USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 117 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 19:sc= 0.404! USER MOD Single : A 8 CYS SG : rot -158:sc= 0.325 USER MOD Single : A 12 GLN : amide:sc= -0.0929 K(o=-0.093,f=-1.9!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 36:sc= 0.00902 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 4 0.097 5.709 -5.241 1.00 3.04 N ATOM 38 CA PRO A 4 -0.677 6.748 -4.555 1.00 20.44 C ATOM 39 C PRO A 4 -1.996 6.218 -4.002 1.00 62.32 C ATOM 40 O PRO A 4 -2.474 6.675 -2.964 1.00 52.11 O ATOM 41 CB PRO A 4 -0.935 7.782 -5.653 1.00 64.13 C ATOM 42 CG PRO A 4 -0.867 7.009 -6.925 1.00 21.31 C ATOM 43 CD PRO A 4 0.149 5.924 -6.696 1.00 44.25 C ATOM 0 HA PRO A 4 -0.146 7.148 -3.691 1.00 20.44 H new ATOM 0 HB2 PRO A 4 -1.909 8.256 -5.529 1.00 64.13 H new ATOM 0 HB3 PRO A 4 -0.189 8.576 -5.632 1.00 64.13 H new ATOM 0 HG2 PRO A 4 -1.839 6.586 -7.177 1.00 21.31 H new ATOM 0 HG3 PRO A 4 -0.573 7.650 -7.756 1.00 21.31 H new ATOM 0 HD2 PRO A 4 -0.102 5.017 -7.245 1.00 44.25 H new ATOM 0 HD3 PRO A 4 1.143 6.229 -7.022 1.00 44.25 H new ATOM 51 N VAL A 5 -2.579 5.250 -4.702 1.00 72.03 N ATOM 52 CA VAL A 5 -3.842 4.656 -4.281 1.00 15.43 C ATOM 53 C VAL A 5 -3.740 4.092 -2.868 1.00 52.21 C ATOM 54 O VAL A 5 -2.686 4.162 -2.235 1.00 53.12 O ATOM 55 CB VAL A 5 -4.283 3.534 -5.239 1.00 41.23 C ATOM 56 CG1 VAL A 5 -4.354 4.050 -6.668 1.00 72.15 C ATOM 57 CG2 VAL A 5 -3.338 2.347 -5.139 1.00 25.32 C ATOM 0 H VAL A 5 -2.196 4.860 -5.564 1.00 72.03 H new ATOM 0 HA VAL A 5 -4.587 5.452 -4.299 1.00 15.43 H new ATOM 0 HB VAL A 5 -5.279 3.202 -4.948 1.00 41.23 H new ATOM 0 HG11 VAL A 5 -4.667 3.243 -7.331 1.00 72.15 H new ATOM 0 HG12 VAL A 5 -5.074 4.867 -6.725 1.00 72.15 H new ATOM 0 HG13 VAL A 5 -3.372 4.410 -6.974 1.00 72.15 H new ATOM 0 HG21 VAL A 5 -3.665 1.563 -5.823 1.00 25.32 H new ATOM 0 HG22 VAL A 5 -2.329 2.662 -5.404 1.00 25.32 H new ATOM 0 HG23 VAL A 5 -3.342 1.963 -4.119 1.00 25.32 H new ATOM 67 N TYR A 6 -4.841 3.533 -2.379 1.00 74.25 N ATOM 68 CA TYR A 6 -4.877 2.958 -1.040 1.00 62.41 C ATOM 69 C TYR A 6 -3.743 1.955 -0.848 1.00 11.04 C ATOM 70 O TYR A 6 -3.539 1.063 -1.672 1.00 50.32 O ATOM 71 CB TYR A 6 -6.223 2.276 -0.790 1.00 72.15 C ATOM 72 CG TYR A 6 -7.414 3.141 -1.137 