USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 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= -1.08 K(o=-4.7,f=-2.7) USER MOD Set 1.2: A 23 HIS : no HD1:sc= -3.63 K(o=-4.7,f=-5.9!) USER MOD Single : A 11 HIS : no HD1:sc= -0.168 X(o=-0.17,f=-0.36) USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= -0.0962 (180deg=-0.655) USER MOD Single : A 15 HIS : no HD1:sc= -3.41! C(o=-3.4!,f=-4.7!) USER MOD Single : A 18 HIS : no HD1:sc= -2.23 X(o=-2.2,f=-2.4) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.932 15.047 0.292 1.00 0.00 N ATOM 138 CA ARG A 10 50.533 15.212 -0.124 1.00 0.00 C ATOM 139 C ARG A 10 50.073 14.006 -0.931 1.00 0.00 C ATOM 140 O ARG A 10 48.944 13.966 -1.417 1.00 0.00 O ATOM 141 CB ARG A 10 50.390 16.477 -0.975 1.00 0.00 C ATOM 142 CG ARG A 10 51.248 16.349 -2.236 1.00 0.00 C ATOM 143 CD ARG A 10 51.296 17.696 -2.958 1.00 0.00 C ATOM 144 NE ARG A 10 49.907 18.190 -3.176 1.00 0.00 N ATOM 145 CZ ARG A 10 49.706 19.418 -3.568 1.00 0.00 C ATOM 146 NH1 ARG A 10 49.445 20.348 -2.691 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.763 19.715 -4.838 1.00 0.00 N ATOM 0 HA ARG A 10 49.914 15.299 0.769 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.345 16.627 -1.248 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.698 17.350 -0.400 1.00 0.00 H new ATOM 0 HG2 ARG A 10 52.256 16.030 -1.972 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.834 15.586 -2.895 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.862 18.417 -2.368 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.811 17.591 -3.913 1.00 0.00 H new ATOM 0 HE ARG A 10 49.114 17.568 -3.019 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.398 20.115 -1.699 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.288 21.308 -2.997 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.965 18.987 -5.523 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.606 20.675 -5.145 1.00 0.00 H new ATOM 161 N HIS A 11 50.954 13.017 -1.066 1.00 0.00 N ATOM 162 CA HIS A 11 50.627 11.804 -1.812 1.00 0.00 C ATOM 163 C HIS A 11 51.403 10.633 -1.287 1.00 0.00 C ATOM 164 O HIS A 11 52.536 10.777 -0.833 1.00 0.00 O ATOM 165 CB HIS A 11 50.898 11.998 -3.305 1.00 0.00 C ATOM 166 CG HIS A 11 50.419 10.792 -4.064 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.097 10.377 -4.036 1.00 0.00 N ATOM 168 CD2 HIS A 11 51.074 9.901 -4.878 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.999 9.282 -4.810 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.175 8.948 -5.348 1.00 0.00 N ATOM 0 H HIS A 11 51.894 13.031 -0.671 1.00 0.00 H new ATOM 0 HA HIS A 11 49.565 11.600 -1.679 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.389 12.892 -3.664 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.964 12.148 -3.475 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.127 9.935 -5.117 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.081 8.738 -4.977 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.372 8.163 -5.969 1.00 0.00 H new ATOM 178 N ALA A 12 50.723 9.484 -1.338 1.00 0.00 N ATOM 179 CA ALA A 12 51.224 8.199 -0.854 1.00 0.00 C ATOM 180 C ALA A 12 51.277 8.205 0.643 1.00 0.00 C ATOM 181 O ALA A 12 50.884 7.247 1.302 1.00 0.00 O ATOM 182 CB ALA A 12 52.547 8.011 -1.279 1.00 0.00 C ATOM 0 H ALA A 12 49.783 9.423 -1.728 1.00 0.00 H new ATOM 0 HA ALA A 12 50.563 7.420 -1.234 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.913 7.051 -0.914 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.585 8.024 -2.368 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.173 8.812 -0.885 1.00 0.00 H new ATOM 188 N ALA A 13 51.534 9.417 1.180 1.00 0.00 N ATOM 189 CA ALA A 13 51.282 9.571 2.559 1.00 0.00 C ATOM 190 C ALA A 13 49.778 9.303 2.462 1.00 0.00 C ATOM 191 O ALA A 13 49.014 9.292 3.428 1.00 0.00 O ATOM 192 CB ALA A 13 51.586 10.982 