USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 196 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 4 CYS SG : rot 174:sc= -1.1 USER MOD Set 1.2: A 9 CYS SG : rot 170:sc= -0.504 USER MOD Set 1.3: A 22 HIS :FLIP no HE2:sc= -7.76! C(o=-19!,f=-16!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -6.37! C(o=-16!,f=-22!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.47! USER MOD Single : A 8 CYS SG : rot -11:sc= 0.63 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.113! C(o=-0.11!,f=-6.1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 101:sc= 0.221 USER MOD Single : A 24 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.712) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N GLN A 3 25.904 3.790 -2.959 1.00 0.00 N ATOM 22 CA GLN A 3 25.291 3.136 -4.150 1.00 0.00 C ATOM 23 C GLN A 3 24.954 1.679 -3.820 1.00 0.00 C ATOM 24 O GLN A 3 25.590 1.065 -2.988 1.00 0.00 O ATOM 25 CB GLN A 3 26.361 3.208 -5.240 1.00 0.00 C ATOM 26 CG GLN A 3 25.871 2.470 -6.487 1.00 0.00 C ATOM 27 CD GLN A 3 26.976 2.466 -7.545 1.00 0.00 C ATOM 28 OE1 GLN A 3 27.563 3.490 -7.832 1.00 0.00 O ATOM 29 NE2 GLN A 3 27.286 1.347 -8.143 1.00 0.00 N ATOM 0 HA GLN A 3 24.366 3.620 -4.463 1.00 0.00 H new ATOM 0 HB2 GLN A 3 26.579 4.248 -5.482 1.00 0.00 H new ATOM 0 HB3 GLN A 3 27.290 2.763 -4.883 1.00 0.00 H new ATOM 0 HG2 GLN A 3 25.594 1.447 -6.232 1.00 0.00 H new ATOM 0 HG3 GLN A 3 24.977 2.954 -6.881 1.00 0.00 H new ATOM 0 HE21 GLN A 3 26.794 0.487 -7.902 1.00 0.00 H new ATOM 0 HE22 GLN A 3 28.021 1.333 -8.850 1.00 0.00 H new ATOM 38 N CYS A 4 23.973 1.112 -4.467 1.00 0.00 N ATOM 39 CA CYS A 4 23.630 -0.311 -4.178 1.00 0.00 C ATOM 40 C CYS A 4 24.325 -1.236 -5.180 1.00 0.00 C ATOM 41 O CYS A 4 24.771 -0.813 -6.228 1.00 0.00 O ATOM 42 CB CYS A 4 22.115 -0.408 -4.340 1.00 0.00 C ATOM 43 SG CYS A 4 21.591 -2.107 -3.997 1.00 0.00 S ATOM 0 H CYS A 4 23.398 1.566 -5.177 1.00 0.00 H new ATOM 0 HA CYS A 4 23.952 -0.610 -3.181 1.00 0.00 H new ATOM 0 HB2 CYS A 4 21.619 0.283 -3.659 1.00 0.00 H new ATOM 0 HB3 CYS A 4 21.826 -0.122 -5.351 1.00 0.00 H new ATOM 0 HG CYS A 4 20.293 -2.170 -4.002 1.00 0.00 H new ATOM 48 N THR A 5 24.409 -2.497 -4.866 1.00 0.00 N ATOM 49 CA THR A 5 25.061 -3.461 -5.797 1.00 0.00 C ATOM 50 C THR A 5 24.630 -4.881 -5.442 1.00 0.00 C ATOM 51 O THR A 5 25.393 -5.822 -5.536 1.00 0.00 O ATOM 52 CB THR A 5 26.564 -3.277 -5.583 1.00 0.00 C ATOM 53 OG1 THR A 5 26.824 -1.936 -5.190 1.00 0.00 O ATOM 54 CG2 THR A 5 27.308 -3.582 -6.884 1.00 0.00 C ATOM 0 H THR A 5 24.053 -2.905 -4.001 1.00 0.00 H new ATOM 0 HA THR A 5 24.787 -3.290 -6.838 1.00 0.00 H new ATOM 0 HB THR A 5 26.906 -3.958 -4.804 1.00 0.00 H new ATOM 0 HG1 THR A 5 27.787 -1.817 -5.051 1.00 0.00 H new ATOM 0 HG21 THR A 5 28.379 -3.450 -6.730 1.00 0.00 H new ATOM 0 HG22 THR A 5 27.108 -4.610 -7.185 1.00 0.00 H new ATOM 0 HG23 THR A 