USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 227 hydrogens (12 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 NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Set 1.1: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 19 THR OG1 : rot 170:sc= 0.00221 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.187 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.124 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 20.715 18.051 -9.567 1.00 0.00 N ATOM 2 CA SER A 1 21.749 18.740 -10.362 1.00 0.00 C ATOM 3 C SER A 1 23.085 17.977 -10.240 1.00 0.00 C ATOM 4 O SER A 1 23.530 17.685 -9.122 1.00 0.00 O ATOM 5 CB SER A 1 21.913 20.177 -9.857 1.00 0.00 C ATOM 6 OG SER A 1 20.707 20.908 -10.034 1.00 0.00 O ATOM 0 H1 SER A 1 19.814 18.565 -9.649 1.00 0.00 H new ATOM 0 H2 SER A 1 20.594 17.081 -9.922 1.00 0.00 H new ATOM 0 H3 SER A 1 21.007 18.021 -8.569 1.00 0.00 H new ATOM 0 HA SER A 1 21.449 18.766 -11.409 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.189 20.169 -8.802 1.00 0.00 H new ATOM 0 HB3 SER A 1 22.725 20.667 -10.395 1.00 0.00 H new ATOM 0 HG SER A 1 20.828 21.823 -9.705 1.00 0.00 H new ATOM 14 N LYS A 2 23.710 17.675 -11.400 1.00 0.00 N ATOM 15 CA LYS A 2 25.037 16.997 -11.493 1.00 0.00 C ATOM 16 C LYS A 2 25.769 17.633 -12.712 1.00 0.00 C ATOM 17 O LYS A 2 25.543 17.218 -13.856 1.00 0.00 O ATOM 18 CB LYS A 2 24.981 15.432 -11.489 1.00 0.00 C ATOM 19 CG LYS A 2 24.225 14.660 -12.612 1.00 0.00 C ATOM 20 CD LYS A 2 24.264 13.125 -12.457 1.00 0.00 C ATOM 21 CE LYS A 2 23.514 12.376 -13.570 1.00 0.00 C ATOM 22 NZ LYS A 2 23.595 10.923 -13.354 1.00 0.00 N ATOM 0 H LYS A 2 23.309 17.895 -12.312 1.00 0.00 H new ATOM 0 HA LYS A 2 25.613 17.170 -10.584 1.00 0.00 H new ATOM 0 HB2 LYS A 2 26.011 15.074 -11.491 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.540 15.129 -10.539 1.00 0.00 H new ATOM 0 HG2 LYS A 2 23.185 14.987 -12.626 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.657 14.928 -13.576 1.00 0.00 H new ATOM 0 HD2 LYS A 2 25.303 12.796 -12.445 1.00 0.00 H new ATOM 0 HD3 LYS A 2 23.832 12.854 -11.493 1.00 0.00 H new ATOM 0 HE2 LYS A 2 22.470 12.690 -13.589 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.941 12.630 -14.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 23.084 10.430 -14.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 24.592 10.626 -13.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 23.167 10.684 -12.437 1.00 0.00 H new ATOM 36 N TYR A 3 26.598 18.658 -12.432 1.00 0.00 N ATOM 37 CA TYR A 3 27.294 19.485 -13.460 1.00 0.00 C ATOM 38 C TYR A 3 28.598 18.794 -14.000 1.00 0.00 C ATOM 39 O TYR A 3 29.235 18.026 -13.270 1.00 0.00 O ATOM 40 CB TYR A 3 27.502 20.922 -12.869 1.00 0.00 C ATOM 41 CG TYR A 3 28.583 21.095 -11.773 1.00 0.00 C ATOM 42 CD1 TYR A 3 29.920 21.208 -12.130 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.246 21.024 -10.432 1.00 0.00 C ATOM 44 CE1 TYR A 3 30.901 21.236 -11.163 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.232 21.046 -9.469 1.00 0.00 C ATOM 46 CZ TYR A 3 30.559 21.157 -9.829 1.00 0.00 C ATOM 47 OH TYR A 3 31.535 21.168 -8.868 1.00 0.00 O ATOM 0 H TYR A 3 26.811 18.945 -11.477 1.00 0.00 H new ATOM 0 HA TYR A 3 26.680 19.581 -14.355 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.748 21.592 -13.693 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.550 21.258 -12.458 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.193 21.274 -13.173 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.209 20.951 -10.140 1.00 0.00 H new ATOM 0 HE1 TYR A 3 31.939 21.320 -11.450 1.00 0.00 H new ATOM 0 HE2 TYR A 3 28.964 20.976 -8.425 1.00 0.00 H new ATOM 0 HH TYR A 3 31.122 21.106 -7.981 1.00 0.00 H new ATOM 57 N GLU A 4 28.994 19.127 -15.252 1.00 0.00 N ATOM 58 CA GLU A 4 30.305 18.754 -15.860 1.00 0.00 C ATOM 59 C GLU A 4 30.824 20.070 -16.515 1.00 0.00 C ATOM 60 O GLU A 4 30.150 20.581 -17.422 1.00 0.00 O ATOM 61 CB GLU A 4 30.070 17.585 -16.865 1.00 0.00 C ATOM 62 CG GLU A 4 31.291 16.988 -17.603 1.00 0.00 C ATOM 63 CD GLU A 4 30.891 15.922 -18.620 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.984 16.083 -19.835 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.422 14.780 -18.022 1.00 0.00 O ATOM 0 H GLU A 4 28.405 19.671 -15.883 1.00 0.00 H new ATOM 0 HA GLU A 4 31.051 18.385 -15.156 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.582 16.775 -16.323 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.365 17.934 -17.620 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.831 17.787 -18.111 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.976 16.553 -16.875 1.00 0.00 H new ATOM 73 N TYR A 5 32.014 20.580 -16.093 1.00 0.00 N ATOM 74 CA TYR A 5 32.662 21.760 -16.757 1.00 0.00 C ATOM 75 C TYR A 5 34.171 21.537 -17.000 1.00 0.00 C ATOM 76 O TYR A 5 34.941 21.519 -16.036 1.00 0.00 O ATOM 77 CB TYR A 5 32.350 23.113 -16.067 1.00 0.00 C ATOM 78 CG TYR A 5 33.053 23.633 -14.789 1.00 0.00 C ATOM 79 CD1 TYR A 5 32.730 23.111 -13.546 1.00 0.00 C ATOM 80 CD2 TYR A 5 33.882 24.750 -14.846 1.00 0.00 C ATOM 81 CE1 TYR A 5 33.233 23.681 -12.391 1.00 0.00 C ATOM 82 CE2 TYR A 5 34.388 25.313 -13.692 1.00 0.00 C ATOM 83 CZ TYR A 5 34.065 24.778 -12.464 1.00 0.00 C ATOM 84 OH TYR A 5 34.554 25.346 -11.317 1.00 0.00 O ATOM 0 H TYR A 5 32.543 20.202 -15.307 1.00 0.00 H new ATOM 0 HA TYR A 5 32.199 21.838 -17.740 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.501 23.880 -16.827 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.284 23.096 -15.838 1.00 0.00 H new ATOM 0 HD1 TYR A 5 32.080 22.251 -13.479 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.132 25.181 -15.804 1.00 0.00 H new ATOM 0 HE1 TYR A 5 32.973 23.266 -11.429 1.00 0.00 H new ATOM 0 HE2 TYR A 5 35.038 26.174 -13.752 1.00 0.00 H new ATOM 0 HH TYR A 5 35.125 26.109 -11.547 1.00 0.00 H new ATOM 94 N THR A 6 34.568 21.402 -18.285 1.00 0.00 N ATOM 95 CA THR A 6 35.942 21.020 -18.691 1.00 0.00 C ATOM 96 C THR A 6 36.692 22.343 -19.003 1.00 0.00 C ATOM 97 O THR A 6 36.492 22.939 -20.069 1.00 0.00 O ATOM 98 CB THR A 6 35.855 20.005 -19.880 1.00 0.00 C ATOM 99 OG1 THR A 6 34.828 19.039 -19.673 1.00 0.00 O ATOM 100 CG2 THR A 6 37.129 19.191 -20.142 1.00 0.00 C ATOM 0 H THR A 6 33.942 21.556 -19.075 1.00 0.00 H new ATOM 0 HA THR A 6 36.505 20.499 -17.916 1.00 0.00 H new ATOM 0 HB THR A 6 35.663 20.656 -20.733 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.800 18.423 -20.434 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.965 18.519 -20.984 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.952 19.867 -20.373 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.377 18.608 -19.255 1.00 0.00 H new ATOM 108 N VAL A 7 37.529 22.777 -18.036 1.00 0.00 N ATOM 109 CA VAL A 7 38.350 24.030 -18.146 1.00 0.00 C ATOM 110 C VAL A 7 39.782 23.482 -18.534 1.00 0.00 C ATOM 111 O VAL A 7 40.364 22.905 -17.605 1.00 0.00 O ATOM 112 CB