USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 98 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 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.473 X(o=-0.47,f=-0.5) USER MOD Single : A 20 SER OG : rot 19:sc= 0.00161 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.119 USER MOD Single : A 27 HIS : no HE2:sc= -2.89 K(o=-2.9,f=-3.5) USER MOD Single : A 28 HIS : no HD1:sc= -0.499 X(o=-0.5,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 126 N GLY A 12 7.353 -10.478 -8.169 1.00 54.21 N ATOM 127 CA GLY A 12 8.232 -9.541 -8.843 1.00 4.44 C ATOM 128 C GLY A 12 7.665 -9.058 -10.163 1.00 35.52 C ATOM 129 O GLY A 12 8.373 -8.451 -10.965 1.00 71.41 O ATOM 0 HA2 GLY A 12 8.411 -8.684 -8.193 1.00 4.44 H new ATOM 0 HA3 GLY A 12 9.198 -10.016 -9.018 1.00 4.44 H new ATOM 133 N GLU A 13 6.383 -9.331 -10.389 1.00 1.11 N ATOM 134 CA GLU A 13 5.722 -8.922 -11.623 1.00 23.31 C ATOM 135 C GLU A 13 4.453 -8.130 -11.324 1.00 34.34 C ATOM 136 O GLU A 13 4.199 -7.750 -10.180 1.00 63.30 O ATOM 137 CB GLU A 13 5.384 -10.147 -12.476 1.00 14.32 C ATOM 138 CG GLU A 13 6.519 -11.152 -12.575 1.00 74.01 C ATOM 139 CD GLU A 13 6.483 -11.946 -13.866 1.00 61.24 C ATOM 140 OE1 GLU A 13 5.466 -11.862 -14.586 1.00 72.10 O ATOM 141 OE2 GLU A 13 7.472 -12.651 -14.157 1.00 74.42 O ATOM 0 H GLU A 13 5.783 -9.833 -9.735 1.00 1.11 H new ATOM 0 HA GLU A 13 6.407 -8.280 -12.177 1.00 23.31 H new ATOM 0 HB2 GLU A 13 4.508 -10.641 -12.056 1.00 14.32 H new ATOM 0 HB3 GLU A 13 5.113 -9.817 -13.479 1.00 14.32 H new ATOM 0 HG2 GLU A 13 7.472 -10.627 -12.502 1.00 74.01 H new ATOM 0 HG3 GLU A 13 6.467 -11.838 -11.729 1.00 74.01 H new ATOM 148 N CYS A 14 3.658 -7.884 -12.360 1.00 32.43 N ATOM 149 CA CYS A 14 2.415 -7.137 -12.210 1.00 71.23 C ATOM 150 C CYS A 14 1.352 -7.650 -13.178 1.00 22.23 C ATOM 151 O CYS A 14 1.586 -7.741 -14.383 1.00 50.34 O ATOM 152 CB CYS A 14 2.660 -5.646 -12.449 1.00 1.04 C ATOM 153 SG CYS A 14 1.521 -4.551 -11.542 1.00 53.04 S ATOM 0 H CYS A 14 3.853 -8.191 -13.313 1.00 32.43 H new ATOM 0 HA CYS A 14 2.054 -7.281 -11.192 1.00 71.23 H new ATOM 0 HB2 CYS A 14 3.684 -5.406 -12.161 1.00 1.04 H new ATOM 0 HB3 CYS A 14 2.572 -5.441 -13.516 1.00 1.04 H new ATOM 0 HG CYS A 14 1.808 -3.311 -11.806 1.00 53.04 H new ATOM 158 