5 26.968 -2.903 -7.666 1.00 0.00 H new ATOM 62 N PHE A 6 23.408 -5.030 -5.024 1.00 0.00 N ATOM 63 CA PHE A 6 22.901 -6.375 -4.644 1.00 0.00 C ATOM 64 C PHE A 6 21.612 -6.701 -5.397 1.00 0.00 C ATOM 65 O PHE A 6 20.762 -5.855 -5.588 1.00 0.00 O ATOM 66 CB PHE A 6 22.611 -6.262 -3.152 1.00 0.00 C ATOM 67 CG PHE A 6 21.875 -7.497 -2.689 1.00 0.00 C ATOM 68 CD1 PHE A 6 20.489 -7.594 -2.868 1.00 0.00 C ATOM 69 CD2 PHE A 6 22.578 -8.543 -2.081 1.00 0.00 C ATOM 70 CE1 PHE A 6 19.807 -8.739 -2.438 1.00 0.00 C ATOM 71 CE2 PHE A 6 21.895 -9.688 -1.651 1.00 0.00 C ATOM 72 CZ PHE A 6 20.510 -9.785 -1.829 1.00 0.00 C ATOM 0 H PHE A 6 22.732 -4.272 -4.928 1.00 0.00 H new ATOM 0 HA PHE A 6 23.615 -7.164 -4.882 1.00 0.00 H new ATOM 0 HB2 PHE A 6 23.542 -6.151 -2.597 1.00 0.00 H new ATOM 0 HB3 PHE A 6 22.013 -5.373 -2.953 1.00 0.00 H new ATOM 0 HD1 PHE A 6 19.947 -6.786 -3.337 1.00 0.00 H new ATOM 0 HD2 PHE A 6 23.647 -8.468 -1.943 1.00 0.00 H new ATOM 0 HE1 PHE A 6 18.739 -8.815 -2.576 1.00 0.00 H new ATOM 0 HE2 PHE A 6 22.437 -10.496 -1.182 1.00 0.00 H new ATOM 0 HZ PHE A 6 19.984 -10.667 -1.496 1.00 0.00 H new ATOM 96 N CYS A 8 18.684 -7.299 -8.088 1.00 0.00 N ATOM 97 CA CYS A 8 18.318 -6.382 -9.201 1.00 0.00 C ATOM 98 C CYS A 8 17.963 -5.016 -8.615 1.00 0.00 C ATOM 99 O CYS A 8 17.843 -4.033 -9.320 1.00 0.00 O ATOM 100 CB CYS A 8 17.098 -7.018 -9.871 1.00 0.00 C ATOM 101 SG CYS A 8 16.794 -8.647 -9.147 1.00 0.00 S ATOM 0 HA CYS A 8 19.127 -6.239 -9.917 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.224 -6.381 -9.739 1.00 0.00 H new ATOM 0 HB3 CYS A 8 17.266 -7.111 -10.944 1.00 0.00 H new ATOM 0 HG CYS A 8 17.805 -8.987 -8.404 1.00 0.00 H new ATOM 105 N CYS A 9 17.810 -4.950 -7.317 1.00 0.00 N ATOM 106 CA CYS A 9 17.480 -3.655 -6.666 1.00 0.00 C ATOM 107 C CYS A 9 18.485 -2.601 -7.116 1.00 0.00 C ATOM 108 O CYS A 9 18.130 -1.591 -7.692 1.00 0.00 O ATOM 109 CB CYS A 9 17.621 -3.928 -5.163 1.00 0.00 C ATOM 110 SG CYS A 9 17.777 -2.362 -4.262 1.00 0.00 S ATOM 0 H CYS A 9 17.901 -5.742 -6.681 1.00 0.00 H new ATOM 0 HA CYS A 9 16.485 -3.289 -6.918 1.00 0.00 H new ATOM 0 HB2 CYS A 9 16.753 -4.480 -4.802 1.00 0.00 H new ATOM 0 HB3 CYS A 9 18.495 -4.552 -4.979 1.00 0.00 H new ATOM 0 HG CYS A 9 17.682 -2.585 -2.985 1.00 0.00 H new ATOM 115 N GLY A 10 19.740 -2.842 -6.856 1.00 0.00 N ATOM 116 CA GLY A 10 20.795 -1.867 -7.264 1.00 0.00 C ATOM 117 C GLY A 10 20.294 -0.433 -7.052 1.00 0.00 C ATOM 118 O GLY A 10 20.400 0.405 -7.925 1.00 0.00 O ATOM 0 H GLY A 10 20.083 -3.675 -6.377 1.00 0.00 H new ATOM 0 HA2 GLY A 10 21.701 -2.034 -6.682 1.00 0.00 H new ATOM 0 HA3 GLY A 10 21.057 -2.019 -8.311 1.00 0.00 H new ATOM 122 N LYS A 11 19.751 -0.144 -5.900 1.00 0.00 N ATOM 123 CA LYS A 11 19.248 1.236 -5.634 1.00 0.00 C ATOM 124 C LYS A 11 20.419 2.209 -5.474 1.00 0.00 C ATOM 125 O LYS A 11 21.563 1.868 -5.695 1.00 0.00 O ATOM 