USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 104 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 15 SER OG : rot 180:sc= -0.219 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.303 F(o=-1.2,f=-0.3) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.513 F(o=-3.6!,f=-0.51) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0959 K(o=-0.096,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 4.211 -0.484 -3.135 1.00 2.48 N ATOM 180 CA PHE A 13 4.675 -1.683 -3.824 1.00 2.60 C ATOM 181 C PHE A 13 5.940 -2.225 -3.170 1.00 2.06 C ATOM 182 O PHE A 13 6.247 -1.895 -2.024 1.00 2.38 O ATOM 183 CB PHE A 13 4.940 -1.382 -5.303 1.00 3.45 C ATOM 184 CG PHE A 13 5.891 -0.238 -5.528 1.00 4.04 C ATOM 185 CD1 PHE A 13 7.257 -0.459 -5.615 1.00 4.66 C ATOM 186 CD2 PHE A 13 5.417 1.058 -5.656 1.00 4.44 C ATOM 187 CE1 PHE A 13 8.131 0.592 -5.823 1.00 5.49 C ATOM 188 CE2 PHE A 13 6.286 2.112 -5.866 1.00 5.33 C ATOM 189 CZ PHE A 13 7.645 1.878 -5.950 1.00 5.79 C ATOM 0 HA PHE A 13 3.893 -2.439 -3.751 1.00 2.60 H new ATOM 0 HB2 PHE A 13 5.342 -2.276 -5.780 1.00 3.45 H new ATOM 0 HB3 PHE A 13 3.993 -1.157 -5.794 1.00 3.45 H new ATOM 0 HD1 PHE A 13 7.643 -1.463 -5.519 1.00 4.66 H new ATOM 0 HD2 PHE A 13 4.356 1.247 -5.591 1.00 4.44 H new ATOM 0 HE1 PHE A 13 9.193 0.407 -5.886 1.00 5.49 H new ATOM 0 HE2 PHE A 13 5.903 3.117 -5.964 1.00 5.33 H new ATOM 0 HZ PHE A 13 8.326 2.700 -6.115 1.00 5.79 H new ATOM 199 N GLU A 14 6.667 -3.064 -3.905 1.00 2.04 N ATOM 200 CA GLU A 14 7.903 -3.651 -3.403 1.00 2.10 C ATOM 201 C GLU A 14 7.630 -4.514 -2.174 1.00 2.18 C ATOM 202 O GLU A 14 8.356 -4.454 -1.180 1.00 2.76 O ATOM 203 CB GLU A 14 8.916 -2.549 -3.072 1.00 2.40 C ATOM 204 CG GLU A 14 10.326 -3.066 -2.852 1.00 3.05 C ATOM 205 CD GLU A 14 11.334 -1.952 -2.653 1.00 3.61 C ATOM 206 OE1 GLU A 14 11.839 -1.421 -3.665 1.00 3.89 O ATOM 207 OE2 GLU A 14 11.617 -1.609 -1.486 1.00 4.14 O ATOM 0 H GLU A 14 6.419 -3.352 -4.852 1.00 2.04 H new ATOM 0 HA GLU A 14 8.323 -4.290 -4.180 1.00 2.10 H new ATOM 0 HB2 GLU A 14 8.927 -1.822 -3.884 1.00 2.40 H new ATOM 0 HB3 GLU A 14 8.587 -2.022 -2.176 1.00 2.40 H new ATOM 0 HG2 GLU A 14 10.337 -3.720 -1.980 1.00 3.05 H new ATOM 0 HG3 GLU A 14 10.624 -3.671 -3.708 1.00 3.05 H new ATOM 214 N SER A 15 6.578 -5.320 -2.252 1.00 2.07 N ATOM 215 CA SER A 15 6.203 -6.202 -1.154 1.00 2.41 C ATOM 216 C SER A 15 5.770 -7.566 -1.682 1.00 1.74 C ATOM 217 O SER A 15 5.802 -7.812 -2.888 1.00 1.50 O ATOM 218 CB SER A 15 5.075 -5.576 -0.331 1.00 3.26 C ATOM 219 OG SER A 15 4.759 -6.371 0.798 1.00 3.94 O ATOM 0 H SER A 15 5.968 -5.381 -3.067 1.00 2.07 H new ATOM 0 HA SER A 15 7.074 -6.339 -0.513 1.00 2.41 H new ATOM 0 HB2 SER A 15 5.370 -4.579 -0.005 1.00 