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=0.000529 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 91:sc= 0.767 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 9 3.956 7.619 -1.631 1.00 0.00 N ATOM 103 CA PRO A 9 4.505 8.807 -0.974 1.00 0.00 C ATOM 104 C PRO A 9 4.687 8.629 0.533 1.00 0.00 C ATOM 105 O PRO A 9 4.359 7.588 1.102 1.00 0.00 O ATOM 106 CB PRO A 9 3.472 9.898 -1.286 1.00 0.00 C ATOM 107 CG PRO A 9 2.190 9.182 -1.502 1.00 0.00 C ATOM 108 CD PRO A 9 2.532 7.804 -2.003 1.00 0.00 C ATOM 0 HA PRO A 9 5.507 9.041 -1.334 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.391 10.608 -0.463 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.757 10.467 -2.171 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.620 9.124 -0.575 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.570 9.712 -2.225 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.899 7.045 -1.542 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.390 7.726 -3.081 1.00 0.00 H new ATOM 116 N SER A 10 5.176 9.687 1.161 1.00 0.00 N ATOM 117 CA SER A 10 5.376 9.732 2.604 1.00 0.00 C ATOM 118 C SER A 10 4.110 9.381 3.340 1.00 0.00 C ATOM 119 O SER A 10 4.114 8.608 4.299 1.00 0.00 O ATOM 120 CB SER A 10 5.840 11.114 3.036 1.00 0.00 C ATOM 121 OG SER A 10 7.023 11.507 2.355 1.00 0.00 O ATOM 0 H SER A 10 5.448 10.545 0.682 1.00 0.00 H new ATOM 0 HA SER A 10 6.142 8.997 2.851 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.050 11.840 2.843 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.020 11.118 4.111 1.00 0.00 H new ATOM 0 HG SER A 10 7.292 12.400 2.655 1.00 0.00 H new ATOM 127 N GLY A 11 3.027 9.971 2.881 1.00 0.00 N ATOM 128 CA GLY A 11 1.735 9.743 3.485 1.00 0.00 C ATOM 129 C GLY A 11 1.481 8.270 3.680 1.00 0.00 C ATOM 130 O GLY A 11 0.858 7.869 4.659 1.00 0.00 O ATOM 0 H GLY A 11 3.018 10.614 2.089 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.684 10.255 4.446 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.955 10.170 2.855 1.00 0.00 H new ATOM 134 N CYS A 12 1.989 7.459 2.758 1.00 0.00 N ATOM 135 CA CYS A 12 1.834 6.020 2.852 1.00 0.00 C ATOM 136 C CYS A 12 2.720 5.452 3.947 1.00 0.00 C ATOM 137 O CYS A 12 2.338 4.497 4.617 1.00 0.00 O ATOM 138 CB CYS A 12 2.159 5.327 1.525 1.00 0.00 C ATOM 139 SG CYS A 12 0.758 5.146 0.363 1.00 0.00 S ATOM 0 H CYS A 12 2.510 7.777 1.941 1.00 0.00 H new ATOM 0 HA CYS A 12 0.789 5.828 3.095 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.950 5.888 1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.558 4.336 1.742 1.00 0.00 H new ATOM 144 N SER A 13 3.908 6.028 4.137 1.00 0.00 N ATOM 145 CA SER A 13 4.817 5.531 5.161 1.00 0.00 C ATOM 146 C SER A 13 4.193 5.780 6.508 1.00 0.00 C ATOM 147 O SER A 13 4.105 4.888 7.351 1.00 0.00 O ATOM 148 CB SER A 13 6.179 6.231 5.088 1.00 0.00 C ATOM 149 OG SER A 13 6.611 6.420 3.746 1.00 0.00 O ATOM 0 H SER A 13 4.256 6.825 3.604 1.00 0.00 H new ATOM 0 HA SER A 13 4.983 4.466 5.001 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.117 7.197 5.588 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.919 5.640 5.627 1.00 0.00 H new ATOM 0 HG SER A 13 7.481 6.870 3.743 1.00 0.00 H new ATOM 155 N GLY A 14 3.698 6.987 6.668 1.00 0.00 N ATOM 156 CA GLY A 14 3.004 7.324 7.891 1.00 0.00 C ATOM 157 C GLY A 14 1.559 6.869 7.878 1.00 0.00 C ATOM 158 O GLY A 14 1.208 5.885 8.528 1.00 0.00 O ATOM 0 H GLY A 14 3.761 7.739 5.981 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.519 6.866 8.736 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.041 