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 Set 1.1: A 15 SER OG : rot 150:sc= -0.271 USER MOD Set 1.2: A 20 ASN :FLIP amide:sc= -0.0222 F(o=-1.5,f=-0.29) USER MOD Set 1.3: A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.764 K(o=-0.76,f=-1.4) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.0335 F(o=-0.72,f=-0.033) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 5.981 -0.806 -3.668 1.00 2.48 N ATOM 180 CA PHE A 13 5.867 -2.262 -3.727 1.00 2.60 C ATOM 181 C PHE A 13 7.003 -2.931 -2.965 1.00 2.06 C ATOM 182 O PHE A 13 8.174 -2.600 -3.151 1.00 2.38 O ATOM 183 CB PHE A 13 5.860 -2.756 -5.176 1.00 3.45 C ATOM 184 CG PHE A 13 4.609 -3.496 -5.551 1.00 4.04 C ATOM 185 CD1 PHE A 13 4.486 -4.849 -5.282 1.00 4.66 C ATOM 186 CD2 PHE A 13 3.560 -2.842 -6.175 1.00 4.44 C ATOM 187 CE1 PHE A 13 3.339 -5.536 -5.627 1.00 5.49 C ATOM 188 CE2 PHE A 13 2.409 -3.523 -6.522 1.00 5.33 C ATOM 189 CZ PHE A 13 2.298 -4.872 -6.248 1.00 5.79 C ATOM 0 HA PHE A 13 4.921 -2.532 -3.258 1.00 2.60 H new ATOM 0 HB2 PHE A 13 5.981 -1.902 -5.843 1.00 3.45 H new ATOM 0 HB3 PHE A 13 6.719 -3.408 -5.333 1.00 3.45 H new ATOM 0 HD1 PHE A 13 5.296 -5.373 -4.797 1.00 4.66 H new ATOM 0 HD2 PHE A 13 3.643 -1.787 -6.393 1.00 4.44 H new ATOM 0 HE1 PHE A 13 3.255 -6.591 -5.412 1.00 5.49 H new ATOM 0 HE2 PHE A 13 1.597 -3.001 -7.007 1.00 5.33 H new ATOM 0 HZ PHE A 13 1.400 -5.407 -6.518 1.00 5.79 H new ATOM 199 N GLU A 14 6.645 -3.875 -2.105 1.00 2.04 N ATOM 200 CA GLU A 14 7.620 -4.597 -1.312 1.00 2.10 C ATOM 201 C GLU A 14 6.975 -5.820 -0.672 1.00 2.18 C ATOM 202 O GLU A 14 7.462 -6.341 0.332 1.00 2.76 O ATOM 203 CB GLU A 14 8.204 -3.685 -0.236 1.00 2.40 C ATOM 204 CG GLU A 14 9.653 -3.990 0.077 1.00 3.05 C ATOM 205 CD GLU A 14 10.164 -3.237 1.289 1.00 3.61 C ATOM 206 OE1 GLU A 14 10.561 -2.063 1.134 1.00 4.14 O ATOM 207 OE2 GLU A 14 10.166 -3.820 2.394 1.00 3.89 O ATOM 0 H GLU A 14 5.679 -4.157 -1.941 1.00 2.04 H new ATOM 0 HA GLU A 14 8.427 -4.928 -1.966 1.00 2.10 H new ATOM 0 HB2 GLU A 14 8.119 -2.648 -0.561 1.00 2.40 H new ATOM 0 HB3 GLU A 14 7.613 -3.783 0.675 1.00 2.40 H new ATOM 0 HG2 GLU A 14 9.766 -5.061 0.246 1.00 3.05 H new ATOM 0 HG3 GLU A 14 10.267 -3.738 -0.787 1.00 3.05 H new ATOM 214 N SER A 15 5.876 -6.275 -1.268 1.00 2.07 N ATOM 215 CA SER A 15 5.150 -7.432 -0.753 1.00 2.41 C ATOM 216 C SER A 15 4.908 -8.466 -1.847 1.00 1.74 C ATOM 217 O SER A 15 5.382 -8.317 -2.974 1.00 1.50 O ATOM 218 CB SER A 15 3.814 -6.992 -0.156 1.00 3.26 C ATOM 219 OG SER A 15 2.963 -6.453 -1.155 1.00 3.94 O ATOM 0 H SER A 15 5.469 -5.861 -2.107 1.00 2.07 H new ATOM 0 HA SER A 15 5.762 -7.892 0.023 1.00 2.41 H new ATOM 0 HB2 SER A 15 3.327 -7.843 0.321 1.00 3.26 H new ATOM 0 HB3 SER A 15 