VAL A 7 38.269 24.997 -16.893 1.00 0.00 C ATOM 113 CG1 VAL A 7 39.156 26.275 -17.005 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.828 25.467 -16.526 1.00 0.00 C ATOM 0 H VAL A 7 37.663 22.280 -17.156 1.00 0.00 H new ATOM 0 HA VAL A 7 37.976 24.724 -18.898 1.00 0.00 H new ATOM 0 HB VAL A 7 38.653 24.353 -16.102 1.00 0.00 H new ATOM 0 HG11 VAL A 7 39.039 26.879 -16.105 1.00 0.00 H new ATOM 0 HG12 VAL A 7 40.201 25.984 -17.114 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.849 26.856 -17.874 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.870 26.124 -15.658 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.395 26.006 -17.369 1.00 0.00 H new ATOM 0 HG23 VAL A 7 36.210 24.599 -16.295 1.00 0.00 H new HETATM 124 N DPR A 8 40.392 23.552 -19.789 1.00 0.00 N HETATM 125 CA DPR A 8 41.658 22.836 -20.104 1.00 0.00 C HETATM 126 CB DPR A 8 42.169 23.533 -21.374 1.00 0.00 C HETATM 127 CG DPR A 8 40.915 23.989 -22.101 1.00 0.00 C HETATM 128 CD DPR A 8 39.958 24.360 -20.967 1.00 0.00 C HETATM 129 C DPR A 8 41.435 21.295 -20.216 1.00 0.00 C HETATM 130 O DPR A 8 40.319 20.826 -20.479 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.116 24.840 -22.751 1.00 0.00 H new HETATM 0 HG2 DPR A 8 40.505 23.198 -22.729 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.926 24.135 -21.237 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.005 25.427 -20.748 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.813 24.378 -21.129 1.00 0.00 H new HETATM 0 HB2 DPR A 8 42.757 22.852 -21.989 1.00 0.00 H new HETATM 0 HA DPR A 8 42.413 22.896 -19.320 1.00 0.00 H new ATOM 138 N SER A 9 42.515 20.561 -19.926 1.00 0.00 N ATOM 139 CA SER A 9 42.452 19.096 -19.664 1.00 0.00 C ATOM 140 C SER A 9 42.063 18.774 -18.168 1.00 0.00 C ATOM 141 O SER A 9 42.696 17.923 -17.524 1.00 0.00 O ATOM 142 CB SER A 9 43.803 18.500 -20.110 1.00 0.00 C ATOM 143 OG SER A 9 43.996 18.659 -21.510 1.00 0.00 O ATOM 0 H SER A 9 43.456 20.950 -19.864 1.00 0.00 H new ATOM 0 HA SER A 9 41.652 18.628 -20.238 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.615 18.987 -19.570 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.840 17.441 -19.853 1.00 0.00 H new ATOM 0 HG SER A 9 44.860 18.275 -21.767 1.00 0.00 H new ATOM 149 N TYR A 10 40.998 19.433 -17.611 1.00 0.00 N ATOM 150 CA TYR A 10 40.576 19.273 -16.195 1.00 0.00 C ATOM 151 C TYR A 10 39.029 19.357 -16.228 1.00 0.00 C ATOM 152 O TYR A 10 38.443 20.445 -16.300 1.00 0.00 O ATOM 153 CB TYR A 10 41.249 20.322 -15.240 1.00 0.00 C ATOM 154 CG TYR A 10 41.846 19.724 -13.948 1.00 0.00 C ATOM 155 CD1 TYR A 10 41.072 19.594 -12.801 1.00 0.00 C ATOM 156 CD2 TYR A 10 43.163 19.272 -13.926 1.00 0.00 C ATOM 157 CE1 TYR A 10 41.604 19.021 -11.663 1.00 0.00 C ATOM 158 CE2 TYR A 10 43.688 18.701 -12.786 1.00 0.00 C ATOM 159 CZ TYR A 10 42.910 18.575 -11.654 1.00 0.00 C ATOM 160 OH TYR A 10 43.431 18.001 -10.524 1.00 0.00 O ATOM 0 H TYR A 10 40.416 20.086 -18.136 1.00 0.00 H new ATOM 0 HA TYR A 10 40.904 18.322 -15.776 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.040 20.836 -15.786 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.508 21.074 -14.968 1.00 0.00 H new ATOM 0 HD1 TYR A 10 40.050 19.943 -12.800 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.778 19.369 -14.809 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.996 18.921 -10.776 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.710 18.352 -12.779 1.00 0.00 H new ATOM 