USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -34:sc= 0.212 USER MOD Single : A 10 ASN : amide:sc=-0.00103 X(o=-0.001,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0467) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.00526 F(o=-1.4,f=0.0053) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.593 6.543 -2.935 1.00 0.00 N ATOM 2 CA GLY A 1 -5.401 6.232 -2.162 1.00 0.00 C ATOM 3 C GLY A 1 -5.011 4.782 -2.300 1.00 0.00 C ATOM 4 O GLY A 1 -5.738 3.891 -1.866 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.831 7.548 -2.816 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.416 6.346 -3.941 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.385 5.958 -2.602 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.577 6.864 -2.493 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.578 6.463 -1.112 1.00 0.00 H new ATOM 10 N CYS A 2 -3.856 4.539 -2.875 1.00 0.00 N ATOM 11 CA CYS A 2 -3.356 3.188 -3.099 1.00 0.00 C ATOM 12 C CYS A 2 -2.932 2.624 -1.750 1.00 0.00 C ATOM 13 O CYS A 2 -3.044 1.454 -1.476 1.00 0.00 O ATOM 14 CB CYS A 2 -2.156 3.272 -4.028 1.00 0.00 C ATOM 15 SG CYS A 2 -1.873 1.844 -5.159 1.00 0.00 S ATOM 0 H CYS A 2 -3.228 5.272 -3.205 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.115 2.548 -3.548 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.260 4.171 -4.636 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.263 3.403 -3.417 1.00 0.00 H new ATOM 20 N CYS A 3 -2.532 3.507 -0.881 1.00 0.00 N ATOM 21 CA CYS A 3 -2.114 3.148 0.460 1.00 0.00 C ATOM 22 C CYS A 3 -3.356 2.860 1.349 1.00 0.00 C ATOM 23 O CYS A 3 -3.255 2.512 2.521 1.00 0.00 O ATOM 24 CB CYS A 3 -1.237 4.264 1.046 1.00 0.00 C ATOM 25 SG CYS A 3 -0.455 3.868 2.644 1.00 0.00 S ATOM 0 H CYS A 3 -2.483 4.507 -1.077 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.518 2.236 0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.455 4.507 0.326 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.847 5.159 1.169 1.00 0.00 H new ATOM 30 N SER A 4 -4.519 3.008 0.778 1.00 0.00 N ATOM 31 CA SER A 4 -5.749 2.681 1.442 1.00 0.00 C ATOM 32 C SER A 4 -6.276 1.375 0.841 1.00 0.00 C ATOM 33 O SER A 4 -7.352 0.876 1.203 1.00 0.00 O ATOM 34 CB SER A 4 -6.752 3.827 1.249 1.00 0.00 C ATOM 35 OG SER A 4 -7.978 3.623 1.949 1.00 0.00 O ATOM 0 H SER A 4 -4.640 3.363 -0.171 1.00 0.00 H new ATOM 0 HA SER A 4 -5.595 2.548 2.513 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.299 4.759 1.587 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.963 3.942 0.186 1.00 0.00 H new ATOM 0 HG SER A 4 -8.192 2.667 1.963 1.00 0.00 H new ATOM 41 N ASP A 5 -5.507 0.827 -0.067 1.00 0.00 N ATOM 42 CA ASP A 5 -5.849 -0.391 -0.744 1.00 0.00 C ATOM 43 C ASP A 5 -4.757 -1.414 -0.499 1.00 0.00 C ATOM 44 O ASP A 5 -3.669 -1.312 -1.058 1.00 0.00 O ATOM 45 CB ASP A 5 -6.037 -0.132 -2.238 1.00 0.00 C ATOM 46 CG ASP A 5 -6.327 -1.386 -3.024 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.381 -2.024 -2.786 1.00 0.00 O ATOM 48 OD2 ASP A 5 -5.522 -1.748 -3.899 1.00 0.00 O ATOM 0 H ASP A 5 -4.613 1.224 -0.358 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.791 -0.778 -0.356 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.855 0.575 -2.378 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.138 0.339 -2.635 1.00 0.00 H new ATOM 53 N PRO A 6 -5.018 -2.389 0.394 1.00 0.00 N ATOM 54 CA PRO A 6 -4.041 -3.417 