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+ 137:sc= -0.066 (180deg=-0.624) USER MOD Single : A 18 ASN :FLIP amide:sc= -4.86! C(o=-9.6!,f=-4.9!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.908 1.100 6.381 1.00 0.00 N ATOM 60 CA LEU A 5 8.826 1.850 5.102 1.00 0.00 C ATOM 61 C LEU A 5 10.223 2.346 4.721 1.00 0.00 C ATOM 62 O LEU A 5 10.508 2.617 3.570 1.00 0.00 O ATOM 63 CB LEU A 5 7.888 3.045 5.277 1.00 0.00 C ATOM 64 CG LEU A 5 6.477 2.549 5.599 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.453 1.945 7.004 1.00 0.00 C ATOM 66 CD2 LEU A 5 5.498 3.723 5.534 1.00 0.00 C ATOM 0 HA LEU A 5 8.442 1.200 4.315 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.249 3.689 6.079 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.874 3.645 4.367 1.00 0.00 H new ATOM 0 HG LEU A 5 6.186 1.789 4.873 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.447 1.592 7.231 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.150 1.109 7.052 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.745 2.703 7.731 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.492 3.371 5.763 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.791 4.482 6.260 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.512 4.154 4.533 1.00 0.00 H new ATOM 78 N ALA A 6 11.098 2.463 5.682 1.00 0.00 N ATOM 79 CA ALA A 6 12.482 2.940 5.376 1.00 0.00 C ATOM 80 C ALA A 6 13.351 1.754 4.954 1.00 0.00 C ATOM 81 O ALA A 6 14.206 1.873 4.098 1.00 0.00 O ATOM 82 CB ALA A 6 13.097 3.611 6.612 1.00 0.00 C ATOM 0 H ALA A 6 10.918 2.250 6.663 1.00 0.00 H new ATOM 0 HA ALA A 6 12.434 3.666 4.565 1.00 0.00 H new ATOM 0 HB1 ALA A 6 14.104 3.954 6.376 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.484 4.462 6.907 1.00 0.00 H new ATOM 0 HB3 ALA A 6 13.140 2.894 7.432 1.00 0.00 H new ATOM 105 N LYS A 8 12.418 -0.727 3.300 1.00 0.00 N ATOM 106 CA LYS A 8 12.028 -1.125 1.918 1.00 0.00 C ATOM 107 C LYS A 8 12.611 -0.123 0.917 1.00 0.00 C ATOM 108 O LYS A 8 13.096 -0.495 -0.133 1.00 0.00 O ATOM 109 CB LYS A 8 10.502 -1.152 1.798 1.00 0.00 C ATOM 110 CG LYS A 8 10.010 -2.598 1.884 1.00 0.00 C ATOM 111 CD LYS A 8 8.488 -2.634 1.728 1.00 0.00 C ATOM 112 CE LYS A 8 7.998 -4.081 1.813 1.00 0.00 C ATOM 113 NZ LYS A 8 8.354 -4.650 3.145 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.418 -2.120 1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.053 -0.556 2.593 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.193 -0.707 0.852 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.480 -3.199 1.105 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.298 -3.034 2.841 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.018 -2.034 2.507 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.200 -2.197 0.772 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.919 -4.120 1.666 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.449 -4.676 1.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.549 -5.193 3.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.178 -5.277 3.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.584 -3.878 3.802 1.00 0.00 H new ATOM 127 N ALA A 9 12.579 1.144 1.236 1.00 0.00 N ATOM 128 CA ALA A 9 13.145 2.156 0.302 1.00 0.00 C ATOM 129 C ALA A 9 14.661 2.205 0.485 1.00 0.00 C ATOM 130 O ALA A 9 15.395 2.573 -0.411 1.00 0.00 O ATOM 131 CB ALA A 9 12.546 3.530 0.609 1.00 0.00 C ATOM 0 H ALA A 9 12.187 1.519 2.100 1.00 0.00 H new ATOM 0 HA ALA A 9 12.906 1.884 -0.726 1.00 0.00 H new ATOM 0 HB1 ALA A 9 12.962 4.269 -0.076 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.464 3.491 0.487 1.00 0.00 H new ATOM 0 HB3 ALA A 9 12.786 3.810 1.635 1.00 0.00 H new ATOM 137 