N CYS A 15 0.183 -7.985 -12.641 1.00 45.40 N ATOM 159 CA CYS A 15 -0.916 -8.489 -13.455 1.00 11.41 C ATOM 160 C CYS A 15 -2.083 -7.506 -13.461 1.00 14.22 C ATOM 161 O CYS A 15 -2.730 -7.286 -12.436 1.00 71.51 O ATOM 162 CB CYS A 15 -1.383 -9.849 -12.933 1.00 1.24 C ATOM 163 SG CYS A 15 -2.257 -10.860 -14.170 1.00 62.42 S ATOM 0 H CYS A 15 -0.027 -7.916 -11.645 1.00 45.40 H new ATOM 0 HA CYS A 15 -0.555 -8.604 -14.477 1.00 11.41 H new ATOM 0 HB2 CYS A 15 -0.517 -10.404 -12.572 1.00 1.24 H new ATOM 0 HB3 CYS A 15 -2.040 -9.692 -12.078 1.00 1.24 H new ATOM 168 N CYS A 16 -2.348 -6.917 -14.622 1.00 44.32 N ATOM 169 CA CYS A 16 -3.436 -5.957 -14.763 1.00 71.24 C ATOM 170 C CYS A 16 -4.635 -6.594 -15.460 1.00 53.41 C ATOM 171 O CYS A 16 -4.487 -7.547 -16.224 1.00 14.02 O ATOM 172 CB CYS A 16 -2.966 -4.733 -15.551 1.00 4.31 C ATOM 173 SG CYS A 16 -1.414 -4.004 -14.935 1.00 42.20 S ATOM 0 H CYS A 16 -1.823 -7.088 -15.480 1.00 44.32 H new ATOM 0 HA CYS A 16 -3.742 -5.643 -13.765 1.00 71.24 H new ATOM 0 HB2 CYS A 16 -2.833 -5.015 -16.595 1.00 4.31 H new ATOM 0 HB3 CYS A 16 -3.748 -3.974 -15.523 1.00 4.31 H new ATOM 0 HG CYS A 16 -1.097 -2.977 -15.666 1.00 42.20 H new ATOM 178 N GLU A 17 -5.822 -6.058 -15.190 1.00 70.55 N ATOM 179 CA GLU A 17 -7.046 -6.575 -15.791 1.00 53.21 C ATOM 180 C GLU A 17 -6.957 -6.550 -17.314 1.00 74.34 C ATOM 181 O GLU A 17 -6.141 -5.840 -17.902 1.00 74.24 O ATOM 182 CB GLU A 17 -8.253 -5.757 -15.327 1.00 10.25 C ATOM 183 CG GLU A 17 -9.002 -6.384 -14.162 1.00 45.33 C ATOM 184 CD GLU A 17 -10.455 -6.668 -14.488 1.00 41.33 C ATOM 185 OE1 GLU A 17 -10.903 -7.810 -14.253 1.00 42.31 O ATOM 186 OE2 GLU A 17 -11.144 -5.749 -14.978 1.00 71.25 O ATOM 0 H GLU A 17 -5.961 -5.268 -14.560 1.00 70.55 H new ATOM 0 HA GLU A 17 -7.170 -7.609 -15.468 1.00 53.21 H new ATOM 0 HB2 GLU A 17 -7.917 -4.761 -15.038 1.00 10.25 H new ATOM 0 HB3 GLU A 17 -8.940 -5.631 -16.164 1.00 10.25 H new ATOM 0 HG2 GLU A 17 -8.509 -7.313 -13.876 1.00 45.33 H new ATOM 0 HG3 GLU A 17 -8.950 -5.718 -13.301 1.00 45.33 H new ATOM 193 N PRO A 18 -7.817 -7.345 -17.970 1.00 4.14 N ATOM 194 CA PRO A 18 -8.792 -8.195 -17.280 1.00 41.14 C ATOM 195 C PRO A 18 -8.131 -9.354 -16.542 1.00 13.34 C ATOM 196 O PRO A 18 -8.771 -10.041 -15.747 1.00 53.11 O ATOM 