3.26 H new ATOM 0 HB3 SER A 15 4.189 -5.458 -0.955 1.00 3.26 H new ATOM 0 HG SER A 15 4.037 -5.946 1.306 1.00 3.94 H new ATOM 225 N ILE A 16 5.368 -8.449 -0.774 1.00 1.74 N ATOM 226 CA ILE A 16 4.928 -9.786 -1.150 1.00 1.55 C ATOM 227 C ILE A 16 3.720 -9.719 -2.077 1.00 1.46 C ATOM 228 O ILE A 16 3.691 -10.363 -3.126 1.00 1.88 O ATOM 229 CB ILE A 16 4.559 -10.628 0.088 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.731 -10.678 1.072 1.00 2.50 C ATOM 231 CG2 ILE A 16 4.153 -12.035 -0.331 1.00 2.50 C ATOM 232 CD1 ILE A 16 5.374 -11.292 2.409 1.00 2.80 C ATOM 0 H ILE A 16 5.338 -8.262 0.228 1.00 1.74 H new ATOM 0 HA ILE A 16 5.762 -10.261 -1.667 1.00 1.55 H new ATOM 0 HB ILE A 16 3.712 -10.157 0.587 1.00 1.91 H new ATOM 0 HG12 ILE A 16 6.545 -11.249 0.625 1.00 2.50 H new ATOM 0 HG13 ILE A 16 6.102 -9.666 1.234 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.895 -12.618 0.553 1.00 2.50 H new ATOM 0 HG22 ILE A 16 3.290 -11.982 -0.995 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.983 -12.513 -0.852 1.00 2.50 H new ATOM 0 HD11 ILE A 16 6.252 -11.294 3.055 1.00 2.80 H new ATOM 0 HD12 ILE A 16 4.581 -10.709 2.877 1.00 2.80 H new ATOM 0 HD13 ILE A 16 5.031 -12.316 2.259 1.00 2.80 H new ATOM 244 N ALA A 17 2.725 -8.931 -1.676 1.00 1.37 N ATOM 245 CA ALA A 17 1.503 -8.772 -2.457 1.00 1.86 C ATOM 246 C ALA A 17 0.816 -10.114 -2.684 1.00 1.46 C ATOM 247 O ALA A 17 1.241 -11.136 -2.146 1.00 1.81 O ATOM 248 CB ALA A 17 1.797 -8.094 -3.784 1.00 2.89 C ATOM 0 H ALA A 17 2.743 -8.391 -0.811 1.00 1.37 H new ATOM 0 HA ALA A 17 0.824 -8.137 -1.887 1.00 1.86 H new ATOM 0 HB1 ALA A 17 0.872 -7.986 -4.350 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.228 -7.110 -3.602 1.00 2.89 H new ATOM 0 HB3 ALA A 17 2.502 -8.699 -4.354 1.00 2.89 H new ATOM 254 N ASP A 18 -0.253 -10.095 -3.476 1.00 1.71 N ATOM 255 CA ASP A 18 -1.018 -11.304 -3.776 1.00 1.87 C ATOM 256 C ASP A 18 -1.690 -11.829 -2.515 1.00 1.91 C ATOM 257 O ASP A 18 -2.350 -12.869 -2.527 1.00 2.38 O ATOM 258 CB ASP A 18 -0.115 -12.380 -4.386 1.00 2.38 C ATOM 259 CG ASP A 18 0.674 -11.867 -5.574 1.00 3.21 C ATOM 260 OD1 ASP A 18 0.115 -11.839 -6.691 1.00 3.72 O ATOM 261 OD2 ASP A 18 1.851 -11.492 -5.388 1.00 3.80 O ATOM 0 H ASP A 18 -0.611 -9.252 -3.924 1.00 1.71 H new ATOM 0 HA ASP A 18 -1.788 -11.051 -4.505 1.00 1.87 H new ATOM 0 HB2 ASP A 18 0.575 -12.745 -3.625 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -0.725 -13.228 -4.697 1.00 2.38 H new ATOM 266 N ASN A 19 -1.516 -11.084 -1.432 1.00 1.61 N ATOM 267 CA ASN A 19 -2.084 -11.422 -0.143 1.00 1.80 C ATOM 268 C ASN A 19 -1.787 -10.313 0.858 1.00 1.58 C ATOM 269 O ASN A 19 -2.322 -10.301 1.967 1.00 1.87 O ATOM 270 CB ASN A 19 -1.508 -12.742 