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= 0.032 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 118:sc= 0.1 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 9 3.889 7.742 -1.504 1.00 0.00 N ATOM 103 CA PRO A 9 4.517 8.905 -0.880 1.00 0.00 C ATOM 104 C PRO A 9 4.715 8.728 0.623 1.00 0.00 C ATOM 105 O PRO A 9 4.378 7.693 1.196 1.00 0.00 O ATOM 106 CB PRO A 9 3.541 10.048 -1.195 1.00 0.00 C ATOM 107 CG PRO A 9 2.215 9.400 -1.367 1.00 0.00 C ATOM 108 CD PRO A 9 2.461 7.984 -1.811 1.00 0.00 C ATOM 0 HA PRO A 9 5.523 9.085 -1.259 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.519 10.779 -0.387 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.838 10.580 -2.099 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.655 9.417 -0.432 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.619 9.936 -2.106 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.817 7.284 -1.280 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.257 7.860 -2.875 1.00 0.00 H new ATOM 116 N SER A 10 5.218 9.777 1.250 1.00 0.00 N ATOM 117 CA SER A 10 5.420 9.804 2.692 1.00 0.00 C ATOM 118 C SER A 10 4.148 9.440 3.411 1.00 0.00 C ATOM 119 O SER A 10 4.151 8.681 4.380 1.00 0.00 O ATOM 120 CB SER A 10 5.865 11.184 3.139 1.00 0.00 C ATOM 121 OG SER A 10 7.108 11.541 2.559 1.00 0.00 O ATOM 0 H SER A 10 5.499 10.635 0.776 1.00 0.00 H new ATOM 0 HA SER A 10 6.194 9.076 2.936 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.109 11.919 2.863 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.949 11.206 4.226 1.00 0.00 H new ATOM 0 HG SER A 10 7.367 12.435 2.865 1.00 0.00 H new ATOM 127 N GLY A 11 3.062 10.000 2.920 1.00 0.00 N ATOM 128 CA GLY A 11 1.764 9.752 3.501 1.00 0.00 C ATOM 129 C GLY A 11 1.523 8.274 3.687 1.00 0.00 C ATOM 130 O GLY A 11 0.895 7.864 4.656 1.00 0.00 O ATOM 0 H GLY A 11 3.055 10.631 2.118 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.690 10.259 4.463 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.989 10.172 2.859 1.00 0.00 H new ATOM 134 N CYS A 12 2.046 7.467 2.765 1.00 0.00 N ATOM 135 CA CYS A 12 1.896 6.026 2.858 1.00 0.00 C ATOM 136 C CYS A 12 2.771 5.459 3.960 1.00 0.00 C ATOM 137 O CYS A 12 2.373 4.519 4.641 1.00 0.00 O ATOM 138 CB CYS A 12 2.236 5.330 1.536 1.00 0.00 C ATOM 139 SG CYS A 12 0.850 5.142 0.356 1.00 0.00 S ATOM 0 H CYS A 12 2.573 7.789 1.953 1.00 0.00 H new ATOM 0 HA CYS A 12 0.848 5.835 3.091 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.032 5.891 1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.634 4.340 1.760 1.00 0.00 H new ATOM 144 N SER A 13 3.968 6.023 4.145 1.00 0.00 N ATOM 145 CA SER A 13 4.862 5.524 5.177 1.00 0.00 C ATOM 146 C SER A 13 4.233 5.801 6.520 1.00 0.00 C ATOM 147 O SER A 13 4.156 4.926 7.385 1.00 0.00 O ATOM 148 CB SER A 13 6.233 6.198 5.078 1.00 0.00 C ATOM 149 OG SER A 13 6.525 6.571 3.742 1.00 0.00 O ATOM 0 H SER A 13 4.329 6.808 3.603 1.00 0.00 H new ATOM 0 HA SER A 13 5.013 4.452 5.049 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.255 7.080 5.718 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.002 5.519 5.445 1.00 0.00 H new ATOM 0 HG SER A 13 7.405 7.001 3.707 1.00 0.00 H new ATOM 155 N GLY A 14 3.718 7.003 6.653 1.00 0.00 N ATOM 156 CA GLY A 14 3.017 7.356 7.869 1.00 0.00 C ATOM 157 C GLY A 14 1.568 6.903 7.857 1.00 0.00 C ATOM 158 O GLY A 14 1.214 5.923 8.512 1.00 0.00 O ATOM 0 H GLY A 14 3.769 7.740 5.950 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.527 6.908 8.722 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.055 