197 CB PRO A 18 -9.673 -8.718 -18.418 1.00 24.33 C ATOM 198 CG PRO A 18 -8.803 -8.663 -19.626 1.00 71.31 C ATOM 199 CD PRO A 18 -7.902 -7.475 -19.434 1.00 23.21 C ATOM 0 HA PRO A 18 -9.341 -7.647 -16.514 1.00 41.14 H new ATOM 0 HB2 PRO A 18 -10.013 -9.735 -18.221 1.00 24.33 H new ATOM 0 HB3 PRO A 18 -10.564 -8.103 -18.544 1.00 24.33 H new ATOM 0 HG2 PRO A 18 -8.223 -9.580 -19.731 1.00 71.31 H new ATOM 0 HG3 PRO A 18 -9.400 -8.558 -20.532 1.00 71.31 H new ATOM 0 HD2 PRO A 18 -6.921 -7.638 -19.881 1.00 23.21 H new ATOM 0 HD3 PRO A 18 -8.316 -6.578 -19.894 1.00 23.21 H new ATOM 207 N ASN A 19 -6.846 -9.564 -16.809 1.00 75.41 N ATOM 208 CA ASN A 19 -6.099 -10.641 -16.169 1.00 51.21 C ATOM 209 C ASN A 19 -6.248 -10.579 -14.652 1.00 3.01 C ATOM 210 O ASN A 19 -6.807 -9.625 -14.111 1.00 45.10 O ATOM 211 CB ASN A 19 -4.620 -10.560 -16.552 1.00 22.24 C ATOM 212 CG ASN A 19 -4.419 -10.210 -18.013 1.00 41.23 C ATOM 213 OD1 ASN A 19 -4.972 -10.860 -18.901 1.00 1.24 O ATOM 214 ND2 ASN A 19 -3.624 -9.178 -18.270 1.00 41.42 N ATOM 0 H ASN A 19 -6.301 -9.003 -17.464 1.00 75.41 H new ATOM 0 HA ASN A 19 -6.506 -11.590 -16.517 1.00 51.21 H new ATOM 0 HB2 ASN A 19 -4.127 -9.812 -15.931 1.00 22.24 H new ATOM 0 HB3 ASN A 19 -4.140 -11.516 -16.341 1.00 22.24 H new ATOM 0 HD21 ASN A 19 -3.451 -8.895 -19.235 1.00 41.42 H new ATOM 0 HD22 ASN A 19 -3.186 -8.668 -17.503 1.00 41.42 H new ATOM 221 N SER A 20 -5.743 -11.603 -13.971 1.00 41.11 N ATOM 222 CA SER A 20 -5.822 -11.667 -12.516 1.00 60.05 C ATOM 223 C SER A 20 -4.533 -12.231 -11.927 1.00 20.33 C ATOM 224 O SER A 20 -3.858 -13.052 -12.550 1.00 13.33 O ATOM 225 CB SER A 20 -7.012 -12.527 -12.087 1.00 11.13 C ATOM 226 OG SER A 20 -8.210 -11.770 -12.075 1.00 32.21 O ATOM 0 H SER A 20 -5.275 -12.399 -14.403 1.00 41.11 H new ATOM 0 HA SER A 20 -5.960 -10.654 -12.138 1.00 60.05 H new ATOM 0 HB2 SER A 20 -7.119 -13.372 -12.768 1.00 11.13 H new ATOM 0 HB3 SER A 20 -6.828 -12.939 -11.095 1.00 11.13 H new ATOM 0 HG SER A 20 -8.093 -10.964 -12.620 1.00 32.21 H new ATOM 232 N CYS A 21 -4.197 -11.786 -10.721 1.00 2.41 N ATOM 233 CA CYS A 21 -2.989 -12.244 -10.045 1.00 32.01 C ATOM 234 C CYS A 21 -3.314 -13.340 -9.034 1.00 73.45 C ATOM 235 O CYS A 21 -3.632 -13.059 -7.879 1.00 1.24 O ATOM 236 CB CYS A 21 -2.299 -11.074 -9.340 1.00 62.55 C ATOM 237 SG CYS A 21 -0.634 -11.464 -8.711 1.00 40.44 S ATOM 0 H CYS A 21 -4.745 -11.108 -10.191 1.00 2.41 H new ATOM 0 HA CYS A 21 -2.316 -12.655 -10.797 1.00 32.01 H new ATOM 0 HB2 CYS A 21 -2.227 -10.237 -10.034 1.00 62.55 H new ATOM 0 HB3 CYS A 21 -2.923 -10.746 -8.508 1.00 62.55 H new ATOM 0 HG CYS A 21 -0.131 -10.413 -8.134 1.00 40.44 H new ATOM 242 N ILE A 22 -3.232 -14.590 -9.479 1.00 13.11 N ATOM 243 CA ILE A 22 -3.516 -15.728 -8.614 1.00 33.03 C ATOM 244 C ILE A 22 -2.410 -16.774 -8.700 1.00 41.13 C ATOM 245 O ILE A 22 -1.700 -16.860 -9.702 1.00 41.14 O ATOM 246 CB ILE A 22 -4.860 -16.388 -8.974 1.00 53.13 C ATOM 247 CG1 ILE A 22 -5.929 -15.320 -9.216 1.00 11.14 C ATOM 248 CG2 ILE A 22 -5.295 -17.341 -7.871 1.00 15.31 C ATOM 249 CD1 ILE A 22 -6.330 -14.573 -7.963 1.00 53.30 C ATOM 0 H ILE A 22 -2.971 -14.840 -10.433 1.00 13.11 H new ATOM 0 HA ILE A 22 -3.571 -15.343 -7.596 1.00 33.03 H new ATOM 0 HB ILE A 22 -4.732 -16.961 -9.892 1.00 53.13 H new ATOM 0 HG12 ILE A 22 -5.558 -14.606 -9.952 1.00 11.14 H new ATOM 0 HG13 ILE A 22 -6.812 -15.792 -9.646 1.00 11.14 H new ATOM 0 HG21 ILE A 22 -6.247 -17.799 -8.140 1.00 15.31 H new ATOM 0 HG22 ILE A 22 -4.541 -18.118 -7.743 1.00 15.31 H new ATOM 0 HG23 ILE A 22 -5.409 -16.789 -6.938 1.00 15.31 H new ATOM 0 HD11 ILE A 22 -7.091 -13.832 -8.209 1.00 53.30 H new ATOM 0 HD12 ILE A 22 -6.731 -15.276 -7.233 1.00 53.30 H new ATOM 0 HD13 ILE A 22 -5.458 -14.072 -7.543 1.00 53.30 H new ATOM 261 N ASP A 23 -2.270 -17.568 -7.645 1.00 12.15 N ATOM 262 CA ASP A 23 -1.252 -18.611 -7.602 1.00 30.13 C ATOM 263 C ASP A 23 0.136 -18.025 -7.838 1.00 25.10 C ATOM 264 O ASP A 23 1.059 -18.731 -8.243 1.00 73.42 O ATOM 265 CB ASP A 23 -1.550 -19.687 -8.647 1.00 63.20 C ATOM 266 CG ASP A 23 -0.994 -21.043 -8.257 1.00 43.41 C ATOM 267 OD1 ASP A 23 -1.396 -21.567 -7.197 1.00 50.22 O ATOM 268 OD2 ASP A 23 -0.157 -21.580 -9.012 1.00 42.33 O ATOM 0 H ASP A 23 -2.849 -17.509 -6.807 1.00 12.15 H new ATOM 0 HA ASP A 23 -1.272 -19.063 -6.611 1.00 30.13 H new ATOM 0 HB2 ASP A 23 -2.628 -19.766 -8.786 1.00 63.20 H new ATOM 0 HB3 ASP A 23 -1.127 -19.386 -9.605 1.00 63.20 H new ATOM 273 N GLY A 24 0.277 -16.728 -7.582 1.00 44.14 N ATOM 274 CA GLY A 24 1.556 -16.069 -7.774 