USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 90 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= 0.00931 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N CYS A 8 0.259 2.525 0.676 1.00 0.00 N ATOM 93 CA CYS A 8 1.264 2.148 1.639 1.00 0.00 C ATOM 94 C CYS A 8 2.572 2.872 1.364 1.00 0.00 C ATOM 95 O CYS A 8 2.761 3.380 0.260 1.00 0.00 O ATOM 96 CB CYS A 8 1.464 0.645 1.617 1.00 0.00 C ATOM 97 SG CYS A 8 0.144 -0.303 2.441 1.00 0.00 S ATOM 0 HA CYS A 8 0.924 2.440 2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.538 0.316 0.581 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.415 0.410 2.095 1.00 0.00 H new ATOM 102 N PRO A 9 3.494 2.930 2.357 1.00 0.00 N ATOM 103 CA PRO A 9 4.799 3.572 2.231 1.00 0.00 C ATOM 104 C PRO A 9 5.268 3.695 0.791 1.00 0.00 C ATOM 105 O PRO A 9 4.682 3.117 -0.121 1.00 0.00 O ATOM 106 CB PRO A 9 5.708 2.647 3.044 1.00 0.00 C ATOM 107 CG PRO A 9 4.806 1.944 4.023 1.00 0.00 C ATOM 108 CD PRO A 9 3.375 2.323 3.686 1.00 0.00 C ATOM 0 HA PRO A 9 4.790 4.603 2.585 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.217 1.932 2.398 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.481 3.215 3.562 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.941 0.864 3.960 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.049 2.236 5.045 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.720 1.452 3.674 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.962 3.022 4.413 1.00 0.00 H new ATOM 116 N SER A 10 6.344 4.425 0.577 1.00 0.00 N ATOM 117 CA SER A 10 6.863 4.587 -0.763 1.00 0.00 C ATOM 118 C SER A 10 7.094 3.236 -1.414 1.00 0.00 C ATOM 119 O SER A 10 7.895 2.436 -0.929 1.00 0.00 O ATOM 120 CB SER A 10 8.179 5.355 -0.725 1.00 0.00 C ATOM 121 OG SER A 10 8.081 6.504 0.098 1.00 0.00 O ATOM 0 H SER A 10 6.870 4.909 1.305 1.00 0.00 H new ATOM 0 HA SER A 10 6.130 5.144 -1.346 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.971 4.705 -0.353 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.459 5.652 -1.736 1.00 0.00 H new ATOM 0 HG SER A 10 8.940 6.976 0.105 1.00 0.00 H new ATOM 127 N GLY A 11 6.460 3.016 -2.556 1.00 0.00 N ATOM 128 CA GLY A 11 6.719 1.786 -3.271 1.00 0.00 C ATOM 129 C GLY A 11 6.141 0.557 -2.611 1.00 0.00 C ATOM 130 O GLY A 11 6.478 -0.558 -3.007 1.00 0.00 O ATOM 0 H GLY A 11 5.788 3.649 -2.991 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.311 1.871 -4.278 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.797 1.658 -3.374 1.00 0.00 H new ATOM 134 N CYS A 12 5.282 0.717 -1.608 1.00 0.00 N ATOM 135 CA CYS A 12 4.710 -0.444 -0.951 1.00 0.00 C ATOM 136 C CYS A 12 3.663 -1.099 -1.837 1.00 0.00 C ATOM 137 O CYS A 12 3.056 -0.442 -2.682 1.00 0.00 O ATOM 138 CB CYS A 12 4.081 -0.049 0.373 1.00 0.00 C ATOM 139 SG CYS A 12 3.737 -1.463 1.468 1.00 0.00 S ATOM 0 H CYS A 12 4.975 1.618 -1.242 1.00 0.00 H new ATOM 0 HA CYS A 12 5.513 -1.157 -0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.745 0.645 0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.150 0.484 0.179 1.00 0.00 H new