8.437 8.006 1.00 0.00 H new ATOM 162 N ASP A 15 0.730 7.605 7.101 1.00 0.00 N ATOM 163 CA ASP A 15 -0.673 7.237 7.012 1.00 0.00 C ATOM 164 C ASP A 15 -0.878 6.148 5.975 1.00 0.00 C ATOM 165 O ASP A 15 -0.896 6.398 4.771 1.00 0.00 O ATOM 166 CB ASP A 15 -1.544 8.434 6.682 1.00 0.00 C ATOM 167 CG ASP A 15 -1.346 9.584 7.647 1.00 0.00 C ATOM 168 OD1 ASP A 15 -1.286 9.331 8.869 1.00 0.00 O ATOM 169 OD2 ASP A 15 -1.252 10.739 7.181 1.00 0.00 O ATOM 0 H ASP A 15 0.996 8.421 6.549 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.971 6.859 7.990 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.322 8.772 5.670 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.591 8.131 6.694 1.00 0.00 H new ATOM 174 N CYS A 16 -1.063 4.951 6.465 1.00 0.00 N ATOM 175 CA CYS A 16 -1.301 3.801 5.611 1.00 0.00 C ATOM 176 C CYS A 16 -2.731 3.762 5.087 1.00 0.00 C ATOM 177 O CYS A 16 -3.550 2.991 5.593 1.00 0.00 O ATOM 178 CB CYS A 16 -0.953 2.497 6.331 1.00 0.00 C ATOM 179 SG CYS A 16 -0.803 1.060 5.215 1.00 0.00 S ATOM 0 H CYS A 16 -1.054 4.738 7.463 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.641 3.905 4.749 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.014 2.628 6.868 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.720 2.288 7.077 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.505 0.001 5.908 1.00 0.00 H new ATOM 184 N TYR A 17 -3.040 4.551 4.062 1.00 0.00 N ATOM 185 CA TYR A 17 -4.374 4.520 3.511 1.00 0.00 C ATOM 186 C TYR A 17 -4.553 3.226 2.726 1.00 0.00 C ATOM 187 O TYR A 17 -3.574 2.566 2.374 1.00 0.00 O ATOM 188 CB TYR A 17 -4.681 5.748 2.651 1.00 0.00 C ATOM 189 CG TYR A 17 -3.557 6.227 1.770 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.632 7.165 2.210 1.00 0.00 C ATOM 191 CD2 TYR A 17 -3.448 5.755 0.479 1.00 0.00 C ATOM 192 CE1 TYR A 17 -1.626 7.612 1.379 1.00 0.00 C ATOM 193 CE2 TYR A 17 -2.450 6.196 -0.365 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.539 7.125 0.090 1.00 0.00 C ATOM 195 OH TYR A 17 -0.542 7.571 -0.746 1.00 0.00 O ATOM 0 H TYR A 17 -2.397 5.202 3.611 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.090 4.550 4.332 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.541 5.521 2.020 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.975 6.565 3.309 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.701 7.550 3.217 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -4.159 5.025 0.121 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.911 8.339 1.735 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.383 5.817 -1.374 1.00 0.00 H new ATOM 0 HH TYR A 17 0.032 6.819 -1.001 1.00 0.00 H new ATOM 205 N PRO A 18 -5.800 2.810 2.494 1.00 0.00 N ATOM 206 CA PRO A 18 -6.098 1.550 1.807 1.00 0.00 C ATOM 207 C PRO A 18 -5.438 1.385 0.449 1.00 0.00 C ATOM 208 O PRO A 18 -4.996 0.287 0.111 1.00 0.00 O ATOM 209 CB PRO A 18 -7.621 1.569 1.669 1.00 0.00 C ATOM 210 CG PRO A 18 -8.085 2.449 2.779 1.00 0.00 C ATOM 211 CD PRO A 18 -7.024 3.502 2.933 1.00 0.00 C ATOM 0 HA PRO A 18 -5.703 0.708 2.376 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.927 1.960 0.698 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.040 0.566 1.756 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.051 2.897 2.546 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.211 1.882 3.701 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.234 4.378 2.320 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.945 3.846 3.964 1.00 0.00 H new ATOM 219 N GLU A 19 -5.394 2.437 -0.351 1.00 0.00 N