0 HH TYR A 10 44.362 17.742 -10.688 1.00 0.00 H new ATOM 170 N THR A 11 38.411 18.163 -16.190 1.00 0.00 N ATOM 171 CA THR A 11 36.939 17.955 -16.289 1.00 0.00 C ATOM 172 C THR A 11 36.383 18.082 -14.840 1.00 0.00 C ATOM 173 O THR A 11 36.634 17.179 -14.032 1.00 0.00 O ATOM 174 CB THR A 11 36.659 16.581 -16.986 1.00 0.00 C ATOM 175 OG1 THR A 11 37.473 16.419 -18.144 1.00 0.00 O ATOM 176 CG2 THR A 11 35.214 16.353 -17.468 1.00 0.00 C ATOM 0 H THR A 11 38.926 17.289 -16.087 1.00 0.00 H new ATOM 0 HA THR A 11 36.431 18.693 -16.910 1.00 0.00 H new ATOM 0 HB THR A 11 36.878 15.865 -16.194 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.281 15.553 -18.560 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.137 15.371 -17.934 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.534 16.406 -16.618 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.947 17.121 -18.194 1.00 0.00 H new ATOM 184 N PHE A 12 35.699 19.212 -14.513 1.00 0.00 N ATOM 185 CA PHE A 12 35.230 19.486 -13.125 1.00 0.00 C ATOM 186 C PHE A 12 33.776 18.946 -13.001 1.00 0.00 C ATOM 187 O PHE A 12 32.803 19.636 -13.337 1.00 0.00 O ATOM 188 CB PHE A 12 35.368 20.994 -12.787 1.00 0.00 C ATOM 189 CG PHE A 12 36.797 21.481 -12.473 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.279 21.454 -11.168 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.609 21.982 -13.482 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.541 21.931 -10.880 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.870 22.460 -13.186 1.00 0.00 C ATOM 194 CZ PHE A 12 39.337 22.435 -11.888 1.00 0.00 C ATOM 0 H PHE A 12 35.461 19.942 -15.184 1.00 0.00 H new ATOM 0 HA PHE A 12 35.848 18.973 -12.388 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.983 21.572 -13.627 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.732 21.215 -11.930 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.661 21.057 -10.376 1.00 0.00 H new ATOM 0 HD2 PHE A 12 37.253 21.998 -14.502 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.906 21.910 -9.864 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.494 22.855 -13.974 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.324 22.809 -11.661 1.00 0.00 H new ATOM 204 N ARG A 13 33.671 17.681 -12.542 1.00 0.00 N ATOM 205 CA ARG A 13 32.376 16.968 -12.348 1.00 0.00 C ATOM 206 C ARG A 13 32.101 16.924 -10.820 1.00 0.00 C ATOM 207 O ARG A 13 32.989 16.542 -10.044 1.00 0.00 O ATOM 208 CB ARG A 13 32.410 15.502 -12.875 1.00 0.00 C ATOM 209 CG ARG A 13 32.462 15.323 -14.409 1.00 0.00 C ATOM 210 CD ARG A 13 32.468 13.865 -14.886 1.00 0.00 C ATOM 211 NE ARG A 13 32.608 13.803 -16.362 1.00 0.00 N ATOM 212 CZ ARG A 13 32.604 12.680 -17.125 1.00 0.00 C ATOM 213 NH1 ARG A 13 32.472 11.421 -16.680 1.00 0.00 N ATOM 214 NH2 ARG A 13 32.743 12.841 -18.428 1.00 0.00 N ATOM 0 H ARG A 13 34.483 17.116 -12.292 1.00 0.00 H new ATOM 0 HA ARG A 13 31.604 17.499 -12.906 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.278 15.004 -12.444 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.527 14.984 -12.501 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.604 15.831 -14.849 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.356 15.819 -14.789 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.289 13.325 -14.414 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.545 13.372 -14.581 1.00 0.00 H new ATOM 0 HE ARG A 13 32.718 14.691 -16.851 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.362 