8.403 8.041 1.00 0.00 H new ATOM 162 N ASP A 15 0.718 7.572 7.126 1.00 0.00 N ATOM 163 CA ASP A 15 -0.683 7.197 7.038 1.00 0.00 C ATOM 164 C ASP A 15 -0.874 6.111 6.000 1.00 0.00 C ATOM 165 O ASP A 15 -0.889 6.362 4.795 1.00 0.00 O ATOM 166 CB ASP A 15 -1.559 8.391 6.716 1.00 0.00 C ATOM 167 CG ASP A 15 -1.333 9.551 7.664 1.00 0.00 C ATOM 168 OD1 ASP A 15 -1.230 9.308 8.885 1.00 0.00 O ATOM 169 OD2 ASP A 15 -1.257 10.702 7.186 1.00 0.00 O ATOM 0 H ASP A 15 0.979 8.391 6.578 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.986 6.814 8.013 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.362 8.717 5.695 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.606 8.091 6.758 1.00 0.00 H new ATOM 174 N CYS A 16 -1.050 4.909 6.487 1.00 0.00 N ATOM 175 CA CYS A 16 -1.274 3.758 5.632 1.00 0.00 C ATOM 176 C CYS A 16 -2.705 3.717 5.111 1.00 0.00 C ATOM 177 O CYS A 16 -3.519 2.943 5.613 1.00 0.00 O ATOM 178 CB CYS A 16 -0.919 2.457 6.360 1.00 0.00 C ATOM 179 SG CYS A 16 -0.742 1.015 5.254 1.00 0.00 S ATOM 0 H CYS A 16 -1.043 4.695 7.484 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.614 3.857 4.770 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.013 2.600 6.906 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.691 2.243 7.099 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.440 -0.036 5.957 1.00 0.00 H new ATOM 184 N TYR A 17 -3.023 4.523 4.099 1.00 0.00 N ATOM 185 CA TYR A 17 -4.366 4.500 3.558 1.00 0.00 C ATOM 186 C TYR A 17 -4.566 3.220 2.756 1.00 0.00 C ATOM 187 O TYR A 17 -3.599 2.567 2.364 1.00 0.00 O ATOM 188 CB TYR A 17 -4.682 5.739 2.719 1.00 0.00 C ATOM 189 CG TYR A 17 -3.577 6.220 1.818 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.640 7.147 2.247 1.00 0.00 C ATOM 191 CD2 TYR A 17 -3.502 5.766 0.520 1.00 0.00 C ATOM 192 CE1 TYR A 17 -1.651 7.600 1.396 1.00 0.00 C ATOM 193 CE2 TYR A 17 -2.526 6.211 -0.341 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.598 7.130 0.100 1.00 0.00 C ATOM 195 OH TYR A 17 -0.622 7.582 -0.758 1.00 0.00 O ATOM 0 H TYR A 17 -2.384 5.180 3.652 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.067 4.517 4.392 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.558 5.526 2.106 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.955 6.551 3.393 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.684 7.520 3.260 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -4.226 5.045 0.170 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.923 8.318 1.743 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.487 5.843 -1.356 1.00 0.00 H new ATOM 0 HH TYR A 17 0.161 6.995 -0.702 1.00 0.00 H new ATOM 205 N PRO A 18 -5.821 2.817 2.547 1.00 0.00 N ATOM 206 CA PRO A 18 -6.147 1.576 1.840 1.00 0.00 C ATOM 207 C PRO A 18 -5.497 1.424 0.476 1.00 0.00 C ATOM 208 O PRO A 18 -5.050 0.331 0.126 1.00 0.00 O ATOM 209 CB PRO A 18 -7.670 1.629 1.715 1.00 0.00 C ATOM 210 CG PRO A 18 -8.107 2.474 2.860 1.00 0.00 C ATOM 211 CD PRO A 18 -7.031 3.510 3.029 1.00 0.00 C ATOM 0 HA PRO A 18 -5.766 0.714 2.388 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.976 2.062 0.762 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.108 0.632 1.767 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.072 2.940 2.658 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.224 1.878 3.765 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.240 4.407 2.447 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.930 3.821 4.069 1.00 0.00 H new ATOM 219 N GLU A 19 -5.471 2.481 -0.319 1.00 0.00 