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 11 HIS : no HD1:sc= -5.44! C(o=-11!,f=-10!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -152:sc= -5.14! (180deg=-3.76) USER MOD Single : A 15 HIS : no HD1:sc= -1.55 K(o=-1.6,f=-2.3!) USER MOD Single : A 18 HIS : no HE2:sc= -1.9 K(o=-1.9,f=-3.6!) USER MOD Single : A 22 ASN : amide:sc= -1.44 K(o=-1.4,f=-5!) USER MOD Single : A 23 HIS : no HD1:sc= -1.11! C(o=-1.1!,f=-0.91!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 53.363 13.684 0.371 1.00 0.00 N ATOM 138 CA ARG A 10 51.980 13.952 -0.011 1.00 0.00 C ATOM 139 C ARG A 10 51.444 12.821 -0.885 1.00 0.00 C ATOM 140 O ARG A 10 50.631 13.042 -1.782 1.00 0.00 O ATOM 141 CB ARG A 10 51.896 15.295 -0.761 1.00 0.00 C ATOM 142 CG ARG A 10 50.468 15.853 -0.697 1.00 0.00 C ATOM 143 CD ARG A 10 50.415 17.204 -1.414 1.00 0.00 C ATOM 144 NE ARG A 10 49.030 17.751 -1.339 1.00 0.00 N ATOM 145 CZ ARG A 10 48.471 17.952 -0.178 1.00 0.00 C ATOM 146 NH1 ARG A 10 49.198 18.309 0.844 1.00 0.00 N ATOM 147 NH2 ARG A 10 47.181 17.798 -0.040 1.00 0.00 N ATOM 0 HA ARG A 10 51.368 14.012 0.889 1.00 0.00 H new ATOM 0 HB2 ARG A 10 52.593 16.009 -0.321 1.00 0.00 H new ATOM 0 HB3 ARG A 10 52.194 15.158 -1.801 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.772 15.155 -1.162 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.157 15.968 0.341 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.118 17.899 -0.955 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.716 17.088 -2.455 1.00 0.00 H new ATOM 0 HE ARG A 10 48.520 17.968 -2.195 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.205 18.431 0.736 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.760 18.466 1.752 1.00 0.00 H new ATOM 0 HH21 ARG A 10 46.612 17.521 -0.840 1.00 0.00 H new ATOM 0 HH22 ARG A 10 46.743 17.955 0.868 1.00 0.00 H new ATOM 161 N HIS A 11 51.900 11.605 -0.609 1.00 0.00 N ATOM 162 CA HIS A 11 51.451 10.446 -1.368 1.00 0.00 C ATOM 163 C HIS A 11 51.824 9.175 -0.665 1.00 0.00 C ATOM 164 O HIS A 11 52.871 9.089 -0.027 1.00 0.00 O ATOM 165 CB HIS A 11 52.024 10.468 -2.788 1.00 0.00 C ATOM 166 CG HIS A 11 51.348 9.417 -3.626 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.424 8.068 -3.322 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.583 9.502 -4.763 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.723 7.400 -4.256 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.189 8.228 -5.159 1.00 0.00 N ATOM 0 H HIS A 11 52.574 11.398 0.128 1.00 0.00 H new ATOM 0 HA HIS A 11 50.364 10.490 -1.441 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.877 11.452 -3.234 1.00 0.00 H new ATOM 0 HB3 HIS A 11 53.099 10.288 -2.759 1.00 0.00 H new ATOM 0 HD2 HIS A 11 50.326 10.419 -5.273 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.606 6.326 -4.274 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.616 7.979 -5.965 1.00 0.00 H new ATOM 178 N ALA A 12 50.897 8.217 -0.774 1.00 0.00 N ATOM 179 CA ALA A 12 50.986 6.902 -0.141 1.00 0.00 C ATOM 180 C