0.780 1.00 0.00 C ATOM 55 C PRO A 6 -3.257 -4.078 -0.388 1.00 0.00 C ATOM 56 O PRO A 6 -2.039 -4.176 -0.277 1.00 0.00 O ATOM 57 CB PRO A 6 -4.854 -4.430 1.588 1.00 0.00 C ATOM 58 CG PRO A 6 -5.976 -3.627 2.149 1.00 0.00 C ATOM 59 CD PRO A 6 -6.297 -2.570 1.120 1.00 0.00 C ATOM 0 HA PRO A 6 -3.230 -2.962 1.349 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.220 -5.241 0.958 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.255 -4.884 2.377 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.845 -4.256 2.344 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.692 -3.172 3.098 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.095 -2.891 0.451 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.627 -1.642 1.588 1.00 0.00 H new ATOM 67 N PRO A 7 -3.908 -4.531 -1.518 1.00 0.00 N ATOM 68 CA PRO A 7 -3.187 -5.127 -2.656 1.00 0.00 C ATOM 69 C PRO A 7 -1.988 -4.289 -3.135 1.00 0.00 C ATOM 70 O PRO A 7 -0.877 -4.808 -3.268 1.00 0.00 O ATOM 71 CB PRO A 7 -4.252 -5.203 -3.747 1.00 0.00 C ATOM 72 CG PRO A 7 -5.512 -5.392 -2.996 1.00 0.00 C ATOM 73 CD PRO A 7 -5.374 -4.553 -1.766 1.00 0.00 C ATOM 0 HA PRO A 7 -2.751 -6.088 -2.385 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.276 -4.293 -4.347 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.066 -6.031 -4.431 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.372 -5.081 -3.589 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.663 -6.441 -2.741 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.769 -3.549 -1.920 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.916 -4.984 -0.924 1.00 0.00 H new ATOM 81 N CYS A 8 -2.186 -2.994 -3.337 1.00 0.00 N ATOM 82 CA CYS A 8 -1.101 -2.169 -3.849 1.00 0.00 C ATOM 83 C CYS A 8 -0.358 -1.454 -2.722 1.00 0.00 C ATOM 84 O CYS A 8 0.462 -0.566 -2.965 1.00 0.00 O ATOM 85 CB CYS A 8 -1.598 -1.157 -4.891 1.00 0.00 C ATOM 86 SG CYS A 8 -2.627 0.196 -4.233 1.00 0.00 S ATOM 0 H CYS A 8 -3.062 -2.502 -3.160 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.401 -2.843 -4.343 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.733 -0.723 -5.393 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.171 -1.692 -5.648 1.00 0.00 H new ATOM 91 N ARG A 9 -0.611 -1.848 -1.500 1.00 0.00 N ATOM 92 CA ARG A 9 0.064 -1.231 -0.381 1.00 0.00 C ATOM 93 C ARG A 9 0.975 -2.218 0.284 1.00 0.00 C ATOM 94 O ARG A 9 2.122 -1.933 0.555 1.00 0.00 O ATOM 95 CB ARG A 9 -0.921 -0.786 0.646 1.00 0.00 C ATOM 96 CG ARG A 9 -0.269 0.002 1.744 1.00 0.00 C ATOM 97 CD ARG A 9 -1.218 0.244 2.889 1.00 0.00 C ATOM 98 NE ARG A 9 -0.575 0.929 4.011 1.00 0.00 N ATOM 99 CZ ARG A 9 -1.217 1.404 5.088 1.00 0.00 C ATOM 100 NH1 ARG A 9 -2.544 1.328 5.168 1.00 0.00 N ATOM 101 NH2 ARG A 9 -0.535 1.979 6.065 1.00 0.00 N ATOM 0 H ARG A 9 -1.272 -2.585 -1.253 1.00 0.00 H new ATOM 0 HA ARG A 9 0.626 -0.381 -0.768 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.691 -0.178 0.171 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.420 -1.657 1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.609 -0.533 2.105 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.079 0.957 1.351 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.061 0.839 2.539 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.621 -0.709 3.231 1.00 0.00 H new ATOM 0 HE ARG A 9 0.436 1.054 3.971 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.077 