11.242 -15.682 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.482 10.643 -17.340 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.847 13.778 -18.818 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.746 12.029 -19.045 1.00 0.00 H new ATOM 228 N GLY A 14 30.860 17.265 -10.431 1.00 0.00 N ATOM 229 CA GLY A 14 30.413 17.202 -9.021 1.00 0.00 C ATOM 230 C GLY A 14 28.916 17.616 -8.779 1.00 0.00 C ATOM 231 O GLY A 14 28.377 18.210 -9.722 1.00 0.00 O ATOM 0 H GLY A 14 30.140 17.590 -11.077 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.557 16.185 -8.655 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.054 17.849 -8.423 1.00 0.00 H new ATOM 235 N PRO A 15 28.189 17.412 -7.613 1.00 0.00 N ATOM 236 CA PRO A 15 26.804 17.930 -7.440 1.00 0.00 C ATOM 237 C PRO A 15 26.759 19.428 -7.002 1.00 0.00 C ATOM 238 O PRO A 15 27.650 19.888 -6.277 1.00 0.00 O ATOM 239 CB PRO A 15 26.214 16.953 -6.409 1.00 0.00 C ATOM 240 CG PRO A 15 27.378 16.509 -5.526 1.00 0.00 C ATOM 241 CD PRO A 15 28.577 16.533 -6.471 1.00 0.00 C ATOM 0 HA PRO A 15 26.229 17.956 -8.366 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.438 17.436 -5.815 1.00 0.00 H new ATOM 0 HB3 PRO A 15 25.752 16.098 -6.903 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.520 17.183 -4.681 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.212 15.513 -5.115 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.463 16.919 -5.966 1.00 0.00 H new ATOM 0 HD3 PRO A 15 28.820 15.529 -6.818 1.00 0.00 H new ATOM 249 N GLY A 16 25.695 20.134 -7.438 1.00 0.00 N ATOM 250 CA GLY A 16 25.412 21.537 -7.040 1.00 0.00 C ATOM 251 C GLY A 16 26.250 22.541 -7.850 1.00 0.00 C ATOM 252 O GLY A 16 27.448 22.645 -7.577 1.00 0.00 O ATOM 0 H GLY A 16 25.002 19.749 -8.080 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.352 21.749 -7.184 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.621 21.663 -5.978 1.00 0.00 H new ATOM 256 N CYS A 17 25.618 23.257 -8.803 1.00 0.00 N ATOM 257 CA CYS A 17 26.319 24.079 -9.829 1.00 0.00 C ATOM 258 C CYS A 17 26.933 25.406 -9.213 1.00 0.00 C ATOM 259 O CYS A 17 26.092 26.242 -8.854 1.00 0.00 O ATOM 260 CB CYS A 17 25.362 24.346 -11.010 1.00 0.00 C ATOM 261 SG CYS A 17 24.551 22.829 -11.582 1.00 0.00 S ATOM 0 H CYS A 17 24.602 23.286 -8.889 1.00 0.00 H new ATOM 0 HA CYS A 17 27.176 23.522 -10.208 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.605 25.070 -10.707 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.919 24.793 -11.834 1.00 0.00 H new ATOM 266 N PRO A 18 28.286 25.674 -9.012 1.00 0.00 N ATOM 267 CA PRO A 18 28.771 26.868 -8.262 1.00 0.00 C ATOM 268 C PRO A 18 29.014 28.134 -9.155 1.00 0.00 C ATOM 269 O PRO A 18 28.279 29.113 -8.989 1.00 0.00 O ATOM 270 CB PRO A 18 29.932 26.271 -7.435 1.00 0.00 C ATOM 271 CG PRO A 18 30.572 25.222 -8.344 1.00 0.00 C ATOM 272 CD PRO A 18 29.419 24.727 -9.218 1.00 0.00 C ATOM 0 HA PRO A 18 28.050 27.340 -7.595 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.651 27.040 -7.154 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.567 25.822 -6.511 1.00 0.00 H new ATOM 0 HG2 PRO A 18 31.372 25.652 -8.947 1.00 0.00 H new ATOM 0 HG3 PRO A 18 31.011 24.409 -7.766 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.714 24.699 -10.267 1.00 0.00 H new ATOM 0 HD3 PRO A 18 29.131 23.713 -8.940 1.00 0.00 H new ATOM 280 N THR A 19 30.004 28.092 -10.076 1.00 0.00 N ATOM 281 CA THR A 19 30.364 29.194 -11.001 1.00 0.00 C