA TRP A 10 7.946 -8.439 -16.734 1.00 61.43 H new ATOM 0 HB2 TRP A 10 7.472 -10.914 -16.201 1.00 65.42 H new ATOM 0 HB3 TRP A 10 8.777 -10.135 -15.330 1.00 65.42 H new ATOM 0 HD1 TRP A 10 5.679 -12.108 -14.738 1.00 21.23 H new ATOM 0 HE1 TRP A 10 5.067 -12.177 -12.225 1.00 45.25 H new ATOM 0 HE3 TRP A 10 8.824 -8.427 -13.101 1.00 61.33 H new ATOM 0 HZ2 TRP A 10 5.854 -10.819 -9.890 1.00 73.51 H new ATOM 0 HZ3 TRP A 10 8.839 -7.867 -10.704 1.00 10.51 H new ATOM 0 HH2 TRP A 10 7.373 -9.049 -9.120 1.00 61.14 H new ATOM 175 N GLY A 11 5.359 -10.149 -16.702 1.00 21.24 N ATOM 176 CA GLY A 11 4.062 -10.387 -17.307 1.00 60.33 C ATOM 177 C GLY A 11 3.144 -11.196 -16.413 1.00 21.43 C ATOM 178 O GLY A 11 2.861 -10.800 -15.282 1.00 22.42 O ATOM 0 H GLY A 11 5.823 -10.983 -16.341 1.00 21.24 H new ATOM 0 HA2 GLY A 11 3.591 -9.431 -17.536 1.00 60.33 H new ATOM 0 HA3 GLY A 11 4.197 -10.911 -18.253 1.00 60.33 H new ATOM 182 N ARG A 12 2.676 -12.332 -16.920 1.00 23.20 N ATOM 183 CA ARG A 12 1.782 -13.197 -16.160 1.00 24.51 C ATOM 184 C ARG A 12 2.340 -14.615 -16.076 1.00 33.52 C ATOM 185 O ARG A 12 2.135 -15.317 -15.085 1.00 21.10 O ATOM 186 CB ARG A 12 0.394 -13.221 -16.801 1.00 74.11 C ATOM 187 CG ARG A 12 0.424 -13.223 -18.321 1.00 24.33 C ATOM 188 CD ARG A 12 -0.835 -13.846 -18.902 1.00 51.15 C ATOM 189 NE ARG A 12 -1.491 -12.960 -19.860 1.00 73.24 N ATOM 190 CZ ARG A 12 -2.253 -11.931 -19.507 1.00 41.32 C ATOM 191 NH1 ARG A 12 -2.453 -11.659 -18.225 1.00 43.31 N ATOM 192 NH2 ARG A 12 -2.816 -11.171 -20.438 1.00 11.54 N ATOM 0 H ARG A 12 2.901 -12.675 -17.854 1.00 23.20 H new ATOM 0 HA ARG A 12 1.701 -12.796 -15.150 1.00 24.51 H new ATOM 0 HB2 ARG A 12 -0.141 -14.106 -16.456 1.00 74.11 H new ATOM 0 HB3 ARG A 12 -0.170 -12.353 -16.458 1.00 74.11 H new ATOM 0 HG2 ARG A 12 0.527 -12.201 -18.685 1.00 24.33 H new ATOM 0 HG3 ARG A 12 1.298 -13.775 -18.668 1.00 24.33 H new ATOM 0 HD2 ARG A 12 -0.582 -14.786 -19.392 1.00 51.15 H new ATOM 0 HD3 ARG A 12 -1.528 -14.084 -18.095 1.00 51.15 H new ATOM 0 HE ARG A 12 -1.357 -13.141 -20.855 1.00 73.24 H new ATOM 0 HH11 ARG A 12 -2.021 -12.241 -17.507 1.00 43.31 H new ATOM 0 HH12 ARG A 12 -3.039 -10.868 -17.957 1.00 43.31 H new ATOM 0 HH21 ARG A 12 -2.664 -11.377 -21.425 1.00 11.54 H new ATOM 0 HH22 ARG A 12 -3.401 -10.381 -20.166 1.00 11.54 H new ATOM 206 N LYS A 13 3.045 -15.031 -17.122 1.00 73.54 N ATOM 207 CA LYS A 13 3.633 -16.365 -17.168 1.00 52.12 C ATOM 208 C LYS A 13 4.401 -16.665 -15.885 1.00 44.12 C ATOM 209 O LYS A 13 4.557 -17.825 -15.501 1.00 3.42 O