USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 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+ 137:sc= -0.177 (180deg=-0.846) USER MOD Single : A 18 ASN : amide:sc= -6.95! C(o=-7!,f=-1.8!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.811 0.931 6.289 1.00 0.00 N ATOM 60 CA LEU A 5 8.787 1.634 4.979 1.00 0.00 C ATOM 61 C LEU A 5 10.177 2.212 4.697 1.00 0.00 C ATOM 62 O LEU A 5 10.640 2.228 3.573 1.00 0.00 O ATOM 63 CB LEU A 5 7.741 2.762 5.043 1.00 0.00 C ATOM 64 CG LEU A 5 8.109 3.888 4.072 1.00 0.00 C ATOM 65 CD1 LEU A 5 8.220 3.338 2.647 1.00 0.00 C ATOM 66 CD2 LEU A 5 7.019 4.963 4.115 1.00 0.00 C ATOM 0 HA LEU A 5 8.522 0.943 4.178 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.756 2.367 4.795 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.681 3.154 6.058 1.00 0.00 H new ATOM 0 HG LEU A 5 9.068 4.316 4.365 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.482 4.146 1.964 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.992 2.570 2.613 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.265 2.906 2.348 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.275 5.768 3.426 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.064 4.525 3.823 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.941 5.362 5.126 1.00 0.00 H new ATOM 78 N ALA A 6 10.849 2.683 5.711 1.00 0.00 N ATOM 79 CA ALA A 6 12.214 3.259 5.493 1.00 0.00 C ATOM 80 C ALA A 6 13.192 2.132 5.154 1.00 0.00 C ATOM 81 O ALA A 6 14.047 2.279 4.303 1.00 0.00 O ATOM 82 CB ALA A 6 12.701 3.987 6.755 1.00 0.00 C ATOM 0 H ALA A 6 10.519 2.696 6.676 1.00 0.00 H new ATOM 0 HA ALA A 6 12.165 3.973 4.671 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.694 4.399 6.577 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.011 4.795 6.998 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.743 3.284 7.587 1.00 0.00 H new ATOM 105 N LYS A 8 12.627 -0.437 3.535 1.00 0.00 N ATOM 106 CA LYS A 8 12.401 -0.877 2.128 1.00 0.00 C ATOM 107 C LYS A 8 13.046 0.132 1.176 1.00 0.00 C ATOM 108 O LYS A 8 13.448 -0.206 0.080 1.00 0.00 O ATOM 109 CB LYS A 8 10.900 -0.975 1.841 1.00 0.00 C ATOM 110 CG LYS A 8 10.299 -2.164 2.597 1.00 0.00 C ATOM 111 CD LYS A 8 10.592 -3.462 1.840 1.00 0.00 C ATOM 112 CE LYS A 8 9.881 -4.626 2.533 1.00 0.00 C ATOM 113 NZ LYS A 8 8.411 -4.386 2.521 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.850 -1.859 1.981 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.403 -0.053 2.142 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.733 -1.092 0.770 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.717 -2.216 3.602 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.223 -2.031 2.706 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.254 -3.378 0.807 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.666 -3.644 1.810 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.112 -5.562 2.024 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.236 -4.725 3.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.917 -5.269 2.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.104 -4.064 3.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.184 -3.658 1.814 1.00 0.00 H new ATOM 127 N ALA A 9 13.161 1.367 1.587 1.00 0.00 N ATOM 128 CA ALA A 9 13.796 2.385 0.705 1.00 0.00 C ATOM 129 C ALA A 9 15.313 2.263 0.828 1.00 0.00 C ATOM 130 O ALA A 9 16.042 2.451 -0.127 1.00 0.00 O ATOM 131 CB ALA A 9 13.355 3.786 1.140 1.00 0.00 C ATOM 0 H ALA A 9 12.843 1.713 2.493 1.00 0.00 H new ATOM 0 HA ALA A 9 13.494 2.222 -0.330 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.820 4.531 0.494 1.00 0.00 H new ATOM 0 HB2 ALA A 9 12.271 3.866 1.064 