0.361 1.00 2.11 C ATOM 271 CG ASN A 19 -0.060 -12.620 0.793 1.00 1.90 C ATOM 272 OD1 ASN A 19 0.859 -12.893 -0.125 1.00 2.18 O flip ATOM 273 ND2 ASN A 19 0.230 -12.288 1.943 1.00 2.02 N flip ATOM 0 H ASN A 19 -0.971 -10.222 -1.428 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.163 -11.530 -0.252 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.105 -13.097 1.201 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -1.586 -13.492 -0.426 1.00 2.11 H new ATOM 0 HD21 ASN A 19 -0.508 -12.087 2.617 1.00 2.02 H new ATOM 0 HD22 ASN A 19 1.209 -12.214 2.221 1.00 2.02 H new ATOM 280 N ASN A 20 -0.926 -9.381 0.452 1.00 1.29 N ATOM 281 CA ASN A 20 -0.545 -8.263 1.305 1.00 1.36 C ATOM 282 C ASN A 20 -1.116 -6.952 0.771 1.00 1.25 C ATOM 283 O ASN A 20 -1.815 -6.233 1.484 1.00 1.53 O ATOM 284 CB ASN A 20 0.980 -8.156 1.400 1.00 1.61 C ATOM 285 CG ASN A 20 1.433 -7.472 2.675 1.00 1.93 C ATOM 286 OD1 ASN A 20 0.602 -6.575 3.189 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 2.516 -7.748 3.191 1.00 2.02 N flip ATOM 0 H ASN A 20 -0.480 -9.381 -0.465 1.00 1.29 H new ATOM 0 HA ASN A 20 -0.955 -8.447 2.298 1.00 1.36 H new ATOM 0 HB2 ASN A 20 1.415 -9.154 1.352 1.00 1.61 H new ATOM 0 HB3 ASN A 20 1.357 -7.602 0.540 1.00 1.61 H new ATOM 0 HD21 ASN A 20 3.123 -8.445 2.760 1.00 2.02 H new ATOM 0 HD22 ASN A 20 2.806 -7.280 4.049 1.00 2.02 H new ATOM 294 N ASP A 21 -0.817 -6.652 -0.490 1.00 1.13 N ATOM 295 CA ASP A 21 -1.290 -5.424 -1.125 1.00 1.25 C ATOM 296 C ASP A 21 -2.812 -5.337 -1.105 1.00 1.18 C ATOM 297 O ASP A 21 -3.385 -4.291 -1.405 1.00 1.35 O ATOM 298 CB ASP A 21 -0.785 -5.345 -2.566 1.00 1.55 C ATOM 299 CG ASP A 21 0.701 -5.052 -2.643 1.00 2.32 C ATOM 300 OD1 ASP A 21 1.473 -5.705 -1.911 1.00 2.65 O ATOM 301 OD2 ASP A 21 1.093 -4.173 -3.439 1.00 2.98 O ATOM 0 H ASP A 21 -0.248 -7.244 -1.094 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.894 -4.583 -0.556 1.00 1.25 H new ATOM 0 HB2 ASP A 21 -0.993 -6.287 -3.073 1.00 1.55 H new ATOM 0 HB3 ASP A 21 -1.334 -4.568 -3.098 1.00 1.55 H new ATOM 306 N ASP A 22 -3.461 -6.441 -0.754 1.00 1.15 N ATOM 307 CA ASP A 22 -4.914 -6.491 -0.693 1.00 1.37 C ATOM 308 C ASP A 22 -5.463 -5.482 0.316 1.00 1.28 C ATOM 309 O ASP A 22 -6.660 -5.201 0.335 1.00 1.60 O ATOM 310 CB ASP A 22 -5.359 -7.902 -0.322 1.00 1.75 C ATOM 311 CG ASP A 22 -6.808 -8.170 -0.680 1.00 2.48 C ATOM 312 OD1 ASP A 22 -7.068 -8.593 -1.826 1.00 2.91 O ATOM 313 OD2 ASP A 22 -7.682 -7.959 0.187 1.00 3.05 O ATOM 0 H ASP A 22 -3.000 -7.317 -0.507 1.00 1.15 H new ATOM 0 HA ASP A 22 -5.310 -6.228 -1.674 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -4.723 -8.625 -0.832 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.219 -8.053 0.748 1.00 1.75 