ATOM 282 C THR A 19 29.600 28.962 -12.335 1.00 0.00 C ATOM 283 O THR A 19 29.491 27.826 -12.816 1.00 0.00 O ATOM 284 CB THR A 19 31.902 29.233 -11.255 1.00 0.00 C ATOM 285 OG1 THR A 19 32.395 27.944 -11.602 1.00 0.00 O ATOM 286 CG2 THR A 19 32.780 29.821 -10.133 1.00 0.00 C ATOM 0 H THR A 19 30.592 27.268 -10.201 1.00 0.00 H new ATOM 0 HA THR A 19 30.085 30.152 -10.562 1.00 0.00 H new ATOM 0 HB THR A 19 31.992 29.936 -12.083 1.00 0.00 H new ATOM 0 HG1 THR A 19 33.322 28.021 -11.912 1.00 0.00 H new ATOM 0 HG21 THR A 19 33.827 29.790 -10.436 1.00 0.00 H new ATOM 0 HG22 THR A 19 32.487 30.854 -9.946 1.00 0.00 H new ATOM 0 HG23 THR A 19 32.648 29.236 -9.223 1.00 0.00 H new ATOM 294 N VAL A 20 29.099 30.070 -12.917 1.00 0.00 N ATOM 295 CA VAL A 20 28.354 30.063 -14.233 1.00 0.00 C ATOM 296 C VAL A 20 28.865 31.327 -15.044 1.00 0.00 C ATOM 297 O VAL A 20 28.123 32.249 -15.409 1.00 0.00 O ATOM 298 CB VAL A 20 26.795 29.999 -14.040 1.00 0.00 C ATOM 299 CG1 VAL A 20 25.956 29.946 -15.356 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.215 28.914 -13.074 1.00 0.00 C ATOM 0 H VAL A 20 29.188 31.000 -12.507 1.00 0.00 H new ATOM 0 HA VAL A 20 28.564 29.159 -14.805 1.00 0.00 H new ATOM 0 HB VAL A 20 26.677 30.966 -13.550 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.895 29.904 -15.110 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.155 30.837 -15.951 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.231 29.060 -15.927 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.128 28.995 -13.046 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.495 27.923 -13.430 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.616 29.067 -12.072 1.00 0.00 H new ATOM 310 N LYS A 21 30.141 31.220 -15.380 1.00 0.00 N ATOM 311 CA LYS A 21 30.976 32.268 -16.012 1.00 0.00 C ATOM 312 C LYS A 21 30.654 32.461 -17.550 1.00 0.00 C ATOM 313 O LYS A 21 30.238 31.454 -18.140 1.00 0.00 O ATOM 314 CB LYS A 21 32.424 31.831 -15.686 1.00 0.00 C ATOM 315 CG LYS A 21 33.545 32.880 -15.870 1.00 0.00 C ATOM 316 CD LYS A 21 34.924 32.356 -15.417 1.00 0.00 C ATOM 317 CE LYS A 21 36.063 33.365 -15.612 1.00 0.00 C ATOM 318 NZ LYS A 21 37.334 32.787 -15.149 1.00 0.00 N ATOM 0 H LYS A 21 30.664 30.360 -15.217 1.00 0.00 H new ATOM 0 HA LYS A 21 30.781 33.269 -15.627 1.00 0.00 H new ATOM 0 HB2 LYS A 21 32.448 31.492 -14.650 1.00 0.00 H new ATOM 0 HB3 LYS A 21 32.664 30.970 -16.309 1.00 0.00 H new ATOM 0 HG2 LYS A 21 33.597 33.171 -16.919 1.00 0.00 H new ATOM 0 HG3 LYS A 21 33.296 33.777 -15.302 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.870 32.082 -14.363 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.157 31.447 -15.971 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.141 33.639 -16.664 1.00 0.00 H new ATOM 0 HE3 LYS A 21 35.848 34.280 -15.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.099 33.478 -15.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.259 32.547 -14.