ATOM 220 CA GLU A 19 -4.809 2.312 -1.681 1.00 0.00 C ATOM 221 C GLU A 19 -3.289 2.222 -1.644 1.00 0.00 C ATOM 222 O GLU A 19 -2.664 2.039 -2.688 1.00 0.00 O ATOM 223 CB GLU A 19 -5.240 3.455 -2.605 1.00 0.00 C ATOM 224 CG GLU A 19 -6.639 3.282 -3.165 1.00 0.00 C ATOM 225 CD GLU A 19 -6.743 2.103 -4.113 1.00 0.00 C ATOM 226 OE1 GLU A 19 -6.271 2.223 -5.264 1.00 0.00 O ATOM 227 OE2 GLU A 19 -7.296 1.060 -3.707 1.00 0.00 O ATOM 0 H GLU A 19 -5.745 3.365 -0.115 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.192 1.375 -2.085 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.190 4.395 -2.055 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.533 3.531 -3.431 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.342 3.146 -2.343 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.933 4.192 -3.688 1.00 0.00 H new ATOM 234 N CYS A 20 -2.675 2.336 -0.464 1.00 0.00 N ATOM 235 CA CYS A 20 -1.222 2.238 -0.412 1.00 0.00 C ATOM 236 C CYS A 20 -0.792 0.808 -0.782 1.00 0.00 C ATOM 237 O CYS A 20 -1.203 -0.147 -0.121 1.00 0.00 O ATOM 238 CB CYS A 20 -0.707 2.568 0.999 1.00 0.00 C ATOM 239 SG CYS A 20 -0.678 4.345 1.439 1.00 0.00 S ATOM 0 H CYS A 20 -3.140 2.490 0.431 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.800 2.952 -1.119 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.329 2.043 1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.303 2.171 1.099 1.00 0.00 H new ATOM 244 N PRO A 21 0.049 0.619 -1.827 1.00 0.00 N ATOM 245 CA PRO A 21 0.509 -0.722 -2.225 1.00 0.00 C ATOM 246 C PRO A 21 1.022 -1.555 -1.043 1.00 0.00 C ATOM 247 O PRO A 21 1.673 -1.030 -0.148 1.00 0.00 O ATOM 248 CB PRO A 21 1.665 -0.424 -3.177 1.00 0.00 C ATOM 249 CG PRO A 21 1.328 0.891 -3.779 1.00 0.00 C ATOM 250 CD PRO A 21 0.583 1.667 -2.723 1.00 0.00 C ATOM 0 HA PRO A 21 -0.301 -1.308 -2.659 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.616 -0.384 -2.645 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.759 -1.197 -3.940 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.230 1.420 -4.085 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.715 0.764 -4.671 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.243 2.352 -2.190 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.216 2.268 -3.157 1.00 0.00 H new ATOM 258 N PRO A 22 0.737 -2.872 -1.016 1.00 0.00 N ATOM 259 CA PRO A 22 1.184 -3.753 0.062 1.00 0.00 C ATOM 260 C PRO A 22 2.642 -3.540 0.457 1.00 0.00 C ATOM 261 O PRO A 22 3.519 -3.355 -0.387 1.00 0.00 O ATOM 262 CB PRO A 22 1.016 -5.145 -0.530 1.00 0.00 C ATOM 263 CG PRO A 22 -0.127 -5.008 -1.463 1.00 0.00 C ATOM 264 CD PRO A 22 -0.051 -3.609 -2.018 1.00 0.00 C ATOM 0 HA PRO A 22 0.616 -3.572 0.975 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.918 -5.468 -1.050 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.812 -5.885 0.244 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.068 -5.747 -2.262 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.073 -5.171 -0.946 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.431 -3.593 -2.996 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.043 -3.175 -2.144 1.00 0.00 H new ATOM 272 N GLY A 23 2.874 -3.589 1.754 1.00 0.00 N ATOM 273 CA GLY A 23 4.222 -3.422 2.297 1.00 0.00 C ATOM 274 C GLY A 23 4.847 -2.074 1.965 1.00 0.00 C ATOM 275 O GLY A 23 6.051 -1.884 2.142 1.00 0.00 O ATOM 0 H GLY A 23 2.151 -3.743 2.457 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.186 -3.540 3.380 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.862 -4.215 1.911 1.00 0.00 H new