USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -82:sc= 0.876 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 9 4.219 7.727 -1.551 1.00 0.00 N ATOM 103 CA PRO A 9 4.706 8.913 -0.847 1.00 0.00 C ATOM 104 C PRO A 9 4.828 8.718 0.660 1.00 0.00 C ATOM 105 O PRO A 9 4.511 7.660 1.204 1.00 0.00 O ATOM 106 CB PRO A 9 3.667 9.995 -1.181 1.00 0.00 C ATOM 107 CG PRO A 9 2.430 9.265 -1.552 1.00 0.00 C ATOM 108 CD PRO A 9 2.850 7.926 -2.085 1.00 0.00 C ATOM 0 HA PRO A 9 5.718 9.169 -1.163 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.494 10.649 -0.326 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.009 10.626 -2.001 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.778 9.148 -0.687 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.867 9.819 -2.303 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.176 7.137 -1.752 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.843 7.913 -3.175 1.00 0.00 H new ATOM 116 N SER A 10 5.244 9.789 1.314 1.00 0.00 N ATOM 117 CA SER A 10 5.375 9.833 2.760 1.00 0.00 C ATOM 118 C SER A 10 4.093 9.436 3.444 1.00 0.00 C ATOM 119 O SER A 10 4.087 8.649 4.391 1.00 0.00 O ATOM 120 CB SER A 10 5.773 11.223 3.217 1.00 0.00 C ATOM 121 OG SER A 10 7.014 11.619 2.657 1.00 0.00 O ATOM 0 H SER A 10 5.503 10.661 0.852 1.00 0.00 H new ATOM 0 HA SER A 10 6.152 9.120 3.035 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.000 11.936 2.932 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.840 11.244 4.305 1.00 0.00 H new ATOM 0 HG SER A 10 7.241 12.520 2.969 1.00 0.00 H new ATOM 127 N GLY A 11 3.007 10.008 2.965 1.00 0.00 N ATOM 128 CA GLY A 11 1.703 9.742 3.534 1.00 0.00 C ATOM 129 C GLY A 11 1.452 8.266 3.686 1.00 0.00 C ATOM 130 O GLY A 11 0.854 7.833 4.665 1.00 0.00 O ATOM 0 H GLY A 11 3.003 10.661 2.182 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.625 10.226 4.507 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.933 10.178 2.898 1.00 0.00 H new ATOM 134 N CYS A 12 1.931 7.485 2.727 1.00 0.00 N ATOM 135 CA CYS A 12 1.764 6.047 2.795 1.00 0.00 C ATOM 136 C CYS A 12 2.676 5.466 3.858 1.00 0.00 C ATOM 137 O CYS A 12 2.325 4.487 4.507 1.00 0.00 O ATOM 138 CB CYS A 12 2.050 5.369 1.450 1.00 0.00 C ATOM 139 SG CYS A 12 0.612 5.167 0.330 1.00 0.00 S ATOM 0 H CYS A 12 2.432 7.821 1.904 1.00 0.00 H new ATOM 0 HA CYS A 12 0.722 5.855 3.052 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.813 5.948 0.929 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.475 4.384 1.645 1.00 0.00 H new ATOM 144 N SER A 13 3.852 6.065 4.049 1.00 0.00 N ATOM 145 CA SER A 13 4.777 5.562 5.049 1.00 0.00 C ATOM 146 C SER A 13 4.161 5.764 6.412 1.00 0.00 C ATOM 147 O SER A 13 4.107 4.847 7.232 1.00 0.00 O ATOM 148 CB SER A 13 6.124 6.284 4.959 1.00 0.00 C ATOM 149 OG SER A 13 6.595 6.354 3.619 1.00 0.00 O ATOM 0 H SER A 13 4.177 6.883 3.533 1.00 0.00 H new ATOM 0 HA SER A 13 4.961 4.502 4.876 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.024 7.292 5.363 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.857 5.764 5.576 1.00 0.00 H new ATOM 0 HG SER A 13 7.456 6.822 3.599 1.00 0.00 H new ATOM 155 N GLY A 14 3.639 6.954 6.614 1.00 0.00 N ATOM 156 CA GLY A 14 2.954 7.243 7.856 1.00 0.00 C ATOM 157 C GLY A 14 1.515 6.772 7.846 1.00 0.00 C ATOM 158 O GLY A 14 1.188 5.754 8.457 1.00 0.00 O ATOM 0 H GLY A 14 3.674 7.725 5.948 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.484 6.765 8.680 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.980 8.317 8.041 