USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CYS SG : rot 34:sc= 0.194 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0275 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 -7.371 7.662 4.346 1.00 0.00 N ATOM 22 CA CYS A 2 -7.064 6.354 3.714 1.00 0.00 C ATOM 23 C CYS A 2 -8.187 5.314 3.997 1.00 0.00 C ATOM 24 O CYS A 2 -8.492 5.085 5.174 1.00 0.00 O ATOM 25 CB CYS A 2 -5.691 5.852 4.190 1.00 0.00 C ATOM 26 SG CYS A 2 -5.440 4.069 4.087 1.00 0.00 S ATOM 0 HA CYS A 2 -7.023 6.488 2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.918 6.345 3.600 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.549 6.163 5.225 1.00 0.00 H new ATOM 31 N PRO A 3 -8.779 4.620 2.980 1.00 0.00 N ATOM 32 CA PRO A 3 -9.756 3.524 3.202 1.00 0.00 C ATOM 33 C PRO A 3 -9.143 2.268 3.919 1.00 0.00 C ATOM 34 O PRO A 3 -8.086 1.817 3.465 1.00 0.00 O ATOM 35 CB PRO A 3 -10.241 3.182 1.775 1.00 0.00 C ATOM 36 CG PRO A 3 -9.852 4.379 0.903 1.00 0.00 C ATOM 37 CD PRO A 3 -8.580 4.922 1.550 1.00 0.00 C ATOM 0 HA PRO A 3 -10.557 3.832 3.874 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.774 2.266 1.412 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.319 3.019 1.757 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -9.675 4.078 -0.130 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.641 5.131 0.885 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.688 4.436 1.155 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.464 5.992 1.376 1.00 0.00 H new ATOM 45 N PRO A 4 -9.743 1.660 4.983 1.00 0.00 N ATOM 46 CA PRO A 4 -9.243 0.393 5.598 1.00 0.00 C ATOM 47 C PRO A 4 -9.011 -0.859 4.696 1.00 0.00 C ATOM 48 O PRO A 4 -8.092 -1.636 4.971 1.00 0.00 O ATOM 49 CB PRO A 4 -10.276 0.115 6.707 1.00 0.00 C ATOM 50 CG PRO A 4 -10.860 1.482 7.059 1.00 0.00 C ATOM 51 CD PRO A 4 -10.879 2.237 5.729 1.00 0.00 C ATOM 0 HA PRO A 4 -8.215 0.555 5.922 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.052 -0.568 6.361 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.807 -0.349 7.575 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.862 1.391 7.479 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.249 1.997 7.800 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.821 2.092 5.200 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.758 3.310 5.876 1.00 0.00 H new ATOM 59 N VAL A 5 -9.806 -1.034 3.620 1.00 0.00 N ATOM 60 CA VAL A 5 -9.544 -2.054 2.556 1.00 0.00 C ATOM 61 C VAL A 5 -8.246 -1.744 1.740 1.00 0.00 C ATOM 62 O VAL A 5 -7.431 -2.652 1.572 1.00 0.00 O ATOM 63 CB VAL A 5 -10.810 -2.344 1.695 1.00 0.00 C ATOM 64 CG1 VAL A 5 -10.599 -3.382 0.564 1.00 0.00 C ATOM 65 CG2 VAL A 5 -12.055 -2.782 2.510 1.00 0.00 C ATOM 0 H VAL A 5 -10.647 -0.480 3.455 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.329 -3.000 3.052 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.996 -1.366 1.251 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.532 -3.520 0.018 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.829 -3.024 -0.119 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.287 -4.333 0.996 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -12.889 -2.963 1.832 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.828 -3.697 3.058 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -12.324 -1.995 3.214 1.00 0.00 H new ATOM 75 N CYS A 6 -8.031 -0.494 1.278 1.00 0.00 N ATOM 76 CA CYS A 6 -6.732 -0.058 0.696 1.00 0.00 C ATOM 77 C CYS A 6 -5.453 -0.028 1.584 1.00 0.00 C ATOM 78 O CYS A 6 -4.350 0.043 1.034 1.00 0.00 O ATOM 79 