USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 123 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 22 ASN : amide:sc= -0.0885 K(o=-2.1,f=-1.5) USER MOD Set 1.2: A 23 HIS : no HD1:sc= -1.99 K(o=-2.1,f=-1.5) USER MOD Single : A 11 HIS : no HD1:sc= -0.821 X(o=-0.82,f=-1.3) USER MOD Single : A 14 LYS NZ :NH3+ 164:sc= -0.0622 (180deg=-0.568) USER MOD Single : A 15 HIS : no HD1:sc= -5.07! C(o=-5.1!,f=-5.9!) USER MOD Single : A 18 HIS : no HE2:sc= -3.35! C(o=-3.3!,f=-6.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 53.093 14.116 -0.467 1.00 0.00 N ATOM 138 CA ARG A 10 52.202 13.464 0.482 1.00 0.00 C ATOM 139 C ARG A 10 51.272 12.505 -0.243 1.00 0.00 C ATOM 140 O ARG A 10 50.163 12.240 0.222 1.00 0.00 O ATOM 141 CB ARG A 10 51.382 14.510 1.251 1.00 0.00 C ATOM 142 CG ARG A 10 52.287 15.661 1.709 1.00 0.00 C ATOM 143 CD ARG A 10 53.434 15.121 2.570 1.00 0.00 C ATOM 144 NE ARG A 10 52.907 14.125 3.545 1.00 0.00 N ATOM 145 CZ ARG A 10 53.730 13.472 4.321 1.00 0.00 C ATOM 146 NH1 ARG A 10 54.367 12.429 3.864 1.00 0.00 N ATOM 147 NH2 ARG A 10 53.914 13.863 5.552 1.00 0.00 N ATOM 0 HA ARG A 10 52.806 12.900 1.193 1.00 0.00 H new ATOM 0 HB2 ARG A 10 50.584 14.896 0.616 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.906 14.046 2.115 1.00 0.00 H new ATOM 0 HG2 ARG A 10 52.689 16.185 0.842 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.706 16.386 2.278 1.00 0.00 H new ATOM 0 HD2 ARG A 10 54.190 14.658 1.936 1.00 0.00 H new ATOM 0 HD3 ARG A 10 53.920 15.940 3.100 1.00 0.00 H new ATOM 0 HE ARG A 10 51.903 13.953 3.606 1.00 0.00 H new ATOM 0 HH11 ARG A 10 54.222 12.124 2.901 1.00 0.00 H new ATOM 0 HH12 ARG A 10 55.010 11.918 4.469 1.00 0.00 H new ATOM 0 HH21 ARG A 10 53.415 14.678 5.908 1.00 0.00 H new ATOM 0 HH22 ARG A 10 54.557 13.353 6.158 1.00 0.00 H new ATOM 161 N HIS A 11 51.731 11.974 -1.382 1.00 0.00 N ATOM 162 CA HIS A 11 50.923 11.028 -2.156 1.00 0.00 C ATOM 163 C HIS A 11 51.324 9.622 -1.831 1.00 0.00 C ATOM 164 O HIS A 11 51.932 8.913 -2.632 1.00 0.00 O ATOM 165 CB HIS A 11 51.047 11.296 -3.658 1.00 0.00 C ATOM 166 CG HIS A 11 50.036 10.468 -4.403 1.00 0.00 C ATOM 167 ND1 HIS A 11 48.789 10.963 -4.753 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.071 9.177 -4.870 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.131 9.985 -5.401 1.00 0.00 C ATOM 170 NE2 HIS A 11 48.868 8.874 -5.500 1.00 0.00 N ATOM 0 H HIS A 11 52.646 12.180 -1.783 1.00 0.00 H new ATOM 0 HA HIS A 11 49.877 11.165 -1.882 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.887 12.355 -3.863 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.053 11.053 -3.999 1.00 0.00 H new ATOM 0 HD2 HIS A 11 50.906 8.500 -4.764 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.130 10.085 -5.793 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.605 7.993 -5.942 1.00 0.00 H new ATOM 178 N ALA A 12 50.947 9.265 -0.621 1.00 0.00 N ATOM 179 CA ALA A 12 51.204 7.962 -0.035 1.00 0.00 C ATOM 180 C ALA A 12 50.846 8.090 