1.00 0.00 H new ATOM 162 N ASP A 15 0.650 7.498 7.143 1.00 0.00 N ATOM 163 CA ASP A 15 -0.747 7.106 7.065 1.00 0.00 C ATOM 164 C ASP A 15 -0.948 6.072 5.978 1.00 0.00 C ATOM 165 O ASP A 15 -0.986 6.386 4.789 1.00 0.00 O ATOM 166 CB ASP A 15 -1.649 8.298 6.818 1.00 0.00 C ATOM 167 CG ASP A 15 -1.495 9.375 7.872 1.00 0.00 C ATOM 168 OD1 ASP A 15 -0.366 9.879 8.046 1.00 0.00 O ATOM 169 OD2 ASP A 15 -2.505 9.715 8.524 1.00 0.00 O ATOM 0 H ASP A 15 0.889 8.346 6.629 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.018 6.672 8.027 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.427 8.720 5.838 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.687 7.965 6.794 1.00 0.00 H new ATOM 174 N CYS A 16 -1.098 4.845 6.403 1.00 0.00 N ATOM 175 CA CYS A 16 -1.318 3.738 5.489 1.00 0.00 C ATOM 176 C CYS A 16 -2.759 3.712 4.990 1.00 0.00 C ATOM 177 O CYS A 16 -3.562 2.914 5.473 1.00 0.00 O ATOM 178 CB CYS A 16 -0.940 2.408 6.152 1.00 0.00 C ATOM 179 SG CYS A 16 -0.746 1.018 4.982 1.00 0.00 S ATOM 0 H CYS A 16 -1.072 4.578 7.387 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.673 3.882 4.622 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.007 2.540 6.700 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.705 2.149 6.883 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.425 -0.058 5.636 1.00 0.00 H new ATOM 184 N TYR A 17 -3.099 4.566 4.023 1.00 0.00 N ATOM 185 CA TYR A 17 -4.454 4.574 3.510 1.00 0.00 C ATOM 186 C TYR A 17 -4.688 3.330 2.665 1.00 0.00 C ATOM 187 O TYR A 17 -3.739 2.671 2.237 1.00 0.00 O ATOM 188 CB TYR A 17 -4.767 5.847 2.714 1.00 0.00 C ATOM 189 CG TYR A 17 -3.649 6.367 1.846 1.00 0.00 C ATOM 190 CD1 TYR A 17 -3.526 5.925 0.546 1.00 0.00 C ATOM 191 CD2 TYR A 17 -2.744 7.313 2.308 1.00 0.00 C ATOM 192 CE1 TYR A 17 -2.534 6.397 -0.282 1.00 0.00 C ATOM 193 CE2 TYR A 17 -1.744 7.799 1.486 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.643 7.337 0.190 1.00 0.00 C ATOM 195 OH TYR A 17 -0.652 7.818 -0.636 1.00 0.00 O ATOM 0 H TYR A 17 -2.467 5.242 3.594 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.136 4.566 4.360 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.634 5.654 2.082 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.052 6.631 3.415 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.224 5.192 0.169 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -2.822 7.674 3.323 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.454 6.033 -1.296 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.046 8.536 1.856 1.00 0.00 H new ATOM 0 HH TYR A 17 0.099 7.189 -0.647 1.00 0.00 H new ATOM 205 N PRO A 18 -5.955 2.961 2.458 1.00 0.00 N ATOM 206 CA PRO A 18 -6.318 1.757 1.716 1.00 0.00 C ATOM 207 C PRO A 18 -5.627 1.600 0.373 1.00 0.00 C ATOM 208 O PRO A 18 -5.221 0.493 0.023 1.00 0.00 O ATOM 209 CB PRO A 18 -7.832 1.890 1.551 1.00 0.00 C ATOM 210 CG PRO A 18 -8.253 2.673 2.745 1.00 0.00 C ATOM 211 CD PRO A 18 -7.145 3.661 2.981 1.00 0.00 C ATOM 0 HA PRO A 18 -6.001 0.862 2.252 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.090 2.404 0.625 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.318 0.915 1.521 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.202 3.180 2.569 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.394 2.026 3.610 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.323 4.600 2.456 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.038 3.902 4.039 1.00 0.00 H new ATOM 219 N GLU A 19 -5.532 2.662 -0.411 1.00 0.00 N