USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 97 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 8 LYS NZ :NH3+ -130:sc= -0.0583 (180deg=-0.478) USER MOD Single : A 18 ASN :FLIP amide:sc= -7.36! C(o=-12!,f=-7.4!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.949 1.102 6.265 1.00 0.00 N ATOM 60 CA LEU A 5 8.913 1.910 5.015 1.00 0.00 C ATOM 61 C LEU A 5 10.319 2.431 4.705 1.00 0.00 C ATOM 62 O LEU A 5 10.653 2.712 3.571 1.00 0.00 O ATOM 63 CB LEU A 5 7.956 3.091 5.190 1.00 0.00 C ATOM 64 CG LEU A 5 6.519 2.578 5.301 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.349 1.813 6.614 1.00 0.00 C ATOM 66 CD2 LEU A 5 5.550 3.763 5.271 1.00 0.00 C ATOM 0 HA LEU A 5 8.566 1.286 4.192 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.221 3.657 6.083 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.045 3.772 4.344 1.00 0.00 H new ATOM 0 HG LEU A 5 6.306 1.913 4.464 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.325 1.448 6.692 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.038 0.969 6.635 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.563 2.476 7.452 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.526 3.398 5.350 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.763 4.429 6.107 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.670 4.307 4.334 1.00 0.00 H new ATOM 78 N ALA A 6 11.146 2.558 5.706 1.00 0.00 N ATOM 79 CA ALA A 6 12.533 3.063 5.463 1.00 0.00 C ATOM 80 C ALA A 6 13.440 1.901 5.049 1.00 0.00 C ATOM 81 O ALA A 6 14.381 2.076 4.299 1.00 0.00 O ATOM 82 CB ALA A 6 13.093 3.716 6.736 1.00 0.00 C ATOM 0 H ALA A 6 10.926 2.336 6.677 1.00 0.00 H new ATOM 0 HA ALA A 6 12.500 3.806 4.666 1.00 0.00 H new ATOM 0 HB1 ALA A 6 14.103 4.079 6.545 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.456 4.551 7.027 1.00 0.00 H new ATOM 0 HB3 ALA A 6 13.118 2.981 7.541 1.00 0.00 H new ATOM 105 N LYS A 8 12.518 -0.651 3.254 1.00 0.00 N ATOM 106 CA LYS A 8 12.176 -1.040 1.860 1.00 0.00 C ATOM 107 C LYS A 8 12.739 0.001 0.889 1.00 0.00 C ATOM 108 O LYS A 8 13.193 -0.326 -0.189 1.00 0.00 O ATOM 109 CB LYS A 8 10.656 -1.118 1.711 1.00 0.00 C ATOM 110 CG LYS A 8 10.201 -2.569 1.872 1.00 0.00 C ATOM 111 CD LYS A 8 10.348 -2.997 3.334 1.00 0.00 C ATOM 112 CE LYS A 8 9.862 -4.440 3.493 1.00 0.00 C ATOM 113 NZ LYS A 8 8.398 -4.504 3.220 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.609 -2.014 1.635 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.174 -0.489 2.460 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.356 -0.738 0.735 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.163 -2.672 1.556 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.796 -3.220 1.231 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.390 -2.916 3.645 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.770 -2.334 3.978 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.400 -5.094 2.806 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.071 -4.796 4.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.923 -5.012 3.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.015 -3.539 3.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.234 -5.006 2.324 1.00 0.00 H new ATOM 127 N ALA A 9 12.723 1.254 1.261 1.00 0.00 N ATOM 128 CA ALA A 9 13.269 2.302 0.355 1.00 0.00 C ATOM 129 C ALA A 9 14.791 2.332 0.489 1.00 0.00 C ATOM 130 O ALA A 9 15.508 2.508 -0.477 1.00 0.00 O ATOM 131 CB ALA A 9 12.694 3.664 0.745 1.00 0.00 C ATOM 0 H ALA A 9 12.357 1.594 2.150 1.00 0.00 H new ATOM 0 HA ALA A 9 12.995 2.078 -0.676 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.094 4.431 0.082 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.608 3.639 0.658 1.00 