1.407 1.00 0.00 C ATOM 181 O ALA A 12 50.188 7.245 2.004 1.00 0.00 O ATOM 182 CB ALA A 12 52.600 7.737 -0.070 1.00 0.00 C ATOM 0 H ALA A 12 50.438 9.891 0.002 1.00 0.00 H new ATOM 0 HA ALA A 12 50.658 7.172 -0.551 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.823 6.763 0.365 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.947 7.761 -1.103 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.108 8.514 0.501 1.00 0.00 H new ATOM 188 N ALA A 13 51.061 9.347 1.863 1.00 0.00 N ATOM 189 CA ALA A 13 50.453 9.701 3.089 1.00 0.00 C ATOM 190 C ALA A 13 49.018 9.509 2.598 1.00 0.00 C ATOM 191 O ALA A 13 48.021 9.623 3.311 1.00 0.00 O ATOM 192 CB ALA A 13 50.741 11.145 3.479 1.00 0.00 C ATOM 0 H ALA A 13 51.621 10.067 1.407 1.00 0.00 H new ATOM 0 HA ALA A 13 50.759 9.154 3.981 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.253 11.370 4.427 1.00 0.00 H new ATOM 0 HB2 ALA A 13 51.817 11.286 3.582 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.359 11.813 2.707 1.00 0.00 H new ATOM 198 N LYS A 14 49.034 9.127 1.259 1.00 0.00 N ATOM 199 CA LYS A 14 47.847 8.794 0.483 1.00 0.00 C ATOM 200 C LYS A 14 47.851 7.338 0.032 1.00 0.00 C ATOM 201 O LYS A 14 48.659 6.547 0.472 1.00 0.00 O ATOM 202 CB LYS A 14 47.968 9.621 -0.769 1.00 0.00 C ATOM 203 CG LYS A 14 46.650 9.690 -1.591 1.00 0.00 C ATOM 204 CD LYS A 14 46.468 11.091 -2.194 1.00 0.00 C ATOM 205 CE LYS A 14 45.266 11.087 -3.140 1.00 0.00 C ATOM 206 NZ LYS A 14 44.067 10.576 -2.416 1.00 0.00 N ATOM 0 H LYS A 14 49.897 9.053 0.721 1.00 0.00 H new ATOM 0 HA LYS A 14 46.950 8.971 1.077 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.273 10.632 -0.500 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.757 9.206 -1.396 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.670 8.945 -2.386 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.801 9.450 -0.951 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.317 11.823 -1.401 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.368 11.386 -2.734 1.00 0.00 H new ATOM 0 HE2 LYS A 14 45.078 12.094 -3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 14 45.474 10.461 -4.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.209 10.820 -2.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.133 9.542 -2.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.021 11.008 -1.471 1.00 0.00 H new ATOM 220 N HIS A 15 46.945 7.034 -0.908 1.00 0.00 N ATOM 221 CA HIS A 15 46.822 5.702 -1.506 1.00 0.00 C ATOM 222 C HIS A 15 47.141 4.611 -0.507 1.00 0.00 C ATOM 223 O HIS A 15 47.467 3.492 -0.892 1.00 0.00 O ATOM 224 CB HIS A 15 47.771 5.591 -2.703 1.00 0.00 C ATOM 225 CG HIS A 15 47.486 4.325 -3.465 1.00 0.00 C ATOM 226 ND1 HIS A 15 46.470 4.242 -4.405 1.00 0.00 N ATOM 227 CD2 HIS A 15 48.076 3.086 -3.441 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.479 2.992 -4.902 1.00 0.00 C ATOM 229 NE2 HIS A 15 47.438 2.246 -4.349 1.00 0.00 N ATOM 0 H HIS A 15 46.275 7.710 -1.275 1.00 0.00 H new ATOM 0 HA HIS A 15 