USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 88 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 8 CYS SG : rot 180:sc= 0 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 -52:sc= -0.205 USER MOD Single : A 17 TYR OH : rot 180:sc= -4.31! USER MOD ----------------------------------------------------------------- ATOM 92 N CYS A 8 0.456 -6.155 -3.482 1.00 0.00 N ATOM 93 CA CYS A 8 -0.033 -5.033 -2.699 1.00 0.00 C ATOM 94 C CYS A 8 -1.419 -5.325 -2.161 1.00 0.00 C ATOM 95 O CYS A 8 -2.308 -5.725 -2.912 1.00 0.00 O ATOM 96 CB CYS A 8 -0.106 -3.766 -3.539 1.00 0.00 C ATOM 97 SG CYS A 8 1.405 -3.397 -4.492 1.00 0.00 S ATOM 0 HA CYS A 8 0.667 -4.885 -1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.944 -3.853 -4.231 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.321 -2.923 -2.883 1.00 0.00 H new ATOM 0 HG CYS A 8 1.233 -2.302 -5.171 1.00 0.00 H new ATOM 102 N PRO A 9 -1.643 -5.109 -0.857 1.00 0.00 N ATOM 103 CA PRO A 9 -2.947 -5.338 -0.264 1.00 0.00 C ATOM 104 C PRO A 9 -4.002 -4.516 -0.979 1.00 0.00 C ATOM 105 O PRO A 9 -3.772 -3.364 -1.338 1.00 0.00 O ATOM 106 CB PRO A 9 -2.786 -4.876 1.184 1.00 0.00 C ATOM 107 CG PRO A 9 -1.324 -4.915 1.439 1.00 0.00 C ATOM 108 CD PRO A 9 -0.668 -4.608 0.127 1.00 0.00 C ATOM 0 HA PRO A 9 -3.267 -6.378 -0.334 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.185 -3.871 1.324 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.324 -5.531 1.869 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.041 -4.185 2.197 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.018 -5.894 1.809 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.486 -3.540 0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.296 -5.108 0.031 1.00 0.00 H new ATOM 116 N SER A 10 -5.151 -5.118 -1.190 1.00 0.00 N ATOM 117 CA SER A 10 -6.261 -4.459 -1.871 1.00 0.00 C ATOM 118 C SER A 10 -6.499 -3.060 -1.314 1.00 0.00 C ATOM 119 O SER A 10 -6.896 -2.137 -2.034 1.00 0.00 O ATOM 120 CB SER A 10 -7.534 -5.297 -1.744 1.00 0.00 C ATOM 121 OG SER A 10 -7.694 -5.789 -0.424 1.00 0.00 O ATOM 0 H SER A 10 -5.350 -6.075 -0.898 1.00 0.00 H new ATOM 0 HA SER A 10 -5.998 -4.365 -2.925 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.399 -4.693 -2.017 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.494 -6.132 -2.444 1.00 0.00 H new ATOM 0 HG SER A 10 -8.516 -6.320 -0.370 1.00 0.00 H new ATOM 127 N VAL A 11 -6.249 -2.914 -0.025 1.00 0.00 N ATOM 128 CA VAL A 11 -6.430 -1.635 0.642 1.00 0.00 C ATOM 129 C VAL A 11 -5.574 -0.570 -0.017 1.00 0.00 C ATOM 130 O VAL A 11 -5.915 0.612 0.004 1.00 0.00 O ATOM 131 CB VAL A 11 -6.092 -1.684 2.149 1.00 0.00 C ATOM 132 CG1 VAL A 11 -7.228 -2.320 2.936 1.00 0.00 C ATOM 133 CG2 VAL A 11 -4.775 -2.408 2.418 1.00 0.00 C ATOM 0 H VAL A 11 -5.920 -3.665 0.582 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.488 -1.391 0.546 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.969 -0.655 2.486 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.968 -2.344 3.994 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.138 -1.735 2.799 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.393 -3.337 2.580 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.578 -2.418 3.490 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.841 -3.432 2.051 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.964 -1.891 1.905 1.00 0.00 H new ATOM 143 N CYS A 12 -4.469 -0.991 -0.616 1.00 0.00 N ATOM 144 CA CYS A 12 -3.591 -0.066 -1.292 1.00 0.00 C ATOM 145 C CYS A 12 -4.237 0.429 -2.574 1.00 0.00 C ATOM 146 O CYS A 12 -3.926 1.518 -3.056 1.00 0.00 O ATOM 147 CB CYS A 12 -2.249 -0.728 -1.583 1.00 0.00 C ATOM 148 SG CYS A 12 -1.157 -0.828 -0.135 1.00 0.00 S ATOM 0 H CYS A 12 -4.166 -1.965 -0.644 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.415 0.792 -0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.425 -1.734 -1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.742 -0.172 -2.372 1.00 0.00 H new