1.00 45.42 C ATOM 73 CD1 TYR A 6 -7.876 4.107 -0.252 1.00 13.23 C ATOM 74 CD2 TYR A 6 -8.076 2.993 -2.349 1.00 71.12 C ATOM 75 CE1 TYR A 6 -8.964 4.900 -0.564 1.00 21.13 C ATOM 76 CE2 TYR A 6 -9.164 3.782 -2.670 1.00 45.13 C ATOM 77 CZ TYR A 6 -9.604 4.734 -1.774 1.00 63.13 C ATOM 78 OH TYR A 6 -10.688 5.521 -2.090 1.00 25.03 O ATOM 0 H TYR A 6 -5.721 3.466 -2.890 1.00 74.25 H new ATOM 0 HA TYR A 6 -4.749 3.767 -0.321 1.00 62.41 H new ATOM 0 HB2 TYR A 6 -6.269 1.357 -1.375 1.00 72.15 H new ATOM 0 HB3 TYR A 6 -6.286 1.989 0.260 1.00 72.15 H new ATOM 0 HD1 TYR A 6 -7.376 4.241 0.696 1.00 13.23 H new ATOM 0 HD2 TYR A 6 -7.734 2.248 -3.053 1.00 71.12 H new ATOM 0 HE1 TYR A 6 -9.311 5.646 0.136 1.00 21.13 H new ATOM 0 HE2 TYR A 6 -9.667 3.654 -3.617 1.00 45.13 H new ATOM 0 HH TYR A 6 -11.021 5.277 -2.979 1.00 25.03 H new ATOM 88 N THR A 7 -3.007 2.107 0.249 1.00 41.31 N ATOM 89 CA THR A 7 -1.893 1.217 0.552 1.00 53.24 C ATOM 90 C THR A 7 -2.382 -0.074 1.198 1.00 65.22 C ATOM 91 O THR A 7 -3.139 -0.047 2.168 1.00 22.24 O ATOM 92 CB THR A 7 -0.873 1.892 1.487 1.00 1.34 C ATOM 93 OG1 THR A 7 -1.428 2.029 2.800 1.00 22.13 O ATOM 94 CG2 THR A 7 -0.473 3.260 0.955 1.00 11.24 C ATOM 0 H THR A 7 -3.163 2.839 0.943 1.00 41.31 H new ATOM 0 HA THR A 7 -1.407 0.985 -0.395 1.00 53.24 H new ATOM 0 HB THR A 7 0.016 1.263 1.532 1.00 1.34 H new ATOM 0 HG1 THR A 7 -2.185 1.415 2.901 1.00 22.13 H new ATOM 0 HG21 THR A 7 0.248 3.717 1.632 1.00 11.24 H new ATOM 0 HG22 THR A 7 -0.024 3.149 -0.032 1.00 11.24 H new ATOM 0 HG23 THR A 7 -1.356 3.895 0.883 1.00 11.24 H new ATOM 102 N CYS A 8 -1.943 -1.205 0.654 1.00 12.23 N ATOM 103 CA CYS A 8 -2.335 -2.508 1.178 1.00 51.22 C ATOM 104 C CYS A 8 -1.164 -3.184 1.885 1.00 34.32 C ATOM 105 O CYS A 8 -0.015 -2.769 1.741 1.00 44.22 O ATOM 106 CB CYS A 8 -2.847 -3.402 0.047 1.00 55.11 C ATOM 107 SG CYS A 8 -4.103 -4.614 0.569 1.00 61.54 S ATOM 0 H CYS A 8 -1.316 -1.245 -0.149 1.00 12.23 H new ATOM 0 HA CYS A 8 -3.135 -2.355 1.902 1.00 51.22 H new ATOM 0 HB2 CYS A 8 -3.268 -2.773 -0.737 1.00 55.11 H new ATOM 0 HB3 CYS A 8 -2.003 -3.935 -0.391 1.00 55.11 H new ATOM 0 HG CYS A 8 -4.135 -5.599 -0.279 1.00 61.54 H new ATOM 112 N ARG A 9 -1.466 -4.229 2.650 1.00 40.32 N ATOM 113 CA ARG A 9 -0.440 -4.962 3.380 1.00 