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.543 31.927 -15.694 1.00 0.00 H new ATOM 332 N PRO A 22 30.824 33.642 -18.262 1.00 0.00 N ATOM 333 CA PRO A 22 30.250 33.851 -19.621 1.00 0.00 C ATOM 334 C PRO A 22 31.059 33.112 -20.723 1.00 0.00 C ATOM 335 O PRO A 22 32.064 33.620 -21.235 1.00 0.00 O ATOM 336 CB PRO A 22 30.145 35.384 -19.763 1.00 0.00 C ATOM 337 CG PRO A 22 30.299 35.899 -18.331 1.00 0.00 C ATOM 338 CD PRO A 22 31.307 34.945 -17.731 1.00 0.00 C ATOM 0 HA PRO A 22 29.263 33.406 -19.752 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.924 35.779 -20.415 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.188 35.681 -20.193 1.00 0.00 H new ATOM 0 HG2 PRO A 22 30.656 36.929 -18.309 1.00 0.00 H new ATOM 0 HG3 PRO A 22 29.352 35.878 -17.791 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.325 35.168 -18.051 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.302 34.973 -16.641 1.00 0.00 H new HETATM 346 N DAL A 23 30.592 31.881 -21.028 1.00 0.00 N HETATM 347 CA DAL A 23 31.199 30.971 -22.048 1.00 0.00 C HETATM 348 CB DAL A 23 30.327 30.999 -23.313 1.00 0.00 C HETATM 349 C DAL A 23 31.440 29.489 -21.648 1.00 0.00 C HETATM 350 O DAL A 23 32.316 28.887 -22.278 1.00 0.00 O HETATM 0 HB3 DAL A 23 29.320 30.662 -23.068 1.00 0.00 H new HETATM 0 HB2 DAL A 23 30.284 32.016 -23.703 1.00 0.00 H new HETATM 0 HB1 DAL A 23 30.758 30.339 -24.066 1.00 0.00 H new HETATM 0 HA DAL A 23 32.202 31.372 -22.191 1.00 0.00 H new ATOM 356 N ILE A 24 30.686 28.891 -20.689 1.00 0.00 N ATOM 357 CA ILE A 24 30.740 27.439 -20.352 1.00 0.00 C ATOM 358 C ILE A 24 29.523 26.827 -21.140 1.00 0.00 C ATOM 359 O ILE A 24 28.413 27.374 -21.202 1.00 0.00 O ATOM 360 CB ILE A 24 30.720 27.092 -18.797 1.00 0.00 C ATOM 361 CG1 ILE A 24 31.722 27.909 -17.884 1.00 0.00 C ATOM 362 CG2 ILE A 24 30.897 25.549 -18.546 1.00 0.00 C ATOM 363 CD1 ILE A 24 31.385 27.958 -16.382 1.00 0.00 C ATOM 0 H ILE A 24 30.015 29.407 -20.120 1.00 0.00 H new ATOM 0 HA ILE A 24 31.699 27.011 -20.643 1.00 0.00 H new ATOM 0 HB ILE A 24 29.727 27.415 -18.483 1.00 0.00 H new ATOM 0 HG12 ILE A 24 32.718 27.480 -17.998 1.00 0.00 H new ATOM 0 HG13 ILE A 24 31.771 28.932 -18.258 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.878 25.350 -17.474 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.085 25.006 -19.030 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.850 25.220 -18.959 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.140 28.544 -15.859 1.00 0.00 H new ATOM 0 HD12 ILE A 24 30.407 28.419 -16.243 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.369 26.945 -15.980 1.00 0.00 H new ATOM 375 N SER A 25 29.812 25.624 -21.653 1.00 0.00 N ATOM 376 CA SER A 25 28.801 24.665 -22.153 1.00 0.00 C ATOM 377 C SER A 25 28.496 23.717 -20.942 1.00 0.00 C ATOM 378 O SER A 25 29.046 22.613 -20.826 1.00 0.00 O ATOM 379 CB SER A 25 29.446 24.011 -23.386 1.00 0.00 C ATOM 380 OG SER A 25 28.551 23.065 -23.954 1.00 0.00 O ATOM 0 H SER A 25 30.768 25.278 -21.736 1.00 0.00 H new ATOM 0 HA SER A 25 27.842 25.069 -22.478 1.00 0.00 H new ATOM 0 HB2 SER A 25 29.699 24.774 -24.123 1.00 0.00 H new ATOM 0 HB3 SER A 25 30.377 23.520 -23.103 1.00 0.00 H new ATOM 0 HG SER A 25 28.966 22.653 -24.740 1.00 0.00 H new ATOM 386 N LEU A 26 27.652 24.227 -20.006 1.00 0.00 N ATOM 387 CA LEU A 26 27.439 23.634 -18.652 1.00 0.00 C ATOM 388 C LEU A 26 26.368 22.515 -18.708 1.00 0.00 C ATOM 389 O LEU A 26 25.414 22.610 -19.492 1.00 0.00 O ATOM 390 CB LEU A 26 27.089 24.789 -17.643 1.00 0.00 C ATOM 391 CG LEU A 26 27.392 24.614 -16.099 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.899 24.652 -15.726 1.00 0.00 C ATOM 393 CD2 LEU A 26 26.669 25.714 -15.277 1.00 0.00 C ATOM 0 H LEU A 26 27.095 25.066 -20.168 1.00 0.00 H new ATOM 0 HA LEU A 26 28.349 23.151 -18.296 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.617 25.682 -17.977 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.023 24.994 -17.742 1.00 0.00 H new