0.00 H new ATOM 0 HB3 ALA A 9 12.970 3.894 1.774 1.00 0.00 H new ATOM 137 N ALA A 10 15.292 2.155 1.682 1.00 0.00 N ATOM 138 CA ALA A 10 16.768 2.166 1.883 1.00 0.00 C ATOM 139 C ALA A 10 17.390 0.992 1.127 1.00 0.00 C ATOM 140 O ALA A 10 18.533 1.039 0.711 1.00 0.00 O ATOM 141 CB ALA A 10 17.079 2.033 3.375 1.00 0.00 C ATOM 0 H ALA A 10 14.741 2.003 2.527 1.00 0.00 H new ATOM 0 HA ALA A 10 17.181 3.102 1.508 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.159 2.041 3.524 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.632 2.867 3.916 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.668 1.096 3.750 1.00 0.00 H new ATOM 164 N PHE A 12 15.938 -0.579 -1.788 1.00 0.00 N ATOM 165 CA PHE A 12 15.828 -0.271 -3.249 1.00 0.00 C ATOM 166 C PHE A 12 17.006 0.632 -3.609 1.00 0.00 C ATOM 167 O PHE A 12 17.505 0.611 -4.717 1.00 0.00 O ATOM 168 CB PHE A 12 14.495 0.440 -3.562 1.00 0.00 C ATOM 169 CG PHE A 12 13.349 -0.273 -2.843 1.00 0.00 C ATOM 170 CD1 PHE A 12 12.119 0.381 -2.657 1.00 0.00 C ATOM 171 CD2 PHE A 12 13.507 -1.591 -2.363 1.00 0.00 C ATOM 172 CE1 PHE A 12 11.065 -0.268 -2.005 1.00 0.00 C ATOM 173 CE2 PHE A 12 12.447 -2.232 -1.710 1.00 0.00 C ATOM 174 CZ PHE A 12 11.228 -1.573 -1.532 1.00 0.00 C ATOM 0 HA PHE A 12 15.849 -1.191 -3.833 1.00 0.00 H new ATOM 0 HB2 PHE A 12 14.544 1.482 -3.245 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.317 0.442 -4.637 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.987 1.390 -3.019 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.447 -2.106 -2.500 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.123 0.241 -1.867 1.00 0.00 H new ATOM 0 HE2 PHE A 12 12.572 -3.240 -1.343 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.412 -2.072 -1.029 1.00 0.00 H new ATOM 184 N ALA A 13 17.474 1.406 -2.665 1.00 0.00 N ATOM 185 CA ALA A 13 18.650 2.290 -2.945 1.00 0.00 C ATOM 186 C ALA A 13 19.870 1.404 -3.234 1.00 0.00 C ATOM 187 O ALA A 13 20.488 1.508 -4.275 1.00 0.00 O ATOM 188 CB ALA A 13 18.951 3.194 -1.740 1.00 0.00 C ATOM 0 H ALA A 13 17.098 1.466 -1.719 1.00 0.00 H new ATOM 0 HA ALA A 13 18.425 2.924 -3.803 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.809 3.827 -1.966 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.084 3.819 -1.529 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.174 2.577 -0.869 1.00 0.00 H new ATOM 194 N ARG A 14 20.220 0.528 -2.322 1.00 0.00 N ATOM 195 CA ARG A 14 21.397 -0.363 -2.557 1.00 0.00 C ATOM 196 C ARG A 14 21.337 -0.946 -3.972 1.00 0.00 C ATOM 197 O ARG A 14 22.348 -1.107 -4.625 1.00 0.00 O ATOM 198 CB ARG A 14 21.386 -1.515 -1.544 1.00 0.00 C ATOM 199 CG ARG A 14 22.121 -1.089 -0.272 1.00 0.00 C ATOM 200 CD ARG A 14 21.306 -0.021 0.461 1.00 0.00 C ATOM 201 NE ARG A 14 22.017 0.375 1.709 1.00 0.00 N ATOM 202 CZ ARG A 14 21.468 1.228 2.528 1.00 0.00 C ATOM 203 NH1 ARG A 14 22.181 2.197 3.036 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 20.206 1.115 2.839 1.00 0.00 N ATOM 0 H ARG A 14 19.743 0.393 -1.430 1.00 0.00 H new ATOM 0 HA ARG A 14 22.309 0.223 -2.441 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.359 -1.794 -1.306 1.00 0.00 H new ATOM 0 HB3 ARG A 14 21.864 -2.395 -1.974 1.00 0.00 H new ATOM 0 HG2 ARG A 14 22.275 -1.951 0.377 1.00 0.00 H new ATOM 0 HG3 ARG A 14 23.107 -0.699 -0.524 1.00 0.00 H new ATOM 0 HD2 ARG A 14 21.164 0.848 -0.181 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.315 -0.405 0.701 1.00 0.00 H new ATOM 0 HE ARG A 14 22.932 -0.021 1.922 1.00 0.00 H new ATOM 0 HH11 ARG A 14 23.167 2.286 2.792 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.752 2.864 3.677 1.00 0.00 H new ATOM 0 HH21 ARG A 14 19.648 0.359 2.441 1.00 0.00 H new