24.44 C ATOM 114 C ARG A 9 0.696 -5.380 2.451 1.00 73.54 C ATOM 115 O ARG A 9 0.546 -5.426 1.229 1.00 31.34 O ATOM 116 CB ARG A 9 -1.045 -6.197 4.051 1.00 61.01 C ATOM 117 CG ARG A 9 -1.584 -5.929 5.447 1.00 72.34 C ATOM 118 CD ARG A 9 -1.696 -7.212 6.256 1.00 4.21 C ATOM 119 NE ARG A 9 -2.160 -6.961 7.618 1.00 44.20 N ATOM 120 CZ ARG A 9 -3.427 -6.710 7.928 1.00 3.21 C ATOM 121 NH1 ARG A 9 -4.351 -6.677 6.978 1.00 31.03 N ATOM 122 NH2 ARG A 9 -3.771 -6.491 9.191 1.00 72.42 N ATOM 0 H ARG A 9 -2.413 -4.586 2.780 1.00 40.32 H new ATOM 0 HA ARG A 9 -0.034 -4.302 4.147 1.00 24.44 H new ATOM 0 HB2 ARG A 9 -1.852 -6.581 3.427 1.00 61.01 H new ATOM 0 HB3 ARG A 9 -0.287 -6.978 4.107 1.00 61.01 H new ATOM 0 HG2 ARG A 9 -0.928 -5.228 5.963 1.00 72.34 H new ATOM 0 HG3 ARG A 9 -2.563 -5.456 5.376 1.00 72.34 H new ATOM 0 HD2 ARG A 9 -2.384 -7.895 5.759 1.00 4.21 H new ATOM 0 HD3 ARG A 9 -0.725 -7.706 6.289 1.00 4.21 H new ATOM 0 HE ARG A 9 -1.474 -6.979 8.372 1.00 44.20 H new ATOM 0 HH11 ARG A 9 -4.090 -6.845 6.006 1.00 31.03 H new ATOM 0 HH12 ARG A 9 -5.323 -6.484 7.219 1.00 31.03 H new ATOM 0 HH21 ARG A 9 -3.062 -6.515 9.924 1.00 72.42 H new ATOM 0 HH22 ARG A 9 -4.744 -6.298 9.428 1.00 72.42 H new ATOM 136 N PRO A 10 1.859 -5.693 3.040 1.00 3.42 N ATOM 137 CA PRO A 10 3.043 -6.112 2.284 1.00 74.35 C ATOM 138 C PRO A 10 2.874 -7.495 1.663 1.00 14.02 C ATOM 139 O PRO A 10 3.147 -7.693 0.480 1.00 5.03 O ATOM 140 CB PRO A 10 4.150 -6.132 3.340 1.00 45.23 C ATOM 141 CG PRO A 10 3.439 -6.348 4.631 1.00 43.13 C ATOM 142 CD PRO A 10 2.109 -5.660 4.491 1.00 23.20 C ATOM 0 HA PRO A 10 3.248 -5.446 1.445 1.00 74.35 H new ATOM 0 HB2 PRO A 10 4.868 -6.929 3.146 1.00 45.23 H new ATOM 0 HB3 PRO A 10 4.707 -5.195 3.347 1.00 45.23 H new ATOM 0 HG2 PRO A 10 3.309 -7.411 4.832 1.00 43.13 H new ATOM 0 HG3 PRO A 10 4.007 -5.933 5.464 1.00 43.13 H new ATOM 0 HD2 PRO A 10 1.327 -6.180 5.045 1.00 23.20 H new ATOM 0 HD3 PRO A 10 2.143 -4.639 4.870 1.00 23.20 H new ATOM 150 N GLY A 11 2.420 -8.449 2.470 1.00 30.42 N ATOM 151 CA GLY A 11 2.222 -9.802 1.982 1.00 41.41 C ATOM 152 C GLY A 11 1.068 -9.902 1.004 1.00 43.20 C ATOM 153 O GLY A 11 1.135 -10.653 0.031 1.00 1.32 O ATOM 0 H GLY A 11 2.186 -8.309 3.453 1.00 30.42 H new ATOM 0 HA2 GLY A 11 3.135 -10.148 