3.045 1.00 0.00 C ATOM 0 H ALA A 13 51.893 10.234 0.686 1.00 0.00 H new ATOM 0 HA ALA A 13 51.860 8.957 3.250 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.377 11.052 4.112 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.637 11.210 2.865 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.963 11.695 2.505 1.00 0.00 H new ATOM 198 N LYS A 14 49.443 9.013 1.140 1.00 0.00 N ATOM 199 CA LYS A 14 48.100 8.647 0.696 1.00 0.00 C ATOM 200 C LYS A 14 48.053 7.224 0.154 1.00 0.00 C ATOM 201 O LYS A 14 49.005 6.483 0.261 1.00 0.00 O ATOM 202 CB LYS A 14 47.789 9.550 -0.478 1.00 0.00 C ATOM 203 CG LYS A 14 46.277 9.576 -0.844 1.00 0.00 C ATOM 204 CD LYS A 14 45.844 10.997 -1.240 1.00 0.00 C ATOM 205 CE LYS A 14 44.347 11.006 -1.552 1.00 0.00 C ATOM 206 NZ LYS A 14 44.065 10.054 -2.664 1.00 0.00 N ATOM 0 H LYS A 14 50.125 9.037 0.382 1.00 0.00 H new ATOM 0 HA LYS A 14 47.409 8.735 1.534 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.118 10.563 -0.247 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.361 9.219 -1.345 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.084 8.888 -1.667 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.685 9.232 0.004 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.062 11.694 -0.431 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.410 11.332 -2.110 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.778 10.725 -0.666 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.029 12.011 -1.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.144 10.282 -3.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.810 10.132 -3.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.043 9.083 -2.293 1.00 0.00 H new ATOM 220 N HIS A 15 46.918 6.896 -0.477 1.00 0.00 N ATOM 221 CA HIS A 15 46.693 5.589 -1.107 1.00 0.00 C ATOM 222 C HIS A 15 47.379 4.470 -0.345 1.00 0.00 C ATOM 223 O HIS A 15 47.612 3.393 -0.890 1.00 0.00 O ATOM 224 CB HIS A 15 47.214 5.620 -2.548 1.00 0.00 C ATOM 225 CG HIS A 15 46.729 4.404 -3.292 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.400 4.233 -3.642 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.387 3.293 -3.763 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.298 3.060 -4.292 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.480 2.447 -4.394 1.00 0.00 N ATOM 0 H HIS A 15 46.126 7.533 -0.565 1.00 0.00 H new ATOM 0 HA HIS A 15 45.621 5.393 -1.097 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.871 6.525 -3.049 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.304 5.648 -2.550 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.446 3.105 -3.659 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.373 2.662 -4.684 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.676 1.550 -4.839 1.00 0.00 H new ATOM 237 N ILE A 16 47.693 4.742 0.912 1.00 0.00 N ATOM 238 CA ILE A 16 48.349 3.789 1.764 1.00 0.00 C ATOM 239 C ILE A 16 48.686 4.436 3.055 1.00 0.00 C ATOM 240 O ILE A 16 48.364 3.949 4.138 1.00 0.00 O ATOM 241 CB ILE A 16 49.604 3.133 1.100 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.478 2.423 2.177 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.467 4.199 0.362 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.280 1.266 1.557 1.00 0.00 C ATOM 0 H ILE A 16 47.495 5.636 1.362 1.00 0.00 H new ATOM 0 HA ILE A 16 47.656 2.967 1.942 1.00 0.00 H new ATOM 0 HB ILE A 16 49.251 2.400 0.374 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.160 3.142 2.629 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.841 2.042 2.975 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.333 3.716 -0.091 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.870 4.676 -0.415 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.803 4.952 1.075 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.882 0.786 2.329 