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 -49:sc= -0.221 USER MOD Single : A 17 TYR OH : rot 180:sc= -3.42! USER MOD ----------------------------------------------------------------- ATOM 92 N CYS A 8 0.549 -6.109 -3.398 1.00 0.00 N ATOM 93 CA CYS A 8 -0.044 -4.964 -2.736 1.00 0.00 C ATOM 94 C CYS A 8 -1.401 -5.315 -2.170 1.00 0.00 C ATOM 95 O CYS A 8 -2.291 -5.743 -2.905 1.00 0.00 O ATOM 96 CB CYS A 8 -0.227 -3.796 -3.687 1.00 0.00 C ATOM 97 SG CYS A 8 1.248 -3.376 -4.674 1.00 0.00 S ATOM 0 HA CYS A 8 0.642 -4.680 -1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.049 -4.024 -4.366 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.523 -2.919 -3.111 1.00 0.00 H new ATOM 0 HG CYS A 8 0.978 -2.369 -5.450 1.00 0.00 H new ATOM 102 N PRO A 9 -1.608 -5.105 -0.869 1.00 0.00 N ATOM 103 CA PRO A 9 -2.893 -5.372 -0.256 1.00 0.00 C ATOM 104 C PRO A 9 -3.970 -4.569 -0.962 1.00 0.00 C ATOM 105 O PRO A 9 -3.754 -3.419 -1.336 1.00 0.00 O ATOM 106 CB PRO A 9 -2.718 -4.907 1.190 1.00 0.00 C ATOM 107 CG PRO A 9 -1.251 -4.905 1.413 1.00 0.00 C ATOM 108 CD PRO A 9 -0.638 -4.561 0.090 1.00 0.00 C ATOM 0 HA PRO A 9 -3.193 -6.418 -0.315 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.142 -3.914 1.340 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.223 -5.578 1.885 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.972 -4.177 2.174 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.907 -5.879 1.762 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.511 -3.485 -0.029 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.346 -5.013 -0.030 1.00 0.00 H new ATOM 116 N SER A 10 -5.117 -5.179 -1.152 1.00 0.00 N ATOM 117 CA SER A 10 -6.238 -4.529 -1.827 1.00 0.00 C ATOM 118 C SER A 10 -6.474 -3.127 -1.275 1.00 0.00 C ATOM 119 O SER A 10 -6.884 -2.207 -1.994 1.00 0.00 O ATOM 120 CB SER A 10 -7.508 -5.370 -1.685 1.00 0.00 C ATOM 121 OG SER A 10 -7.327 -6.666 -2.232 1.00 0.00 O ATOM 0 H SER A 10 -5.308 -6.134 -0.849 1.00 0.00 H new ATOM 0 HA SER A 10 -5.987 -4.442 -2.884 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.778 -5.451 -0.632 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.336 -4.872 -2.189 1.00 0.00 H new ATOM 0 HG SER A 10 -8.152 -7.184 -2.127 1.00 0.00 H new ATOM 127 N VAL A 11 -6.204 -2.976 0.007 1.00 0.00 N ATOM 128 CA VAL A 11 -6.377 -1.698 0.677 1.00 0.00 C ATOM 129 C VAL A 11 -5.533 -0.626 0.009 1.00 0.00 C ATOM 130 O VAL A 11 -5.874 0.555 0.047 1.00 0.00 O ATOM 131 CB VAL A 11 -6.024 -1.763 2.179 1.00 0.00 C ATOM 132 CG1 VAL A 11 -7.120 -2.485 2.949 1.00 0.00 C ATOM 133 CG2 VAL A 11 -4.676 -2.431 2.418 1.00 0.00 C ATOM 0 H VAL A 11 -5.862 -3.725 0.609 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.434 -1.445 0.593 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.949 -0.738 2.543 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.857 -2.523 4.006 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.062 -1.950 2.828 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.227 -3.499 2.565 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.467 -2.456 3.487 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.700 -3.449 2.029 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.895 -1.867 1.908 1.00 0.00 H new ATOM 143 N CYS A 12 -4.441 -1.041 -0.622 1.00 0.00 N ATOM 144 CA CYS A 12 -3.581 -0.106 -1.310 1.00 0.00 C ATOM 145 C CYS A 12 -4.260 0.400 -2.572 1.00 0.00 C ATOM 146 O CYS A 12 -3.966 1.495 -3.049 1.00 0.00 O ATOM 147 CB CYS A 12 -2.245 -0.760 -1.643 1.00 0.00 C ATOM 148 SG CYS A 12 -1.101 -0.852 -0.233 1.00 0.00 S ATOM 0 H CYS A 12 -4.138 -2.014 -0.668 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.392 0.744 -0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.428 -1.767 -2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.769 -0.202 -2.449 1.00 0.00 H new ATOM 153 N SER A 13 -5.205 -0.381 -3.087 1.00 0.00 N ATOM 154 CA SER A 13 -5.950 0.035 -4.260 1.00 0.00 C ATOM 155 C SER A 13 -6.842 1.185 -3.839 1.00 0.00 C ATOM 156 O SER A 13 -7.052 2.142 -4.585 1.00 0.00 O ATOM 157 CB SER A 13 -6.789 -1.119 -4.820 1.00 0.00 C ATOM 158 OG SER A 13 -6.814 -1.100 -6.239 1.00 0.00 O ATOM 0 H SER A 13 -5.467 -1.293 -2.713 1.00 0.00 H new ATOM 0 HA SER A 13 -5.267 0.343 -5.051 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.381 -2.069 -4.474 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.807 -1.051 -4.436 1.00 0.00 H new ATOM 0 HG SER A 13 -7.355 -1.849 -6.567 1.00 0.00 H new ATOM 164 N GLY A 14 -7.334 1.092 -2.604 1.00 0.00 N ATOM 165 CA GLY A 14 -8.162 2.141 -2.063 1.00 0.00 C ATOM 166 C GLY A 14 -7.385 3.105 -1.181 1.00 0.00 C ATOM 167 O GLY A 14 -6.976 4.173 -1.639 1.00 0.00 O ATOM 0 H GLY A 14 -7.170 0.306 -1.974 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.622 2.694 -2.882 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.972 1.697 -1.484 1.00 0.00 H new ATOM 171 N ASP A 15 -7.180 2.738 0.087 1.00 0.00 N ATOM 172 CA ASP A 15 -6.454 3.584 1.017 1.00 0.00 C ATOM 173 C ASP A 15 -4.952 3.467 0.865 1.00 0.00 C ATOM 174 O ASP A 15 -4.352 2.449 1.207 1.00 0.00 O ATOM 175 CB ASP A 15 -6.834 3.288 2.443 1.00 0.00 C ATOM 176 CG ASP A 15 -8.321 3.048 2.626 1.00 0.00 C ATOM 177 OD1 ASP A 15 -8.830 2.044 2.086 1.00 0.00 O ATOM 178 OD2 ASP A 15 -8.974 3.864 3.309 1.00 0.00 O ATOM 0 H ASP A 15 -7.510 1.859 0.486 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.740 4.607 0.771 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.286 2.410 2.784 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.526 4.121 3.075 1.00 0.00 H new ATOM 183 N CYS A 16 -4.360 4.526 0.380 1.00 0.00 N ATOM 184 CA CYS A 16 -2.915 4.592 0.200 1.00 0.00 C ATOM 185 C CYS A 16 -2.201 4.970 1.493 1.00 0.00 C ATOM 186 O CYS A 16 -1.349 5.861 1.496 1.00 0.00 O ATOM 187 CB CYS A 16 -2.577 5.576 -0.914 1.00 0.00 C ATOM 188 SG CYS A 16 -0.833 5.558 -1.459 1.00 0.00 S ATOM 0 H CYS A 16 -4.855 5.371 0.096 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.563 3.600 -0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.212 5.361 -1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.826 6.582 -0.577 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.053 5.624 -0.421 1.00 0.00 H new ATOM 193 N TYR A 17 -2.549 4.314 2.590 1.00 0.00 N ATOM 194 CA TYR A 17 -1.920 4.634 3.868 1.00 0.00 C ATOM 195 C TYR A 17 -0.453 4.196 3.903 1.00 0.00 C ATOM 196 O TYR A 17 -0.026 3.325 3.145 1.00 0.00 O ATOM 197 CB TYR A 17 -2.650 4.051 5.096 1.00 0.00 C ATOM 198 CG TYR A 17 -3.628 2.913 4.884 1.00 0.00 C ATOM 199 CD1 TYR A 17 -3.276 1.777 4.173 1.00 0.00 C ATOM 200 CD2 TYR A 17 -4.895 2.947 5.473 1.00 0.00 C ATOM 201 CE1 TYR A 17 -4.137 0.726 4.046 1.00 0.00 C ATOM 202 CE2 TYR A 17 -5.771 1.891 5.339 1.00 0.00 C ATOM 203 CZ TYR A 17 -5.387 0.782 4.627 1.00 0.00 C ATOM 204 OH TYR A 17 -6.250 -0.280 4.506 1.00 0.00 O ATOM 0 H TYR A 17 -3.248 3.572 2.626 1.00 0.00 H new ATOM 0 HA TYR A 17 -1.986 5.720 3.938 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.892 3.709 5.801 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.190 4.866 5.578 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.302 1.722 3.710 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.193 3.815 6.043 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.840 -0.151 3.490 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.751 1.936 5.790 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.086 -0.077 4.975 1.00 0.00 H new ATOM 214 N PRO A 18 0.335 4.833 4.794 1.00 0.00 N ATOM 215 CA PRO A 18 1.770 4.567 4.962 1.00 0.00 C ATOM 216 C PRO A 18 2.153 3.090 4.920 1.00 0.00 C ATOM 217 O PRO A 18 3.321 2.764 4.700 1.00 0.00 O ATOM 218 CB PRO A 18 2.061 5.133 6.348 1.00 0.00 C ATOM 219 CG PRO A 18 1.095 6.252 6.517 1.00 0.00 C ATOM 220 CD PRO A 18 -0.124 5.901 5.703 1.00 0.00 C ATOM 0 HA PRO A 18 2.340 5.010 4.145 