ATOM 144 N SER A 13 3.423 -2.383 -1.618 1.00 0.00 N ATOM 145 CA SER A 13 2.411 -3.105 -2.375 1.00 0.00 C ATOM 146 C SER A 13 0.998 -2.673 -1.955 1.00 0.00 C ATOM 147 O SER A 13 0.645 -2.727 -0.778 1.00 0.00 O ATOM 148 CB SER A 13 2.602 -4.610 -2.218 1.00 0.00 C ATOM 149 OG SER A 13 3.739 -5.055 -2.936 1.00 0.00 O ATOM 0 H SER A 13 3.914 -2.946 -0.924 1.00 0.00 H new ATOM 0 HA SER A 13 2.528 -2.858 -3.430 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.714 -4.858 -1.162 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.714 -5.132 -2.575 1.00 0.00 H new ATOM 0 HG SER A 13 3.842 -6.023 -2.819 1.00 0.00 H new ATOM 155 N GLY A 14 0.208 -2.236 -2.924 1.00 0.00 N ATOM 156 CA GLY A 14 -1.153 -1.787 -2.642 1.00 0.00 C ATOM 157 C GLY A 14 -1.950 -2.769 -1.813 1.00 0.00 C ATOM 158 O GLY A 14 -2.651 -2.383 -0.877 1.00 0.00 O ATOM 0 H GLY A 14 0.480 -2.182 -3.906 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.111 -0.831 -2.119 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.673 -1.613 -3.584 1.00 0.00 H new ATOM 162 N ASP A 15 -1.877 -4.030 -2.187 1.00 0.00 N ATOM 163 CA ASP A 15 -2.635 -5.082 -1.509 1.00 0.00 C ATOM 164 C ASP A 15 -2.120 -5.294 -0.091 1.00 0.00 C ATOM 165 O ASP A 15 -2.739 -6.002 0.704 1.00 0.00 O ATOM 166 CB ASP A 15 -2.569 -6.404 -2.285 1.00 0.00 C ATOM 167 CG ASP A 15 -3.878 -7.170 -2.232 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.933 -6.530 -2.042 1.00 0.00 O ATOM 169 OD2 ASP A 15 -3.847 -8.409 -2.384 1.00 0.00 O ATOM 0 H ASP A 15 -1.299 -4.361 -2.960 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.674 -4.756 -1.465 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.312 -6.200 -3.324 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.771 -7.024 -1.875 1.00 0.00 H new ATOM 174 N CYS A 16 -1.007 -4.646 0.234 1.00 0.00 N ATOM 175 CA CYS A 16 -0.450 -4.740 1.577 1.00 0.00 C ATOM 176 C CYS A 16 -1.176 -3.756 2.496 1.00 0.00 C ATOM 177 O CYS A 16 -0.916 -3.707 3.698 1.00 0.00 O ATOM 178 CB CYS A 16 1.055 -4.443 1.582 1.00 0.00 C ATOM 179 SG CYS A 16 2.082 -5.698 0.744 1.00 0.00 S ATOM 0 H CYS A 16 -0.477 -4.056 -0.407 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.590 -5.759 1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.223 -3.478 1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.390 -4.350 2.615 1.00 0.00 H new ATOM 184 N TYR A 17 -2.116 -2.995 1.922 1.00 0.00 N ATOM 185 CA TYR A 17 -2.916 -2.041 2.663 1.00 0.00 C ATOM 186 C TYR A 17 -4.053 -2.777 3.383 1.00 0.00 C ATOM 187 O TYR A 17 -4.566 -3.757 2.844 1.00 0.00 O ATOM 188 CB TYR A 17 -3.482 -1.031 1.668 1.00 0.00 C ATOM 189 CG TYR A 17 -3.835 0.285 2.295 1.00 0.00 C ATOM 190 CD1 TYR A 17 -5.093 0.511 2.823 1.00 0.00 C ATOM 191 CD2 TYR A 17 -2.886 1.285 2.396 1.00 0.00 C ATOM 192 CE1 TYR A 17 -5.396 1.708 3.442 1.00 0.00 C ATOM 193 CE2 TYR A 17 -3.177 2.484 2.999 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.433 2.694 3.527 1.00 0.00 C ATOM 195 OH TYR A 17 -4.729 3.888 4.141 1.00 0.00 O ATOM 0 H TYR A 17 -2.336 -3.032 0.927 