N ATOM 220 CA GLU A 19 -4.901 2.369 -1.655 1.00 0.00 C ATOM 221 C GLU A 19 -3.379 2.285 -1.633 1.00 0.00 C ATOM 222 O GLU A 19 -2.760 2.130 -2.686 1.00 0.00 O ATOM 223 CB GLU A 19 -5.347 3.526 -2.557 1.00 0.00 C ATOM 224 CG GLU A 19 -6.776 3.393 -3.060 1.00 0.00 C ATOM 225 CD GLU A 19 -6.886 2.503 -4.281 1.00 0.00 C ATOM 226 OE1 GLU A 19 -6.662 3.005 -5.403 1.00 0.00 O ATOM 227 OE2 GLU A 19 -7.196 1.304 -4.117 1.00 0.00 O ATOM 0 H GLU A 19 -5.827 3.405 -0.074 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.282 1.435 -2.068 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.250 4.462 -2.007 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.674 3.588 -3.412 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.401 2.989 -2.264 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.166 4.382 -3.300 1.00 0.00 H new ATOM 234 N CYS A 20 -2.761 2.376 -0.454 1.00 0.00 N ATOM 235 CA CYS A 20 -1.306 2.288 -0.399 1.00 0.00 C ATOM 236 C CYS A 20 -0.849 0.873 -0.798 1.00 0.00 C ATOM 237 O CYS A 20 -1.254 -0.100 -0.163 1.00 0.00 O ATOM 238 CB CYS A 20 -0.807 2.593 1.023 1.00 0.00 C ATOM 239 SG CYS A 20 -0.758 4.364 1.472 1.00 0.00 S ATOM 0 H CYS A 20 -3.227 2.506 0.444 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.890 3.018 -1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.448 2.073 1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.195 2.179 1.135 1.00 0.00 H new ATOM 244 N PRO A 21 0.004 0.717 -1.838 1.00 0.00 N ATOM 245 CA PRO A 21 0.487 -0.611 -2.257 1.00 0.00 C ATOM 246 C PRO A 21 1.043 -1.446 -1.093 1.00 0.00 C ATOM 247 O PRO A 21 1.722 -0.920 -0.217 1.00 0.00 O ATOM 248 CB PRO A 21 1.613 -0.281 -3.234 1.00 0.00 C ATOM 249 CG PRO A 21 1.238 1.036 -3.807 1.00 0.00 C ATOM 250 CD PRO A 21 0.535 1.791 -2.709 1.00 0.00 C ATOM 0 HA PRO A 21 -0.320 -1.211 -2.677 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.577 -0.233 -2.727 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.699 -1.041 -4.011 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.121 1.577 -4.147 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.587 0.912 -4.672 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.220 2.444 -2.169 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.263 2.421 -3.102 1.00 0.00 H new ATOM 258 N PRO A 22 0.763 -2.764 -1.059 1.00 0.00 N ATOM 259 CA PRO A 22 1.241 -3.654 0.001 1.00 0.00 C ATOM 260 C PRO A 22 2.706 -3.445 0.384 1.00 0.00 C ATOM 261 O PRO A 22 3.574 -3.243 -0.466 1.00 0.00 O ATOM 262 CB PRO A 22 1.071 -5.038 -0.607 1.00 0.00 C ATOM 263 CG PRO A 22 -0.100 -4.903 -1.504 1.00 0.00 C ATOM 264 CD PRO A 22 -0.058 -3.496 -2.041 1.00 0.00 C ATOM 0 HA PRO A 22 0.690 -3.479 0.925 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.961 -5.342 -1.158 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.899 -5.792 0.161 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.055 -5.630 -2.314 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.028 -5.085 -0.963 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.385 -3.462 -3.036 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.058 -3.070 -2.122 1.00 0.00 H new ATOM 272 N GLY A 23 2.951 -3.524 1.682 1.00 0.00 N ATOM 273 CA GLY A 23 4.304 -3.375 2.223 1.00 0.00 C ATOM 274 C GLY A 23 4.929 -2.018 1.939 1.00 0.00 C ATOM 275 O GLY A 23 6.134 -1.833 2.116 1.00 0.00 O ATOM 0 H GLY A 23 2.233 -3.691 2.387 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.274 -3.533 3.301 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.941 -4.154 1.804 1.00 0.00 H new