0.907 4.408 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.027 1.691 5.990 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.480 2.061 5.999 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.024 2.340 6.884 1.00 0.00 H new ATOM 115 N ASN A 10 0.434 -3.379 0.546 1.00 0.00 N ATOM 116 CA ASN A 10 1.142 -4.459 1.257 1.00 0.00 C ATOM 117 C ASN A 10 2.401 -4.896 0.521 1.00 0.00 C ATOM 118 O ASN A 10 3.367 -5.359 1.120 1.00 0.00 O ATOM 119 CB ASN A 10 0.208 -5.653 1.520 1.00 0.00 C ATOM 120 CG ASN A 10 0.873 -6.761 2.316 1.00 0.00 C ATOM 121 OD1 ASN A 10 0.880 -6.735 3.550 1.00 0.00 O ATOM 122 ND2 ASN A 10 1.390 -7.752 1.644 1.00 0.00 N ATOM 0 H ASN A 10 -0.519 -3.623 0.277 1.00 0.00 H new ATOM 0 HA ASN A 10 1.458 -4.058 2.220 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.674 -5.306 2.058 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.137 -6.054 0.567 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.816 -8.536 2.138 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.368 -7.743 0.624 1.00 0.00 H new ATOM 129 N LYS A 11 2.397 -4.717 -0.767 1.00 0.00 N ATOM 130 CA LYS A 11 3.532 -5.027 -1.578 1.00 0.00 C ATOM 131 C LYS A 11 4.458 -3.837 -1.698 1.00 0.00 C ATOM 132 O LYS A 11 5.544 -3.936 -2.250 1.00 0.00 O ATOM 133 CB LYS A 11 3.079 -5.453 -2.956 1.00 0.00 C ATOM 134 CG LYS A 11 2.576 -6.871 -3.026 1.00 0.00 C ATOM 135 CD LYS A 11 2.253 -7.268 -4.449 1.00 0.00 C ATOM 136 CE LYS A 11 1.990 -8.757 -4.559 1.00 0.00 C ATOM 137 NZ LYS A 11 0.855 -9.196 -3.725 1.00 0.00 N ATOM 0 H LYS A 11 1.600 -4.349 -1.286 1.00 0.00 H new ATOM 0 HA LYS A 11 4.076 -5.842 -1.100 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.289 -4.781 -3.291 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.910 -5.339 -3.652 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.328 -7.547 -2.619 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.686 -6.975 -2.406 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.379 -6.716 -4.793 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.081 -6.994 -5.102 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.791 -9.011 -5.600 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.886 -9.303 -4.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.642 -10.194 -3.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.101 -9.090 -2.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.020 -8.614 -3.941 1.00 0.00 H new ATOM 151 N HIS A 12 4.053 -2.722 -1.148 1.00 0.00 N ATOM 152 CA HIS A 12 4.784 -1.489 -1.325 1.00 0.00 C ATOM 153 C HIS A 12 4.943 -0.712 -0.009 1.00 0.00 C ATOM 154 O HIS A 12 4.625 0.487 0.054 1.00 0.00 O ATOM 155 CB HIS A 12 4.055 -0.620 -2.356 1.00 0.00 C ATOM 156 CG HIS A 12 3.888 -1.275 -3.689 1.00 0.00 C ATOM 157 ND1 HIS A 12 2.800 -1.852 -4.214 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 4.896 -1.445 -4.612 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 3.113 -2.380 -5.462 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 4.392 -2.109 -5.654 1.00 0.00 N flip ATOM 0 H HIS A 12 3.216 -2.640 -0.570 1.00 0.00 H new ATOM 0 HA HIS A 12 5.786 -1.739 -1.675 1.00 0.00 H new ATOM 0 HB2 HIS A 12 3.072 -0.357 -1.965 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.606 0.312 -2.486 1.00 0.00 H new ATOM 0 HD1 HIS A 12 1.884 -1.897 -3.768 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.915 -1.101 -4.510 