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 -48:sc= -0.224 USER MOD Single : A 17 TYR OH : rot 180:sc= -3.67! USER MOD ----------------------------------------------------------------- ATOM 92 N CYS A 8 0.642 -6.029 -3.367 1.00 0.00 N ATOM 93 CA CYS A 8 0.007 -4.906 -2.690 1.00 0.00 C ATOM 94 C CYS A 8 -1.357 -5.286 -2.159 1.00 0.00 C ATOM 95 O CYS A 8 -2.226 -5.716 -2.916 1.00 0.00 O ATOM 96 CB CYS A 8 -0.175 -3.731 -3.631 1.00 0.00 C ATOM 97 SG CYS A 8 1.319 -3.282 -4.574 1.00 0.00 S ATOM 0 HA CYS A 8 0.665 -4.629 -1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.976 -3.964 -4.332 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.499 -2.865 -3.053 1.00 0.00 H new ATOM 0 HG CYS A 8 1.056 -2.271 -5.347 1.00 0.00 H new ATOM 102 N PRO A 9 -1.590 -5.098 -0.855 1.00 0.00 N ATOM 103 CA PRO A 9 -2.881 -5.391 -0.267 1.00 0.00 C ATOM 104 C PRO A 9 -3.956 -4.573 -0.960 1.00 0.00 C ATOM 105 O PRO A 9 -3.739 -3.414 -1.303 1.00 0.00 O ATOM 106 CB PRO A 9 -2.727 -4.968 1.196 1.00 0.00 C ATOM 107 CG PRO A 9 -1.264 -4.939 1.436 1.00 0.00 C ATOM 108 CD PRO A 9 -0.643 -4.555 0.129 1.00 0.00 C ATOM 0 HA PRO A 9 -3.173 -6.437 -0.363 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.175 -3.990 1.373 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.223 -5.672 1.865 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.010 -4.221 2.215 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.903 -5.912 1.769 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.537 -3.474 0.034 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.352 -4.985 0.012 1.00 0.00 H new ATOM 116 N SER A 10 -5.098 -5.183 -1.180 1.00 0.00 N ATOM 117 CA SER A 10 -6.215 -4.522 -1.852 1.00 0.00 C ATOM 118 C SER A 10 -6.463 -3.128 -1.283 1.00 0.00 C ATOM 119 O SER A 10 -6.878 -2.206 -1.993 1.00 0.00 O ATOM 120 CB SER A 10 -7.485 -5.368 -1.732 1.00 0.00 C ATOM 121 OG SER A 10 -7.971 -5.372 -0.401 1.00 0.00 O ATOM 0 H SER A 10 -5.288 -6.146 -0.903 1.00 0.00 H new ATOM 0 HA SER A 10 -5.952 -4.416 -2.904 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.251 -4.976 -2.401 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.277 -6.390 -2.049 1.00 0.00 H new ATOM 0 HG SER A 10 -8.783 -5.918 -0.351 1.00 0.00 H new ATOM 127 N VAL A 11 -6.199 -2.987 0.002 1.00 0.00 N ATOM 128 CA VAL A 11 -6.385 -1.714 0.679 1.00 0.00 C ATOM 129 C VAL A 11 -5.550 -0.634 0.016 1.00 0.00 C ATOM 130 O VAL A 11 -5.906 0.543 0.048 1.00 0.00 O ATOM 131 CB VAL A 11 -6.034 -1.778 2.183 1.00 0.00 C ATOM 132 CG1 VAL A 11 -7.138 -2.482 2.958 1.00 0.00 C ATOM 133 CG2 VAL A 11 -4.692 -2.461 2.425 1.00 0.00 C ATOM 0 H VAL A 11 -5.855 -3.738 0.600 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.445 -1.473 0.597 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.948 -0.753 2.543 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.874 -2.518 4.015 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.073 -1.936 2.836 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.258 -3.497 2.579 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.484 -2.485 3.495 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.728 -3.480 2.039 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.904 -1.907 1.914 1.00 0.00 H new ATOM 143 N CYS A 12 -4.450 -1.039 -0.606 1.00 0.00 N ATOM 144 CA CYS A 12 -3.596 -0.098 -1.292 1.00 0.00 C ATOM 145 C CYS A 12 -4.271 0.392 -2.561 1.00 0.00 C ATOM 146 O CYS A 12 -3.980 1.487 -3.047 1.00 0.00 O ATOM 147 CB CYS A 12 -2.252 -0.742 -1.614 1.00 0.00 C ATOM 148 SG CYS A 12 -1.124 -0.826 -0.191 1.00 0.00 S ATOM 0 H CYS A 12 -4.136 -2.009 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.420 0.758 -0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.423 -1.750 -1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.772 -0.179 -2.415 1.00 0.00 H new ATOM 153 N SER A 13 -5.209 -0.399 -3.073 1.00 0.00 N ATOM 154 CA SER A 13 -5.950 -0.001 -4.252 