1.00 51.43 C ATOM 275 C GLY A 24 1.876 -15.839 -9.238 1.00 62.50 C ATOM 276 O GLY A 24 2.963 -15.371 -9.578 1.00 62.23 O ATOM 0 H GLY A 24 -0.471 -16.122 -7.245 1.00 44.14 H new ATOM 0 HA2 GLY A 24 1.550 -15.112 -7.252 1.00 51.43 H new ATOM 0 HA3 GLY A 24 2.344 -16.673 -7.324 1.00 51.43 H new ATOM 280 N THR A 25 0.928 -16.172 -10.109 1.00 2.31 N ATOM 281 CA THR A 25 1.115 -16.002 -11.544 1.00 65.42 C ATOM 282 C THR A 25 0.004 -15.152 -12.147 1.00 55.33 C ATOM 283 O THR A 25 -0.996 -14.860 -11.489 1.00 63.42 O ATOM 284 CB THR A 25 1.158 -17.361 -12.269 1.00 52.23 C ATOM 285 OG1 THR A 25 1.597 -17.181 -13.620 1.00 71.44 O ATOM 286 CG2 THR A 25 -0.212 -18.022 -12.260 1.00 30.34 C ATOM 0 H THR A 25 0.023 -16.561 -9.845 1.00 2.31 H new ATOM 0 HA THR A 25 2.070 -15.495 -11.680 1.00 65.42 H new ATOM 0 HB THR A 25 1.860 -18.008 -11.742 1.00 52.23 H new ATOM 0 HG1 THR A 25 1.623 -18.049 -14.074 1.00 71.44 H new ATOM 0 HG21 THR A 25 -0.157 -18.980 -12.777 1.00 30.34 H new ATOM 0 HG22 THR A 25 -0.531 -18.183 -11.230 1.00 30.34 H new ATOM 0 HG23 THR A 25 -0.931 -17.377 -12.766 1.00 30.34 H new ATOM 294 N CYS A 26 0.183 -14.756 -13.403 1.00 74.11 N ATOM 295 CA CYS A 26 -0.806 -13.939 -14.096 1.00 42.51 C ATOM 296 C CYS A 26 -1.825 -14.814 -14.820 1.00 0.14 C ATOM 297 O CYS A 26 -1.558 -15.327 -15.907 1.00 32.12 O ATOM 298 CB CYS A 26 -0.117 -13.006 -15.095 1.00 73.40 C ATOM 299 SG CYS A 26 -1.111 -11.553 -15.562 1.00 51.05 S ATOM 0 H CYS A 26 1.004 -14.988 -13.962 1.00 74.11 H new ATOM 0 HA CYS A 26 -1.332 -13.341 -13.352 1.00 42.51 H new ATOM 0 HB2 CYS A 26 0.826 -12.666 -14.667 1.00 73.40 H new ATOM 0 HB3 CYS A 26 0.127 -13.571 -15.995 1.00 73.40 H new ATOM 304 N HIS A 27 -2.994 -14.980 -14.209 1.00 1.13 N ATOM 305 CA HIS A 27 -4.054 -15.792 -14.795 1.00 31.34 C ATOM 306 C HIS A 27 -4.801 -15.015 -15.874 1.00 42.23 C ATOM 307 O HIS A 27 -5.671 -14.196 -15.575 1.00 20.41 O ATOM 308 CB HIS A 27 -5.031 -16.251 -13.712 1.00 15.00 C ATOM 309 CG HIS A 27 -4.468 -17.297 -12.800 1.00 44.21 C ATOM 310 ND1 HIS A 27 -5.052 -18.533 -12.620 1.00 41.30 N ATOM 311 CD2 HIS A 27 -3.364 -17.286 -12.016 1.00 33.11 C ATOM 312 CE1 HIS A 27 -4.334 -19.236 -11.763 1.00 64.33 C ATOM 313 NE2 HIS A 27 -3.304 -18.503 -11.382 1.00 5.30 N ATOM 0 H HIS A 