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.593 0.537 1.127 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.934 1.654 0.776 1.00 0.00 H new ATOM 256 N GLY A 17 49.230 5.576 2.913 1.00 0.00 N ATOM 257 CA GLY A 17 49.512 6.387 4.053 1.00 0.00 C ATOM 258 C GLY A 17 48.179 6.913 4.512 1.00 0.00 C ATOM 259 O GLY A 17 48.029 7.409 5.628 1.00 0.00 O ATOM 0 H GLY A 17 49.496 5.984 2.017 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.996 5.806 4.838 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.189 7.202 3.797 1.00 0.00 H new ATOM 263 N HIS A 18 47.175 6.758 3.616 1.00 0.00 N ATOM 264 CA HIS A 18 45.808 7.181 3.923 1.00 0.00 C ATOM 265 C HIS A 18 45.043 6.021 4.567 1.00 0.00 C ATOM 266 O HIS A 18 44.323 6.224 5.544 1.00 0.00 O ATOM 267 CB HIS A 18 45.077 7.645 2.630 1.00 0.00 C ATOM 268 CG HIS A 18 45.022 9.157 2.552 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.045 9.819 1.824 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.810 10.139 3.101 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.267 11.139 1.955 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.330 11.390 2.723 1.00 0.00 N ATOM 0 H HIS A 18 47.294 6.348 2.690 1.00 0.00 H new ATOM 0 HA HIS A 18 45.847 8.020 4.618 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.593 7.250 1.755 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.066 7.239 2.614 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.671 9.967 3.730 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.659 11.904 1.495 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.709 12.302 2.978 1.00 0.00 H new ATOM 280 N ALA A 19 45.185 4.807 4.016 1.00 0.00 N ATOM 281 CA ALA A 19 44.459 3.666 4.580 1.00 0.00 C ATOM 282 C ALA A 19 44.900 2.343 3.969 1.00 0.00 C ATOM 283 O ALA A 19 44.063 1.488 3.680 1.00 0.00 O ATOM 284 CB ALA A 19 42.967 3.839 4.328 1.00 0.00 C ATOM 0 H ALA A 19 45.774 4.596 3.210 1.00 0.00 H new ATOM 0 HA ALA A 19 44.677 3.640 5.648 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.426 2.990 4.747 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.622 4.759 4.801 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.783 3.892 3.255 1.00 0.00 H new ATOM 290 N ALA A 20 46.193 2.172 3.759 1.00 0.00 N ATOM 291 CA ALA A 20 46.695 0.938 3.166 1.00 0.00 C ATOM 292 C ALA A 20 46.261 0.831 1.700 1.00 0.00 C ATOM 293 O ALA A 20 46.845 0.065 0.933 1.00 0.00 O ATOM 294 CB ALA A 20 46.196 -0.270 3.965 1.00 0.00 C ATOM 0 H ALA A 20 46.910 2.861 3.986 1.00 0.00 H new ATOM 0 HA ALA A 20 47.784 0.952 3.198 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.576 -1.187 3.514 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.550 -0.197 4.993 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.106 -0.287 3.957 1.00 0.00 H new ATOM 300 N VAL A 21 45.237 1.604 1.310 1.00 0.00 N ATOM 301 CA VAL A 21 44.745 1.580 -0.069 1.00 0.00 C ATOM 302 C VAL A 21 44.208 2.951 -0.472 1.00 0.00 C ATOM 303 O VAL A 21 44.313 3.339 -1.632 1.00 0.00 O ATOM 304 CB VAL A 21 43.612 0.549 -0.233 1.00 0.00 C ATOM 305 CG1 VAL A 21 43.285 0.381 -1.718 1.00 0.00 C ATOM 306 CG2 VAL A 21 44.054 -0.798 0.343 1.00 0.00 C ATOM 0 H VAL A 21 44.739 2.247 1.926 1.00 0.00 H new ATOM 0 HA VAL A 21 45.585 1.306 -0.708 1.00 0.00 H new ATOM 0 HB VAL A 21 42.728 0.899 0.299 1.00 0.00 H new ATOM 0 HG11 VAL A 21 42.483 -0.348 -1.834 1.00 0.00 H new ATOM 0 HG12 VAL A 21 42.967 1.338 -2.131 1.00 0.00 H new ATOM 0 HG13 VAL A 21 44.171 0.033 -2.249 1.00 0.00 H new ATOM 0 HG21 VAL A 21 43.251 -1.525 0.226 1.00 0.00 H new ATOM 0 HG22 VAL A 21 44.940 -1.147 -0.187 1.00 0.00 H new ATOM 0 HG23 VAL A 21 44.287 -0.682 1.402 1.00 0.00 H new ATOM 316 N ASN A 22 43.636 3.669 0.505 1.00 0.00 N ATOM 317 CA ASN A 22 43.066 5.011 0.290 1.00 0.00 C ATOM 318 C ASN A 22 41.996 5.279 1.353 1.00 0.00 C ATOM 319 O ASN A 22 41.959 6.352 1.952 1.00 0.00 