126 CB LYS A 11 18.462 1.125 -4.327 1.00 0.00 C ATOM 127 CG LYS A 11 16.963 1.099 -4.633 1.00 0.00 C ATOM 128 CD LYS A 11 16.204 1.847 -3.535 1.00 0.00 C ATOM 129 CE LYS A 11 15.492 3.059 -4.141 1.00 0.00 C ATOM 130 NZ LYS A 11 14.064 2.651 -4.249 1.00 0.00 N ATOM 0 H LYS A 11 19.634 -0.804 -5.131 1.00 0.00 H new ATOM 0 HA LYS A 11 18.633 1.614 -6.451 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.751 0.220 -3.793 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.697 1.968 -3.677 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.771 1.561 -5.602 1.00 0.00 H new ATOM 0 HG3 LYS A 11 16.612 0.069 -4.695 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.479 1.184 -3.063 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.895 2.170 -2.756 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.604 3.940 -3.509 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.905 3.312 -5.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.510 3.431 -4.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.987 1.814 -4.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.696 2.422 -3.304 1.00 0.00 H new ATOM 144 N ARG A 12 20.138 3.422 -5.094 1.00 0.00 N ATOM 145 CA ARG A 12 21.233 4.421 -4.919 1.00 0.00 C ATOM 146 C ARG A 12 21.322 4.858 -3.454 1.00 0.00 C ATOM 147 O ARG A 12 20.322 5.073 -2.799 1.00 0.00 O ATOM 148 CB ARG A 12 20.838 5.600 -5.808 1.00 0.00 C ATOM 149 CG ARG A 12 22.084 6.158 -6.500 1.00 0.00 C ATOM 150 CD ARG A 12 22.099 5.711 -7.963 1.00 0.00 C ATOM 151 NE ARG A 12 21.550 6.868 -8.723 1.00 0.00 N ATOM 152 CZ ARG A 12 20.544 6.696 -9.536 1.00 0.00 C ATOM 153 NH1 ARG A 12 20.756 6.333 -10.771 1.00 0.00 N ATOM 154 NH2 ARG A 12 19.324 6.888 -9.113 1.00 0.00 N ATOM 0 H ARG A 12 19.199 3.768 -4.896 1.00 0.00 H new ATOM 0 HA ARG A 12 22.209 4.016 -5.188 1.00 0.00 H new ATOM 0 HB2 ARG A 12 20.109 5.280 -6.552 1.00 0.00 H new ATOM 0 HB3 ARG A 12 20.363 6.377 -5.210 1.00 0.00 H new ATOM 0 HG2 ARG A 12 22.089 7.246 -6.441 1.00 0.00 H new ATOM 0 HG3 ARG A 12 22.983 5.807 -5.992 1.00 0.00 H new ATOM 0 HD2 ARG A 12 23.109 5.466 -8.291 1.00 0.00 H new ATOM 0 HD3 ARG A 12 21.491 4.818 -8.109 1.00 0.00 H new ATOM 0 HE ARG A 12 21.960 7.795 -8.608 1.00 0.00 H new ATOM 0 HH11 ARG A 12 21.709 6.183 -11.102 1.00 0.00 H new ATOM 0 HH12 ARG A 12 19.969 6.199 -11.405 1.00 0.00 H new ATOM 0 HH21 ARG A 12 19.158 7.172 -8.148 1.00 0.00 H new ATOM 0 HH22 ARG A 12 18.537 6.754 -9.748 1.00 0.00 H new ATOM 168 N PHE A 13 22.513 4.996 -2.934 1.00 0.00 N ATOM 169 CA PHE A 13 22.660 5.423 -1.515 1.00 0.00 C ATOM 170 C PHE A 13 23.154 6.868 -1.448 1.00 0.00 C ATOM 171 O PHE A 13 23.917 7.314 -2.282 1.00 0.00 O ATOM 172 CB PHE A 13 23.691 4.470 -0.909 1.00 0.00 C ATOM 173 CG PHE A 13 23.248 3.039 -1.113 1.00 0.00 C ATOM 174 CD1 PHE A 13 21.903 2.750 -1.379 1.00 0.00 C ATOM 175 CD2 PHE A 13 24.182 2.000 -1.028 