1.00 0.00 C ATOM 155 C SER A 13 -6.852 1.148 -3.851 1.00 0.00 C ATOM 156 O SER A 13 -7.069 2.090 -4.612 1.00 0.00 O ATOM 157 CB SER A 13 -6.777 -1.167 -4.799 1.00 0.00 C ATOM 158 OG SER A 13 -6.918 -1.077 -6.206 1.00 0.00 O ATOM 0 H SER A 13 -5.468 -1.309 -2.691 1.00 0.00 H new ATOM 0 HA SER A 13 -5.265 0.304 -5.043 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.298 -2.111 -4.538 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.762 -1.170 -4.331 1.00 0.00 H new ATOM 0 HG SER A 13 -7.449 -1.834 -6.531 1.00 0.00 H new ATOM 164 N GLY A 14 -7.344 1.072 -2.615 1.00 0.00 N ATOM 165 CA GLY A 14 -8.181 2.123 -2.092 1.00 0.00 C ATOM 166 C GLY A 14 -7.411 3.096 -1.215 1.00 0.00 C ATOM 167 O GLY A 14 -6.996 4.158 -1.680 1.00 0.00 O ATOM 0 H GLY A 14 -7.174 0.299 -1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.636 2.667 -2.920 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.994 1.683 -1.514 1.00 0.00 H new ATOM 171 N ASP A 15 -7.219 2.745 0.060 1.00 0.00 N ATOM 172 CA ASP A 15 -6.501 3.601 0.984 1.00 0.00 C ATOM 173 C ASP A 15 -4.999 3.476 0.847 1.00 0.00 C ATOM 174 O ASP A 15 -4.404 2.460 1.206 1.00 0.00 O ATOM 175 CB ASP A 15 -6.895 3.326 2.411 1.00 0.00 C ATOM 176 CG ASP A 15 -8.389 3.143 2.591 1.00 0.00 C ATOM 177 OD1 ASP A 15 -9.099 4.162 2.739 1.00 0.00 O ATOM 178 OD2 ASP A 15 -8.851 1.984 2.583 1.00 0.00 O ATOM 0 H ASP A 15 -7.554 1.872 0.467 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.782 4.621 0.722 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.381 2.429 2.757 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.558 4.150 3.040 1.00 0.00 H new ATOM 183 N CYS A 16 -4.401 4.527 0.354 1.00 0.00 N ATOM 184 CA CYS A 16 -2.955 4.590 0.182 1.00 0.00 C ATOM 185 C CYS A 16 -2.247 4.978 1.474 1.00 0.00 C ATOM 186 O CYS A 16 -1.404 5.875 1.479 1.00 0.00 O ATOM 187 CB CYS A 16 -2.617 5.568 -0.939 1.00 0.00 C ATOM 188 SG CYS A 16 -0.868 5.579 -1.468 1.00 0.00 S ATOM 0 H CYS A 16 -4.893 5.370 0.057 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.598 3.596 -0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.239 5.333 -1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.887 6.573 -0.615 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.099 5.659 -0.423 1.00 0.00 H new ATOM 193 N TYR A 17 -2.588 4.314 2.571 1.00 0.00 N ATOM 194 CA TYR A 17 -1.958 4.636 3.846 1.00 0.00 C ATOM 195 C TYR A 17 -0.491 4.203 3.876 1.00 0.00 C ATOM 196 O TYR A 17 -0.066 3.332 3.117 1.00 0.00 O ATOM 197 CB TYR A 17 -2.685 4.052 5.076 1.00 0.00 C ATOM 198 CG TYR A 17 -3.656 2.910 4.866 1.00 0.00 C ATOM 199 CD1 TYR A 17 -3.289 1.761 4.180 1.00 0.00 C ATOM 200 CD2 TYR A 17 -4.934 2.952 5.429 1.00 0.00 C ATOM 201 CE1 TYR A 17 -4.148 0.707 4.054 1.00 0.00 C ATOM 202 CE2 TYR A 17 -5.807 1.894 5.295 1.00 0.00 C ATOM 203 CZ TYR A 17 -5.409 0.772 4.610 1.00 0.00 C ATOM 204 OH TYR A 17 -6.269 -0.291 4.491 1.00 0.00 O ATOM 0 H TYR A 17 -3.281 3.566 2.606 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.027 5.721 3.917 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.925 3.716 5.781 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.229 4.865 5.557 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.306 1.699 3.738 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.243 3.829 5.979 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.840 -0.179 3.518 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.796 1.947 5.725 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.114 -0.080 4.940 1.00 0.00 H new ATOM 214 N PRO A 18 0.300 4.840 4.763 1.00 0.00 N ATOM 215 CA PRO A 18 1.735 4.572 4.925 1.00 0.00 C ATOM 216 C PRO A 18 2.113 3.091 4.890 1.00 0.00 C ATOM 217 O PRO A 18 3.283 2.760 4.694 1.00 0.00 O ATOM 218 CB PRO A 18 2.035 5.144 6.308 1.00 0.00 C ATOM 219 CG PRO A 18 1.066 6.261 6.481 1.00 0.00 C ATOM 220 CD PRO A 18 -0.157 5.905 5.675 1.00 0.00 C ATOM 0 HA PRO A 18 2.302 5.010 4.103 