1.498 1.00 41.41 H new ATOM 0 HA3 GLY A 11 2.037 -10.466 2.826 1.00 41.41 H new ATOM 157 N GLN A 12 0.007 -9.145 1.263 1.00 3.53 N ATOM 158 CA GLN A 12 -1.167 -9.154 0.399 1.00 50.10 C ATOM 159 C GLN A 12 -1.026 -8.130 -0.722 1.00 42.42 C ATOM 160 O GLN A 12 -0.446 -7.060 -0.532 1.00 13.24 O ATOM 161 CB GLN A 12 -2.429 -8.865 1.214 1.00 3.21 C ATOM 162 CG GLN A 12 -2.866 -10.027 2.092 1.00 44.43 C ATOM 163 CD GLN A 12 -3.699 -11.045 1.339 1.00 24.42 C ATOM 164 OE1 GLN A 12 -4.266 -10.746 0.288 1.00 21.01 O ATOM 165 NE2 GLN A 12 -3.777 -12.258 1.874 1.00 24.23 N ATOM 0 H GLN A 12 -0.064 -8.518 2.064 1.00 3.53 H new ATOM 0 HA GLN A 12 -1.250 -10.145 -0.047 1.00 50.10 H new ATOM 0 HB2 GLN A 12 -2.254 -7.992 1.842 1.00 3.21 H new ATOM 0 HB3 GLN A 12 -3.241 -8.610 0.533 1.00 3.21 H new ATOM 0 HG2 GLN A 12 -1.984 -10.518 2.504 1.00 44.43 H new ATOM 0 HG3 GLN A 12 -3.441 -9.644 2.935 1.00 44.43 H new ATOM 0 HE21 GLN A 12 -3.291 -12.463 2.747 1.00 24.23 H new ATOM 0 HE22 GLN A 12 -4.323 -12.985 1.412 1.00 24.23 H new ATOM 174 N THR A 13 -1.559 -8.464 -1.893 1.00 52.12 N ATOM 175 CA THR A 13 -1.491 -7.574 -3.046 1.00 35.43 C ATOM 176 C THR A 13 -2.368 -6.344 -2.843 1.00 2.34 C ATOM 177 O THR A 13 -3.297 -6.357 -2.034 1.00 43.23 O ATOM 178 CB THR A 13 -1.927 -8.293 -4.337 1.00 21.24 C ATOM 179 OG1 THR A 13 -1.441 -9.640 -4.335 1.00 32.32 O ATOM 180 CG2 THR A 13 -1.406 -7.563 -5.565 1.00 1.51 C ATOM 0 H THR A 13 -2.043 -9.345 -2.068 1.00 52.12 H new ATOM 0 HA THR A 13 -0.451 -7.264 -3.145 1.00 35.43 H new ATOM 0 HB THR A 13 -3.016 -8.300 -4.373 1.00 21.24 H new ATOM 0 HG1 THR A 13 -1.724 -10.091 -5.158 1.00 32.32 H new ATOM 0 HG21 THR A 13 -1.726 -8.089 -6.464 1.00 1.51 H new ATOM 0 HG22 THR A 13 -1.801 -6.547 -5.579 1.00 1.51 H new ATOM 0 HG23 THR A 13 -0.317 -7.529 -5.533 1.00 1.51 H new ATOM 188 N CYS A 14 -2.067 -5.281 -3.581 1.00 54.24 N ATOM 189 CA CYS A 14 -2.828 -4.041 -3.483 1.00 41.10 C ATOM 190 C CYS A 14 -3.576 -3.757 -4.783 1.00 5.23 C ATOM 191 O CYS A 14 -2.970 -3.654 -5.849 1.00 52.11 O ATOM 192 CB CYS A 14 -1.898 -2.873 -3.151 1.00 44.51 C ATOM 193 SG CYS A 14 -0.472 -2.715 -4.274 1.00 23.21 S ATOM 0 H CYS A 14 -1.301 -5.253 -4.254 1.00 54.24 H new ATOM 0 HA CYS A 14 -3.558 -4.154 -2.682 1.00 41.10 H new ATOM 0 