1.00 0.00 C ATOM 176 CE1 PHE A 13 21.495 1.425 -1.561 1.00 0.00 C ATOM 177 CE2 PHE A 13 23.773 0.674 -1.209 1.00 0.00 C ATOM 178 CZ PHE A 13 22.430 0.387 -1.476 1.00 0.00 C ATOM 0 H PHE A 13 23.388 4.831 -3.431 1.00 0.00 H new ATOM 0 HA PHE A 13 21.714 5.386 -0.975 1.00 0.00 H new ATOM 0 HB2 PHE A 13 24.664 4.629 -1.374 1.00 0.00 H new ATOM 0 HB3 PHE A 13 23.809 4.676 0.155 1.00 0.00 H new ATOM 0 HD1 PHE A 13 21.181 3.551 -1.443 1.00 0.00 H new ATOM 0 HD2 PHE A 13 25.219 2.222 -0.823 1.00 0.00 H new ATOM 0 HE1 PHE A 13 20.458 1.203 -1.767 1.00 0.00 H new ATOM 0 HE2 PHE A 13 24.494 -0.128 -1.143 1.00 0.00 H new ATOM 0 HZ PHE A 13 22.115 -0.636 -1.617 1.00 0.00 H new ATOM 188 N SER A 14 22.723 7.604 -0.464 1.00 0.00 N ATOM 189 CA SER A 14 23.164 9.023 -0.341 1.00 0.00 C ATOM 190 C SER A 14 24.260 9.147 0.721 1.00 0.00 C ATOM 191 O SER A 14 25.298 9.735 0.490 1.00 0.00 O ATOM 192 CB SER A 14 21.914 9.791 0.086 1.00 0.00 C ATOM 193 OG SER A 14 22.294 11.069 0.577 1.00 0.00 O ATOM 0 H SER A 14 22.083 7.285 0.263 1.00 0.00 H new ATOM 0 HA SER A 14 23.580 9.408 -1.272 1.00 0.00 H new ATOM 0 HB2 SER A 14 21.234 9.901 -0.759 1.00 0.00 H new ATOM 0 HB3 SER A 14 21.378 9.237 0.857 1.00 0.00 H new ATOM 0 HG SER A 14 21.494 11.565 0.851 1.00 0.00 H new ATOM 199 N LEU A 15 24.036 8.598 1.884 1.00 0.00 N ATOM 200 CA LEU A 15 25.065 8.686 2.959 1.00 0.00 C ATOM 201 C LEU A 15 25.060 7.408 3.801 1.00 0.00 C ATOM 202 O LEU A 15 24.259 6.519 3.592 1.00 0.00 O ATOM 203 CB LEU A 15 24.650 9.889 3.807 1.00 0.00 C ATOM 204 CG LEU A 15 25.898 10.616 4.310 1.00 0.00 C ATOM 205 CD1 LEU A 15 26.584 11.324 3.141 1.00 0.00 C ATOM 206 CD2 LEU A 15 25.495 11.650 5.364 1.00 0.00 C ATOM 0 H LEU A 15 23.186 8.093 2.136 1.00 0.00 H new ATOM 0 HA LEU A 15 26.073 8.798 2.559 1.00 0.00 H new ATOM 0 HB2 LEU A 15 24.034 10.568 3.217 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.043 9.560 4.651 1.00 0.00 H new ATOM 0 HG LEU A 15 26.585 9.894 4.751 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.473 11.842 3.500 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.871 10.589 2.389 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.897 12.046 2.699 1.00 0.00 H new ATOM 0 HD21 LEU A 15 26.384 12.169 5.723 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.808 12.371 4.922 1.00 0.00 H new ATOM 0 HD23 LEU A 15 25.006 11.147 6.199 1.00 0.00 H new ATOM 218 N ASP A 16 25.952 7.308 4.748 1.00 0.00 N ATOM 219 CA ASP A 16 26.003 6.086 5.600 1.00 0.00 C ATOM 220 C ASP A 16 24.622 5.794 6.190 1.00 0.00 C ATOM 221 O ASP A 16 24.103 4.703 6.063 1.00 0.00 O ATOM 222 CB ASP A 16 27.013 6.417 6.700 1.00 0.00 C ATOM 223 CG ASP A 16 26.831 5.456 7.876 1.00 0.00 C ATOM 224 OD1 ASP A 16 26.773 4.261 7.636 1.00 0.00 O ATOM 225 OD2 ASP A 16 26.753 5.931 8.997 1.00 0.00 O ATOM 0 H ASP A 16 26.648 8.020 4.969 1.00 0.00 H new ATOM 0 HA ASP A 