ALA A 12 50.776 7.050 1.334 1.00 0.00 C ATOM 181 O ALA A 12 50.063 6.275 1.966 1.00 0.00 O ATOM 182 CB ALA A 12 52.279 6.376 -0.287 1.00 0.00 C ATOM 0 H ALA A 12 50.044 8.341 -1.319 1.00 0.00 H new ATOM 0 HA ALA A 12 50.240 6.256 -0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.329 5.397 0.189 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.514 6.276 -1.347 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.999 7.046 0.183 1.00 0.00 H new ATOM 188 N ALA A 13 51.205 8.232 1.826 1.00 0.00 N ATOM 189 CA ALA A 13 50.761 8.594 3.114 1.00 0.00 C ATOM 190 C ALA A 13 49.279 8.647 2.742 1.00 0.00 C ATOM 191 O ALA A 13 48.377 8.919 3.536 1.00 0.00 O ATOM 192 CB ALA A 13 51.298 9.951 3.546 1.00 0.00 C ATOM 0 H ALA A 13 51.823 8.893 1.355 1.00 0.00 H new ATOM 0 HA ALA A 13 51.049 7.954 3.948 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.929 10.187 4.544 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.388 9.924 3.559 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.962 10.715 2.845 1.00 0.00 H new ATOM 198 N LYS A 14 49.121 8.278 1.408 1.00 0.00 N ATOM 199 CA LYS A 14 47.827 8.159 0.737 1.00 0.00 C ATOM 200 C LYS A 14 47.560 6.730 0.282 1.00 0.00 C ATOM 201 O LYS A 14 48.293 5.821 0.606 1.00 0.00 O ATOM 202 CB LYS A 14 47.926 8.990 -0.531 1.00 0.00 C ATOM 203 CG LYS A 14 46.532 9.285 -1.172 1.00 0.00 C ATOM 204 CD LYS A 14 46.441 10.733 -1.720 1.00 0.00 C ATOM 205 CE LYS A 14 47.097 10.830 -3.104 1.00 0.00 C ATOM 206 NZ LYS A 14 48.551 10.536 -2.993 1.00 0.00 N ATOM 0 H LYS A 14 49.911 8.062 0.799 1.00 0.00 H new ATOM 0 HA LYS A 14 47.040 8.474 1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.423 9.933 -0.304 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.550 8.467 -1.255 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.348 8.579 -1.981 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.750 9.129 -0.429 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.397 11.038 -1.785 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.931 11.420 -1.030 1.00 0.00 H new ATOM 0 HE2 LYS A 14 46.626 10.127 -3.790 1.00 0.00 H new ATOM 0 HE3 LYS A 14 46.949 11.827 -3.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 49.064 11.034 -3.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 48.900 10.857 -2.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 48.706 9.512 -3.086 1.00 0.00 H new ATOM 220 N HIS A 15 46.506 6.585 -0.529 1.00 0.00 N ATOM 221 CA HIS A 15 46.115 5.302 -1.112 1.00 0.00 C ATOM 222 C HIS A 15 46.400 4.146 -0.173 1.00 0.00 C ATOM 223 O HIS A 15 46.511 3.006 -0.614 1.00 0.00 O ATOM 224 CB HIS A 15 46.875 5.086 -2.423 1.00 0.00 C ATOM 225 CG HIS A 15 46.345 3.863 -3.118 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.048 2.668 -3.151 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.184 3.632 -3.814 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.311 1.782 -3.845 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.164 2.318 -4.272 1.00 0.00 N ATOM 0 H HIS A 15 