ATOM 210 CB LYS A 13 4.565 -16.493 -18.375 1.00 53.53 C ATOM 211 CG LYS A 13 5.308 -15.211 -18.708 1.00 4.43 C ATOM 212 CD LYS A 13 6.383 -15.445 -19.756 1.00 61.20 C ATOM 213 CE LYS A 13 5.915 -15.018 -21.139 1.00 25.01 C ATOM 214 NZ LYS A 13 5.962 -16.144 -22.112 1.00 41.15 N ATOM 0 H LYS A 13 3.223 -14.463 -17.950 1.00 73.54 H new ATOM 0 HA LYS A 13 2.824 -17.089 -17.264 1.00 52.12 H new ATOM 0 HB2 LYS A 13 5.290 -17.283 -18.181 1.00 53.53 H new ATOM 0 HB3 LYS A 13 3.982 -16.801 -19.243 1.00 53.53 H new ATOM 0 HG2 LYS A 13 4.602 -14.464 -19.070 1.00 4.43 H new ATOM 0 HG3 LYS A 13 5.763 -14.807 -17.803 1.00 4.43 H new ATOM 0 HD2 LYS A 13 7.282 -14.890 -19.487 1.00 61.20 H new ATOM 0 HD3 LYS A 13 6.653 -16.501 -19.772 1.00 61.20 H new ATOM 0 HE2 LYS A 13 4.896 -14.635 -21.076 1.00 25.01 H new ATOM 0 HE3 LYS A 13 6.541 -14.201 -21.498 1.00 25.01 H new ATOM 0 HZ1 LYS A 13 5.636 -15.813 -23.042 1.00 41.15 H new ATOM 0 HZ2 LYS A 13 6.938 -16.493 -22.192 1.00 41.15 H new ATOM 0 HZ3 LYS A 13 5.345 -16.914 -21.782 1.00 41.15 H new ATOM 228 N CYS A 14 4.878 -15.614 -15.227 1.00 73.11 N ATOM 229 CA CYS A 14 5.630 -15.766 -13.986 1.00 54.54 C ATOM 230 C CYS A 14 4.689 -15.904 -12.794 1.00 32.20 C ATOM 231 O CYS A 14 3.715 -15.164 -12.650 1.00 64.25 O ATOM 232 CB CYS A 14 6.560 -14.570 -13.781 1.00 5.44 C ATOM 233 SG CYS A 14 8.292 -15.019 -13.515 1.00 14.13 S ATOM 0 H CYS A 14 4.758 -14.648 -15.532 1.00 73.11 H new ATOM 0 HA CYS A 14 6.228 -16.674 -14.060 1.00 54.54 H new ATOM 0 HB2 CYS A 14 6.494 -13.919 -14.653 1.00 5.44 H new ATOM 0 HB3 CYS A 14 6.210 -13.993 -12.925 1.00 5.44 H new ATOM 0 HG CYS A 14 9.030 -13.950 -13.565 1.00 14.13 H new ATOM 239 N PRO A 15 4.983 -16.876 -11.918 1.00 21.14 N ATOM 240 CA PRO A 15 4.175 -17.136 -10.723 1.00 11.25 C ATOM 241 C PRO A 15 4.302 -16.026 -9.684 1.00 62.33 C ATOM 242 O PRO A 15 3.343 -15.709 -8.979 1.00 5.01 O ATOM 243 CB PRO A 15 4.754 -18.445 -10.180 1.00 42.31 C ATOM 244 CG PRO A 15 6.155 -18.477 -10.685 1.00 43.03 C ATOM 245 CD PRO A 15 6.128 -17.796 -12.026 1.00 0.14 C ATOM 0 HA PRO A 15 3.111 -17.188 -10.955 1.00 11.25 H new ATOM 0 HB2 PRO A 15 4.725 -18.469 -9.091 1.00 42.31 H new ATOM 0 HB3 PRO A 15 4.186 -19.306 -10.533 1.00 42.31 H new ATOM 0 HG2 PRO A 15 6.829 -17.963 -10.000 1.00 43.03 H new ATOM 0 HG3 PRO A 15 6.514 -19.502 -10.775 1.00 43.03 H new ATOM 0 HD2 PRO A 15 7.057 -17.260 -12.224 1.00 0.14 H new ATOM 0 HD3 PRO A 15 5.994 -18.511 -12.837 1.00 0.14 H new ATOM 253 N LEU A 16 5.490 -15.439 -9.595 1.00 65.15 N ATOM 254 CA LEU A 16 