16 26.294 5.197 5.040 1.00 0.00 H new ATOM 0 HB2 ASP A 16 28.028 6.341 6.310 1.00 0.00 H new ATOM 0 HB3 ASP A 16 26.877 7.445 7.034 1.00 0.00 H new ATOM 230 N PHE A 17 24.014 6.753 6.829 1.00 0.00 N ATOM 231 CA PHE A 17 22.665 6.503 7.408 1.00 0.00 C ATOM 232 C PHE A 17 21.776 5.847 6.352 1.00 0.00 C ATOM 233 O PHE A 17 21.220 4.788 6.566 1.00 0.00 O ATOM 234 CB PHE A 17 22.129 7.880 7.791 1.00 0.00 C ATOM 235 CG PHE A 17 21.208 7.748 8.981 1.00 0.00 C ATOM 236 CD1 PHE A 17 21.595 6.975 10.082 1.00 0.00 C ATOM 237 CD2 PHE A 17 19.969 8.400 8.983 1.00 0.00 C ATOM 238 CE1 PHE A 17 20.742 6.853 11.185 1.00 0.00 C ATOM 239 CE2 PHE A 17 19.116 8.278 10.086 1.00 0.00 C ATOM 240 CZ PHE A 17 19.503 7.504 11.188 1.00 0.00 C ATOM 0 H PHE A 17 24.388 7.691 6.975 1.00 0.00 H new ATOM 0 HA PHE A 17 22.693 5.837 8.270 1.00 0.00 H new ATOM 0 HB2 PHE A 17 22.955 8.550 8.029 1.00 0.00 H new ATOM 0 HB3 PHE A 17 21.593 8.321 6.950 1.00 0.00 H new ATOM 0 HD1 PHE A 17 22.551 6.473 10.080 1.00 0.00 H new ATOM 0 HD2 PHE A 17 19.671 8.997 8.134 1.00 0.00 H new ATOM 0 HE1 PHE A 17 21.040 6.256 12.034 1.00 0.00 H new ATOM 0 HE2 PHE A 17 18.160 8.780 10.088 1.00 0.00 H new ATOM 0 HZ PHE A 17 18.845 7.410 12.040 1.00 0.00 H new ATOM 250 N ASN A 18 21.653 6.457 5.206 1.00 0.00 N ATOM 251 CA ASN A 18 20.818 5.854 4.131 1.00 0.00 C ATOM 252 C ASN A 18 21.546 4.639 3.551 1.00 0.00 C ATOM 253 O ASN A 18 20.966 3.815 2.873 1.00 0.00 O ATOM 254 CB ASN A 18 20.671 6.950 3.075 1.00 0.00 C ATOM 255 CG ASN A 18 20.285 8.265 3.755 1.00 0.00 C ATOM 256 OD1 ASN A 18 21.026 8.784 4.566 1.00 0.00 O ATOM 257 ND2 ASN A 18 19.148 8.831 3.457 1.00 0.00 N ATOM 0 H ASN A 18 22.094 7.345 4.968 1.00 0.00 H new ATOM 0 HA ASN A 18 19.846 5.515 4.490 1.00 0.00 H new ATOM 0 HB2 ASN A 18 21.607 7.072 2.529 1.00 0.00 H new ATOM 0 HB3 ASN A 18 19.911 6.668 2.346 1.00 0.00 H new ATOM 0 HD21 ASN A 18 18.882 9.708 3.905 1.00 0.00 H new ATOM 0 HD22 ASN A 18 18.525 8.396 2.776 1.00 0.00 H new ATOM 264 N LEU A 19 22.819 4.525 3.824 1.00 0.00 N ATOM 265 CA LEU A 19 23.599 3.367 3.304 1.00 0.00 C ATOM 266 C LEU A 19 23.170 2.086 4.018 1.00 0.00 C ATOM 267 O LEU A 19 22.795 1.111 3.397 1.00 0.00 O ATOM 268 CB LEU A 19 25.055 3.691 3.636 1.00 0.00 C ATOM 269 CG LEU A 19 25.979 2.720 2.899 1.00 0.00 C ATOM 270 CD1 LEU A 19 25.884 1.338 3.550 1.00 0.00 C ATOM 271 CD2 LEU A 19 25.549 2.616 1.434 1.00 0.00 C ATOM 0 H LEU A 19 23.353 5.187 4.387 1.00 0.00 H new ATOM 0 HA LEU A 19 23.446 3.211 2.236 1.00 0.00 H new ATOM 0 HB2 LEU A 19 25.285 4.717 3.347 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.218 3.618 4.711 1.00 0.00 H new ATOM 0 HG LEU A 19 27.005 3.084 2.953 1.00 0.00 H new ATOM 0 HD11 LEU A 19 26.541 0.643 3.027 1.00 0.00 H new ATOM 0 HD12 LEU A 19 26.186 1.407 4.595 1.00 0.00 H new ATOM 0 HD13 LEU A 19 24.857 0.978 3.492 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.208 