45.789 5.571 -1.830 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.649 6.455 -3.357 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.806 5.595 -2.360 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.909 2.806 -2.813 1.00 0.00 H new ATOM 0 HE1 HIS A 15 45.794 2.635 -5.657 1.00 0.00 H new ATOM 0 HE2 HIS A 15 47.656 1.270 -4.549 1.00 0.00 H new ATOM 237 N ILE A 16 47.038 4.955 0.769 1.00 0.00 N ATOM 238 CA ILE A 16 47.309 4.035 1.837 1.00 0.00 C ATOM 239 C ILE A 16 47.326 4.769 3.127 1.00 0.00 C ATOM 240 O ILE A 16 46.714 4.366 4.117 1.00 0.00 O ATOM 241 CB ILE A 16 48.634 3.216 1.631 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.020 2.496 2.954 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.793 4.160 1.190 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.880 1.251 2.673 1.00 0.00 C ATOM 0 H ILE A 16 46.762 5.886 1.082 1.00 0.00 H new ATOM 0 HA ILE A 16 46.508 3.296 1.844 1.00 0.00 H new ATOM 0 HB ILE A 16 48.468 2.474 0.850 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.568 3.183 3.600 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.117 2.205 3.491 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.704 3.578 1.051 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.528 4.648 0.252 1.00 0.00 H new ATOM 0 HG23 ILE A 16 49.959 4.916 1.958 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.136 0.766 3.615 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.320 0.556 2.047 1.00 0.00 H new ATOM 0 HD13 ILE A 16 50.793 1.548 2.158 1.00 0.00 H new ATOM 256 N GLY A 17 47.943 5.882 3.069 1.00 0.00 N ATOM 257 CA GLY A 17 47.962 6.759 4.193 1.00 0.00 C ATOM 258 C GLY A 17 46.596 7.387 4.246 1.00 0.00 C ATOM 259 O GLY A 17 46.188 7.948 5.262 1.00 0.00 O ATOM 0 H GLY A 17 48.450 6.220 2.251 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.177 6.213 5.111 1.00 0.00 H new ATOM 0 HA3 GLY A 17 48.737 7.518 4.084 1.00 0.00 H new ATOM 263 N HIS A 18 45.850 7.231 3.124 1.00 0.00 N ATOM 264 CA HIS A 18 44.474 7.741 3.072 1.00 0.00 C ATOM 265 C HIS A 18 43.545 6.651 3.580 1.00 0.00 C ATOM 266 O HIS A 18 42.535 6.922 4.228 1.00 0.00 O ATOM 267 CB HIS A 18 44.060 8.129 1.647 1.00 0.00 C ATOM 268 CG HIS A 18 42.649 8.651 1.660 1.00 0.00 C ATOM 269 ND1 HIS A 18 41.946 8.854 2.837 1.00 0.00 N ATOM 270 CD2 HIS A 18 41.801 9.028 0.648 1.00 0.00 C ATOM 271 CE1 HIS A 18 40.733 9.333 2.507 1.00 0.00 C ATOM 272 NE2 HIS A 18 40.592 9.458 1.186 1.00 0.00 N ATOM 0 H HIS A 18 46.172 6.770 2.273 1.00 0.00 H new ATOM 0 HA HIS A 18 44.412 8.637 3.690 1.00 0.00 H new ATOM 0 HB2 HIS A 18 44.736 8.888 1.254 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.133 7.264 0.987 1.00 0.00 H new ATOM 0 HD1 HIS A 18 42.286 8.673 3.781 1.00 0.00 H new ATOM 0 HD2 HIS A 18 42.037 8.996 -0.405 1.00 0.00 H new ATOM 0 HE1 HIS A 18 39.966 9.586 3.224 1.00 0.00 H new ATOM 280 N ALA A 19 43.911 5.405 3.285 1.00 0.00 N ATOM 281 CA ALA A 19 43.116 4.257 3.723 1.00 0.00 C ATOM 282 C ALA A 19 43.948 2.981 3.681 