USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 120 hydrogens (2 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 CYS N :NH3+ -104:sc= 0.0724 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -0.123 K(o=-0.12,f=-1.5) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -7.396 0.245 1.302 1.00 0.00 N ATOM 2 CA CYS A 1 -6.260 1.061 1.771 1.00 0.00 C ATOM 3 C CYS A 1 -6.386 2.515 1.324 1.00 0.00 C ATOM 4 O CYS A 1 -7.182 2.827 0.439 1.00 0.00 O ATOM 5 CB CYS A 1 -4.921 0.471 1.313 1.00 0.00 C ATOM 6 SG CYS A 1 -4.513 -1.103 2.102 1.00 0.00 S ATOM 0 H1 CYS A 1 -8.045 0.066 2.094 1.00 0.00 H new ATOM 0 H2 CYS A 1 -7.901 0.754 0.548 1.00 0.00 H new ATOM 0 H3 CYS A 1 -7.043 -0.661 0.932 1.00 0.00 H new ATOM 0 HA CYS A 1 -6.285 1.043 2.861 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.947 0.330 0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.127 1.188 1.522 1.00 0.00 H new ATOM 13 N ARG A 2 -5.590 3.396 1.944 1.00 0.00 N ATOM 14 CA ARG A 2 -5.521 4.807 1.601 1.00 0.00 C ATOM 15 C ARG A 2 -4.997 4.933 0.167 1.00 0.00 C ATOM 16 O ARG A 2 -3.804 4.759 -0.085 1.00 0.00 O ATOM 17 CB ARG A 2 -4.649 5.534 2.632 1.00 0.00 C ATOM 18 CG ARG A 2 -4.763 7.054 2.489 1.00 0.00 C ATOM 19 CD ARG A 2 -3.958 7.740 3.596 1.00 0.00 C ATOM 20 NE ARG A 2 -3.959 9.201 3.443 1.00 0.00 N ATOM 21 CZ ARG A 2 -4.973 10.019 3.767 1.00 0.00 C ATOM 22 NH1 ARG A 2 -6.129 9.534 4.243 1.00 0.00 N ATOM 23 NH2 ARG A 2 -4.827 11.341 3.616 1.00 0.00 N ATOM 0 H ARG A 2 -4.969 3.135 2.710 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.503 5.278 1.633 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.949 5.238 3.637 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.609 5.233 2.508 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.394 7.365 1.512 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.809 7.357 2.546 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.376 7.476 4.567 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.932 7.373 3.580 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.118 9.630 3.058 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.249 8.528 4.364 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.889 10.171 4.484 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.950 11.720 3.257 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.592 11.970 3.860 1.00 0.00 H new ATOM 37 N ALA A 3 -5.921 5.186 -0.768 1.00 0.00 N ATOM 38 CA ALA A 3 -5.685 5.120 -2.200 1.00 0.00 C ATOM 39 C ALA A 3 -4.726 6.210 -2.681 1.00 0.00 C ATOM 40 O ALA A 3 -5.129 7.348 -2.913 1.00 0.00 O ATOM 41 CB ALA A 3 -7.026 5.160 -2.937 1.00 0.00 C ATOM 0 H ALA A 3 -6.878 5.449 -0.534 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.190 4.176 -2.428 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.852 5.111 -4.012 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.636 4.311 -2.629 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.546 6.087 -2.696 1.00 0.00 H new ATOM 47 N GLY A 4 -3.455 5.828 -2.840 1.00 0.00 N ATOM 48 CA GLY A 4 -2.370 6.650 -3.344 1.00 0.00 C ATOM 49 C GLY A 4 -1.186 6.507 -2.393 1.00 0.00 C ATOM 50 O GLY A 4 -0.223 5.824 -2.732 1.00 0.00 O ATOM 0 H GLY A 4 -3.147 4.884 -2.605 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.090 6.336 -4.350 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.681 7.692 -3.410 1.00 0.00 H new ATOM 54 N PRO A 5 -1.263 7.106 -1.194 1.00 0.00 N ATOM 55 CA PRO A 5 -0.266 6.978 -0.140 1.00 0.00 C ATOM 56 C PRO A 5 0.140 5.534 0.173 1.00 0.00 C ATOM 57 O PRO A 5 1.321 5.287 0.406 1.00 0.00 O ATOM 58 CB PRO A 5 -0.878 7.663 1.084 1.00 0.00 C ATOM 59 CG PRO A 5 -1.749 8.742 0.450 1.00 0.00 C ATOM 60 CD PRO A 5 -2.306 8.031 -0.781 1.00 0.00 C ATOM 0 HA PRO A 5 0.667 7.441 -0.459 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.464 6.970 1.688 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.115 8.087 1.737 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.541 9.072 1.122 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.170 9.626 0.182 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.230 7.503 -0.546 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.538 8.742 -1.574 1.00 0.00 H new ATOM 68 N LEU A 6 -0.825 4.601 0.200 1.00 0.00 N ATOM 69 CA LEU A 6 -0.605 3.209 0.590 1.00 0.00 C ATOM 70 C LEU A 6 -1.110 2.201 -0.449 1.00 0.00 C ATOM 71 O LEU A 6 -1.024 1.002 -0.192 1.00 0.00 O ATOM 72 CB LEU A 6 -1.302 2.933 1.933 1.00 0.00 C ATOM 73 CG LEU A 6 -0.796 3.775 3.114 1.00 0.00 C ATOM 74 CD1 LEU A 6 -1.650 3.457 4.347 1.00 0.00 C ATOM 75 CD2 LEU A 6 0.671 3.469 3.435 1.00 0.00 C ATOM 0 H LEU A 6 -1.793 4.801 -0.053 1.00 0.00 H new ATOM 0 HA LEU A 6 0.474 3.076 0.672 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.371 3.109 1.813 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.178 1.878 2.179 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.874 4.828 2.844 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.301 4.048 5.194 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.692 3.699 4.140 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.564 2.397 4.585 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.995 4.083 4.275 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.775 2.415 3.694 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.288 3.691 2.564 1.00 0.00 H new ATOM 87 N GLN A 7 -1.628 2.643 -1.604 1.00 0.00 N ATOM 88 CA GLN A 7 -2.149 1.729 -2.619 1.00 0.00 C ATOM 89 C GLN A 7 -1.055 0.752 -3.055 1.00 0.00 C ATOM 90 O GLN A 7 -1.217 -0.459 -2.927 1.00 0.00 O ATOM 91 CB GLN A 7 -2.701 2.522 -3.813 1.00 0.00 C ATOM 92 CG GLN A 7 -3.380 1.633 -4.863 1.00 0.00 C ATOM 93 CD GLN A 7 -4.580 0.881 -4.290 1.00 0.00 C ATOM 94 OE1 GLN A 7 -4.556 -0.342 -4.178 1.00 0.00 O ATOM 95 NE2 GLN A 7 -5.635 1.611 -3.921 1.00 0.00 N ATOM 0 H GLN A 7 -1.695 3.629 -1.854 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.969 1.150 -2.195 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -3.418 3.260 -3.452 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.887 3.073 -4.284 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.705 2.248 -5.702 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.657 0.917 -5.254 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.617 2.625 -4.030 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.459 1.155 -3.530 1.00 0.00 H new ATOM 104 N TRP A 8 0.067 1.303 -3.532 1.00 0.00 N ATOM 105 CA TRP A 8 1.260 0.568 -3.930 1.00 0.00 C ATOM 106 C TRP A 8 1.695 -0.423 -2.850 1.00 0.00 C ATOM 107 O TRP A 8 2.032 -1.563 -3.156 1.00 0.00 O ATOM 108 CB TRP A 8 2.392 1.564 -4.222 1.00 0.00 C ATOM 109 CG TRP A 8 2.893 2.338 -3.037 1.00 0.00 C ATOM 110 CD1 TRP A 8 2.306 3.436 -2.515 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.014 2.034 -2.151 1.00 0.00 C ATOM 112 NE1 TRP A 8 2.980 3.841 -1.385 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.048 3.012 -1.115 1.00 0.00 C ATOM 114 CE3 TRP A 8 4.977 1.002 -2.084 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.004 2.987 -0.089 1.00 0.00 C ATOM 116 CZ3 TRP A 8 5.965 0.990 -1.082 1.00 0.00 C ATOM 117 CH2 TRP A 8 5.982 1.982 -0.088 1.00 0.00 C ATOM 0 H TRP A 8 0.167 2.311 -3.654 1.00 0.00 H new ATOM 0 HA TRP A 8 1.030 -0.006 -4.828 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.229 1.019 -4.658 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.045 2.271 -4.976 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.435 3.925 -2.924 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.722 4.650 -0.820 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.954 0.208 -2.