ATOM 0 HG LEU A 26 27.022 23.618 -15.856 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.011 24.524 -14.649 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.422 23.848 -16.243 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.323 25.611 -16.024 1.00 0.00 H new ATOM 0 HD21 LEU A 26 26.888 25.579 -14.218 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.017 26.696 -15.598 1.00 0.00 H new ATOM 0 HD23 LEU A 26 25.593 25.640 -15.438 1.00 0.00 H new ATOM 405 N ARG A 27 26.562 21.455 -17.897 1.00 0.00 N ATOM 406 CA ARG A 27 25.617 20.283 -17.839 1.00 0.00 C ATOM 407 C ARG A 27 24.936 20.151 -16.434 1.00 0.00 C ATOM 408 O ARG A 27 24.816 19.063 -15.853 1.00 0.00 O ATOM 409 CB ARG A 27 26.333 18.984 -18.339 1.00 0.00 C ATOM 410 CG ARG A 27 26.534 18.848 -19.870 1.00 0.00 C ATOM 411 CD ARG A 27 27.254 17.563 -20.297 1.00 0.00 C ATOM 412 NE ARG A 27 27.398 17.526 -21.775 1.00 0.00 N ATOM 413 CZ ARG A 27 27.860 16.483 -22.513 1.00 0.00 C ATOM 414 NH1 ARG A 27 28.271 15.298 -22.039 1.00 0.00 N ATOM 415 NH2 ARG A 27 27.910 16.653 -23.821 1.00 0.00 N ATOM 0 H ARG A 27 27.360 21.371 -17.267 1.00 0.00 H new ATOM 0 HA ARG A 27 24.788 20.457 -18.526 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.311 18.928 -17.861 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.759 18.124 -17.993 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.560 18.885 -20.358 1.00 0.00 H new ATOM 0 HG3 ARG A 27 27.103 19.706 -20.228 1.00 0.00 H new ATOM 0 HD2 ARG A 27 28.236 17.514 -19.827 1.00 0.00 H new ATOM 0 HD3 ARG A 27 26.693 16.692 -19.956 1.00 0.00 H new ATOM 0 HE ARG A 27 27.123 18.365 -22.285 1.00 0.00 H new ATOM 0 HH11 ARG A 27 28.253 15.116 -21.035 1.00 0.00 H new ATOM 0 HH12 ARG A 27 28.601 14.578 -22.682 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.610 17.537 -24.232 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.249 15.901 -24.420 1.00 0.00 H new ATOM 429 N CYS A 28 24.365 21.289 -15.985 1.00 0.00 N ATOM 430 CA CYS A 28 23.748 21.467 -14.650 1.00 0.00 C ATOM 431 C CYS A 28 22.529 20.547 -14.300 1.00 0.00 C ATOM 432 O CYS A 28 22.553 19.991 -13.197 1.00 0.00 O ATOM 433 CB CYS A 28 23.453 22.970 -14.437 1.00 0.00 C ATOM 434 SG CYS A 28 22.982 23.265 -12.728 1.00 0.00 S ATOM 0 H CYS A 28 24.318 22.133 -16.556 1.00 0.00 H new ATOM 0 HA CYS A 28 24.485 21.114 -13.929 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.334 23.561 -14.688 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.653 23.291 -15.104 1.00 0.00 H new ATOM 439 N GLU A 29 21.513 20.390 -15.191 1.00 0.00 N ATOM 440 CA GLU A 29 20.318 19.535 -14.943 1.00 0.00 C ATOM 441 C GLU A 29 19.997 18.854 -16.281 1.00 0.00 C ATOM 442 O GLU A 29 20.033 17.605 -16.330 1.00 0.00 O ATOM 443 CB GLU A 29 19.090 20.326 -14.405 1.00 0.00 C ATOM 444 CG GLU A 29 19.152 20.754 -12.924 1.00 0.00 C ATOM 445 CD GLU A 29 17.920 21.548 -12.514 1.00 0.00 C ATOM 446 OE1 GLU A 29 17.920 22.769 -12.361 1.00 0.00 O ATOM 447 OE2 GLU A 29 16.826 20.742 -12.338 1.00 0.00 O ATOM 448 OXT GLU A 29 19.709 19.549 -17.283 1.00 0.00 O ATOM 0 H GLU A 29 21.499 20.852 -16.100 1.00 0.00 H new ATOM 0 HA GLU A 29 20.540 18.812 -14.158 1.00 0.00 H new ATOM 0 HB2 GLU A 29 18.964 21.220 -15.015 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.199 19.715 -14.548 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.241 19.869 -12.293 1.00 0.00 H new ATOM 0 HG3 GLU A 29 20.045 21.356 -12.757 1.00 0.00 H new TER 456 GLU A 29