N ALA A 10 15.135 1.829 1.641 1.00 0.00 N ATOM 138 CA ALA A 10 16.603 1.845 1.883 1.00 0.00 C ATOM 139 C ALA A 10 17.258 0.730 1.066 1.00 0.00 C ATOM 140 O ALA A 10 18.385 0.849 0.626 1.00 0.00 O ATOM 141 CB ALA A 10 16.879 1.619 3.371 1.00 0.00 C ATOM 0 H ALA A 10 14.568 1.512 2.428 1.00 0.00 H new ATOM 0 HA ALA A 10 17.014 2.809 1.583 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.955 1.631 3.547 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.407 2.411 3.953 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.472 0.654 3.674 1.00 0.00 H new ATOM 164 N PHE A 12 15.825 -0.832 -1.892 1.00 0.00 N ATOM 165 CA PHE A 12 15.681 -0.505 -3.347 1.00 0.00 C ATOM 166 C PHE A 12 16.794 0.476 -3.712 1.00 0.00 C ATOM 167 O PHE A 12 17.264 0.514 -4.832 1.00 0.00 O ATOM 168 CB PHE A 12 14.303 0.129 -3.638 1.00 0.00 C ATOM 169 CG PHE A 12 13.211 -0.651 -2.906 1.00 0.00 C ATOM 170 CD1 PHE A 12 13.316 -2.046 -2.740 1.00 0.00 C ATOM 171 CD2 PHE A 12 12.086 0.018 -2.394 1.00 0.00 C ATOM 172 CE1 PHE A 12 12.310 -2.753 -2.070 1.00 0.00 C ATOM 173 CE2 PHE A 12 11.084 -0.695 -1.726 1.00 0.00 C ATOM 174 CZ PHE A 12 11.196 -2.078 -1.564 1.00 0.00 C ATOM 0 HA PHE A 12 15.755 -1.416 -3.941 1.00 0.00 H new ATOM 0 HB2 PHE A 12 14.296 1.171 -3.317 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.109 0.125 -4.711 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.175 -2.572 -3.131 1.00 0.00 H new ATOM 0 HD2 PHE A 12 11.994 1.087 -2.517 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.395 -3.822 -1.944 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.222 -0.175 -1.335 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.421 -2.626 -1.048 1.00 0.00 H new ATOM 184 N ALA A 13 17.233 1.262 -2.763 1.00 0.00 N ATOM 185 CA ALA A 13 18.338 2.234 -3.051 1.00 0.00 C ATOM 186 C ALA A 13 19.633 1.460 -3.336 1.00 0.00 C ATOM 187 O ALA A 13 20.241 1.619 -4.376 1.00 0.00 O ATOM 188 CB ALA A 13 18.559 3.170 -1.854 1.00 0.00 C ATOM 0 H ALA A 13 16.879 1.276 -1.806 1.00 0.00 H new ATOM 0 HA ALA A 13 18.061 2.833 -3.919 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.365 3.868 -2.082 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.643 3.726 -1.653 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.826 2.581 -0.976 1.00 0.00 H new ATOM 194 N ARG A 14 20.064 0.623 -2.424 1.00 0.00 N ATOM 195 CA ARG A 14 21.315 -0.152 -2.655 1.00 0.00 C ATOM 196 C ARG A 14 21.304 -0.741 -4.070 1.00 0.00 C ATOM 197 O ARG A 14 22.294 -0.702 -4.772 1.00 0.00 O ATOM 198 CB ARG A 14 21.400 -1.289 -1.632 1.00 0.00 C ATOM 199 CG ARG A 14 21.423 -0.710 -0.214 1.00 0.00 C ATOM 200 CD ARG A 14 22.679 0.143 -0.023 1.00 0.00 C ATOM 201 NE ARG A 14 22.942 0.315 1.434 1.00 0.00 N ATOM 202 CZ ARG A 14 23.904 1.101 1.835 1.00 0.00 C ATOM 203 NH1 ARG A 14 24.491 1.898 0.985 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 24.277 1.091 3.085 1.00 0.00 N ATOM 0 H ARG A 14 19.602 0.446 -1.532 1.00 0.00 H new ATOM 0 HA ARG A 14 22.176 0.507 -2.546 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.548 -1.959 -1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.298 -1.882 -1.807 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.532 -0.105 -0.044 1.00 0.00 H new ATOM 0 HG3 ARG A 14 21.405 -1.517 0.519 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.533 -0.334 -0.504 1.00 0.00 H new ATOM 0 HD3 ARG A 14 22.548 1.115 -0.498 1.00 0.00 H new ATOM 0 HE ARG A 14 22.370 -0.181 2.118 1.00 0.00 H new ATOM 0 HH11 ARG A 14 24.198 1.907 0.008 1.00 0.00 H new ATOM 0 HH12 ARG A 14 25.243 2.512 1.298 1.00 0.00 H new ATOM 0 HH21 ARG A 14 23.817 0.469 3.750 1.00 0.00 H new ATOM 0 HH22 ARG A 14 25.029 1.705 3.398 1.00 