27 -3.231 -14.563 -13.309 1.00 1.13 H new ATOM 0 HA HIS A 27 -3.595 -16.667 -15.255 1.00 31.34 H new ATOM 0 HB2 HIS A 27 -5.334 -15.388 -13.118 1.00 15.00 H new ATOM 0 HB3 HIS A 27 -5.930 -16.642 -14.188 1.00 15.00 H new ATOM 0 HD1 HIS A 27 -5.905 -18.854 -13.077 1.00 41.30 H new ATOM 0 HD2 HIS A 27 -2.662 -16.472 -11.909 1.00 33.11 H new ATOM 0 HE1 HIS A 27 -4.552 -20.240 -11.430 1.00 64.33 H new ATOM 321 N HIS A 28 -4.454 -15.275 -17.131 1.00 34.20 N ATOM 322 CA HIS A 28 -5.092 -14.599 -18.255 1.00 60.44 C ATOM 323 C HIS A 28 -6.610 -14.735 -18.181 1.00 62.21 C ATOM 324 O HIS A 28 -7.132 -15.566 -17.438 1.00 42.24 O ATOM 325 CB HIS A 28 -4.581 -15.172 -19.578 1.00 12.11 C ATOM 326 CG HIS A 28 -4.559 -16.669 -19.614 1.00 25.04 C ATOM 327 ND1 HIS A 28 -3.525 -17.393 -20.170 1.00 30.05 N ATOM 328 CD2 HIS A 28 -5.450 -17.579 -19.156 1.00 71.03 C ATOM 329 CE1 HIS A 28 -3.783 -18.684 -20.054 1.00 43.43 C ATOM 330 NE2 HIS A 28 -4.945 -18.823 -19.442 1.00 61.55 N ATOM 0 H HIS A 28 -3.735 -15.948 -17.396 1.00 34.20 H new ATOM 0 HA HIS A 28 -4.837 -13.541 -18.203 1.00 60.44 H new ATOM 0 HB2 HIS A 28 -5.210 -14.807 -20.390 1.00 12.11 H new ATOM 0 HB3 HIS A 28 -3.574 -14.798 -19.762 1.00 12.11 H new ATOM 0 HD2 HIS A 28 -6.384 -17.366 -18.658 1.00 71.03 H new ATOM 0 HE1 HIS A 28 -3.151 -19.488 -20.401 1.00 43.43 H new ATOM 0 HE2 HIS A 28 -5.394 -19.711 -19.218 1.00 61.55 H new ATOM 338 N GLU A 29 -7.311 -13.913 -18.955 1.00 74.13 N ATOM 339 CA GLU A 29 -8.769 -13.942 -18.975 1.00 12.51 C ATOM 340 C GLU A 29 -9.298 -13.748 -20.393 1.00 51.12 C ATOM 341 O GLU A 29 -8.607 -13.207 -21.257 1.00 22.45 O ATOM 342 CB GLU A 29 -9.335 -12.857 -18.055 1.00 61.24 C ATOM 343 CG GLU A 29 -9.513 -13.311 -16.616 1.00 62.54 C ATOM 344 CD GLU A 29 -10.394 -14.540 -16.497 1.00 52.40 C ATOM 345 OE1 GLU A 29 -9.909 -15.572 -15.988 1.00 52.52 O ATOM 346 OE2 GLU A 29 -11.570 -14.468 -16.913 1.00 2.14 O ATOM 0 H GLU A 29 -6.894 -13.220 -19.576 1.00 74.13 H new ATOM 0 HA GLU A 29 -9.092 -14.919 -18.616 1.00 12.51 H new ATOM 0 HB2 GLU A 29 -8.671 -11.993 -18.075 1.00 61.24 H new ATOM 0 HB3 GLU A 29 -10.298 -12.528 -18.445 1.00 61.24 H new ATOM 0 HG2 GLU A 29 -8.536 -13.526 -16.183 1.00 62.54 H new ATOM 0 HG3 GLU A 29 -9.948 -12.499 -16.034 1.00 62.54 H new