ATOM 153 N SER A 13 -5.176 -0.352 -3.099 1.00 0.00 N ATOM 154 CA SER A 13 -5.894 0.052 -4.289 1.00 0.00 C ATOM 155 C SER A 13 -6.788 1.213 -3.901 1.00 0.00 C ATOM 156 O SER A 13 -6.983 2.159 -4.666 1.00 0.00 O ATOM 157 CB SER A 13 -6.725 -1.105 -4.847 1.00 0.00 C ATOM 158 OG SER A 13 -6.826 -1.026 -6.258 1.00 0.00 O ATOM 0 H SER A 13 -5.451 -1.258 -2.719 1.00 0.00 H new ATOM 0 HA SER A 13 -5.195 0.348 -5.072 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.269 -2.054 -4.564 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.722 -1.087 -4.406 1.00 0.00 H new ATOM 0 HG SER A 13 -7.360 -1.777 -6.590 1.00 0.00 H new ATOM 164 N GLY A 14 -7.301 1.142 -2.673 1.00 0.00 N ATOM 165 CA GLY A 14 -8.135 2.202 -2.160 1.00 0.00 C ATOM 166 C GLY A 14 -7.369 3.167 -1.269 1.00 0.00 C ATOM 167 O GLY A 14 -6.935 4.223 -1.729 1.00 0.00 O ATOM 0 H GLY A 14 -7.150 0.366 -2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.572 2.752 -2.994 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.961 1.769 -1.596 1.00 0.00 H new ATOM 171 N ASP A 15 -7.202 2.813 0.009 1.00 0.00 N ATOM 172 CA ASP A 15 -6.488 3.664 0.943 1.00 0.00 C ATOM 173 C ASP A 15 -4.986 3.522 0.825 1.00 0.00 C ATOM 174 O ASP A 15 -4.406 2.501 1.193 1.00 0.00 O ATOM 175 CB ASP A 15 -6.905 3.396 2.364 1.00 0.00 C ATOM 176 CG ASP A 15 -8.405 3.234 2.522 1.00 0.00 C ATOM 177 OD1 ASP A 15 -9.155 3.888 1.767 1.00 0.00 O ATOM 178 OD2 ASP A 15 -8.829 2.455 3.402 1.00 0.00 O ATOM 0 H ASP A 15 -7.553 1.944 0.412 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.754 4.687 0.678 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.408 2.493 2.718 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.565 4.216 2.997 1.00 0.00 H new ATOM 183 N CYS A 16 -4.375 4.561 0.331 1.00 0.00 N ATOM 184 CA CYS A 16 -2.928 4.609 0.168 1.00 0.00 C ATOM 185 C CYS A 16 -2.224 4.998 1.463 1.00 0.00 C ATOM 186 O CYS A 16 -1.375 5.891 1.468 1.00 0.00 O ATOM 187 CB CYS A 16 -2.580 5.573 -0.962 1.00 0.00 C ATOM 188 SG CYS A 16 -0.838 5.549 -1.512 1.00 0.00 S ATOM 0 H CYS A 16 -4.857 5.407 0.026 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.574 3.611 -0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.216 5.346 -1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.827 6.585 -0.641 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.056 5.692 -0.483 1.00 0.00 H new ATOM 193 N TYR A 17 -2.576 4.341 2.561 1.00 0.00 N ATOM 194 CA TYR A 17 -1.957 4.663 3.843 1.00 0.00 C ATOM 195 C TYR A 17 -0.491 4.223 3.890 1.00 0.00 C ATOM 196 O TYR A 17 -0.059 3.356 3.130 1.00 0.00 O ATOM 197 CB TYR A 17 -2.698 4.083 5.067 1.00 0.00 C ATOM 198 CG TYR A 17 -3.684 2.955 4.849 1.00 0.00 C ATOM 199 CD1 TYR A 17 -3.323 1.802 4.167 1.00 0.00 C ATOM 200 CD2 TYR A 17 -4.967 3.014 5.397 1.00 0.00 C ATOM 201 CE1 TYR A 17 -4.193 0.758 4.031 1.00 0.00 C ATOM 202 CE2 TYR A 17 -5.852 1.965 5.254 1.00 0.00 C ATOM 203 CZ TYR A 17 -5.460 0.837 4.573 1.00 0.00 C ATOM 204 OH TYR A 17 -6.332 -0.217 4.443 1.00 0.00 O ATOM 0 H TYR A 17 -3.272 3.596 2.593 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.022 5.749 3.910 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.946 3.733 5.774 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.233 4.902 5.549 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.336 1.729 3.736 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.272 3.895 5.942 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.889 -0.131 3.498 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.845 2.030 5.674 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.179 0.003 4.883 1.00 0.00 H new ATOM 214 N PRO A 18 0.290 4.850 4.793 1.00 0.00 N ATOM 215 CA PRO A 18 1.721 4.576 4.974 1.00 0.00 C ATOM 216 C PRO A 18 2.099 3.096 4.933 1.00 0.00 C ATOM 217 O PRO A 18 3.268 2.767 4.731 1.00 0.00 O ATOM 218 CB PRO A 18 2.002 5.137 6.364 1.00 0.00 C ATOM 219 CG PRO A 18 1.041 6.261 6.527 1.00 0.00 C ATOM 220 CD PRO A 18 -0.175 5.912 5.707 1.00 