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.909 4.388 7.083 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.063 5.500 6.374 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.811 6.392 7.533 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.495 7.202 6.137 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.968 5.558 6.316 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.533 6.766 5.123 1.00 0.00 H new ATOM 228 N GLU A 19 1.149 2.199 5.092 1.00 0.00 N ATOM 229 CA GLU A 19 1.457 0.763 5.087 1.00 0.00 C ATOM 230 C GLU A 19 1.808 0.292 3.680 1.00 0.00 C ATOM 231 O GLU A 19 2.510 -0.703 3.501 1.00 0.00 O ATOM 232 CB GLU A 19 0.293 -0.085 5.639 1.00 0.00 C ATOM 233 CG GLU A 19 0.634 -0.801 6.936 1.00 0.00 C ATOM 234 CD GLU A 19 -0.393 -0.562 8.026 1.00 0.00 C ATOM 235 OE1 GLU A 19 -0.253 0.436 8.765 1.00 0.00 O ATOM 236 OE2 GLU A 19 -1.338 -1.371 8.141 1.00 0.00 O ATOM 0 H GLU A 19 0.170 2.431 5.258 1.00 0.00 H new ATOM 0 HA GLU A 19 2.316 0.624 5.744 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.571 0.559 5.804 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.003 -0.822 4.890 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.712 -1.871 6.745 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.611 -0.467 7.284 1.00 0.00 H new ATOM 243 N CYS A 20 1.304 1.008 2.686 1.00 0.00 N ATOM 244 CA CYS A 20 1.545 0.666 1.298 1.00 0.00 C ATOM 245 C CYS A 20 3.006 0.868 0.914 1.00 0.00 C ATOM 246 O CYS A 20 3.551 1.961 1.065 1.00 0.00 O ATOM 247 CB CYS A 20 0.657 1.528 0.410 1.00 0.00 C ATOM 248 SG CYS A 20 -1.101 1.082 0.491 1.00 0.00 S ATOM 0 H CYS A 20 0.722 1.835 2.820 1.00 0.00 H new ATOM 0 HA CYS A 20 1.309 -0.389 1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.772 2.573 0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.998 1.444 -0.622 1.00 0.00 H new ATOM 253 N PRO A 21 3.660 -0.184 0.392 1.00 0.00 N ATOM 254 CA PRO A 21 5.051 -0.103 -0.030 1.00 0.00 C ATOM 255 C PRO A 21 5.207 0.730 -1.299 1.00 0.00 C ATOM 256 O PRO A 21 4.222 1.160 -1.900 1.00 0.00 O ATOM 257 CB PRO A 21 5.454 -1.558 -0.272 1.00 0.00 C ATOM 258 CG PRO A 21 4.183 -2.287 -0.529 1.00 0.00 C ATOM 259 CD PRO A 21 3.084 -1.523 0.168 1.00 0.00 C ATOM 0 HA PRO A 21 5.678 0.388 0.714 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.132 -1.641 -1.121 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.974 -1.970 0.593 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.987 -2.354 -1.599 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.241 -3.308 -0.152 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.184 -1.472 -0.445 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.803 -1.998 1.108 1.00 0.00 H new ATOM 267 N PRO A 22 6.455 0.973 -1.711 1.00 0.00 N ATOM 268 CA PRO A 22 6.774 1.762 -2.902 1.00 0.00 C ATOM 269 C PRO A 22 6.148 1.218 -4.184 1.00 0.00 C ATOM 270 O PRO A 22 6.372 0.071 -4.573 1.00 0.00 O ATOM 271 CB PRO A 22 8.309 1.689 -2.983 1.00 0.00 C ATOM 272 CG PRO A 22 8.743 1.361 -1.602 1.00 0.00 C ATOM 273 CD PRO A 22 7.660 0.494 -1.038 1.00 0.00 C ATOM 0 HA PRO A 22 6.377 2.774 -2.818 1.00 0.00 H new ATOM 0 HB2 PRO A 22 8.633 0.927 -3.692 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.734 2.636 -3.317 1.00 0.00 H new ATOM 0 HG2 PRO A 22 9.701 0.841 -1.605 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.873 2.265 -1.006 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.842 -0.561 -1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.584 0.599 0.044 1.00 0.00 H new ATOM 281 N GLY A 23 5.409 2.090 -4.854 1.00 0.00 N ATOM 282 CA GLY A 23 4.786 1.767 -6.124 1.00 0.00 C ATOM 283 C GLY A 23 3.480 1.011 -6.034 1.00 0.00 C ATOM 284 O GLY A 23 2.948 0.587 -7.062 1.00 0.00 O ATOM 0 H GLY A 23 5.226 3.040 -4.531 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.612 2.694 -6.670 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.488 1.177 -6.713 1.00 0.00 H new