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 -81:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 9 4.063 7.802 -1.539 1.00 0.00 N ATOM 103 CA PRO A 9 4.640 8.967 -0.868 1.00 0.00 C ATOM 104 C PRO A 9 4.812 8.755 0.634 1.00 0.00 C ATOM 105 O PRO A 9 4.494 7.696 1.174 1.00 0.00 O ATOM 106 CB PRO A 9 3.638 10.094 -1.165 1.00 0.00 C ATOM 107 CG PRO A 9 2.346 9.421 -1.452 1.00 0.00 C ATOM 108 CD PRO A 9 2.666 8.050 -1.974 1.00 0.00 C ATOM 0 HA PRO A 9 5.646 9.185 -1.226 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.546 10.770 -0.315 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.964 10.693 -2.015 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.737 9.357 -0.550 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.772 9.987 -2.185 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.985 7.302 -1.568 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.575 8.008 -3.059 1.00 0.00 H new ATOM 116 N SER A 10 5.268 9.805 1.295 1.00 0.00 N ATOM 117 CA SER A 10 5.438 9.809 2.739 1.00 0.00 C ATOM 118 C SER A 10 4.163 9.411 3.433 1.00 0.00 C ATOM 119 O SER A 10 4.165 8.617 4.374 1.00 0.00 O ATOM 120 CB SER A 10 5.857 11.182 3.227 1.00 0.00 C ATOM 121 OG SER A 10 7.097 11.577 2.665 1.00 0.00 O ATOM 0 H SER A 10 5.532 10.681 0.845 1.00 0.00 H new ATOM 0 HA SER A 10 6.217 9.085 2.977 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.090 11.911 2.967 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.935 11.175 4.314 1.00 0.00 H new ATOM 0 HG SER A 10 7.338 12.467 2.998 1.00 0.00 H new ATOM 127 N GLY A 11 3.074 9.985 2.965 1.00 0.00 N ATOM 128 CA GLY A 11 1.775 9.713 3.540 1.00 0.00 C ATOM 129 C GLY A 11 1.530 8.231 3.681 1.00 0.00 C ATOM 130 O GLY A 11 0.928 7.791 4.655 1.00 0.00 O ATOM 0 H GLY A 11 3.064 10.644 2.186 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.702 10.189 4.518 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.999 10.153 2.913 1.00 0.00 H new ATOM 134 N CYS A 12 2.019 7.452 2.720 1.00 0.00 N ATOM 135 CA CYS A 12 1.857 6.012 2.782 1.00 0.00 C ATOM 136 C CYS A 12 2.766 5.431 3.851 1.00 0.00 C ATOM 137 O CYS A 12 2.415 4.450 4.496 1.00 0.00 O ATOM 138 CB CYS A 12 2.148 5.335 1.437 1.00 0.00 C ATOM 139 SG CYS A 12 0.720 5.143 0.301 1.00 0.00 S ATOM 0 H CYS A 12 2.523 7.793 1.901 1.00 0.00 H new ATOM 0 HA CYS A 12 0.814 5.816 3.032 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.919 5.910 0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.565 4.347 1.634 1.00 0.00 H new ATOM 144 N SER A 13 3.940 6.036 4.053 1.00 0.00 N ATOM 145 CA SER A 13 4.857 5.537 5.063 1.00 0.00 C ATOM 146 C SER A 13 4.224 5.743 6.418 1.00 0.00 C ATOM 147 O SER A 13 4.189 4.841 7.256 1.00 0.00 O ATOM 148 CB SER A 13 6.202 6.262 4.981 1.00 0.00 C ATOM 149 OG SER A 13 6.862 5.978 3.760 1.00 0.00 O ATOM 0 H SER A 13 4.267 6.854 3.539 1.00 0.00 H new ATOM 0 HA SER A 13 5.048 4.477 4.898 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.045 7.337 5.071 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.833 5.960 5.817 1.00 0.00 H new ATOM 0 HG SER A 13 7.718 6.455 3.732 1.00 0.00 H new ATOM 155 N GLY A 14 3.665 6.924 6.595 1.00 0.00 N ATOM 156 CA GLY A 14 2.965 7.218 7.828 1.00 0.00 C ATOM 157 C GLY A 14 1.524 6.746 7.812 1.00 0.00 C ATOM 158 O GLY A 14 1.199 5.723 8.415 1.00 0.00 O ATOM 0 H GLY A 14 3.681 7.683 5.914 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.488 6.745 8.659 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.989 8.293 8.007 1.00 0.00 H