HB2 CYS A 14 -2.472 -1.947 -3.177 1.00 44.51 H new ATOM 0 HB3 CYS A 14 -1.532 -2.992 -2.131 1.00 44.51 H new ATOM 0 HG CYS A 14 -0.833 -3.036 -5.481 1.00 23.21 H new ATOM 198 N ALA A 15 -4.895 -3.631 -4.684 1.00 61.04 N ATOM 199 CA ALA A 15 -5.725 -3.357 -5.851 1.00 10.43 C ATOM 200 C ALA A 15 -6.264 -1.930 -5.818 1.00 21.43 C ATOM 201 O ALA A 15 -6.301 -1.295 -4.764 1.00 32.22 O ATOM 202 CB ALA A 15 -6.871 -4.354 -5.929 1.00 71.23 C ATOM 0 H ALA A 15 -5.412 -3.714 -3.809 1.00 61.04 H new ATOM 0 HA ALA A 15 -5.104 -3.463 -6.741 1.00 10.43 H new ATOM 0 HB1 ALA A 15 -7.483 -4.138 -6.805 1.00 71.23 H new ATOM 0 HB2 ALA A 15 -6.470 -5.364 -6.007 1.00 71.23 H new ATOM 0 HB3 ALA A 15 -7.483 -4.276 -5.031 1.00 71.23 H new ATOM 208 N ARG A 16 -6.680 -1.433 -6.978 1.00 4.12 N ATOM 209 CA ARG A 16 -7.215 -0.081 -7.081 1.00 44.44 C ATOM 210 C ARG A 16 -8.578 -0.086 -7.766 1.00 33.40 C ATOM 211 O ARG A 16 -8.831 -0.891 -8.662 1.00 12.14 O ATOM 212 CB ARG A 16 -6.247 0.816 -7.856 1.00 62.42 C ATOM 213 CG ARG A 16 -4.796 0.656 -7.431 1.00 52.42 C ATOM 214 CD ARG A 16 -4.094 -0.423 -8.240 1.00 41.23 C ATOM 215 NE ARG A 16 -2.668 -0.148 -8.397 1.00 71.51 N ATOM 216 CZ ARG A 16 -1.885 -0.794 -9.254 1.00 74.34 C ATOM 217 NH1 ARG A 16 -2.388 -1.746 -10.028 1.00 61.43 N ATOM 218 NH2 ARG A 16 -0.597 -0.488 -9.339 1.00 52.43 N ATOM 0 H ARG A 16 -6.657 -1.946 -7.859 1.00 4.12 H new ATOM 0 HA ARG A 16 -7.336 0.312 -6.072 1.00 44.44 H new ATOM 0 HB2 ARG A 16 -6.332 0.594 -8.920 1.00 62.42 H new ATOM 0 HB3 ARG A 16 -6.543 1.856 -7.723 1.00 62.42 H new ATOM 0 HG2 ARG A 16 -4.273 1.604 -7.556 1.00 52.42 H new ATOM 0 HG3 ARG A 16 -4.752 0.404 -6.371 1.00 52.42 H new ATOM 0 HD2 ARG A 16 -4.225 -1.387 -7.749 1.00 41.23 H new ATOM 0 HD3 ARG A 16 -4.559 -0.500 -9.223 1.00 41.23 H new ATOM 0 HE ARG A 16 -2.251 0.580 -7.817 1.00 71.51 H new ATOM 0 HH11 ARG A 16 -3.378 -1.984 -9.966 1.00 61.43 H new ATOM 0 HH12 ARG A 16 -1.785 -2.241 -10.685 1.00 61.43 H new ATOM 0 HH21 ARG A 16 -0.207 0.244 -8.746 1.00 52.43 H new ATOM 0 HH22 ARG A 16 0.003 -0.985 -9.997 1.00 52.43 H new ATOM 232 N GLY A 17 -9.454 0.817 -7.337 1.00 12.22 N ATOM 233 CA GLY A 17 -10.781 0.899 -7.919 1.00 33.35 C ATOM 234 C GLY A 17 -11.495 -0.438 -7.923 1.00 72.44 C ATOM 235 O GLY A 17 -11.588 -1.097 -8.960 1.00 73.31 O ATOM 0 H GLY A 17 -9.268 1.494 -6.597 1.00 12.22 H new ATOM 0 HA2 GLY A 17 -11.375 1.623 -7.361 1.00 33.35 H new ATOM 0 HA3 GLY A 17 -10.704 1.270 -8.941 1.00 33.35 H new ATOM 239 N LEU A 18 -12.000 -0.842 -6.763 1.00 25.23 N ATOM 240 CA LEU A 18 -12.708 -2.111 -6.636 1.00 62.22 C ATOM 241 C LEU A 18 -14.030 -1.926 -5.899 1.00 53.33 C ATOM 242 O LEU A 18 -14.115 -2.143 -4.690 1.00 51.40 O ATOM 243 CB LEU A 18 -11.839 -3.132 -5.899 1.00 2.41 C ATOM 244 CG LEU A 18 -10.884 -3.952 -6.767 1.00 73.20 C ATOM 245 CD1 LEU A 18 -10.038 -4.876 -5.904 1.00 53.52 C ATOM 246 CD2 LEU A 18 -11.660 -4.751 -7.804 1.00 41.24 C ATOM 0 H LEU A 18 -11.932 -0.309 -5.896 1.00 25.23 H new ATOM 0 HA LEU A 18 -12.921 -2.481 -7.639 1.00 62.22 H new ATOM 0 HB2 LEU A 18 -11.252 -2.604 -5.147 1.00 2.41 H new ATOM 0 HB3 LEU A 18 -12.495 -3.820 -5.366 1.00 2.41 H new ATOM 0 HG LEU A 18 -10.218 -3.265 -7.289 1.00 73.20 H new ATOM 0 HD11 LEU A 18 -9.365 -5.452 -6.539 1.00 53.52 H new ATOM 0 HD12 LEU A 18 -9.454 -4.283 -5.200 1.00 53.52 H new ATOM 0 HD13 LEU A 18 -10.688 -5.556 -5.354 1.00 53.52 H new ATOM 0 HD21 LEU A 18 -10.965 -5.329 -8.413 1.00 41.24 H new ATOM 0 HD22 LEU A 18 -12.350 -5.428 -7.300 1.00 41.24 H new ATOM 0 HD23 LEU A 18 -12.222 -4.069 -8.443 1.00 41.24 H new ATOM 258 N HIS A 19 -15.061 -1.525 -6.636 1.00 55.23 N ATOM 259 CA HIS A 19 -16.381 -1.313 -6.053 1.00 55.10 C ATOM 260 C HIS A 19 -16.302 -0.369 -4.857 1.00 42.22 C ATOM 261 O HIS A 19 -16.975 -0.572 -3.848 1.00 1.44 O ATOM 262 CB HIS A 19 -16.993 -2.647 -5.625 1.00 31.05 C ATOM 263 CG HIS A 19 -16.904 -3.711 -6.674 1.00 74.45 C ATOM 264 ND1 HIS A 19 -17.791 -3.807 -7.726 1.00 52.01 N ATOM 265 CD2 HIS A 19 -16.026 -4.729 -6.832 1.00 5.32 C ATOM 266 CE1 HIS A 19 -17.463 -4.838 -8.484 1.00 22.12 C ATOM 267 NE2 HIS A 19 -16.394 -5.414 -7.963 1.00 73.11 N ATOM 0 H HIS A 19 -15.008 -1.340 -7.638 1.00 55.23 H new ATOM 0 HA HIS A 19 -17.017 -0.857 -6.812 1.00 55.10 H new ATOM 0 HB2 HIS A 19 -16.490 -2.995 -4.723 1.00 31.05 H new ATOM 0 HB3 HIS A 19 -18.040 -2.490 -5.366 1.00 31.05 H new ATOM 0 HD2 HIS A 19 -15.191 -4.960 -6.187 1.00 5.32 H new ATOM 0 HE1 HIS A 19 -17.980 -5.156 -9.377 1.00 22.12 H new ATOM 0 HE2 HIS A 19 -15.919 -6.234 -8.340 1.00 73.11 H new