1.924 0.910 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.523 2.251 1.381 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.609 3.599 0.967 1.00 0.00 H new ATOM 283 N LYS A 20 23.219 2.082 5.323 1.00 0.00 N ATOM 284 CA LYS A 20 22.812 0.863 6.076 1.00 0.00 C ATOM 285 C LYS A 20 21.288 0.779 6.134 1.00 0.00 C ATOM 286 O LYS A 20 20.714 -0.291 6.128 1.00 0.00 O ATOM 287 CB LYS A 20 23.398 1.042 7.476 1.00 0.00 C ATOM 288 CG LYS A 20 23.601 -0.329 8.125 1.00 0.00 C ATOM 289 CD LYS A 20 24.834 -0.288 9.030 1.00 0.00 C ATOM 290 CE LYS A 20 24.577 0.665 10.201 1.00 0.00 C ATOM 291 NZ LYS A 20 25.924 0.946 10.770 1.00 0.00 N ATOM 0 H LYS A 20 23.522 2.868 5.898 1.00 0.00 H new ATOM 0 HA LYS A 20 23.168 -0.055 5.608 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.348 1.573 7.419 1.00 0.00 H new ATOM 0 HB3 LYS A 20 22.730 1.649 8.086 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.720 -0.602 8.705 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.726 -1.092 7.357 1.00 0.00 H new ATOM 0 HD2 LYS A 20 25.058 -1.287 9.403 1.00 0.00 H new ATOM 0 HD3 LYS A 20 25.704 0.043 8.462 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.091 1.581 9.865 1.00 0.00 H new ATOM 0 HE3 LYS A 20 23.922 0.210 10.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 25.831 1.594 11.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 26.359 0.056 11.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 26.524 1.385 10.042 1.00 0.00 H new ATOM 305 N THR A 21 20.628 1.903 6.179 1.00 0.00 N ATOM 306 CA THR A 21 19.146 1.890 6.222 1.00 0.00 C ATOM 307 C THR A 21 18.612 1.185 4.972 1.00 0.00 C ATOM 308 O THR A 21 17.470 0.773 4.916 1.00 0.00 O ATOM 309 CB THR A 21 18.755 3.373 6.245 1.00 0.00 C ATOM 310 OG1 THR A 21 18.709 3.824 7.591 1.00 0.00 O ATOM 311 CG2 THR A 21 17.386 3.570 5.597 1.00 0.00 C ATOM 0 H THR A 21 21.055 2.829 6.188 1.00 0.00 H new ATOM 0 HA THR A 21 18.737 1.357 7.080 1.00 0.00 H new ATOM 0 HB THR A 21 19.496 3.945 5.686 1.00 0.00 H new ATOM 0 HG1 THR A 21 19.526 4.326 7.796 1.00 0.00 H new ATOM 0 HG21 THR A 21 17.121 4.627 5.620 1.00 0.00 H new ATOM 0 HG22 THR A 21 17.420 3.227 4.563 1.00 0.00 H new ATOM 0 HG23 THR A 21 16.638 2.997 6.145 1.00 0.00 H new ATOM 319 N HIS A 22 19.435 1.043 3.968 1.00 0.00 N ATOM 320 CA HIS A 22 18.978 0.364 2.724 1.00 0.00 C ATOM 321 C HIS A 22 19.525 -1.062 2.655 1.00 0.00 C ATOM 322 O HIS A 22 18.791 -2.022 2.769 1.00 0.00 O ATOM 323 CB HIS A 22 19.542 1.188 1.571 1.00 0.00 C ATOM 324 CG HIS A 22 19.268 0.460 0.289 1.00 0.00 C ATOM 325 ND1 HIS A 22 19.929 -0.560 -0.348 1.00 0.00 N flip ATOM 326 CD2 HIS A 22 18.152 0.728 -0.479 1.00 0.00 C flip ATOM 327 CE1 HIS A 22 19.228 -0.922 -1.492 1.00 0.00 C flip ATOM 328 NE2 HIS A 22 18.166 -0.119 -1.525 1.00 0.00 N flip ATOM 0 H HIS A 22 20.402 1.368 3.956 1.00 0.00 H new ATOM 0 HA HIS A 