CB CYS A 6 -6.919 1.298 0.026 1.00 0.00 C ATOM 80 SG CYS A 6 -7.702 1.059 -1.575 1.00 0.00 S ATOM 0 H CYS A 6 -8.741 0.238 1.295 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.502 -0.871 0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.533 1.945 0.652 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.956 1.793 -0.096 1.00 0.00 H new ATOM 85 N VAL A 7 -5.565 -0.154 2.916 1.00 0.00 N ATOM 86 CA VAL A 7 -4.407 -0.562 3.782 1.00 0.00 C ATOM 87 C VAL A 7 -3.841 -1.990 3.431 1.00 0.00 C ATOM 88 O VAL A 7 -2.621 -2.173 3.402 1.00 0.00 O ATOM 89 CB VAL A 7 -4.704 -0.286 5.299 1.00 0.00 C ATOM 90 CG1 VAL A 7 -3.549 -0.697 6.243 1.00 0.00 C ATOM 91 CG2 VAL A 7 -5.026 1.206 5.588 1.00 0.00 C ATOM 0 H VAL A 7 -6.430 0.015 3.429 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.561 0.084 3.547 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.576 -0.907 5.502 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.826 -0.477 7.274 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.357 -1.765 6.139 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.650 -0.139 5.982 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.223 1.336 6.652 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.177 1.824 5.298 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.905 1.506 5.017 1.00 0.00 H new ATOM 101 N ALA A 8 -4.716 -2.957 3.111 1.00 0.00 N ATOM 102 CA ALA A 8 -4.333 -4.213 2.407 1.00 0.00 C ATOM 103 C ALA A 8 -4.093 -4.138 0.857 1.00 0.00 C ATOM 104 O ALA A 8 -3.416 -5.027 0.332 1.00 0.00 O ATOM 105 CB ALA A 8 -5.401 -5.278 2.723 1.00 0.00 C ATOM 0 H ALA A 8 -5.711 -2.900 3.329 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.343 -4.461 2.791 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.145 -6.210 2.219 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.440 -5.446 3.799 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.374 -4.932 2.374 1.00 0.00 H new ATOM 111 N GLN A 9 -4.642 -3.144 0.120 1.00 0.00 N ATOM 112 CA GLN A 9 -4.567 -3.049 -1.355 1.00 0.00 C ATOM 113 C GLN A 9 -4.547 -1.573 -1.822 1.00 0.00 C ATOM 114 O GLN A 9 -5.602 -1.036 -2.174 1.00 0.00 O ATOM 115 CB GLN A 9 -5.699 -3.839 -2.082 1.00 0.00 C ATOM 116 CG GLN A 9 -7.151 -3.730 -1.546 1.00 0.00 C ATOM 117 CD GLN A 9 -8.194 -4.352 -2.487 1.00 0.00 C ATOM 118 OE1 GLN A 9 -8.606 -3.738 -3.471 1.00 0.00 O ATOM 119 NE2 GLN A 9 -8.649 -5.565 -2.206 1.00 0.00 N ATOM 0 H GLN A 9 -5.158 -2.372 0.542 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.626 -3.521 -1.637 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.707 -3.519 -3.124 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.423 -4.893 -2.074 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.210 -4.220 -0.574 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.395 -2.679 -1.388 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -8.300 -6.064 -1.388 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -9.348 -6.000 -2.808 1.00 0.00 H new ATOM 128 N CYS A 10 -3.376 -0.905 -1.890 1.00 0.00 N ATOM 129 CA CYS A 10 -3.337 0.527 -2.299 1.00 0.00 C ATOM 130 C CYS A 10 -3.264 0.703 -3.838 1.00 0.00 C ATOM 131 O CYS A 10 -2.224 0.652 -4.498 1.00 0.00 O ATOM 132 CB CYS A 10 -2.296 1.332 -1.509 1.00 0.00 C ATOM 133 SG CYS A 10 -0.611 0.941 -1.993 1.00 0.00 S ATOM 0 H CYS A 10 -2.466 -1.314 -1.675 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.294 0.969 -2.021 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.475 2.397 -1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.420 1.134 -0.444 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.576 0.671 -3.264 1.00 0.00 H new ATOM 138 N VAL A 11 -4.481 0.888 -4.343 1.00 0.00 N ATOM 139 CA VAL A 11 -4.864 0.841 -5.763 1.00 0.00 C ATOM 140 C VAL A 11 -5.169 2.269 -6.312 1.00 0.00 C ATOM 141 O VAL A 11 -5.245 3.214 -5.527 1.00 0.00 O ATOM 142 CB VAL A 11 -6.058 -0.157 -5.913 1.00 0.00 C ATOM 143 CG1 VAL A 11 -5.640 -1.584 -5.527 1.00 0.00 C ATOM 144 CG2 VAL A 11 -7.342 0.199 -5.123 1.00 0.00 C ATOM 0 H VAL A 11 -5.279 1.087 -3.740 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.038 0.476 -6.374 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.313 -0.082 -6.970 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.491 -2.256 -5.641 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.828 -1.913 -6.175 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.304 -1.597 -4.490 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.102 -0.562 -5.302 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.114 0.241 -4.058 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.715 1.169 -5.452 1.00 0.00 H new ATOM 154 N PRO A 12 -5.392 2.478 -7.634 1.00 0.00 N ATOM 155 CA PRO A 12 -5.815 3.798 -8.175 1.00 0.00 C ATOM 156 C PRO A 12 -7.192 4.429 -7.842 1.00 0.00 C ATOM 157 O PRO A 12 -7.366 5.622 -8.115 1.00 0.00 O ATOM 158 CB PRO A 12 -5.631 3.617 -9.695 1.00 0.00 C ATOM 159 CG PRO A 12 -4.687 2.428 -9.883 1.00 0.00 C ATOM 160 CD PRO A 12 -4.936 1.536 -8.666 1.00 0.00 C ATOM 0 HA PRO A 12 -5.209 4.546 -7.665 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.589 3.432 -10.182 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.214 4.518 -10.145 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.898 1.898 -10.812 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.647 2.752 -9.930 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.688 0.775 -8.874 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.030 1.014 -8.360 1.00 0.00 H new ATOM 168 N THR A 13 -8.115 3.711 -7.180 1.00 0.00 N ATOM 169 CA THR A 13 -9.161 4.376 -6.338 1.00 0.00 C ATOM 170 C THR A 13 -8.630 5.124 -5.068 1.00 0.00 C ATOM 171 O THR A 13 -9.276 6.075 -4.615 1.00 0.00 O ATOM 172 CB THR A 13 -10.347 3.430 -5.983 1.00 0.00 C ATOM 173 OG1 THR A 13 -9.917 2.343 -5.169 1.00 0.00 O ATOM 174 CG2 THR A 13 -11.115 2.870 -7.194 1.00 0.00 C ATOM 0 H THR A 13 -8.171 2.693 -7.200 1.00 0.00 H new ATOM 0 HA THR A 13 -9.539 5.162 -6.991 1.00 0.00 H new ATOM 0 HB THR A 13 -11.041 4.069 -5.438 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.682 1.767 -4.961 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.921 2.223 -6.847 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.534 3.694 -7.772 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.434 2.296 -7.823 1.00 0.00 H new ATOM 182 N CYS A 14 -7.487 4.690 -4.498 1.00 0.00 N ATOM 183 CA CYS A 14 -7.039 5.077 -3.153 1.00 0.00 C ATOM 184 C CYS A 14 -5.568 5.616 -3.052 1.00 0.00 C ATOM 185 O CYS A 14 -4.739 5.315 -3.918 1.00 0.00 O ATOM 186 CB CYS A 14 -7.370 3.843 -2.325 1.00 0.00 C ATOM 187 SG CYS A 14 -6.758 2.266 -2.843 1.00 0.00 S ATOM 0 H CYS A 14 -6.844 4.053 -4.969 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.544 5.967 -2.779 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.006 4.020 -1.313 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.456 3.770 -2.265 1.00 0.00 H new ATOM 192 N PRO A 15 -5.211 6.450 -2.027 1.00 0.00 N ATOM 193 CA PRO A 15 -3.950 7.242 -2.018 1.00 0.00 C ATOM 194 C PRO A 15 -2.640 6.456 -1.707 1.00 0.00 C