new ATOM 162 N ASP A 15 0.657 7.481 7.120 1.00 0.00 N ATOM 163 CA ASP A 15 -0.744 7.093 7.044 1.00 0.00 C ATOM 164 C ASP A 15 -0.953 6.071 5.949 1.00 0.00 C ATOM 165 O ASP A 15 -0.993 6.396 4.763 1.00 0.00 O ATOM 166 CB ASP A 15 -1.649 8.288 6.810 1.00 0.00 C ATOM 167 CG ASP A 15 -1.405 9.408 7.800 1.00 0.00 C ATOM 168 OD1 ASP A 15 -1.659 9.200 9.005 1.00 0.00 O ATOM 169 OD2 ASP A 15 -0.963 10.495 7.371 1.00 0.00 O ATOM 0 H ASP A 15 0.896 8.333 6.613 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.009 6.653 8.005 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.495 8.663 5.798 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.689 7.970 6.877 1.00 0.00 H new ATOM 174 N CYS A 16 -1.104 4.842 6.363 1.00 0.00 N ATOM 175 CA CYS A 16 -1.330 3.746 5.437 1.00 0.00 C ATOM 176 C CYS A 16 -2.769 3.732 4.939 1.00 0.00 C ATOM 177 O CYS A 16 -3.581 2.948 5.432 1.00 0.00 O ATOM 178 CB CYS A 16 -0.963 2.412 6.089 1.00 0.00 C ATOM 179 SG CYS A 16 -0.768 1.028 4.915 1.00 0.00 S ATOM 0 H CYS A 16 -1.075 4.565 7.344 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.685 3.895 4.571 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.033 2.536 6.643 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.734 2.152 6.814 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.456 -0.053 5.566 1.00 0.00 H new ATOM 184 N TYR A 17 -3.101 4.578 3.968 1.00 0.00 N ATOM 185 CA TYR A 17 -4.456 4.597 3.458 1.00 0.00 C ATOM 186 C TYR A 17 -4.703 3.346 2.629 1.00 0.00 C ATOM 187 O TYR A 17 -3.762 2.656 2.236 1.00 0.00 O ATOM 188 CB TYR A 17 -4.746 5.864 2.646 1.00 0.00 C ATOM 189 CG TYR A 17 -3.615 6.348 1.774 1.00 0.00 C ATOM 190 CD1 TYR A 17 -3.510 5.898 0.476 1.00 0.00 C ATOM 191 CD2 TYR A 17 -2.680 7.266 2.231 1.00 0.00 C ATOM 192 CE1 TYR A 17 -2.507 6.338 -0.358 1.00 0.00 C ATOM 193 CE2 TYR A 17 -1.665 7.714 1.406 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.584 7.248 0.110 1.00 0.00 C ATOM 195 OH TYR A 17 -0.581 7.693 -0.718 1.00 0.00 O ATOM 0 H TYR A 17 -2.463 5.243 3.531 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.141 4.607 4.306 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.615 5.679 2.015 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.017 6.663 3.336 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.230 5.184 0.105 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -2.746 7.635 3.244 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.444 5.972 -1.372 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.940 8.425 1.774 1.00 0.00 H new ATOM 0 HH TYR A 17 0.142 7.031 -0.741 1.00 0.00 H new ATOM 205 N PRO A 18 -5.973 3.001 2.402 1.00 0.00 N ATOM 206 CA PRO A 18 -6.339 1.788 1.674 1.00 0.00 C ATOM 207 C PRO A 18 -5.635 1.608 0.341 1.00 0.00 C ATOM 208 O PRO A 18 -5.233 0.492 0.008 1.00 0.00 O ATOM 209 CB PRO A 18 -7.849 1.929 1.487 1.00 0.00 C ATOM 210 CG PRO A 18 -8.284 2.757 2.645 1.00 0.00 C ATOM 211 CD PRO A 18 -7.164 3.730 2.886 1.00 0.00 C ATOM 0 HA PRO A 18 -6.036 0.900 2.229 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.090 2.411 0.540 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.343 0.957 1.484 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.216 3.278 2.427 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.463 2.139 3.525 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.315 4.661 2.340 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.076 3.989 3.941 1.00 0.00 H new ATOM 219 N GLU A 19 -5.520 2.662 -0.449 1.00 0.00 N ATOM 220 