ATOM 220 CA GLU A 19 -4.931 2.519 -1.731 1.00 0.00 C ATOM 221 C GLU A 19 -3.422 2.336 -1.660 1.00 0.00 C ATOM 222 O GLU A 19 -2.789 2.056 -2.679 1.00 0.00 O ATOM 223 CB GLU A 19 -5.283 3.696 -2.646 1.00 0.00 C ATOM 224 CG GLU A 19 -6.689 3.618 -3.215 1.00 0.00 C ATOM 225 CD GLU A 19 -6.819 2.583 -4.316 1.00 0.00 C ATOM 226 OE1 GLU A 19 -5.970 2.580 -5.232 1.00 0.00 O ATOM 227 OE2 GLU A 19 -7.772 1.777 -4.263 1.00 0.00 O ATOM 0 H GLU A 19 -5.850 3.601 -0.171 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.356 1.612 -2.162 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.176 4.626 -2.087 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.568 3.734 -3.468 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.388 3.379 -2.413 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.973 4.595 -3.605 1.00 0.00 H new ATOM 234 N CYS A 20 -2.835 2.437 -0.466 1.00 0.00 N ATOM 235 CA CYS A 20 -1.402 2.209 -0.350 1.00 0.00 C ATOM 236 C CYS A 20 -1.130 0.725 -0.639 1.00 0.00 C ATOM 237 O CYS A 20 -1.701 -0.142 0.023 1.00 0.00 O ATOM 238 CB CYS A 20 -0.892 2.572 1.057 1.00 0.00 C ATOM 239 SG CYS A 20 -0.874 4.359 1.465 1.00 0.00 S ATOM 0 H CYS A 20 -3.314 2.667 0.405 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.876 2.843 -1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.512 2.058 1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.121 2.184 1.167 1.00 0.00 H new ATOM 244 N PRO A 21 -0.269 0.394 -1.619 1.00 0.00 N ATOM 245 CA PRO A 21 0.034 -1.006 -1.948 1.00 0.00 C ATOM 246 C PRO A 21 0.706 -1.743 -0.786 1.00 0.00 C ATOM 247 O PRO A 21 1.102 -1.128 0.203 1.00 0.00 O ATOM 248 CB PRO A 21 0.972 -0.912 -3.156 1.00 0.00 C ATOM 249 CG PRO A 21 1.502 0.478 -3.139 1.00 0.00 C ATOM 250 CD PRO A 21 0.453 1.336 -2.484 1.00 0.00 C ATOM 0 HA PRO A 21 -0.871 -1.577 -2.156 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.779 -1.641 -3.084 1.00 0.00 H new ATOM 0 HB3 PRO A 21 0.439 -1.118 -4.084 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.441 0.527 -2.587 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.709 0.825 -4.151 1.00 0.00 H new ATOM 0 HD2 PRO A 21 0.900 2.147 -1.909 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.209 1.793 -3.220 1.00 0.00 H new ATOM 258 N PRO A 22 0.820 -3.081 -0.879 1.00 0.00 N ATOM 259 CA PRO A 22 1.416 -3.907 0.173 1.00 0.00 C ATOM 260 C PRO A 22 2.882 -3.594 0.442 1.00 0.00 C ATOM 261 O PRO A 22 3.673 -3.354 -0.470 1.00 0.00 O ATOM 262 CB PRO A 22 1.277 -5.335 -0.350 1.00 0.00 C ATOM 263 CG PRO A 22 1.123 -5.179 -1.816 1.00 0.00 C ATOM 264 CD PRO A 22 0.351 -3.904 -2.000 1.00 0.00 C ATOM 0 HA PRO A 22 0.916 -3.729 1.125 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.153 -5.935 -0.104 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.414 -5.836 0.089 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.093 -5.126 -2.310 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.591 -6.027 -2.248 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.563 -3.437 -2.962 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.725 -4.072 -1.957 1.00 0.00 H new ATOM 272 N GLY A 23 3.217 -3.618 1.717 1.00 0.00 N ATOM 273 CA GLY A 23 4.580 -3.351 2.151 1.00 0.00 C ATOM 274 C GLY A 23 5.043 -1.945 1.824 1.00 0.00 C ATOM 275 O GLY A 23 6.235 -1.646 1.900 1.00 0.00 O ATOM 0 H GLY A 23 2.564 -3.820 2.475 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.650 -3.509 3.227 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.252 -4.068 1.679 1.00 0.00 H new