ATOM 195 O PRO A 15 -2.656 5.291 -1.300 1.00 0.00 O ATOM 196 CB PRO A 15 -4.277 8.344 -0.978 1.00 0.00 C ATOM 197 CG PRO A 15 -5.391 7.813 -0.069 1.00 0.00 C ATOM 198 CD PRO A 15 -6.159 6.866 -0.980 1.00 0.00 C ATOM 0 HA PRO A 15 -3.700 7.616 -3.011 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.392 8.592 -0.393 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.595 9.259 -1.478 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.988 7.296 0.802 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.025 8.618 0.303 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.529 6.004 -0.424 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.027 7.361 -1.415 1.00 0.00 H new ATOM 206 N GLN A 16 -1.497 7.137 -1.918 1.00 0.00 N ATOM 207 CA GLN A 16 -0.143 6.614 -1.593 1.00 0.00 C ATOM 208 C GLN A 16 0.267 6.592 -0.092 1.00 0.00 C ATOM 209 O GLN A 16 0.979 5.677 0.329 1.00 0.00 O ATOM 210 CB GLN A 16 0.898 7.311 -2.519 1.00 0.00 C ATOM 211 CG GLN A 16 2.348 6.763 -2.506 1.00 0.00 C ATOM 212 CD GLN A 16 2.505 5.299 -2.962 1.00 0.00 C ATOM 213 OE1 GLN A 16 1.952 4.869 -3.976 1.00 0.00 O ATOM 214 NE2 GLN A 16 3.278 4.505 -2.239 1.00 0.00 N ATOM 0 H GLN A 16 -1.480 8.074 -2.322 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.172 5.544 -1.800 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.527 7.257 -3.543 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.935 8.366 -2.249 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.963 7.394 -3.148 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.744 6.855 -1.495 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.735 4.863 -1.400 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.417 3.535 -2.520 1.00 0.00 H new ATOM 223 N TYR A 17 -0.221 7.540 0.721 1.00 0.00 N ATOM 224 CA TYR A 17 -0.375 7.359 2.178 1.00 0.00 C ATOM 225 C TYR A 17 -1.337 6.217 2.658 1.00 0.00 C ATOM 226 O TYR A 17 -1.198 5.786 3.807 1.00 0.00 O ATOM 227 CB TYR A 17 -0.717 8.756 2.756 1.00 0.00 C ATOM 228 CG TYR A 17 -2.008 9.493 2.333 1.00 0.00 C ATOM 229 CD1 TYR A 17 -3.242 9.163 2.906 1.00 0.00 C ATOM 230 CD2 TYR A 17 -1.943 10.536 1.400 1.00 0.00 C ATOM 231 CE1 TYR A 17 -4.391 9.854 2.536 1.00 0.00 C ATOM 232 CE2 TYR A 17 -3.095 11.226 1.033 1.00 0.00 C ATOM 233 CZ TYR A 17 -4.321 10.882 1.597 1.00 0.00 C ATOM 234 OH TYR A 17 -5.460 11.525 1.191 1.00 0.00 O ATOM 0 H TYR A 17 -0.522 8.457 0.389 1.00 0.00 H new ATOM 0 HA TYR A 17 0.566 6.978 2.575 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.747 8.655 3.841 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.119 9.414 2.520 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -3.302 8.370 3.637 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.993 10.806 0.963 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -5.341 9.593 2.978 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.038 12.028 0.311 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.230 12.215 0.534 1.00 0.00 H new ATOM 244 N CYS A 18 -2.251 5.688 1.804 1.00 0.00 N ATOM 245 CA CYS A 18 -2.918 4.382 2.032 1.00 0.00 C ATOM 246 C CYS A 18 -2.041 3.101 1.875 1.00 0.00 C ATOM 247 O CYS A 18 -2.398 2.068 2.446 1.00 0.00 O ATOM 248 CB CYS A 18 -4.236 4.282 1.225 1.00 0.00 C ATOM 249 SG CYS A 18 -5.529 3.471 2.182 1.00 0.00 S ATOM 0 H CYS A 18 -2.544 6.152 0.944 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.139 4.390 3.099 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.565 5.280 0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.060 3.727 0.304 1.00 0.00 H new