1.00 0.00 C ATOM 283 O ALA A 19 44.352 2.451 4.716 1.00 0.00 O ATOM 284 CB ALA A 19 41.884 4.110 2.834 1.00 0.00 C ATOM 0 H ALA A 19 44.745 5.165 2.749 1.00 0.00 H new ATOM 0 HA ALA A 19 42.797 4.426 4.752 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.296 3.254 3.165 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.278 5.013 2.900 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.197 3.958 1.801 1.00 0.00 H new ATOM 290 N ALA A 20 44.198 2.504 2.476 1.00 0.00 N ATOM 291 CA ALA A 20 44.982 1.296 2.272 1.00 0.00 C ATOM 292 C ALA A 20 45.346 1.204 0.802 1.00 0.00 C ATOM 293 O ALA A 20 46.321 0.557 0.420 1.00 0.00 O ATOM 294 CB ALA A 20 44.178 0.075 2.692 1.00 0.00 C ATOM 0 H ALA A 20 43.867 2.938 1.615 1.00 0.00 H new ATOM 0 HA ALA A 20 45.888 1.332 2.877 1.00 0.00 H new ATOM 0 HB1 ALA A 20 44.774 -0.824 2.535 1.00 0.00 H new ATOM 0 HB2 ALA A 20 43.916 0.157 3.747 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.268 0.016 2.095 1.00 0.00 H new ATOM 300 N VAL A 21 44.537 1.877 -0.015 1.00 0.00 N ATOM 301 CA VAL A 21 44.735 1.911 -1.458 1.00 0.00 C ATOM 302 C VAL A 21 44.195 3.226 -2.017 1.00 0.00 C ATOM 303 O VAL A 21 44.470 3.568 -3.162 1.00 0.00 O ATOM 304 CB VAL A 21 43.995 0.740 -2.149 1.00 0.00 C ATOM 305 CG1 VAL A 21 44.340 0.716 -3.647 1.00 0.00 C ATOM 306 CG2 VAL A 21 44.412 -0.588 -1.500 1.00 0.00 C ATOM 0 H VAL A 21 43.730 2.411 0.306 1.00 0.00 H new ATOM 0 HA VAL A 21 45.803 1.821 -1.655 1.00 0.00 H new ATOM 0 HB VAL A 21 42.920 0.877 -2.033 1.00 0.00 H new ATOM 0 HG11 VAL A 21 43.816 -0.110 -4.128 1.00 0.00 H new ATOM 0 HG12 VAL A 21 44.034 1.656 -4.106 1.00 0.00 H new ATOM 0 HG13 VAL A 21 45.415 0.585 -3.771 1.00 0.00 H new ATOM 0 HG21 VAL A 21 43.890 -1.411 -1.988 1.00 0.00 H new ATOM 0 HG22 VAL A 21 45.488 -0.725 -1.610 1.00 0.00 H new ATOM 0 HG23 VAL A 21 44.155 -0.572 -0.441 1.00 0.00 H new ATOM 316 N ASN A 22 43.427 3.952 -1.183 1.00 0.00 N ATOM 317 CA ASN A 22 42.821 5.242 -1.568 1.00 0.00 C ATOM 318 C ASN A 22 41.583 5.503 -0.708 1.00 0.00 C ATOM 319 O ASN A 22 41.290 6.641 -0.349 1.00 0.00 O ATOM 320 CB ASN A 22 42.403 5.233 -3.055 1.00 0.00 C ATOM 321 CG ASN A 22 41.398 6.356 -3.355 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.663 7.512 -3.090 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.250 6.059 -3.901 1.00 0.00 N ATOM 0 H ASN A 22 43.210 3.664 -0.229 1.00 0.00 H new ATOM 0 HA ASN A 22 43.562 6.027 -1.413 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.285 5.353 -3.684 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.961 4.269 -3.306 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.576 6.797 -4.105 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.027 5.089 -4.124 1.00 0.00 H new ATOM 330 N HIS A 23 40.853 4.439 -0.417 1.00 0.00 N ATOM 331 CA HIS A 23 39.627 4.553 0.368 1.00 0.00 C ATOM 332 C HIS A 23 39.160 3.183 0.853 1.00 0.00 C ATOM 333 O HIS A 23 38.881 2.293 0.049 1.00 0.00 O ATOM 334 CB HIS A 23 38.526 5.201 -0.482 1.00 0.00 C ATOM 