5.743 -14.363 -8.643 1.00 21.41 C ATOM 255 C LEU A 16 4.503 -13.493 -8.463 1.00 23.44 C ATOM 256 O LEU A 16 4.019 -13.309 -7.346 1.00 13.41 O ATOM 257 CB LEU A 16 6.919 -13.505 -9.113 1.00 54.11 C ATOM 258 CG LEU A 16 7.872 -14.161 -10.112 1.00 71.42 C ATOM 259 CD1 LEU A 16 8.873 -13.146 -10.641 1.00 25.34 C ATOM 260 CD2 LEU A 16 8.591 -15.338 -9.469 1.00 23.00 C ATOM 0 H LEU A 16 6.294 -15.690 -10.171 1.00 65.15 H new ATOM 0 HA LEU A 16 5.991 -14.813 -7.682 1.00 21.41 H new ATOM 0 HB2 LEU A 16 6.522 -12.596 -9.564 1.00 54.11 H new ATOM 0 HB3 LEU A 16 7.494 -13.202 -8.238 1.00 54.11 H new ATOM 0 HG LEU A 16 7.287 -14.534 -10.952 1.00 71.42 H new ATOM 0 HD11 LEU A 16 9.543 -13.631 -11.351 1.00 25.34 H new ATOM 0 HD12 LEU A 16 8.341 -12.336 -11.140 1.00 25.34 H new ATOM 0 HD13 LEU A 16 9.454 -12.742 -9.812 1.00 25.34 H new ATOM 0 HD21 LEU A 16 9.265 -15.793 -10.195 1.00 23.00 H new ATOM 0 HD22 LEU A 16 9.164 -14.989 -8.610 1.00 23.00 H new ATOM 0 HD23 LEU A 16 7.859 -16.076 -9.141 1.00 23.00 H new ATOM 272 N PHE A 17 3.993 -12.963 -9.569 1.00 41.20 N ATOM 273 CA PHE A 17 2.808 -12.113 -9.534 1.00 25.15 C ATOM 274 C PHE A 17 1.762 -12.597 -10.533 1.00 50.01 C ATOM 275 O PHE A 17 0.825 -11.873 -10.866 1.00 74.33 O ATOM 276 CB PHE A 17 3.187 -10.662 -9.836 1.00 54.32 C ATOM 277 CG PHE A 17 3.712 -9.918 -8.642 1.00 43.31 C ATOM 278 CD1 PHE A 17 4.761 -10.431 -7.896 1.00 11.10 C ATOM 279 CD2 PHE A 17 3.157 -8.705 -8.265 1.00 63.33 C ATOM 280 CE1 PHE A 17 5.247 -9.749 -6.797 1.00 3.53 C ATOM 281 CE2 PHE A 17 3.640 -8.018 -7.167 1.00 73.34 C ATOM 282 CZ PHE A 17 4.685 -8.541 -6.431 1.00 62.14 C ATOM 0 H PHE A 17 4.381 -13.107 -10.501 1.00 41.20 H new ATOM 0 HA PHE A 17 2.380 -12.168 -8.533 1.00 25.15 H new ATOM 0 HB2 PHE A 17 3.941 -10.648 -10.623 1.00 54.32 H new ATOM 0 HB3 PHE A 17 2.312 -10.140 -10.224 1.00 54.32 H new ATOM 0 HD1 PHE A 17 5.204 -11.375 -8.177 1.00 11.10 H new ATOM 0 HD2 PHE A 17 2.338 -8.292 -8.835 1.00 63.33 H new ATOM 0 HE1 PHE A 17 6.065 -10.160 -6.225 1.00 3.53 H new ATOM 0 HE2 PHE A 17 3.200 -7.073 -6.885 1.00 73.34 H new ATOM 0 HZ PHE A 17 5.062 -8.007 -5.571 1.00 62.14 H new ATOM 292 N GLY A 18 1.931 -13.827 -11.009 1.00 35.24 N ATOM 293 CA GLY A 18 0.994 -14.387 -11.966 1.00 24.33 C ATOM 294 C GLY A 18 -0.395 -14.559 -11.385 1.00 72.30 C ATOM 295 O GLY A 18 -0.558 -15.131 -10.307 1.00 73.13 O ATOM 0 H GLY A 18 2.699 -14.445 -10.749 1.00 35.24 H new ATOM 0 HA2 GLY A 18 0.941 -13.738 -12.840 1.00 24.33 H new ATOM 0 HA3 GLY A 18 1.363 -15.354 -12.309 1.00 24.33 H new