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.926 4.375 7.120 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.090 5.485 6.423 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.834 6.382 7.567 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.529 7.192 6.177 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.941 5.558 6.338 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.493 6.764 5.148 1.00 0.00 H new ATOM 228 N GLU A 19 1.198 2.192 5.142 1.00 0.00 N ATOM 229 CA GLU A 19 1.515 0.760 5.133 1.00 0.00 C ATOM 230 C GLU A 19 1.839 0.286 3.721 1.00 0.00 C ATOM 231 O GLU A 19 2.536 -0.710 3.530 1.00 0.00 O ATOM 232 CB GLU A 19 0.363 -0.072 5.709 1.00 0.00 C ATOM 233 CG GLU A 19 0.506 -0.360 7.194 1.00 0.00 C ATOM 234 CD GLU A 19 -0.789 -0.157 7.956 1.00 0.00 C ATOM 235 OE1 GLU A 19 -1.591 0.707 7.543 1.00 0.00 O ATOM 236 OE2 GLU A 19 -1.002 -0.863 8.964 1.00 0.00 O ATOM 0 H GLU A 19 0.221 2.418 5.326 1.00 0.00 H new ATOM 0 HA GLU A 19 2.391 0.617 5.765 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.576 0.455 5.538 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.302 -1.016 5.168 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.846 -1.387 7.330 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.275 0.288 7.613 1.00 0.00 H new ATOM 243 N CYS A 20 1.310 0.998 2.740 1.00 0.00 N ATOM 244 CA CYS A 20 1.514 0.657 1.346 1.00 0.00 C ATOM 245 C CYS A 20 2.968 0.849 0.930 1.00 0.00 C ATOM 246 O CYS A 20 3.525 1.937 1.077 1.00 0.00 O ATOM 247 CB CYS A 20 0.613 1.527 0.477 1.00 0.00 C ATOM 248 SG CYS A 20 -1.134 1.032 0.516 1.00 0.00 S ATOM 0 H CYS A 20 0.730 1.824 2.888 1.00 0.00 H new ATOM 0 HA CYS A 20 1.263 -0.395 1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.696 2.563 0.806 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.969 1.490 -0.552 1.00 0.00 H new ATOM 253 N PRO A 21 3.601 -0.206 0.390 1.00 0.00 N ATOM 254 CA PRO A 21 4.987 -0.134 -0.057 1.00 0.00 C ATOM 255 C PRO A 21 5.138 0.729 -1.305 1.00 0.00 C ATOM 256 O PRO A 21 4.154 1.205 -1.871 1.00 0.00 O ATOM 257 CB PRO A 21 5.363 -1.590 -0.344 1.00 0.00 C ATOM 258 CG PRO A 21 4.075 -2.294 -0.584 1.00 0.00 C ATOM 259 CD PRO A 21 3.012 -1.540 0.171 1.00 0.00 C ATOM 0 HA PRO A 21 5.633 0.329 0.689 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.017 -1.662 -1.213 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.900 -2.030 0.497 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.844 -2.323 -1.649 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.131 -3.327 -0.242 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.086 -1.477 -0.401 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.771 -2.029 1.115 1.00 0.00 H new ATOM 267 N PRO A 22 6.384 0.951 -1.733 1.00 0.00 N ATOM 268 CA PRO A 22 6.703 1.769 -2.903 1.00 0.00 C ATOM 269 C PRO A 22 6.095 1.251 -4.206 1.00 0.00 C ATOM 270 O PRO A 22 6.347 0.125 -4.632 1.00 0.00 O ATOM 271 CB PRO A 22 8.240 1.715 -2.980 1.00 0.00 C ATOM 272 CG PRO A 22 8.678 1.301 -1.622 1.00 0.00 C ATOM 273 CD PRO A 22 7.587 0.421 -1.095 1.00 0.00 C ATOM 0 HA PRO A 22 6.292 2.772 -2.793 1.00 0.00 H new ATOM 0 HB2 PRO A 22 8.573 1.004 -3.736 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.656 2.686 -3.250 1.00 0.00 H new ATOM 0 HG2 PRO A 22 9.627 0.766 -1.663 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.828 2.167 -0.978 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.753 -0.624 -1.356 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.520 0.471 -0.008 1.00 0.00 H new ATOM 281 N GLY A 23 5.337 2.129 -4.849 1.00 0.00 N ATOM 282 CA GLY A 23 4.727 1.836 -6.132 1.00 0.00 C ATOM 283 C GLY A 23 3.431 1.060 -6.078 1.00 0.00 C ATOM 284 O GLY A 23 2.908 0.671 -7.122 1.00 0.00 O ATOM 0 H GLY A 23 5.130 3.062 -4.494 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.545 2.777 -6.651 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.441 1.274 -6.734 1.00 0.00 H new