3.987 -6.247 0.620 1.00 3.26 H new ATOM 0 HG SER A 15 2.028 -6.621 -0.914 1.00 3.94 H new ATOM 225 N ILE A 16 4.164 -9.515 -1.505 1.00 1.74 N ATOM 226 CA ILE A 16 3.852 -10.578 -2.453 1.00 1.55 C ATOM 227 C ILE A 16 2.602 -10.239 -3.257 1.00 1.46 C ATOM 228 O ILE A 16 2.393 -10.764 -4.351 1.00 1.88 O ATOM 229 CB ILE A 16 3.631 -11.926 -1.735 1.00 1.91 C ATOM 230 CG1 ILE A 16 4.633 -12.101 -0.589 1.00 2.50 C ATOM 231 CG2 ILE A 16 3.741 -13.078 -2.724 1.00 2.50 C ATOM 232 CD1 ILE A 16 6.081 -11.935 -1.005 1.00 2.80 C ATOM 0 H ILE A 16 3.766 -9.650 -0.576 1.00 1.74 H new ATOM 0 HA ILE A 16 4.707 -10.667 -3.124 1.00 1.55 H new ATOM 0 HB ILE A 16 2.627 -11.929 -1.311 1.00 1.91 H new ATOM 0 HG12 ILE A 16 4.405 -11.377 0.193 1.00 2.50 H new ATOM 0 HG13 ILE A 16 4.502 -13.092 -0.154 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.583 -14.022 -2.202 1.00 2.50 H new ATOM 0 HG22 ILE A 16 2.987 -12.963 -3.502 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.733 -13.076 -3.177 1.00 2.50 H new ATOM 0 HD11 ILE A 16 6.727 -12.074 -0.138 1.00 2.80 H new ATOM 0 HD12 ILE A 16 6.329 -12.677 -1.764 1.00 2.80 H new ATOM 0 HD13 ILE A 16 6.230 -10.935 -1.412 1.00 2.80 H new ATOM 244 N ALA A 17 1.773 -9.359 -2.699 1.00 1.37 N ATOM 245 CA ALA A 17 0.536 -8.936 -3.348 1.00 1.86 C ATOM 246 C ALA A 17 -0.433 -10.102 -3.519 1.00 1.46 C ATOM 247 O ALA A 17 -0.068 -11.262 -3.327 1.00 1.81 O ATOM 248 CB ALA A 17 0.829 -8.288 -4.693 1.00 2.89 C ATOM 0 H ALA A 17 1.939 -8.923 -1.792 1.00 1.37 H new ATOM 0 HA ALA A 17 0.061 -8.199 -2.701 1.00 1.86 H new ATOM 0 HB1 ALA A 17 -0.107 -7.980 -5.160 1.00 2.89 H new ATOM 0 HB2 ALA A 17 1.465 -7.415 -4.546 1.00 2.89 H new ATOM 0 HB3 ALA A 17 1.338 -9.004 -5.338 1.00 2.89 H new ATOM 254 N ASP A 18 -1.673 -9.777 -3.879 1.00 1.71 N ATOM 255 CA ASP A 18 -2.718 -10.777 -4.079 1.00 1.87 C ATOM 256 C ASP A 18 -3.072 -11.463 -2.763 1.00 1.91 C ATOM 257 O ASP A 18 -3.859 -12.410 -2.734 1.00 2.38 O ATOM 258 CB ASP A 18 -2.284 -11.812 -5.122 1.00 2.38 C ATOM 259 CG ASP A 18 -3.407 -12.756 -5.507 1.00 3.21 C ATOM 260 OD1 ASP A 18 -4.246 -12.369 -6.347 1.00 3.72 O ATOM 261 OD2 ASP A 18 -3.450 -13.881 -4.967 1.00 3.80 O ATOM 0 H ASP A 18 -1.980 -8.818 -4.039 1.00 1.71 H new ATOM 0 HA ASP A 18 -3.607 -10.266 -4.449 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -1.926 -11.297 -6.013 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -1.447 -12.389 -4.729 1.00 2.38 H new ATOM 266 N ASN A 19 -2.490 -10.970 -1.678 1.00 1.61 N ATOM 267 CA ASN A 19 -2.739 -11.521 -0.357 1.00 1.80 C ATOM 268 C ASN A 19 -2.186 -10.611 0.738 1.00 1.58 C ATOM 269 O ASN A 19 -2.262 -10.941 1.922 1.00 1.87 O ATOM 270 CB ASN A 19 -2.107 -12.904 -0.244 1.00 2.11 C ATOM 271 CG