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.987 3.733 0.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.715 0.213 -1.077 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.746 1.971 0.675 1.00 0.00 H new ATOM 128 N LEU A 9 1.697 0.030 -1.591 1.00 0.00 N ATOM 129 CA LEU A 9 2.211 -0.709 -0.454 1.00 0.00 C ATOM 130 C LEU A 9 1.330 -1.936 -0.223 1.00 0.00 C ATOM 131 O LEU A 9 1.829 -3.058 -0.166 1.00 0.00 O ATOM 132 CB LEU A 9 2.277 0.236 0.761 1.00 0.00 C ATOM 133 CG LEU A 9 3.447 -0.075 1.705 1.00 0.00 C ATOM 134 CD1 LEU A 9 3.621 1.057 2.721 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.225 -1.381 2.463 1.00 0.00 C ATOM 0 H LEU A 9 1.329 0.947 -1.338 1.00 0.00 H new ATOM 0 HA LEU A 9 3.223 -1.074 -0.631 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.365 1.264 0.409 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.342 0.169 1.317 1.00 0.00 H new ATOM 0 HG LEU A 9 4.342 -0.172 1.090 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.454 0.825 3.385 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.825 1.990 2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.708 1.163 3.307 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.073 -1.568 3.121 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.314 -1.307 3.057 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.129 -2.202 1.753 1.00 0.00 H new ATOM 147 N CYS A 10 0.013 -1.725 -0.142 1.00 0.00 N ATOM 148 CA CYS A 10 -0.945 -2.795 0.063 1.00 0.00 C ATOM 149 C CYS A 10 -0.897 -3.807 -1.077 1.00 0.00 C ATOM 150 O CYS A 10 -0.784 -4.999 -0.814 1.00 0.00 O ATOM 151 CB CYS A 10 -2.349 -2.228 0.275 1.00 0.00 C ATOM 152 SG CYS A 10 -2.498 -1.282 1.811 1.00 0.00 S ATOM 0 H CYS A 10 -0.412 -0.801 -0.218 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.671 -3.333 0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.608 -1.587 -0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.069 -3.047 0.286 1.00 0.00 H new ATOM 157 N GLU A 11 -0.949 -3.345 -2.332 1.00 0.00 N ATOM 158 CA GLU A 11 -0.859 -4.216 -3.498 1.00 0.00 C ATOM 159 C GLU A 11 0.406 -5.078 -3.448 1.00 0.00 C ATOM 160 O GLU A 11 0.327 -6.296 -3.595 1.00 0.00 O ATOM 161 CB GLU A 11 -0.890 -3.379 -4.785 1.00 0.00 C ATOM 162 CG GLU A 11 -2.258 -2.733 -5.034 1.00 0.00 C ATOM 163 CD GLU A 11 -3.329 -3.768 -5.367 1.00 0.00 C ATOM 164 OE1 GLU A 11 -3.230 -4.356 -6.465 1.00 0.00 O ATOM 165 OE2 GLU A 11 -4.227 -3.954 -4.517 1.00 0.00 O ATOM 0 H GLU A 11 -1.055 -2.357 -2.562 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.719 -4.886 -3.491 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.130 -2.600 -4.726 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.632 -4.013 -5.633 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.560 -2.171 -4.150 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.177 -2.019 -5.853 1.00 0.00 H new ATOM 172 N LYS A 12 1.567 -4.445 -3.251 1.00 0.00 N ATOM 173 CA LYS A 12 2.861 -5.101 -3.350 1.00 0.00 C ATOM 174 C LYS A 12 3.081 -6.105 -2.216 1.00 0.00 C ATOM 175 O LYS A 12 3.403 -7.263 -2.480 1.00 0.00 O ATOM 176 CB LYS A 12 3.961 -4.033 -3.399 1.00 0.00 C ATOM 177 CG LYS A 12 5.342 -4.645 -3.675 1.00 0.00 C ATOM 178 CD LYS A 12 6.361 -3.579 -4.101 1.00 0.00 C ATOM 179 CE LYS A 12 6.715 -2.622 -2.959 1.00 0.00 C ATOM 180 NZ LYS A 12 7.591 -1.534 -3.423 1.00 0.00 N ATOM 0 H LYS A 12 1.628 -3.454 -3.017 1.00 0.00 H new ATOM 0 HA LYS A 12 2.895 -5.683 -4.271 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.725 -3.304 -4.175 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.986 -3.494 -2.452 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.700 -5.153 -2.780 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.256 -5.399 -4.457 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.268 -4.068 -4.456 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.958 -3.009 -4.938 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.802 -2.202 -2.538 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.210 -3.174 -2.