335 CG HIS A 23 38.140 4.287 -1.616 1.00 0.00 C ATOM 336 ND1 HIS A 23 36.823 4.138 -2.026 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.881 3.470 -2.437 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.812 3.265 -3.048 1.00 0.00 C ATOM 339 NE2 HIS A 23 38.039 2.826 -3.339 1.00 0.00 N ATOM 0 H HIS A 23 41.083 3.489 -0.709 1.00 0.00 H new ATOM 0 HA HIS A 23 39.834 5.175 1.239 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.654 5.412 0.138 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.875 6.155 -0.877 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.953 3.347 -2.389 1.00 0.00 H new ATOM 0 HE1 HIS A 23 35.919 2.956 -3.571 1.00 0.00 H new ATOM 0 HE2 HIS A 23 38.303 2.161 -4.066 1.00 0.00 H new ATOM 347 N TYR A 24 39.067 3.024 2.168 1.00 0.00 N ATOM 348 CA TYR A 24 38.619 1.760 2.739 1.00 0.00 C ATOM 349 C TYR A 24 37.126 1.581 2.494 1.00 0.00 C ATOM 350 O TYR A 24 36.535 0.576 2.891 1.00 0.00 O ATOM 351 CB TYR A 24 38.902 1.728 4.242 1.00 0.00 C ATOM 352 CG TYR A 24 38.134 2.837 4.924 1.00 0.00 C ATOM 353 CD1 TYR A 24 36.777 2.648 5.264 1.00 0.00 C ATOM 354 CD2 TYR A 24 38.772 4.062 5.223 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.057 3.683 5.901 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.053 5.095 5.860 1.00 0.00 C ATOM 357 CZ TYR A 24 36.695 4.906 6.200 1.00 0.00 C ATOM 358 OH TYR A 24 36.010 5.893 6.879 1.00 0.00 O ATOM 0 H TYR A 24 39.293 3.746 2.852 1.00 0.00 H new ATOM 0 HA TYR A 24 39.163 0.947 2.259 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.612 0.762 4.657 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.970 1.846 4.424 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.289 1.712 5.037 1.00 0.00 H new ATOM 0 HD2 TYR A 24 39.810 4.207 4.964 1.00 0.00 H new ATOM 0 HE1 TYR A 24 35.018 3.539 6.159 1.00 0.00 H new ATOM 0 HE2 TYR A 24 38.541 6.031 6.088 1.00 0.00 H new ATOM 0 HH TYR A 24 36.594 6.670 7.005 1.00 0.00 H new ATOM 368 N LEU A 25 36.523 2.566 1.836 1.00 0.00 N ATOM 369 CA LEU A 25 35.096 2.517 1.539 1.00 0.00 C ATOM 370 C LEU A 25 34.800 1.400 0.542 1.00 0.00 C ATOM 371 O LEU A 25 34.447 0.285 0.929 1.00 0.00 O ATOM 372 CB LEU A 25 34.639 3.864 0.959 1.00 0.00 C ATOM 373 CG LEU A 25 33.091 3.943 0.910 1.00 0.00 C ATOM 374 CD1 LEU A 25 32.524 4.374 2.273 1.00 0.00 C ATOM 375 CD2 LEU A 25 32.660 4.969 -0.146 1.00 0.00 C ATOM 0 H LEU A 25 36.998 3.404 1.500 1.00 0.00 H new ATOM 0 HA LEU A 25 34.552 2.318 2.462 1.00 0.00 H new ATOM 0 HB2 LEU A 25 35.031 4.679 1.567 1.00 0.00 H new ATOM 0 HB3 LEU A 25 35.046 3.991 -0.044 1.00 0.00 H new ATOM 0 HG LEU A 25 32.707 2.955 0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 25 31.437 4.423 2.216 1.00 0.00 H new ATOM 0 HD12 LEU A 25 32.815 3.650 3.034 1.00 0.00 H new ATOM 0 HD13 LEU A 25 32.918 5.355 2.537 1.00 0.00 H new ATOM 0 HD21 LEU A 25 31.572 5.023 -0.178 1.00 0.00 H new ATOM 0 HD22 LEU A 25 33.064 5.948 0.112 1.00 0.00 H new ATOM 0 HD23 LEU A 25 33.038 4.666 -1.123 1.00 0.00 H new