ASN A 19 -0.597 -12.868 -0.387 1.00 1.90 C ATOM 272 OD1 ASN A 19 -0.058 -13.094 -1.469 1.00 2.18 O ATOM 273 ND2 ASN A 19 0.094 -12.576 0.708 1.00 2.02 N ATOM 0 H ASN A 19 -1.839 -10.185 -1.690 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.818 -11.598 -0.222 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.367 -13.341 0.720 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -2.526 -13.555 -1.012 1.00 2.11 H new ATOM 0 HD21 ASN A 19 1.112 -12.532 0.672 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -0.393 -12.395 1.586 1.00 2.02 H new ATOM 280 N ASN A 20 -1.629 -9.466 0.343 1.00 1.29 N ATOM 281 CA ASN A 20 -1.067 -8.529 1.311 1.00 1.36 C ATOM 282 C ASN A 20 -1.145 -7.086 0.815 1.00 1.25 C ATOM 283 O ASN A 20 -1.465 -6.179 1.581 1.00 1.53 O ATOM 284 CB ASN A 20 0.384 -8.895 1.621 1.00 1.61 C ATOM 285 CG ASN A 20 1.011 -7.946 2.621 1.00 1.93 C ATOM 286 OD1 ASN A 20 1.619 -6.880 2.119 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 0.950 -8.169 3.830 1.00 2.02 N flip ATOM 0 H ASN A 20 -1.556 -9.169 -0.630 1.00 1.29 H new ATOM 0 HA ASN A 20 -1.662 -8.602 2.221 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.425 -9.912 2.012 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.965 -8.884 0.699 1.00 1.61 H new ATOM 0 HD21 ASN A 20 0.471 -9.003 4.171 1.00 2.02 H new ATOM 0 HD22 ASN A 20 1.378 -7.520 4.491 1.00 2.02 H new ATOM 294 N ASP A 21 -0.839 -6.876 -0.463 1.00 1.13 N ATOM 295 CA ASP A 21 -0.881 -5.539 -1.051 1.00 1.25 C ATOM 296 C ASP A 21 -2.273 -4.944 -0.909 1.00 1.18 C ATOM 297 O ASP A 21 -2.434 -3.734 -0.777 1.00 1.35 O ATOM 298 CB ASP A 21 -0.484 -5.582 -2.528 1.00 1.55 C ATOM 299 CG ASP A 21 -1.524 -6.278 -3.384 1.00 2.32 C ATOM 300 OD1 ASP A 21 -2.112 -7.273 -2.910 1.00 2.65 O ATOM 301 OD2 ASP A 21 -1.752 -5.828 -4.526 1.00 2.98 O ATOM 0 H ASP A 21 -0.560 -7.613 -1.111 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.168 -4.911 -0.517 1.00 1.25 H new ATOM 0 HB2 ASP A 21 -0.338 -4.565 -2.892 1.00 1.55 H new ATOM 0 HB3 ASP A 21 0.471 -6.097 -2.630 1.00 1.55 H new ATOM 306 N ASP A 22 -3.280 -5.806 -0.935 1.00 1.15 N ATOM 307 CA ASP A 22 -4.660 -5.373 -0.799 1.00 1.37 C ATOM 308 C ASP A 22 -4.973 -5.047 0.657 1.00 1.28 C ATOM 309 O ASP A 22 -6.133 -4.876 1.032 1.00 1.60 O ATOM 310 CB ASP A 22 -5.599 -6.464 -1.312 1.00 1.75 C ATOM 311 CG ASP A 22 -5.687 -6.484 -2.824 1.00 2.48 C ATOM 312 OD1 ASP A 22 -4.814 -7.109 -3.461 1.00 2.91 O ATOM 313 OD2 ASP A 22 -6.631 -5.877 -3.372 1.00 3.05 O ATOM 0 H ASP A 22 -3.164 -6.813 -1.050 1.00 1.15 H new ATOM 0 HA ASP A 22 -4.807 -4.471 -1.393 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -5.252 -7.435 -0.958 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -6.594 -6.309 -0.895 