ATOM 0 HH22 ARG A 14 19.777 1.783 3.480 1.00 0.00 H new ATOM 235 N LEU A 16 19.396 0.350 -6.633 1.00 0.00 N ATOM 236 CA LEU A 16 19.406 1.483 -7.603 1.00 0.00 C ATOM 237 C LEU A 16 20.847 1.931 -7.854 1.00 0.00 C ATOM 238 O LEU A 16 21.171 2.443 -8.907 1.00 0.00 O ATOM 239 CB LEU A 16 18.606 2.659 -7.031 1.00 0.00 C ATOM 240 CG LEU A 16 17.210 2.702 -7.659 1.00 0.00 C ATOM 241 CD1 LEU A 16 17.333 2.842 -9.178 1.00 0.00 C ATOM 242 CD2 LEU A 16 16.455 1.415 -7.323 1.00 0.00 C ATOM 0 HA LEU A 16 18.955 1.156 -8.540 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.523 2.560 -5.949 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.130 3.595 -7.227 1.00 0.00 H new ATOM 0 HG LEU A 16 16.663 3.556 -7.261 1.00 0.00 H new ATOM 0 HD11 LEU A 16 16.338 2.872 -9.622 1.00 0.00 H new ATOM 0 HD12 LEU A 16 17.865 3.763 -9.417 1.00 0.00 H new ATOM 0 HD13 LEU A 16 17.883 1.991 -9.578 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.462 1.448 -7.771 1.00 0.00 H new ATOM 0 HD22 LEU A 16 17.002 0.559 -7.717 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.362 1.320 -6.241 1.00 0.00 H new ATOM 254 N ALA A 17 21.713 1.748 -6.895 1.00 0.00 N ATOM 255 CA ALA A 17 23.130 2.171 -7.083 1.00 0.00 C ATOM 256 C ALA A 17 23.898 1.087 -7.844 1.00 0.00 C ATOM 257 O ALA A 17 24.834 1.367 -8.565 1.00 0.00 O ATOM 258 CB ALA A 17 23.782 2.395 -5.717 1.00 0.00 C ATOM 0 H ALA A 17 21.501 1.325 -5.991 1.00 0.00 H new ATOM 0 HA ALA A 17 23.155 3.098 -7.655 1.00 0.00 H new ATOM 0 HB1 ALA A 17 24.818 2.704 -5.855 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.240 3.172 -5.178 1.00 0.00 H new ATOM 0 HB3 ALA A 17 23.753 1.468 -5.144 1.00 0.00 H new ATOM 264 N ASN A 18 23.511 -0.150 -7.689 1.00 0.00 N ATOM 265 CA ASN A 18 24.230 -1.247 -8.411 1.00 0.00 C ATOM 266 C ASN A 18 23.620 -1.426 -9.802 1.00 0.00 C ATOM 267 O ASN A 18 23.840 -2.423 -10.462 1.00 0.00 O ATOM 268 CB ASN A 18 24.111 -2.559 -7.628 1.00 0.00 C ATOM 269 CG ASN A 18 24.024 -2.253 -6.132 1.00 0.00 C ATOM 270 OD1 ASN A 18 24.337 -1.061 -5.704 1.00 0.00 O flip ATOM 271 ND2 ASN A 18 23.677 -3.110 -5.344 1.00 0.00 N flip ATOM 0 H ASN A 18 22.735 -0.450 -7.099 1.00 0.00 H new ATOM 0 HA ASN A 18 25.283 -0.982 -8.503 1.00 0.00 H new ATOM 0 HB2 ASN A 18 23.226 -3.108 -7.950 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.972 -3.195 -7.831 1.00 0.00 H new ATOM 0 HD21 ASN A 18 23.432 -4.042 -5.679 1.00 0.00 H new ATOM 0 HD22 ASN A 18 23.630 -2.898 -4.347 1.00 0.00 H new ATOM 278 N TYR A 19 22.860 -0.469 -10.255 1.00 0.00 N ATOM 279 CA TYR A 19 22.239 -0.582 -11.601 1.00 0.00 C ATOM 280 C TYR A 19 23.133 0.115 -12.631 1.00 0.00 C ATOM 281 O TYR A 19 23.345 -0.390 -13.716 1.00 0.00 O ATOM 282 CB TYR A 19 20.865 0.086 -11.576 1.00 0.00 C ATOM 283 CG TYR A 19 20.494 0.528 -12.967 1.00 0.00 C ATOM 284 CD1 TYR A 19 20.740 -0.315 -14.056 1.00 0.00 C ATOM 285 CD2 TYR A 19 19.902 1.779 -13.166 1.00 0.00 C ATOM 286 CE1 TYR A 19 20.394 0.096 -15.349 1.00 0.00 C ATOM 287 CE2 TYR A 19 19.556 2.191 -14.459 1.00 0.00 C ATOM 288 CZ TYR A 19 19.802 1.349 -15.551 1.00 0.00 C ATOM 289 OH TYR A 19 19.462 1.754 -16.825 1.00 0.00 O ATOM 0 H TYR A 19 22.642 0.389 -9.748 1.00 0.00 H new ATOM 0 HA TYR A 19 22.128 -1.632 -11.871 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.118 -0.609 -11.193 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.878 0.943 -10.902 1.00 0.00 H new ATOM 0 HD1 TYR A 19 21.196 -1.281 -13.900 1.00 0.00 H new ATOM 0 HD2 TYR A 19 19.712 2.427 -12.323 1.00 0.00 H new ATOM 0 HE1 TYR A 19 20.584 -0.553 -16.191 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.100 3.158 -14.614 1.00 0.00 H new ATOM 0 HH TYR A 19 19.061 2.647 -16.788 1.00 0.00 H new