22 17.891 0.297 2.688 1.00 0.00 H new ATOM 0 HB2 HIS A 22 19.083 2.176 1.551 1.00 0.00 H new ATOM 0 HB3 HIS A 22 20.614 1.337 1.701 1.00 0.00 H new ATOM 0 HD1 HIS A 22 20.800 -0.986 -0.031 1.00 0.00 H new ATOM 0 HD2 HIS A 22 17.404 1.480 -0.277 1.00 0.00 H new ATOM 0 HE1 HIS A 22 19.489 -1.691 -2.204 1.00 0.00 H new ATOM 336 N VAL A 23 20.807 -1.213 2.463 1.00 0.00 N ATOM 337 CA VAL A 23 21.380 -2.590 2.378 1.00 0.00 C ATOM 338 C VAL A 23 20.782 -3.488 3.469 1.00 0.00 C ATOM 339 O VAL A 23 20.756 -4.696 3.344 1.00 0.00 O ATOM 340 CB VAL A 23 22.883 -2.414 2.584 1.00 0.00 C ATOM 341 CG1 VAL A 23 23.430 -1.440 1.539 1.00 0.00 C ATOM 342 CG2 VAL A 23 23.145 -1.861 3.986 1.00 0.00 C ATOM 0 H VAL A 23 21.478 -0.452 2.362 1.00 0.00 H new ATOM 0 HA VAL A 23 21.157 -3.067 1.424 1.00 0.00 H new ATOM 0 HB VAL A 23 23.380 -3.378 2.476 1.00 0.00 H new ATOM 0 HG11 VAL A 23 24.503 -1.314 1.685 1.00 0.00 H new ATOM 0 HG12 VAL A 23 23.244 -1.836 0.540 1.00 0.00 H new ATOM 0 HG13 VAL A 23 22.933 -0.476 1.645 1.00 0.00 H new ATOM 0 HG21 VAL A 23 24.218 -1.735 4.133 1.00 0.00 H new ATOM 0 HG22 VAL A 23 22.648 -0.897 4.096 1.00 0.00 H new ATOM 0 HG23 VAL A 23 22.756 -2.556 4.730 1.00 0.00 H new ATOM 352 N LYS A 24 20.302 -2.909 4.538 1.00 0.00 N ATOM 353 CA LYS A 24 19.707 -3.731 5.633 1.00 0.00 C ATOM 354 C LYS A 24 18.801 -4.826 5.062 1.00 0.00 C ATOM 355 O LYS A 24 18.572 -5.833 5.696 1.00 0.00 O ATOM 356 CB LYS A 24 18.894 -2.747 6.474 1.00 0.00 C ATOM 357 CG LYS A 24 19.139 -3.020 7.959 1.00 0.00 C ATOM 358 CD LYS A 24 18.213 -4.143 8.432 1.00 0.00 C ATOM 359 CE LYS A 24 18.917 -4.965 9.514 1.00 0.00 C ATOM 360 NZ LYS A 24 18.161 -6.247 9.574 1.00 0.00 N ATOM 0 H LYS A 24 20.296 -1.902 4.700 1.00 0.00 H new ATOM 0 HA LYS A 24 20.473 -4.238 6.220 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.178 -1.723 6.230 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.833 -2.847 6.245 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.180 -3.300 8.121 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.958 -2.116 8.540 1.00 0.00 H new ATOM 0 HD2 LYS A 24 17.287 -3.724 8.824 1.00 0.00 H new ATOM 0 HD3 LYS A 24 17.943 -4.783 7.592 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.964 -5.135 9.262 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.900 -4.451 10.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.163 -6.606 10.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.181 -6.087 9.