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.813 -0.903 -2.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.472 -1.936 -3.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.108 -0.993 -4.169 1.00 0.00 H new ATOM 194 N TYR A 13 2.927 -5.664 -0.962 1.00 0.00 N ATOM 195 CA TYR A 13 3.291 -6.448 0.211 1.00 0.00 C ATOM 196 C TYR A 13 2.134 -7.319 0.702 1.00 0.00 C ATOM 197 O TYR A 13 2.353 -8.487 1.017 1.00 0.00 O ATOM 198 CB TYR A 13 3.761 -5.523 1.341 1.00 0.00 C ATOM 199 CG TYR A 13 5.121 -4.881 1.130 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.227 -3.634 0.489 1.00 0.00 C ATOM 201 CD2 TYR A 13 6.272 -5.484 1.669 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.461 -2.964 0.443 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.520 -4.844 1.563 1.00 0.00 C ATOM 204 CZ TYR A 13 7.612 -3.578 0.963 1.00 0.00 C ATOM 205 OH TYR A 13 8.819 -2.948 0.883 1.00 0.00 O ATOM 0 H TYR A 13 2.543 -4.746 -0.737 1.00 0.00 H new ATOM 0 HA TYR A 13 4.104 -7.112 -0.082 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.021 -4.733 1.473 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.787 -6.094 2.269 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.356 -3.189 0.030 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.197 -6.440 2.165 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.524 -1.977 0.008 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.408 -5.327 1.943 1.00 0.00 H new ATOM 0 HH TYR A 13 9.509 -3.511 1.292 1.00 0.00 H new ATOM 215 N PHE A 14 0.918 -6.766 0.796 1.00 0.00 N ATOM 216 CA PHE A 14 -0.188 -7.449 1.460 1.00 0.00 C ATOM 217 C PHE A 14 -0.942 -8.325 0.458 1.00 0.00 C ATOM 218 O PHE A 14 -1.280 -9.464 0.773 1.00 0.00 O ATOM 219 CB PHE A 14 -1.122 -6.443 2.153 1.00 0.00 C ATOM 220 CG PHE A 14 -0.482 -5.397 3.059 1.00 0.00 C ATOM 221 CD1 PHE A 14 0.827 -5.545 3.566 1.00 0.00 C ATOM 222 CD2 PHE A 14 -1.214 -4.237 3.381 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.440 -4.487 4.260 1.00 0.00 C ATOM 224 CE2 PHE A 14 -0.607 -3.189 4.096 1.00 0.00 C ATOM 225 CZ PHE A 14 0.731 -3.300 4.505 1.00 0.00 C ATOM 0 H PHE A 14 0.680 -5.848 0.420 1.00 0.00 H new ATOM 0 HA PHE A 14 0.216 -8.097 2.238 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.685 -5.920 1.380 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.842 -7.006 2.746 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.359 -6.473 3.420 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.247 -4.152 3.077 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.458 -4.587 4.605 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.171 -2.298 4.330 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.214 -2.475 5.007 1.00 0.00 H new ATOM 235 N GLY A 15 -1.171 -7.812 -0.757 1.00 0.00 N ATOM 236 CA GLY A 15 -1.698 -8.585 -1.867 1.00 0.00 C ATOM 237 C GLY A 15 -0.642 -9.578 -2.350 1.00 0.00 C ATOM 238 O GLY A 15 -0.873 -10.784 -2.346 1.00 0.00 O ATOM 0 H GLY A 15 -0.990 -6.836 -0.990 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.597 -9.118 -1.557 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.986 -7.920 -2.682 1.00 0.00 H new HETATM 242 N NH2 A 16 0.525 -9.074 -2.758 1.00 0.00 N TER 245 NH2 A 16