0.00 H new ATOM 235 N LEU A 16 19.730 0.443 -6.507 1.00 0.00 N ATOM 236 CA LEU A 16 19.717 1.593 -7.453 1.00 0.00 C ATOM 237 C LEU A 16 21.154 2.038 -7.735 1.00 0.00 C ATOM 238 O LEU A 16 21.474 2.488 -8.817 1.00 0.00 O ATOM 239 CB LEU A 16 18.937 2.753 -6.830 1.00 0.00 C ATOM 240 CG LEU A 16 18.334 3.622 -7.936 1.00 0.00 C ATOM 241 CD1 LEU A 16 17.561 4.783 -7.309 1.00 0.00 C ATOM 242 CD2 LEU A 16 19.454 4.177 -8.818 1.00 0.00 C ATOM 0 HA LEU A 16 19.241 1.292 -8.386 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.147 2.368 -6.185 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.597 3.352 -6.202 1.00 0.00 H new ATOM 0 HG LEU A 16 17.658 3.018 -8.542 1.00 0.00 H new ATOM 0 HD11 LEU A 16 17.132 5.402 -8.097 1.00 0.00 H new ATOM 0 HD12 LEU A 16 16.762 4.391 -6.680 1.00 0.00 H new ATOM 0 HD13 LEU A 16 18.238 5.385 -6.703 1.00 0.00 H new ATOM 0 HD21 LEU A 16 19.024 4.796 -9.606 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.130 4.780 -8.211 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.007 3.352 -9.266 1.00 0.00 H new ATOM 254 N ALA A 17 22.021 1.919 -6.768 1.00 0.00 N ATOM 255 CA ALA A 17 23.435 2.338 -6.980 1.00 0.00 C ATOM 256 C ALA A 17 24.162 1.295 -7.833 1.00 0.00 C ATOM 257 O ALA A 17 25.066 1.612 -8.580 1.00 0.00 O ATOM 258 CB ALA A 17 24.135 2.467 -5.626 1.00 0.00 C ATOM 0 H ALA A 17 21.812 1.550 -5.840 1.00 0.00 H new ATOM 0 HA ALA A 17 23.453 3.299 -7.495 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.170 2.773 -5.779 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.621 3.214 -5.020 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.114 1.506 -5.112 1.00 0.00 H new ATOM 264 N ASN A 18 23.777 0.052 -7.728 1.00 0.00 N ATOM 265 CA ASN A 18 24.457 -1.008 -8.539 1.00 0.00 C ATOM 266 C ASN A 18 24.049 -0.870 -10.007 1.00 0.00 C ATOM 267 O ASN A 18 24.592 -1.525 -10.875 1.00 0.00 O ATOM 268 CB ASN A 18 24.052 -2.396 -8.029 1.00 0.00 C ATOM 269 CG ASN A 18 23.800 -2.331 -6.522 1.00 0.00 C ATOM 270 OD1 ASN A 18 24.197 -1.284 -5.852 1.00 0.00 O flip ATOM 271 ND2 ASN A 18 23.240 -3.244 -5.947 1.00 0.00 N flip ATOM 0 H ASN A 18 23.026 -0.278 -7.121 1.00 0.00 H new ATOM 0 HA ASN A 18 25.537 -0.890 -8.445 1.00 0.00 H new ATOM 0 HB2 ASN A 18 23.154 -2.737 -8.544 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.838 -3.119 -8.246 1.00 0.00 H new ATOM 0 HD21 ASN A 18 22.930 -4.062 -6.471 1.00 0.00 H new ATOM 0 HD22 ASN A 18 23.080 -3.192 -4.941 1.00 0.00 H new ATOM 278 N TYR A 19 23.098 -0.023 -10.296 1.00 0.00 N ATOM 279 CA TYR A 19 22.663 0.152 -11.706 1.00 0.00 C ATOM 280 C TYR A 19 23.315 1.409 -12.287 1.00 0.00 C ATOM 281 O TYR A 19 23.361 1.589 -13.487 1.00 0.00 O ATOM 282 CB TYR A 19 21.142 0.299 -11.745 1.00 0.00 C ATOM 283 CG TYR A 19 20.742 1.031 -12.999 1.00 0.00 C ATOM 284 CD1 TYR A 19 20.907 0.421 -14.246 1.00 0.00 C ATOM 285 CD2 TYR A 19 20.211 2.322 -12.912 1.00 0.00 C ATOM 286 CE1 TYR A 19 20.537 1.102 -15.412 1.00 0.00 C ATOM 287 CE2 TYR A 19 19.841 3.005 -14.077 1.00 0.00 C ATOM 288 CZ TYR A 19 20.004 2.395 -15.327 1.00 0.00 C ATOM 289 OH TYR A 19 19.638 3.068 -16.475 1.00 0.00 O ATOM 0 H TYR A 19 22.605 0.554 -9.614 1.00 0.00 H new ATOM 0 HA TYR A 19 22.962 -0.715 -12.295 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.670 -0.683 -11.718 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.796 0.844 -10.867 1.00 0.00 H new ATOM 0 HD1 TYR A 19 21.320 -0.575 -14.310 1.00 0.00 H new ATOM 0 HD2 TYR A 19 20.087 2.792 -11.947 1.00 0.00 H new ATOM 0 HE1 TYR A 19 20.662 0.631 -16.376 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.430 4.002 -14.012 1.00 0.00 H new ATOM 0 HH TYR A 19 19.286 3.951 -16.238 1.00 0.00 H new