H new ATOM 318 N SER A 23 -4.578 -4.940 1.151 1.00 1.06 N ATOM 319 CA SER A 23 -4.973 -3.961 2.160 1.00 1.28 C ATOM 320 C SER A 23 -3.815 -3.018 2.471 1.00 1.19 C ATOM 321 O SER A 23 -4.008 -1.824 2.692 1.00 1.48 O ATOM 322 CB SER A 23 -5.420 -4.673 3.439 1.00 1.69 C ATOM 323 OG SER A 23 -5.993 -3.761 4.360 1.00 1.83 O ATOM 0 H SER A 23 -3.583 -5.163 1.148 1.00 1.06 H new ATOM 0 HA SER A 23 -5.805 -3.377 1.767 1.00 1.28 H new ATOM 0 HB2 SER A 23 -6.145 -5.448 3.192 1.00 1.69 H new ATOM 0 HB3 SER A 23 -4.566 -5.170 3.899 1.00 1.69 H new ATOM 0 HG SER A 23 -6.271 -4.242 5.167 1.00 1.83 H new ATOM 329 N TYR A 24 -2.613 -3.575 2.486 1.00 1.12 N ATOM 330 CA TYR A 24 -1.405 -2.813 2.763 1.00 1.37 C ATOM 331 C TYR A 24 -1.155 -1.774 1.672 1.00 1.32 C ATOM 332 O TYR A 24 -0.494 -0.760 1.902 1.00 1.59 O ATOM 333 CB TYR A 24 -0.233 -3.791 2.871 1.00 1.87 C ATOM 334 CG TYR A 24 1.130 -3.194 2.621 1.00 1.89 C ATOM 335 CD1 TYR A 24 1.619 -2.197 3.452 1.00 2.07 C ATOM 336 CD2 TYR A 24 1.919 -3.609 1.557 1.00 2.33 C ATOM 337 CE1 TYR A 24 2.855 -1.630 3.235 1.00 2.53 C ATOM 338 CE2 TYR A 24 3.162 -3.048 1.332 1.00 2.56 C ATOM 339 CZ TYR A 24 3.654 -2.133 2.150 1.00 2.61 C ATOM 340 OH TYR A 24 4.860 -1.491 1.951 1.00 3.15 O ATOM 0 H TYR A 24 -2.448 -4.566 2.307 1.00 1.12 H new ATOM 0 HA TYR A 24 -1.517 -2.270 3.702 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -0.241 -4.233 3.867 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -0.392 -4.603 2.161 1.00 1.87 H new ATOM 0 HD1 TYR A 24 1.019 -1.859 4.284 1.00 2.07 H new ATOM 0 HD2 TYR A 24 1.556 -4.382 0.895 1.00 2.33 H new ATOM 0 HE1 TYR A 24 3.215 -0.829 3.863 1.00 2.53 H new ATOM 0 HE2 TYR A 24 3.740 -3.362 0.475 1.00 2.56 H new ATOM 0 HH TYR A 24 5.329 -1.903 1.196 1.00 3.15 H new ATOM 350 N PHE A 25 -1.701 -2.029 0.489 1.00 1.15 N ATOM 351 CA PHE A 25 -1.538 -1.122 -0.641 1.00 1.31 C ATOM 352 C PHE A 25 -2.875 -0.514 -1.057 1.00 1.30 C ATOM 353 O PHE A 25 -3.030 0.708 -1.083 1.00 1.54 O ATOM 354 CB PHE A 25 -0.912 -1.869 -1.821 1.00 1.50 C ATOM 355 CG PHE A 25 -1.139 -1.210 -3.151 1.00 2.50 C ATOM 356 CD1 PHE A 25 -0.575 0.023 -3.439 1.00 3.02 C ATOM 357 CD2 PHE A 25 -1.922 -1.826 -4.113 1.00 3.40 C ATOM 358 CE1 PHE A 25 -0.787 0.629 -4.664 1.00 4.06 C ATOM 359 CE2 PHE A 25 -2.138 -1.226 -5.339 1.00 4.43 C ATOM 360 CZ PHE A 25 -1.570 0.003 -5.615 1.00 4.66 C ATOM 0 H PHE A 25 -2.261 -2.857 0.287 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.878 -0.310 -0.335 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.161 -1.961 -1.651 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -1.318 -2.880 -1.854 1.00 1.50 H new ATOM 0 HD1 PHE A 25 0.037 0.516 -2.698 1.00 3.02 H new ATOM 0 HD2 PHE A 25 -2.369 -2.786 -3.903 1.00 3.40 H new ATOM 0 HE1 PHE A 25 -0.341 1.590 -4.877 1.00 4.06 H new ATOM 0 HE2 PHE A 25 -2.750 -1.717 -6.081 1.00 4.43 H new ATOM 0 HZ PHE A 25 -1.738 0.474 -6.573 1.00 4.66 H new ATOM 370 N GLN A 26 -3.833 -1.372 -1.383 1.00 1.20 N ATOM 371 CA GLN A 26 -5.150 -0.919 -1.812 1.00 1.44 C ATOM 372 C GLN A 26 -5.950 -0.354 -0.641 1.00 1.38 C ATOM 373 O GLN A 26 -6.681 0.623 -0.796 1.00 1.69 O ATOM 374 CB GLN A 26 -5.920 -2.068 -2.466 1.00 1.78 C ATOM 375 CG GLN A 26 -7.218 -1.633 -3.122 1.00 2.32 C ATOM 376 CD GLN A 26 -6.995 -0.680 -4.280 1.00 2.63 C ATOM 377 OE1 GLN A 26 -5.965 -0.731 -4.952 1.00 2.84 O ATOM 378 NE2 GLN A 26 -7.963 0.196 -4.521 1.00 3.30 N ATOM 0 H GLN A 26 -3.723 -2.386 -1.359 1.00 1.20 H new ATOM 0 HA GLN A 26 -5.008 -0.122 -2.542 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -5.284 -2.540 -3.215 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -6.139 -2.824 -1.711 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -7.753 -2.513 -3.478 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -7.854 -1.153 -2.378 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -8.801 0.204 -3.939 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -7.869 0.861 -5.288 1.00 3.30 H new ATOM 387 N ARG A 27 -5.808 -0.982 0.527 1.00 1.20 N ATOM 388 CA ARG A 27 -6.511 -0.546 1.731 1.00 1.45 C ATOM 389 C ARG A 27 -8.019 -0.720 1.583 1.00 1.35 C ATOM 390 O ARG A 27 -8.671 0.010 0.837 1.00 1.64 O ATOM 391 CB ARG A 27 -6.180 0.915 2.051 1.00 2.15 C ATOM 392 CG ARG A 27 -4.693 1.175 2.241 1.00 3.08 C ATOM 393 CD ARG A 27 -4.419 2.625 2.604 1.00 3.84 C ATOM 394 NE ARG A 27 -2.990 2.896 2.743 1.00 4.47 N ATOM 395 CZ ARG A 27 -2.481 4.114 2.900 1.00 5.31 C ATOM 396 NH1 ARG A 27 -3.280 5.172 2.943 1.00 5.62 N ATOM 397 NH2 ARG A 27 -1.169 4.277 3.015 1.00 6.11 N ATOM 0 H ARG A 27 -5.210 -1.797 0.663 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.173 -1.173 2.556 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.551 1.548 1.245 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -6.710 1.209 2.957 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -4.307 0.524 3.025 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -4.159 0.922 1.325 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -4.838 3.276 1.837 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -4.926 2.866 3.538 1.00 3.84 H new ATOM 0 HE ARG A 27 -2.346 2.105 2.718 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -4.289 5.053 2.855 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -2.885 6.105 3.064 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -0.550 3.467 2.983 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -0.780 5.212 3.135 1.00 6.11 H new