0.00 C ATOM 0 HA PRO A 18 2.300 5.017 4.163 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.856 4.378 7.133 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.032 5.483 6.449 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.776 6.395 7.576 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.481 7.199 6.188 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.993 5.563 6.338 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.544 6.777 5.156 1.00 0.00 H new ATOM 228 N GLU A 19 1.137 2.202 5.137 1.00 0.00 N ATOM 229 CA GLU A 19 1.452 0.767 5.128 1.00 0.00 C ATOM 230 C GLU A 19 1.798 0.300 3.719 1.00 0.00 C ATOM 231 O GLU A 19 2.506 -0.691 3.538 1.00 0.00 O ATOM 232 CB GLU A 19 0.294 -0.079 5.688 1.00 0.00 C ATOM 233 CG GLU A 19 0.537 -0.574 7.104 1.00 0.00 C ATOM 234 CD GLU A 19 0.917 -2.041 7.152 1.00 0.00 C ATOM 235 OE1 GLU A 19 2.126 -2.344 7.080 1.00 0.00 O ATOM 236 OE2 GLU A 19 0.005 -2.888 7.258 1.00 0.00 O ATOM 0 H GLU A 19 0.157 2.430 5.307 1.00 0.00 H new ATOM 0 HA GLU A 19 2.317 0.626 5.776 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.621 0.514 5.670 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.131 -0.936 5.035 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.330 0.018 7.561 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.362 -0.416 7.700 1.00 0.00 H new ATOM 243 N CYS A 20 1.283 1.011 2.729 1.00 0.00 N ATOM 244 CA CYS A 20 1.520 0.671 1.339 1.00 0.00 C ATOM 245 C CYS A 20 2.978 0.884 0.951 1.00 0.00 C ATOM 246 O CYS A 20 3.516 1.981 1.099 1.00 0.00 O ATOM 247 CB CYS A 20 0.624 1.528 0.456 1.00 0.00 C ATOM 248 SG CYS A 20 -1.132 1.078 0.554 1.00 0.00 S ATOM 0 H CYS A 20 0.694 1.833 2.866 1.00 0.00 H new ATOM 0 HA CYS A 20 1.289 -0.385 1.200 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.739 2.574 0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.956 1.441 -0.578 1.00 0.00 H new ATOM 253 N PRO A 21 3.637 -0.165 0.428 1.00 0.00 N ATOM 254 CA PRO A 21 5.027 -0.071 0.004 1.00 0.00 C ATOM 255 C PRO A 21 5.178 0.778 -1.256 1.00 0.00 C ATOM 256 O PRO A 21 4.192 1.225 -1.842 1.00 0.00 O ATOM 257 CB PRO A 21 5.442 -1.521 -0.253 1.00 0.00 C ATOM 258 CG PRO A 21 4.176 -2.274 -0.472 1.00 0.00 C ATOM 259 CD PRO A 21 3.071 -1.508 0.211 1.00 0.00 C ATOM 0 HA PRO A 21 5.651 0.416 0.753 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.095 -1.592 -1.123 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.995 -1.925 0.595 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.970 -2.377 -1.537 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.253 -3.282 -0.064 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.175 -1.466 -0.408 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.786 -1.976 1.153 1.00 0.00 H new ATOM 267 N PRO A 22 6.425 1.016 -1.671 1.00 0.00 N ATOM 268 CA PRO A 22 6.744 1.821 -2.851 1.00 0.00 C ATOM 269 C PRO A 22 6.130 1.290 -4.145 1.00 0.00 C ATOM 270 O PRO A 22 6.374 0.156 -4.555 1.00 0.00 O ATOM 271 CB PRO A 22 8.280 1.763 -2.929 1.00 0.00 C ATOM 272 CG PRO A 22 8.717 1.390 -1.558 1.00 0.00 C ATOM 273 CD PRO A 22 7.629 0.519 -1.011 1.00 0.00 C ATOM 0 HA PRO A 22 6.337 2.827 -2.752 1.00 0.00 H new ATOM 0 HB2 PRO A 22 8.611 1.028 -3.663 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.697 2.724 -3.229 1.00 0.00 H new ATOM 0 HG2 PRO A 22 9.669 0.860 -1.581 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.860 2.275 -0.938 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.805 -0.532 -1.238 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.555 0.603 0.073 1.00 0.00 H new ATOM 281 N GLY A 23 5.378 2.163 -4.800 1.00 0.00 N ATOM 282 CA GLY A 23 4.764 1.856 -6.078 1.00 0.00 C ATOM 283 C GLY A 23 3.483 1.056 -6.009 1.00 0.00 C ATOM 284 O GLY A 23 2.972 0.630 -7.045 1.00 0.00 O ATOM 0 H GLY A 23 5.178 3.103 -4.458 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.560 2.792 -6.597 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.483 1.306 -6.684 1.00 0.00 H new