O ATOM 320 CB ASN A 22 42.459 5.148 -1.131 1.00 0.00 C ATOM 321 CG ASN A 22 41.446 6.302 -1.191 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.817 7.456 -1.106 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.177 6.034 -1.335 1.00 0.00 N ATOM 0 H ASN A 22 43.554 3.338 1.466 1.00 0.00 H new ATOM 0 HA ASN A 22 43.865 5.747 0.377 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.255 5.321 -1.855 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.970 4.215 -1.412 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.497 6.793 -1.376 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.865 5.065 -1.406 1.00 0.00 H new ATOM 330 N HIS A 23 41.129 4.295 1.575 1.00 0.00 N ATOM 331 CA HIS A 23 40.064 4.438 2.563 1.00 0.00 C ATOM 332 C HIS A 23 39.465 3.078 2.908 1.00 0.00 C ATOM 333 O HIS A 23 38.295 2.815 2.630 1.00 0.00 O ATOM 334 CB HIS A 23 38.970 5.360 2.024 1.00 0.00 C ATOM 335 CG HIS A 23 38.394 4.775 0.764 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.927 3.647 0.161 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.330 5.151 -0.020 1.00 0.00 C ATOM 338 CE1 HIS A 23 38.191 3.386 -0.934 1.00 0.00 C ATOM 339 NE2 HIS A 23 37.205 4.272 -1.091 1.00 0.00 N ATOM 0 H HIS A 23 41.142 3.398 1.089 1.00 0.00 H new ATOM 0 HA HIS A 23 40.490 4.873 3.467 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.186 5.486 2.770 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.380 6.350 1.823 1.00 0.00 H new ATOM 0 HD2 HIS A 23 36.689 6.000 0.167 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.375 2.560 -1.605 1.00 0.00 H new ATOM 0 HE2 HIS A 23 36.509 4.299 -1.836 1.00 0.00 H new ATOM 347 N TYR A 24 40.277 2.219 3.515 1.00 0.00 N ATOM 348 CA TYR A 24 39.820 0.886 3.897 1.00 0.00 C ATOM 349 C TYR A 24 38.516 0.970 4.683 1.00 0.00 C ATOM 350 O TYR A 24 37.822 -0.031 4.862 1.00 0.00 O ATOM 351 CB TYR A 24 40.889 0.194 4.746 1.00 0.00 C ATOM 352 CG TYR A 24 40.468 -1.229 5.026 1.00 0.00 C ATOM 353 CD1 TYR A 24 40.810 -2.256 4.120 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.735 -1.532 6.194 1.00 0.00 C ATOM 355 CE1 TYR A 24 40.418 -3.588 4.383 1.00 0.00 C ATOM 356 CE2 TYR A 24 39.345 -2.863 6.456 1.00 0.00 C ATOM 357 CZ TYR A 24 39.685 -3.892 5.551 1.00 0.00 C ATOM 358 OH TYR A 24 39.422 -5.207 5.874 1.00 0.00 O ATOM 0 H TYR A 24 41.249 2.419 3.752 1.00 0.00 H new ATOM 0 HA TYR A 24 39.645 0.307 2.990 1.00 0.00 H new ATOM 0 HB2 TYR A 24 41.846 0.205 4.224 1.00 0.00 H new ATOM 0 HB3 TYR A 24 41.030 0.734 5.683 1.00 0.00 H new ATOM 0 HD1 TYR A 24 41.371 -2.024 3.227 1.00 0.00 H new ATOM 0 HD2 TYR A 24 39.473 -0.746 6.887 1.00 0.00 H new ATOM 0 HE1 TYR A 24 40.679 -4.374 3.690 1.00 0.00 H new ATOM 0 HE2 TYR A 24 38.786 -3.095 7.350 1.00 0.00 H new ATOM 0 HH TYR A 24 38.909 -5.243 6.708 1.00 0.00 H new ATOM 368 N LEU A 25 38.186 2.171 5.148 1.00 0.00 N ATOM 369 CA LEU A 25 36.960 2.373 5.914 1.00 0.00 C ATOM 370 C LEU A 25 35.737 2.202 5.015 1.00 0.00 C ATOM 371 O LEU A 25 34.613 2.067 5.499 1.00 0.00 O ATOM 372 CB LEU A 25 36.953 3.774 6.537 1.00 0.00 C ATOM 373 CG LEU A 25 38.324 4.083 7.150 1.00 0.00 C ATOM 374 CD1 LEU A 25 38.269 5.450 7.838 1.00 0.00 C ATOM 375 CD2 LEU A 25 38.695 3.003 8.178 1.00 0.00 C ATOM 0 H LEU A 25 38.745 3.013 5.010 1.00 0.00 H new ATOM 0 HA LEU A 25 36.921 1.628 6.708 1.00 0.00 H new ATOM 0 HB2 LEU A 25 36.709 4.517 5.778 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.181 3.836 7.304 1.00 0.00 H new ATOM 0 HG LEU A 25 39.078 4.096 6.363 1.00 0.00 H new ATOM 0 HD11 LEU A 25 39.241 5.676 8.276 1.00 0.00 H new ATOM 0 HD12 LEU A 25 38.014 6.216 7.106 1.00 0.00 H new ATOM 0 HD13 LEU A 25 37.513 5.432 8.623 1.00 0.00 H new ATOM 0 HD21 LEU A 25 39.670 3.230 8.609 1.00 0.00 H new ATOM 0 HD22 LEU A 25 37.945 2.981 8.969 1.00 0.00 H new ATOM 0 HD23 LEU A 25 38.733 2.031 7.687 1.00 0.00 H new