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 18.611 -6.945 8.948 1.00 0.00 H new ATOM 374 N ILE A 25 18.289 -4.651 3.874 1.00 0.00 N ATOM 375 CA ILE A 25 17.416 -5.711 3.289 1.00 0.00 C ATOM 376 C ILE A 25 18.291 -6.817 2.708 1.00 0.00 C ATOM 377 O ILE A 25 18.190 -7.968 3.084 1.00 0.00 O ATOM 378 CB ILE A 25 16.628 -5.036 2.176 1.00 0.00 C ATOM 379 CG1 ILE A 25 16.071 -3.702 2.670 1.00 0.00 C ATOM 380 CG2 ILE A 25 15.474 -5.944 1.751 1.00 0.00 C ATOM 381 CD1 ILE A 25 16.535 -2.590 1.733 1.00 0.00 C ATOM 0 H ILE A 25 18.435 -3.829 3.288 1.00 0.00 H new ATOM 0 HA ILE A 25 16.754 -6.154 4.033 1.00 0.00 H new ATOM 0 HB ILE A 25 17.286 -4.856 1.326 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.982 -3.738 2.701 1.00 0.00 H new ATOM 0 HG13 ILE A 25 16.413 -3.505 3.686 1.00 0.00 H new ATOM 0 HG21 ILE A 25 14.907 -5.463 0.954 1.00 0.00 H new ATOM 0 HG22 ILE A 25 15.871 -6.893 1.392 1.00 0.00 H new ATOM 0 HG23 ILE A 25 14.819 -6.124 2.604 1.00 0.00 H new ATOM 0 HD11 ILE A 25 16.141 -1.634 2.079 1.00 0.00 H new ATOM 0 HD12 ILE A 25 17.624 -2.552 1.725 1.00 0.00 H new ATOM 0 HD13 ILE A 25 16.171 -2.788 0.725 1.00 0.00 H new ATOM 393 N HIS A 26 19.166 -6.471 1.807 1.00 0.00 N ATOM 394 CA HIS A 26 20.066 -7.500 1.220 1.00 0.00 C ATOM 395 C HIS A 26 20.768 -8.235 2.357 1.00 0.00 C ATOM 396 O HIS A 26 21.211 -9.357 2.214 1.00 0.00 O ATOM 397 CB HIS A 26 21.073 -6.723 0.371 1.00 0.00 C ATOM 398 CG HIS A 26 20.343 -5.724 -0.483 1.00 0.00 C ATOM 399 ND1 HIS A 26 19.001 -5.867 -0.805 1.00 0.00 N ATOM 400 CD2 HIS A 26 20.752 -4.560 -1.086 1.00 0.00 C ATOM 401 CE1 HIS A 26 18.654 -4.815 -1.570 1.00 0.00 C ATOM 402 NE2 HIS A 26 19.682 -3.994 -1.774 1.00 0.00 N ATOM 0 H HIS A 26 19.297 -5.523 1.453 1.00 0.00 H new ATOM 0 HA HIS A 26 19.537 -8.239 0.618 1.00 0.00 H new ATOM 0 HB2 HIS A 26 21.790 -6.213 1.014 1.00 0.00 H new ATOM 0 HB3 HIS A 26 21.641 -7.409 -0.258 1.00 0.00 H new ATOM 0 HD1 HIS A 26 18.389 -6.630 -0.515 1.00 0.00 H new ATOM 0 HD2 HIS A 26 21.749 -4.148 -1.035 1.00 0.00 H new ATOM 0 HE1 HIS A 26 17.663 -4.656 -1.969 1.00 0.00 H new ATOM 410 N THR A 27 20.853 -7.604 3.495 1.00 0.00 N ATOM 411 CA THR A 27 21.504 -8.251 4.663 1.00 0.00 C ATOM 412 C THR A 27 20.444 -8.607 5.707 1.00 0.00 C ATOM 413 O THR A 27 20.708 -9.315 6.659 1.00 0.00 O ATOM 414 CB THR A 27 22.485 -7.211 5.209 1.00 0.00 C ATOM 415 OG1 THR A 27 23.397 -7.843 6.096 1.00 0.00 O ATOM 416 CG2 THR A 27 21.717 -6.122 5.956 1.00 0.00 C ATOM 0 H THR A 27 20.497 -6.663 3.665 1.00 0.00 H new ATOM 0 HA THR A 27 22.017 -9.175 4.398 1.00 0.00 H new ATOM 0 HB THR A 27 23.034 -6.761 4.382 1.00 0.00 H new ATOM 0 HG1 THR A 27 24.027 -7.179 6.445 1.00 0.00 H new ATOM 0 HG21 THR A 27 22.418 -5.383 6.344 1.00 0.00 H new ATOM 0 HG22 THR A 27 21.018 -5.637 5.274 1.00 0.00 H new ATOM 0 HG23 THR A 27 21.166 -6.568 6.784 1.00 0.00 H new ATOM 424 N GLY A 28 19.243 -8.119 5.536 1.00 0.00 N ATOM 425 CA GLY A 28 18.167 -8.430 6.519 1.00 0.00 C ATOM 426 C GLY A 28 16.996 -9.103 5.801 1.00 0.00 C ATOM 427 O GLY A 28 15.940 -8.497 5.737 1.00 0.00 O ATOM 428 OXT GLY A 28 17.176 -10.213 5.328 1.00 0.00 O ATOM 0 H GLY A 28 18.963 -7.520 4.759 1.00 0.00 H new ATOM 0 HA2 GLY A 28 18.552 -9.085 7.301 1.00 0.00 H new ATOM 0 HA3 GLY A 28 17.830 -7.515 7.007 1.00 0.00 H new