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.312 -1.527 3.411 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.752 -0.864 0.876 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.371 -1.452 1.199 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -5.848 -0.258 2.750 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.898 1.120 1.993 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.380 1.872 3.857 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.426 3.258 3.059 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.942 4.472 4.117 1.00 0.00 H new ATOM 205 N PRO A 18 -4.498 -2.350 4.588 1.00 0.00 N ATOM 206 CA PRO A 18 -3.983 -1.204 5.342 1.00 0.00 C ATOM 207 C PRO A 18 -2.843 -1.593 6.263 1.00 0.00 C ATOM 208 O PRO A 18 -2.444 -0.814 7.128 1.00 0.00 O ATOM 209 CB PRO A 18 -5.170 -0.791 6.224 1.00 0.00 C ATOM 210 CG PRO A 18 -6.174 -1.899 6.144 1.00 0.00 C ATOM 211 CD PRO A 18 -5.571 -3.005 5.327 1.00 0.00 C ATOM 0 HA PRO A 18 -3.608 -0.431 4.671 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.850 -0.633 7.254 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.602 0.148 5.877 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.429 -2.256 7.142 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.098 -1.545 5.686 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.189 -3.806 5.959 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.304 -3.451 4.655 1.00 0.00 H new ATOM 219 N GLU A 19 -2.333 -2.804 6.100 1.00 0.00 N ATOM 220 CA GLU A 19 -1.259 -3.282 6.947 1.00 0.00 C ATOM 221 C GLU A 19 -0.011 -2.432 6.741 1.00 0.00 C ATOM 222 O GLU A 19 0.635 -2.010 7.699 1.00 0.00 O ATOM 223 CB GLU A 19 -0.992 -4.765 6.666 1.00 0.00 C ATOM 224 CG GLU A 19 0.039 -5.379 7.593 1.00 0.00 C ATOM 225 CD GLU A 19 -0.186 -6.856 7.852 1.00 0.00 C ATOM 226 OE1 GLU A 19 -0.981 -7.185 8.756 1.00 0.00 O ATOM 227 OE2 GLU A 19 0.441 -7.684 7.156 1.00 0.00 O ATOM 0 H GLU A 19 -2.646 -3.468 5.392 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.551 -3.190 7.993 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.927 -5.318 6.757 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.655 -4.877 5.635 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.031 -5.240 7.163 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.026 -4.845 8.543 1.00 0.00 H new ATOM 234 N CYS A 20 0.308 -2.175 5.479 1.00 0.00 N ATOM 235 CA CYS A 20 1.463 -1.364 5.110 1.00 0.00 C ATOM 236 C CYS A 20 2.716 -1.701 5.926 1.00 0.00 C ATOM 237 O CYS A 20 3.426 -0.804 6.382 1.00 0.00 O ATOM 238 CB CYS A 20 1.126 0.116 5.285 1.00 0.00 C ATOM 239 SG CYS A 20 -0.186 0.711 4.170 1.00 0.00 S ATOM 0 H CYS A 20 -0.226 -2.522 4.682 1.00 0.00 H new ATOM 0 HA CYS A 20 1.689 -1.587 4.067 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.819 0.289 6.316 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.027 0.706 5.117 1.00 0.00 H new ATOM 244 N PRO A 21 3.025 -2.994 6.098 1.00 0.00 N ATOM 245 CA PRO A 21 4.209 -3.427 6.833 1.00 0.00 C ATOM 246 C PRO A 21 5.450 -3.325 5.948 1.00 0.00 C ATOM 247 O PRO A 21 