CA GLU A 19 -4.902 2.509 -1.758 1.00 0.00 C ATOM 221 C GLU A 19 -3.395 2.319 -1.666 1.00 0.00 C ATOM 222 O GLU A 19 -2.757 2.022 -2.676 1.00 0.00 O ATOM 223 CB GLU A 19 -5.233 3.682 -2.688 1.00 0.00 C ATOM 224 CG GLU A 19 -6.619 3.595 -3.299 1.00 0.00 C ATOM 225 CD GLU A 19 -6.687 2.617 -4.456 1.00 0.00 C ATOM 226 OE1 GLU A 19 -6.031 1.557 -4.377 1.00 0.00 O ATOM 227 OE2 GLU A 19 -7.397 2.911 -5.441 1.00 0.00 O ATOM 0 H GLU A 19 -5.835 3.605 -0.219 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.328 1.602 -2.188 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.148 4.614 -2.129 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.493 3.722 -3.488 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.332 3.294 -2.531 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.922 4.583 -3.645 1.00 0.00 H new ATOM 234 N CYS A 20 -2.811 2.437 -0.470 1.00 0.00 N ATOM 235 CA CYS A 20 -1.377 2.204 -0.361 1.00 0.00 C ATOM 236 C CYS A 20 -1.113 0.714 -0.633 1.00 0.00 C ATOM 237 O CYS A 20 -1.678 -0.142 0.047 1.00 0.00 O ATOM 238 CB CYS A 20 -0.849 2.583 1.039 1.00 0.00 C ATOM 239 SG CYS A 20 -0.802 4.377 1.422 1.00 0.00 S ATOM 0 H CYS A 20 -3.287 2.682 0.398 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.856 2.828 -1.087 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.470 2.088 1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.159 2.182 1.146 1.00 0.00 H new ATOM 244 N PRO A 21 -0.267 0.369 -1.621 1.00 0.00 N ATOM 245 CA PRO A 21 0.028 -1.033 -1.939 1.00 0.00 C ATOM 246 C PRO A 21 0.712 -1.760 -0.779 1.00 0.00 C ATOM 247 O PRO A 21 1.069 -1.148 0.229 1.00 0.00 O ATOM 248 CB PRO A 21 0.947 -0.959 -3.160 1.00 0.00 C ATOM 249 CG PRO A 21 1.468 0.436 -3.184 1.00 0.00 C ATOM 250 CD PRO A 21 0.434 1.298 -2.512 1.00 0.00 C ATOM 0 HA PRO A 21 -0.882 -1.601 -2.129 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.761 -1.680 -3.083 1.00 0.00 H new ATOM 0 HB3 PRO A 21 0.402 -1.190 -4.075 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.423 0.501 -2.663 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.641 0.767 -4.208 1.00 0.00 H new ATOM 0 HD2 PRO A 21 0.894 2.115 -1.957 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.245 1.747 -3.237 1.00 0.00 H new ATOM 258 N PRO A 22 0.882 -3.090 -0.895 1.00 0.00 N ATOM 259 CA PRO A 22 1.495 -3.913 0.150 1.00 0.00 C ATOM 260 C PRO A 22 2.942 -3.556 0.455 1.00 0.00 C ATOM 261 O PRO A 22 3.743 -3.279 -0.437 1.00 0.00 O ATOM 262 CB PRO A 22 1.425 -5.332 -0.408 1.00 0.00 C ATOM 263 CG PRO A 22 1.297 -5.143 -1.873 1.00 0.00 C ATOM 264 CD PRO A 22 0.465 -3.907 -2.038 1.00 0.00 C ATOM 0 HA PRO A 22 0.971 -3.770 1.095 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.319 -5.903 -0.157 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.574 -5.878 -0.001 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.274 -5.026 -2.342 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.820 -6.004 -2.341 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.663 -3.408 -2.987 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.602 -4.129 -2.011 1.00 0.00 H new ATOM 272 N GLY A 23 3.249 -3.592 1.736 1.00 0.00 N ATOM 273 CA GLY A 23 4.594 -3.299 2.204 1.00 0.00 C ATOM 274 C GLY A 23 5.039 -1.889 1.883 1.00 0.00 C ATOM 275 O GLY A 23 6.226 -1.577 1.965 1.00 0.00 O ATOM 0 H GLY A 23 2.585 -3.822 2.476 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.638 -3.451 3.282 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.291 -4.005 1.753 1.00 0.00 H new