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.660 3.959 2.172 1.00 0.00 H new ATOM 137 N ALA A 10 15.795 1.939 1.997 1.00 0.00 N ATOM 138 CA ALA A 10 17.264 1.792 2.180 1.00 0.00 C ATOM 139 C ALA A 10 17.761 0.640 1.307 1.00 0.00 C ATOM 140 O ALA A 10 18.889 0.634 0.853 1.00 0.00 O ATOM 141 CB ALA A 10 17.571 1.491 3.648 1.00 0.00 C ATOM 0 H ALA A 10 15.234 1.770 2.832 1.00 0.00 H new ATOM 0 HA ALA A 10 17.765 2.716 1.892 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.648 1.384 3.780 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.209 2.309 4.271 1.00 0.00 H new ATOM 0 HB3 ALA A 10 17.076 0.565 3.941 1.00 0.00 H new ATOM 164 N PHE A 12 16.030 -0.717 -1.684 1.00 0.00 N ATOM 165 CA PHE A 12 15.879 -0.334 -3.125 1.00 0.00 C ATOM 166 C PHE A 12 17.064 0.562 -3.491 1.00 0.00 C ATOM 167 O PHE A 12 17.522 0.577 -4.616 1.00 0.00 O ATOM 168 CB PHE A 12 14.552 0.420 -3.368 1.00 0.00 C ATOM 169 CG PHE A 12 13.396 -0.340 -2.716 1.00 0.00 C ATOM 170 CD1 PHE A 12 13.343 -1.748 -2.760 1.00 0.00 C ATOM 171 CD2 PHE A 12 12.364 0.364 -2.071 1.00 0.00 C ATOM 172 CE1 PHE A 12 12.274 -2.432 -2.167 1.00 0.00 C ATOM 173 CE2 PHE A 12 11.299 -0.326 -1.480 1.00 0.00 C ATOM 174 CZ PHE A 12 11.255 -1.722 -1.528 1.00 0.00 C ATOM 0 HA PHE A 12 15.861 -1.231 -3.744 1.00 0.00 H new ATOM 0 HB2 PHE A 12 14.615 1.427 -2.956 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.373 0.524 -4.438 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.129 -2.301 -3.252 1.00 0.00 H new ATOM 0 HD2 PHE A 12 12.393 1.443 -2.031 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.238 -3.511 -2.204 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.510 0.221 -0.986 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.433 -2.252 -1.071 1.00 0.00 H new ATOM 184 N ALA A 13 17.579 1.291 -2.537 1.00 0.00 N ATOM 185 CA ALA A 13 18.759 2.170 -2.828 1.00 0.00 C ATOM 186 C ALA A 13 19.969 1.289 -3.168 1.00 0.00 C ATOM 187 O ALA A 13 20.574 1.428 -4.213 1.00 0.00 O ATOM 188 CB ALA A 13 19.094 3.045 -1.612 1.00 0.00 C ATOM 0 H ALA A 13 17.240 1.319 -1.575 1.00 0.00 H new ATOM 0 HA ALA A 13 18.517 2.819 -3.669 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.953 3.675 -1.843 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.237 3.674 -1.369 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.330 2.408 -0.760 1.00 0.00 H new ATOM 194 N ARG A 14 20.330 0.383 -2.292 1.00 0.00 N ATOM 195 CA ARG A 14 21.498 -0.502 -2.561 1.00 0.00 C ATOM 196 C ARG A 14 21.426 -1.045 -3.992 1.00 0.00 C ATOM 197 O ARG A 14 22.412 -1.076 -4.701 1.00 0.00 O ATOM 198 CB ARG A 14 21.465 -1.672 -1.574 1.00 0.00 C ATOM 199 CG ARG A 14 21.410 -1.134 -0.142 1.00 0.00 C ATOM 200 CD ARG A 14 22.748 -0.483 0.217 1.00 0.00 C ATOM 201 NE ARG A 14 22.812 0.884 -0.373 1.00 0.00 N ATOM 202 CZ ARG A 14 23.865 1.629 -0.179 1.00 0.00 C ATOM 203 NH1 ARG A 14 24.998 1.080 0.166 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 23.787 2.924 -0.329 1.00 0.00 N ATOM 0 H ARG A 14 19.862 0.221 -1.400 1.00 0.00 H new ATOM 0 HA ARG A 14 22.421 0.066 -2.443 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.597 -2.302 -1.770 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.349 -2.297 -1.705 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.604 -0.407 -0.047 1.00 0.00 H new ATOM 0 HG3 ARG A 14 21.191 -1.945 0.553 1.00 0.00 H new ATOM 0 HD2 ARG A 14 22.859 -0.428 1.300 1.00 0.00 H new ATOM 0 HD3 ARG A 14 23.572 -1.091 -0.157 1.00 0.00 H new ATOM 0 HE ARG A 14 22.033 1.237 -0.928 1.00 0.00 H new ATOM 0 HH11 ARG A 14 25.060 0.069 0.284 1.00 0.00 H new ATOM 0 HH12 ARG A 14 25.822 1.662 0.318 1.00 0.00 H new ATOM 0 HH21 ARG A 14 22.902 3.354 -0.598 1.00 0.00 H new ATOM 0 