5.342 -3.434 4.729 1.00 0.00 O ATOM 248 CB PRO A 21 3.894 -4.890 7.153 1.00 0.00 C ATOM 249 CG PRO A 21 3.085 -5.330 5.987 1.00 0.00 C ATOM 250 CD PRO A 21 2.264 -4.133 5.570 1.00 0.00 C ATOM 0 HA PRO A 21 4.417 -2.827 7.719 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.802 -5.483 7.259 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.340 -4.987 8.086 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.727 -5.665 5.172 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.443 -6.169 6.253 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.158 -4.077 4.487 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.258 -4.171 5.987 1.00 0.00 H new ATOM 258 N PRO A 22 6.644 -3.108 6.523 1.00 0.00 N ATOM 259 CA PRO A 22 7.855 -2.986 5.717 1.00 0.00 C ATOM 260 C PRO A 22 8.096 -4.209 4.843 1.00 0.00 C ATOM 261 O PRO A 22 8.290 -4.105 3.632 1.00 0.00 O ATOM 262 CB PRO A 22 8.993 -2.809 6.729 1.00 0.00 C ATOM 263 CG PRO A 22 8.396 -2.932 8.097 1.00 0.00 C ATOM 264 CD PRO A 22 6.896 -2.957 7.967 1.00 0.00 C ATOM 0 HA PRO A 22 7.778 -2.148 5.024 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.764 -3.565 6.577 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.471 -1.837 6.604 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.749 -3.842 8.583 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.708 -2.095 8.722 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.464 -3.783 8.532 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.451 -2.040 8.352 1.00 0.00 H new ATOM 272 N GLY A 23 8.089 -5.359 5.478 1.00 0.00 N ATOM 273 CA GLY A 23 8.311 -6.617 4.788 1.00 0.00 C ATOM 274 C GLY A 23 7.458 -6.735 3.536 1.00 0.00 C ATOM 275 O GLY A 23 7.960 -7.024 2.450 1.00 0.00 O ATOM 0 H GLY A 23 7.931 -5.453 6.481 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.364 -6.703 4.519 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.085 -7.445 5.460 1.00 0.00 H new ATOM 279 N CYS A 24 6.166 -6.489 3.700 1.00 0.00 N ATOM 280 CA CYS A 24 5.217 -6.540 2.600 1.00 0.00 C ATOM 281 C CYS A 24 5.502 -5.423 1.597 1.00 0.00 C ATOM 282 O CYS A 24 5.201 -5.545 0.409 1.00 0.00 O ATOM 283 CB CYS A 24 3.808 -6.407 3.164 1.00 0.00 C ATOM 284 SG CYS A 24 2.468 -7.112 2.148 1.00 0.00 S ATOM 0 H CYS A 24 5.748 -6.249 4.599 1.00 0.00 H new ATOM 0 HA CYS A 24 5.312 -7.491 2.076 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.784 -6.885 4.143 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.599 -5.349 3.321 1.00 0.00 H new ATOM 289 N CYS A 25 6.072 -4.327 2.096 1.00 0.00 N ATOM 290 CA CYS A 25 6.394 -3.170 1.268 1.00 0.00 C ATOM 291 C CYS A 25 7.616 -3.418 0.395 1.00 0.00 C ATOM 292 O CYS A 25 7.649 -3.026 -0.771 1.00 0.00 O ATOM 293 CB CYS A 25 6.649 -1.968 2.166 1.00 0.00 C ATOM 294 SG CYS A 25 5.143 -1.277 2.917 1.00 0.00 S ATOM 0 H CYS A 25 6.321 -4.218 3.079 1.00 0.00 H new ATOM 0 HA CYS A 25 5.547 -2.982 0.608 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.338 -2.259 2.959 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.143 -1.190 1.584 1.00 0.00 H new