45.899 7.359 -0.799 1.00 0.00 H new ATOM 0 HA HIS A 15 45.041 5.332 -1.294 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.765 5.959 -3.067 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.940 4.970 -2.223 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.404 4.360 -3.981 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.610 0.762 -4.034 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.432 1.862 -4.816 1.00 0.00 H new ATOM 237 N ILE A 16 46.518 4.459 1.116 1.00 0.00 N ATOM 238 CA ILE A 16 46.802 3.471 2.129 1.00 0.00 C ATOM 239 C ILE A 16 47.114 4.154 3.412 1.00 0.00 C ATOM 240 O ILE A 16 46.664 3.768 4.485 1.00 0.00 O ATOM 241 CB ILE A 16 47.946 2.497 1.712 1.00 0.00 C ATOM 242 CG1 ILE A 16 48.402 1.655 2.927 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.158 3.289 1.148 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.317 0.485 2.490 1.00 0.00 C ATOM 0 H ILE A 16 46.418 5.408 1.477 1.00 0.00 H new ATOM 0 HA ILE A 16 45.913 2.853 2.255 1.00 0.00 H new ATOM 0 HB ILE A 16 47.563 1.834 0.937 1.00 0.00 H new ATOM 0 HG12 ILE A 16 48.935 2.291 3.634 1.00 0.00 H new ATOM 0 HG13 ILE A 16 47.529 1.262 3.448 1.00 0.00 H new ATOM 0 HG21 ILE A 16 49.946 2.593 0.862 1.00 0.00 H new ATOM 0 HG22 ILE A 16 48.844 3.861 0.274 1.00 0.00 H new ATOM 0 HG23 ILE A 16 49.534 3.970 1.911 1.00 0.00 H new ATOM 0 HD11 ILE A 16 49.620 -0.087 3.367 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.774 -0.164 1.803 1.00 0.00 H new ATOM 0 HD13 ILE A 16 50.202 0.881 1.992 1.00 0.00 H new ATOM 256 N GLY A 17 47.787 5.227 3.269 1.00 0.00 N ATOM 257 CA GLY A 17 48.058 6.065 4.394 1.00 0.00 C ATOM 258 C GLY A 17 46.829 6.918 4.550 1.00 0.00 C ATOM 259 O GLY A 17 46.629 7.587 5.565 1.00 0.00 O ATOM 0 H GLY A 17 48.168 5.558 2.383 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.244 5.474 5.291 1.00 0.00 H new ATOM 0 HA3 GLY A 17 48.944 6.677 4.226 1.00 0.00 H new ATOM 263 N HIS A 18 45.963 6.851 3.507 1.00 0.00 N ATOM 264 CA HIS A 18 44.698 7.590 3.516 1.00 0.00 C ATOM 265 C HIS A 18 43.578 6.694 4.055 1.00 0.00 C ATOM 266 O HIS A 18 42.679 7.181 4.740 1.00 0.00 O ATOM 267 CB HIS A 18 44.342 8.091 2.089 1.00 0.00 C ATOM 268 CG HIS A 18 44.697 9.554 1.937 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.740 10.138 2.638 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.152 10.555 1.170 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.791 11.434 2.284 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.846 11.742 1.392 1.00 0.00 N ATOM 0 H HIS A 18 46.124 6.298 2.665 1.00 0.00 H new ATOM 0 HA HIS A 18 44.808 8.459 4.165 1.00 0.00 H new ATOM 0 HB2 HIS A 18 44.879 7.501 1.346 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.278 7.948 1.902 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.357 9.670 3.302 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.314 10.439 0.498 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.509 12.140 2.674 1.00 0.00 H new ATOM 280 N ALA A 19 43.614 5.387 3.746 1.00 