1.00 1.75 H new ATOM 318 N SER A 23 -3.924 -4.956 1.471 1.00 1.06 N ATOM 319 CA SER A 23 -4.075 -4.656 2.888 1.00 1.28 C ATOM 320 C SER A 23 -3.309 -3.395 3.272 1.00 1.19 C ATOM 321 O SER A 23 -3.762 -2.620 4.114 1.00 1.48 O ATOM 322 CB SER A 23 -3.583 -5.834 3.731 1.00 1.69 C ATOM 323 OG SER A 23 -3.982 -5.695 5.083 1.00 1.83 O ATOM 0 H SER A 23 -2.958 -5.087 1.170 1.00 1.06 H new ATOM 0 HA SER A 23 -5.134 -4.486 3.082 1.00 1.28 H new ATOM 0 HB2 SER A 23 -3.978 -6.765 3.326 1.00 1.69 H new ATOM 0 HB3 SER A 23 -2.496 -5.897 3.674 1.00 1.69 H new ATOM 0 HG SER A 23 -3.657 -6.461 5.600 1.00 1.83 H new ATOM 329 N TYR A 24 -2.145 -3.189 2.655 1.00 1.12 N ATOM 330 CA TYR A 24 -1.329 -2.015 2.963 1.00 1.37 C ATOM 331 C TYR A 24 -1.089 -1.148 1.728 1.00 1.32 C ATOM 332 O TYR A 24 -0.952 0.071 1.834 1.00 1.59 O ATOM 333 CB TYR A 24 0.012 -2.448 3.567 1.00 1.87 C ATOM 334 CG TYR A 24 1.096 -2.701 2.539 1.00 1.89 C ATOM 335 CD1 TYR A 24 1.075 -3.838 1.742 1.00 2.07 C ATOM 336 CD2 TYR A 24 2.137 -1.798 2.367 1.00 2.33 C ATOM 337 CE1 TYR A 24 2.060 -4.067 0.801 1.00 2.53 C ATOM 338 CE2 TYR A 24 3.126 -2.020 1.427 1.00 2.56 C ATOM 339 CZ TYR A 24 3.084 -3.155 0.647 1.00 2.61 C ATOM 340 OH TYR A 24 4.066 -3.380 -0.290 1.00 3.15 O ATOM 0 H TYR A 24 -1.750 -3.810 1.949 1.00 1.12 H new ATOM 0 HA TYR A 24 -1.879 -1.414 3.688 1.00 1.37 H new ATOM 0 HB2 TYR A 24 0.353 -1.678 4.258 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -0.140 -3.356 4.151 1.00 1.87 H new ATOM 0 HD1 TYR A 24 0.276 -4.555 1.860 1.00 2.07 H new ATOM 0 HD2 TYR A 24 2.174 -0.908 2.978 1.00 2.33 H new ATOM 0 HE1 TYR A 24 2.029 -4.956 0.188 1.00 2.53 H new ATOM 0 HE2 TYR A 24 3.928 -1.307 1.305 1.00 2.56 H new ATOM 0 HH TYR A 24 4.711 -2.642 -0.272 1.00 3.15 H new ATOM 350 N PHE A 25 -1.037 -1.780 0.560 1.00 1.15 N ATOM 351 CA PHE A 25 -0.798 -1.059 -0.686 1.00 1.31 C ATOM 352 C PHE A 25 -2.082 -0.430 -1.194 1.00 1.30 C ATOM 353 O PHE A 25 -2.068 0.656 -1.774 1.00 1.54 O ATOM 354 CB PHE A 25 -0.242 -2.007 -1.746 1.00 1.50 C ATOM 355 CG PHE A 25 0.530 -1.316 -2.832 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.718 -0.664 -2.545 1.00 3.40 C ATOM 357 CD2 PHE A 25 0.068 -1.317 -4.138 1.00 3.02 C ATOM 358 CE1 PHE A 25 2.431 -0.026 -3.540 1.00 4.43 C ATOM 359 CE2 PHE A 25 0.777 -0.681 -5.138 1.00 4.06 C ATOM 360 CZ PHE A 25 1.960 -0.045 -4.846 1.00 4.66 C ATOM 0 H PHE A 25 -1.157 -2.787 0.450 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.071 -0.271 -0.489 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.405 -2.739 -1.262 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -1.068 -2.559 -2.195 1.00 1.50 H new ATOM 0 HD1 PHE A 25 2.091 -0.655 -1.531 1.00 3.40 H new ATOM 0 HD2 PHE A 25 -0.857 -1.821 -4.377 1.00 3.02 H new ATOM 0 HE1 PHE A 25 3.352 0.486 -3.303 1.00 4.43 H new ATOM 0 HE2 PHE A 25 0.402 -0.683 -6.151 1.00 4.06 H new ATOM 0 HZ PHE A 25 2.522 0.439 -5.631 1.00 4.66 H new ATOM 370 N GLN A 26 -3.192 -1.120 -0.972 1.00 1.20 N ATOM 371 CA GLN A 26 -4.486 -0.634 -1.416 1.00 1.44 C ATOM 372 C GLN A 26 -5.401 -0.342 -0.230 1.00 1.38 C ATOM 373 O GLN A 26 -6.245 0.552 -0.294 1.00 1.69 O ATOM 374 CB GLN A 26 -5.144 -1.650 -2.350 1.00 1.78 C ATOM 375 CG GLN A 26 -4.388 -1.861 -3.650 1.00 2.32 C ATOM 376 CD GLN A 26 -5.116 -2.786 -4.607 1.00 2.63 C ATOM 377 OE1 GLN A 26 -4.843 -4.081 -4.502 1.00 2.84 O flip ATOM 378 NE2 GLN A 26 -5.915 -2.342 -5.431 1.00 3.30 N flip ATOM 0 H GLN A 26 -3.220 -2.017 -0.487 1.00 1.20 H new ATOM 0 HA GLN A 26 -4.326 0.297 -1.960 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -5.231 -2.605 -1.831 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -6.157 -1.318 -2.578 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -4.229 -0.897 -4.133 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -3.404 -2.274 -3.430 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -6.095 -1.339 -5.477 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -6.397 -2.977 -6.067 1.00 3.30 H new ATOM 387 N ARG A 27 -5.224 -1.102 0.849 1.00 1.20 N ATOM 388 CA ARG A 27 -6.028 -0.938 2.053 1.00 1.45 C ATOM 389 C ARG A 27 -7.516 -1.082 1.751 1.00 1.35 C ATOM 390 O ARG A 27 -8.161 -0.140 1.291 1.00 1.64 O ATOM 391 CB ARG A 27 -5.754 0.419 2.694 1.00 2.15 C ATOM 392 CG ARG A 27 -5.991 0.428 4.190 1.00 3.08 C ATOM 393 CD ARG A 27 -5.756 1.804 4.789 1.00 3.84 C ATOM 394 NE ARG A 27 -6.692 2.796 4.269 1.00 4.47 N ATOM 395 CZ ARG A 27 -7.047 3.896 4.928 1.00 5.31 C ATOM 396 NH1 ARG A 27 -6.547 4.144 6.131 1.00 5.62 N ATOM 397 NH2 ARG A 27 -7.902 4.748 4.382 1.00 6.11 N ATOM 0 H ARG A 27 -4.525 -1.842 0.911 1.00 1.20 H new ATOM 0 HA ARG A 27 -5.746 -1.726 2.751 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -4.722 0.707 2.494 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -6.391 1.170 2.227 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -7.013 0.110 4.398 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -5.329 -0.294 4.667 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -5.853 1.748 5.873 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -4.736 2.122 4.576 1.00 3.84 H new ATOM 0 HE ARG A 27 -7.098 2.637 3.347 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -5.888 3.490 6.554 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -6.821 4.988 6.633 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -8.288 4.561 3.457 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -8.174 5.591 4.887 1.00 6.11 H new