HH22 ARG A 14 24.611 3.506 -0.177 1.00 0.00 H new ATOM 235 N LEU A 16 19.832 0.333 -6.362 1.00 0.00 N ATOM 236 CA LEU A 16 19.804 1.500 -7.288 1.00 0.00 C ATOM 237 C LEU A 16 21.228 1.810 -7.755 1.00 0.00 C ATOM 238 O LEU A 16 21.458 2.142 -8.902 1.00 0.00 O ATOM 239 CB LEU A 16 19.225 2.718 -6.563 1.00 0.00 C ATOM 240 CG LEU A 16 18.718 3.732 -7.590 1.00 0.00 C ATOM 241 CD1 LEU A 16 17.978 4.862 -6.872 1.00 0.00 C ATOM 242 CD2 LEU A 16 19.904 4.315 -8.362 1.00 0.00 C ATOM 0 HA LEU A 16 19.180 1.265 -8.151 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.410 2.411 -5.907 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.987 3.175 -5.932 1.00 0.00 H new ATOM 0 HG LEU A 16 18.040 3.234 -8.283 1.00 0.00 H new ATOM 0 HD11 LEU A 16 17.617 5.584 -7.605 1.00 0.00 H new ATOM 0 HD12 LEU A 16 17.132 4.451 -6.321 1.00 0.00 H new ATOM 0 HD13 LEU A 16 18.657 5.358 -6.178 1.00 0.00 H new ATOM 0 HD21 LEU A 16 19.542 5.037 -9.094 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.582 4.811 -7.667 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.434 3.513 -8.876 1.00 0.00 H new ATOM 254 N ALA A 17 22.188 1.702 -6.877 1.00 0.00 N ATOM 255 CA ALA A 17 23.597 1.988 -7.272 1.00 0.00 C ATOM 256 C ALA A 17 24.038 0.992 -8.347 1.00 0.00 C ATOM 257 O ALA A 17 24.865 1.292 -9.184 1.00 0.00 O ATOM 258 CB ALA A 17 24.506 1.852 -6.049 1.00 0.00 C ATOM 0 H ALA A 17 22.058 1.428 -5.903 1.00 0.00 H new ATOM 0 HA ALA A 17 23.665 3.002 -7.666 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.536 2.061 -6.337 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.193 2.560 -5.282 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.438 0.838 -5.656 1.00 0.00 H new ATOM 264 N ASN A 18 23.490 -0.192 -8.329 1.00 0.00 N ATOM 265 CA ASN A 18 23.883 -1.210 -9.356 1.00 0.00 C ATOM 266 C ASN A 18 23.370 -0.770 -10.730 1.00 0.00 C ATOM 267 O ASN A 18 23.725 -1.338 -11.744 1.00 0.00 O ATOM 268 CB ASN A 18 23.281 -2.577 -9.003 1.00 0.00 C ATOM 269 CG ASN A 18 23.285 -2.761 -7.484 1.00 0.00 C ATOM 270 OD1 ASN A 18 22.708 -3.700 -6.973 1.00 0.00 O ATOM 271 ND2 ASN A 18 23.921 -1.901 -6.736 1.00 0.00 N ATOM 0 H ASN A 18 22.791 -0.501 -7.654 1.00 0.00 H new ATOM 0 HA ASN A 18 24.970 -1.294 -9.376 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.263 -2.647 -9.386 1.00 0.00 H new ATOM 0 HB3 ASN A 18 23.855 -3.372 -9.478 1.00 0.00 H new ATOM 0 HD21 ASN A 18 23.933 -2.017 -5.723 1.00 0.00 H new ATOM 0 HD22 ASN A 18 24.406 -1.112 -7.165 1.00 0.00 H new ATOM 278 N TYR A 19 22.541 0.238 -10.774 1.00 0.00 N ATOM 279 CA TYR A 19 22.014 0.711 -12.081 1.00 0.00 C ATOM 280 C TYR A 19 22.951 1.777 -12.654 1.00 0.00 C ATOM 281 O TYR A 19 23.044 1.946 -13.853 1.00 0.00 O ATOM 282 CB TYR A 19 20.622 1.311 -11.874 1.00 0.00 C ATOM 283 CG TYR A 19 20.324 2.278 -12.990 1.00 0.00 C ATOM 284 CD1 TYR A 19 20.539 1.897 -14.320 1.00 0.00 C ATOM 285 CD2 TYR A 19 19.833 3.554 -12.697 1.00 0.00 C ATOM 286 CE1 TYR A 19 20.260 2.794 -15.358 1.00 0.00 C ATOM 287 CE2 TYR A 19 19.554 4.453 -13.735 1.00 0.00 C ATOM 288 CZ TYR A 19 19.768 4.072 -15.065 1.00 0.00 C ATOM 289 OH TYR A 19 19.493 4.957 -16.088 1.00 0.00 O ATOM 0 H TYR A 19 22.207 0.753 -9.959 1.00 0.00 H new ATOM 0 HA TYR A 19 21.952 -0.126 -12.776 1.00 0.00 H new ATOM 0 HB2 TYR A 19 19.872 0.520 -11.853 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.573 1.822 -10.912 1.00 0.00 H new ATOM 0 HD1 TYR A 19 20.920 0.912 -14.545 1.00 0.00 H new ATOM 0 HD2 TYR A 19 19.669 3.847 -11.670 1.00 0.00 H new ATOM 0 HE1 TYR A 19 20.424 2.501 -16.384 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.174 5.439 -13.509 1.00 0.00 H new ATOM 0 HH TYR A 19 19.158 5.798 -15.712 1.00 0.00 H new