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.449 -2.903 -6.134 1.00 0.00 H new ATOM 168 N PRO A 13 5.535 -1.327 1.051 1.00 0.00 N ATOM 169 CA PRO A 13 5.717 -0.645 2.335 1.00 0.00 C ATOM 170 C PRO A 13 6.936 0.286 2.274 1.00 0.00 C ATOM 171 O PRO A 13 7.382 0.828 3.273 1.00 0.00 O ATOM 172 CB PRO A 13 5.960 -1.803 3.300 1.00 0.00 C ATOM 173 CG PRO A 13 6.662 -2.827 2.479 1.00 0.00 C ATOM 174 CD PRO A 13 6.103 -2.705 1.088 1.00 0.00 C ATOM 0 HA PRO A 13 4.874 -0.017 2.624 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.567 -1.491 4.150 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.023 -2.189 3.701 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.739 -2.657 2.482 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.496 -3.827 2.879 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.878 -2.839 0.333 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.338 -3.458 0.897 1.00 0.00 H new ATOM 182 N ASP A 14 7.452 0.438 1.071 1.00 0.00 N ATOM 183 CA ASP A 14 8.589 1.281 0.780 1.00 0.00 C ATOM 184 C ASP A 14 8.186 2.739 0.766 1.00 0.00 C ATOM 185 O ASP A 14 8.925 3.598 1.241 1.00 0.00 O ATOM 186 CB ASP A 14 9.188 0.899 -0.573 1.00 0.00 C ATOM 187 CG ASP A 14 10.290 1.828 -1.018 1.00 0.00 C ATOM 188 OD1 ASP A 14 11.419 1.725 -0.514 1.00 0.00 O ATOM 189 OD2 ASP A 14 10.055 2.667 -1.903 1.00 0.00 O ATOM 0 H ASP A 14 7.080 -0.036 0.248 1.00 0.00 H new ATOM 0 HA ASP A 14 9.334 1.134 1.562 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.579 -0.117 -0.516 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.399 0.896 -1.325 1.00 0.00 H new ATOM 194 N LEU A 15 7.009 3.019 0.239 1.00 0.00 N ATOM 195 CA LEU A 15 6.552 4.376 0.157 1.00 0.00 C ATOM 196 C LEU A 15 5.484 4.687 1.187 1.00 0.00 C ATOM 197 O LEU A 15 5.476 5.771 1.758 1.00 0.00 O ATOM 198 CB LEU A 15 6.111 4.822 -1.267 1.00 0.00 C ATOM 199 CG LEU A 15 4.965 4.059 -1.967 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.406 4.906 -3.101 1.00 0.00 C ATOM 201 CD2 LEU A 15 5.463 2.743 -2.549 1.00 0.00 C ATOM 0 H LEU A 15 6.362 2.324 -0.134 1.00 0.00 H new ATOM 0 HA LEU A 15 7.433 4.974 0.392 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.821 5.871 -1.209 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.986 4.769 -1.915 1.00 0.00 H new ATOM 0 HG LEU A 15 4.193 3.854 -1.225 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.597 4.366 -3.594 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.024 5.845 -2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.196 5.115 -3.823 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.637 2.225 -3.036 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.248 2.942 -3.279 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.861 2.119 -1.749 1.00 0.00 H new ATOM 213 N CYS A 16 4.593 3.754 1.432 1.00 0.00 N ATOM 214 CA CYS A 16 3.544 3.979 2.392 1.00 0.00 C ATOM 215 C CYS A 16 3.160 2.658 3.036 1.00 0.00 C ATOM 216 O CYS A 16 2.335 1.912 2.512 1.00 0.00 O ATOM 217 CB CYS A 16 2.334 4.638 1.705 1.00 0.00 C ATOM 218 SG CYS A 16 1.027 5.229 2.840 1.00 0.00 S ATOM 0 H CYS A 16 4.575 2.839 0.982 1.00 0.00 H new ATOM 0 HA CYS A 16 3.895 4.655 3.171 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.687 5.481 1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.895 3.921 1.011 1.00 0.00 H new HETATM 223 N NH2 A 17 3.796 2.343 4.136 1.00 0.00 N TER 226 NH2 A 17