0.00 N ATOM 281 CA ALA A 19 42.545 4.495 4.242 1.00 0.00 C ATOM 282 C ALA A 19 43.014 3.056 4.412 1.00 0.00 C ATOM 283 O ALA A 19 42.210 2.127 4.345 1.00 0.00 O ATOM 284 CB ALA A 19 41.357 4.527 3.295 1.00 0.00 C ATOM 0 H ALA A 19 44.335 4.937 3.182 1.00 0.00 H new ATOM 0 HA ALA A 19 42.256 4.867 5.225 1.00 0.00 H new ATOM 0 HB1 ALA A 19 40.575 3.866 3.670 1.00 0.00 H new ATOM 0 HB2 ALA A 19 40.972 5.544 3.229 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.671 4.193 2.306 1.00 0.00 H new ATOM 290 N ALA A 20 44.304 2.874 4.645 1.00 0.00 N ATOM 291 CA ALA A 20 44.852 1.535 4.844 1.00 0.00 C ATOM 292 C ALA A 20 44.669 0.662 3.601 1.00 0.00 C ATOM 293 O ALA A 20 45.197 -0.448 3.541 1.00 0.00 O ATOM 294 CB ALA A 20 44.177 0.877 6.045 1.00 0.00 C ATOM 0 H ALA A 20 44.989 3.628 4.701 1.00 0.00 H new ATOM 0 HA ALA A 20 45.922 1.632 5.029 1.00 0.00 H new ATOM 0 HB1 ALA A 20 44.588 -0.122 6.191 1.00 0.00 H new ATOM 0 HB2 ALA A 20 44.356 1.477 6.937 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.104 0.805 5.865 1.00 0.00 H new ATOM 300 N VAL A 21 43.915 1.155 2.611 1.00 0.00 N ATOM 301 CA VAL A 21 43.672 0.384 1.387 1.00 0.00 C ATOM 302 C VAL A 21 43.435 1.304 0.191 1.00 0.00 C ATOM 303 O VAL A 21 43.667 0.907 -0.951 1.00 0.00 O ATOM 304 CB VAL A 21 42.434 -0.529 1.541 1.00 0.00 C ATOM 305 CG1 VAL A 21 42.231 -1.339 0.252 1.00 0.00 C ATOM 306 CG2 VAL A 21 42.639 -1.486 2.722 1.00 0.00 C ATOM 0 H VAL A 21 43.468 2.072 2.632 1.00 0.00 H new ATOM 0 HA VAL A 21 44.562 -0.221 1.217 1.00 0.00 H new ATOM 0 HB VAL A 21 41.554 0.086 1.726 1.00 0.00 H new ATOM 0 HG11 VAL A 21 41.358 -1.983 0.360 1.00 0.00 H new ATOM 0 HG12 VAL A 21 42.078 -0.658 -0.585 1.00 0.00 H new ATOM 0 HG13 VAL A 21 43.113 -1.952 0.065 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.764 -2.127 2.827 1.00 0.00 H new ATOM 0 HG22 VAL A 21 43.521 -2.101 2.543 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.778 -0.910 3.637 1.00 0.00 H new ATOM 316 N ASN A 22 42.963 2.526 0.443 1.00 0.00 N ATOM 317 CA ASN A 22 42.697 3.455 -0.653 1.00 0.00 C ATOM 318 C ASN A 22 42.366 4.855 -0.128 1.00 0.00 C ATOM 319 O ASN A 22 43.257 5.659 0.136 1.00 0.00 O ATOM 320 CB ASN A 22 41.531 2.932 -1.503 1.00 0.00 C ATOM 321 CG ASN A 22 41.208 3.934 -2.615 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.407 4.829 -2.430 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.802 3.820 -3.773 1.00 0.00 N ATOM 0 H ASN A 22 42.761 2.889 1.375 1.00 0.00 H new ATOM 0 HA ASN A 22 43.597 3.526 -1.264 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.790 1.966 -1.936 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.653 2.776 -0.876 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.593 4.482 -4.521 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.475 3.069 -3.929 1.00 0.00 H new ATOM 330 N HIS A 23 41.072 5.142 0.018 1.00 0.00 N ATOM 331 CA HIS A 23 40.633 6.450 0.503 1.00 0.00 C ATOM 332 C HIS A 23 39.216 6.362 1.067 1.00 0.00 C ATOM 333 O HIS A 23 38.536 7.377 1.225 1.00 0.00 O ATOM 334 CB HIS A 23 40.668 7.463 -0.644 1.00 0.00 C ATOM 335 CG HIS A 23 40.288 8.826 -0.132 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.577 9.732 -0.905 1.00 0.00 N ATOM 337 CD2 HIS A 23 40.510 9.454 1.071 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.398 10.843 -0.168 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.945 10.726 1.044 1.00 0.00 N ATOM 0 H HIS A 23 40.315 4.491 -0.191 1.00 0.00 H new ATOM 0 HA HIS A 23 41.307 6.773 1.296 1.00 0.00 H new ATOM 0 HB2 HIS A 23 41.665 7.494 -1.083 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.981 7.156 -1.433 1.00 0.00 H new ATOM 0 HD2 HIS A 23 41.041 9.026 1.908 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.875 11.722 -0.515 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.948 11.420 1.791 1.00 0.00 H new ATOM 347 N TYR A 24 38.777 5.145 1.372 1.00 0.00 N ATOM 348 CA TYR A 24 37.440 4.941 1.918 1.00 0.00 C ATOM 349 C TYR A 24 37.358 5.461 3.350 1.00 0.00 C ATOM 350 O TYR A 24 36.363 5.245 4.042 1.00 0.00 O ATOM 351 CB TYR A 24 37.084 3.453 1.894 1.00 0.00 C ATOM 352 CG TYR A 24 37.067 2.961 0.463 1.00 0.00 C ATOM 353 CD1 TYR A 24 35.993 3.305 -0.387 1.00 0.00 C ATOM 354 CD2 TYR A 24 38.125 2.159 -0.027 1.00 0.00 C ATOM 355 CE1 TYR A 24 35.974 2.847 -1.723 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.105 1.703 -1.363 1.00 0.00 C ATOM 357 CZ TYR A 24 37.029 2.047 -2.211 1.00 0.00 C ATOM 358 OH TYR A 24 36.971 1.535 -3.490 1.00 0.00 O ATOM 0 H TYR A 24 39.322 4.292 1.252 1.00 0.00 H new ATOM 0 HA TYR A 24 36.731 5.494 1.301 1.00 0.00 H new ATOM 0 HB2 TYR A 24 37.810 2.885 2.476 1.00 0.00 H new ATOM 0 HB3 TYR A 24 36.110 3.294 2.356 1.00 0.00 H new ATOM 0 HD1 TYR A 24 35.186 3.919 -0.015 1.00 0.00 H new ATOM 0 HD2 TYR A 24 38.948 1.896 0.621 1.00 0.00 H new ATOM 0 HE1 TYR A 24 35.151 3.109 -2.372 1.00 0.00 H new ATOM 0 HE2 TYR A 24 38.913 1.091 -1.737 1.00 0.00 H new ATOM 0 HH TYR A 24 37.778 1.008 -3.668 1.00 0.00 H new ATOM 368 N LEU A 25 38.410 6.144 3.788 1.00 0.00 N ATOM 369 CA LEU A 25 38.446 6.689 5.141 1.00 0.00 C ATOM 370 C LEU A 25 39.587 7.698 5.274 1.00 0.00 C ATOM 371 O LEU A 25 39.353 8.899 5.408 1.00 0.00 O ATOM 372 CB LEU A 25 38.622 5.543 6.152 1.00 0.00 C ATOM 373 CG LEU A 25 38.896 6.085 7.568 1.00 0.00 C ATOM 374 CD1 LEU A 25 37.853 7.148 7.944 1.00 0.00 C ATOM 375 CD2 LEU A 25 38.827 4.924 8.566 1.00 0.00 C ATOM 0 H LEU A 25 39.243 6.333 3.231 1.00 0.00 H new ATOM 0 HA LEU A 25 37.507 7.204 5.347 1.00 0.00 H new ATOM 0 HB2 LEU A 25 37.725 4.924 6.164 1.00 0.00 H new ATOM 0 HB3 LEU A 25 39.447 4.902 5.839 1.00 0.00 H new ATOM 0 HG LEU A 25 39.885 6.543 7.593 1.00 0.00 H new ATOM 0 HD11 LEU A 25 38.060 7.522 8.947 1.00 0.00 H new ATOM 0 HD12 LEU A 25 37.901 7.972 7.233 1.00 0.00 H new ATOM 0 HD13 LEU A 25 36.857 6.705 7.920 1.00 0.00 H new ATOM 0 HD21 LEU A 25 39.020 5.297 9.572 1.00 0.00 H new ATOM 0 HD22 LEU A 25 37.836 4.472 8.530 1.00 0.00 H new ATOM 0 HD23 LEU A 25 39.576 4.176 8.307 1.00 0.00 H new