USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 211 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 6 ASN : amide:sc= 0.692 K(o=0.69,f=-7!) USER MOD Single : A 13 SER OG : rot 66:sc= 1.25 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= -0.522 USER MOD Single : A 29 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0155) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 31.379 19.059 18.027 1.00 0.00 N ATOM 62 CA ASN A 6 30.525 18.917 16.842 1.00 0.00 C ATOM 63 C ASN A 6 29.161 19.544 17.089 1.00 0.00 C ATOM 64 O ASN A 6 28.626 19.484 18.200 1.00 0.00 O ATOM 65 CB ASN A 6 30.370 17.435 16.474 1.00 0.00 C ATOM 66 CG ASN A 6 29.959 17.199 15.038 1.00 0.00 C ATOM 67 OD1 ASN A 6 28.790 17.033 14.737 1.00 0.00 O ATOM 68 ND2 ASN A 6 30.891 17.143 14.118 1.00 0.00 N ATOM 0 HA ASN A 6 30.999 19.438 16.010 1.00 0.00 H new ATOM 0 HB2 ASN A 6 31.315 16.924 16.660 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.628 16.983 17.133 1.00 0.00 H new ATOM 0 HD21 ASN A 6 30.639 16.960 13.147 1.00 0.00 H new ATOM 0 HD22 ASN A 6 31.869 17.282 14.373 1.00 0.00 H new ATOM 75 N LEU A 7 28.577 20.091 16.029 1.00 0.00 N ATOM 76 CA LEU A 7 27.308 20.780 16.064 1.00 0.00 C ATOM 77 C LEU A 7 26.220 20.047 15.318 1.00 0.00 C ATOM 78 O LEU A 7 25.118 20.029 15.824 1.00 0.00 O ATOM 79 CB LEU A 7 27.480 22.212 15.570 1.00 0.00 C ATOM 80 CG LEU A 7 26.522 23.075 16.384 1.00 0.00 C ATOM 81 CD1 LEU A 7 27.108 23.336 17.761 1.00 0.00 C ATOM 82 CD2 LEU A 7 26.275 24.413 15.684 1.00 0.00 C ATOM 0 H LEU A 7 28.992 20.062 15.098 1.00 0.00 H new ATOM 0 HA LEU A 7 26.975 20.809 17.101 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.509 22.546 15.702 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.256 22.284 14.506 1.00 0.00 H new ATOM 0 HG LEU A 7 25.576 22.542 16.478 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.420 23.953 18.338 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.264 22.388 18.276 1.00 0.00 H new ATOM 0 HD13 LEU A 7 28.061 23.855 17.658 1.00 0.00 H new ATOM 0 HD21 LEU A 7 25.589 25.014 16.280 1.00 0.00 H new ATOM 0 HD22 LEU A 7 27.220 24.945 15.572 1.00 0.00 H new ATOM 0 HD23 LEU A 7 25.840 24.234 14.701 1.00 0.00 H new ATOM 94 N ARG A 8 26.507 19.334 14.234 1.00 0.00 N ATOM 95 CA ARG A 8 25.572 18.315 13.711 1.00 0.00 C ATOM 96 C ARG A 8 25.097 17.378 14.826 1.00 0.00 C ATOM 97 O ARG A 8 23.896 17.287 15.050 1.00 0.00 O ATOM 98 CB ARG A 8 26.206 17.545 12.534 1.00 0.00 C ATOM 99 CG ARG A 8 25.362 16.414 11.916 1.00 0.00 C ATOM 100 CD ARG A 8 24.191 16.862 11.029 1.00 0.00 C ATOM 101 NE ARG A 8 22.972 17.231 11.774 1.00 0.00 N ATOM 102 CZ ARG A 8 22.474 18.445 11.937 1.00 0.00 C ATOM 103 NH1 ARG A 8 23.106 19.525 11.591 1.00 0.00 N ATOM 104 NH2 ARG A 8 21.307 18.636 12.477 1.00 0.00 N ATOM 0 H ARG A 8 27.368 19.433 13.697 1.00 0.00 H new ATOM 0 HA ARG A 8 24.688 18.823 13.327 1.00 0.00 H new ATOM 0 HB2 ARG A 8 26.445 18.261 11.747 1.00 0.00 H new ATOM 0 HB3 ARG A 8 27.150 17.119 12.874 1.00 0.00 H new ATOM 0 HG2 ARG A 8 26.019 15.778 11.323 1.00 0.00 H new ATOM 0 HG3 ARG A 8 24.966 15.798 12.724 1.00 0.00 H new ATOM 0 HD2 ARG A 8 24.509 17.716 10.431 1.00 0.00 H new ATOM 0 HD3 ARG A 8 23.949 16.058 10.334 1.00 0.00 H new ATOM 0 HE ARG A 8 22.457 16.466 12.211 1.00 0.00 H new ATOM 0 HH11 ARG A 8 24.033 19.461 11.171 1.00 0.00 H new ATOM 0 HH12 ARG A 8 22.675 20.438 11.739 1.00 0.00 H new ATOM 0 HH21 ARG A 8 20.752 17.838 12.787 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.947 19.583 12.591 1.00 0.00 H new ATOM 118 N ALA A 9 26.030 16.810 15.595 1.00 0.00 N ATOM 119 CA ALA A 9 25.820 15.963 16.761 1.00 0.00 C ATOM 120 C ALA A 9 25.007 16.666 17.856 1.00 0.00 C ATOM 121 O ALA A 9 24.137 16.066 18.485 1.00 0.00 O ATOM 122 CB ALA A 9 27.216 15.604 17.294 1.00 0.00 C ATOM 0 H ALA A 9 27.022 16.943 15.400 1.00 0.00 H new ATOM 0 HA ALA A 9 25.248 15.080 16.476 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.117 14.967 18.173 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.775 15.074 16.523 1.00 0.00 H new ATOM 0 HB3 ALA A 9 27.748 16.516 17.565 1.00 0.00 H new ATOM 128 N CYS A 10 25.260 17.955 18.073 1.00 0.00 N ATOM 129 CA CYS A 10 24.578 18.732 19.096 1.00 0.00 C ATOM 130 C CYS A 10 23.171 19.161 18.666 1.00 0.00 C ATOM 131 O CYS A 10 22.223 19.032 19.432 1.00 0.00 O ATOM 132 CB CYS A 10 25.443 19.938 19.424 1.00 0.00 C ATOM 133 SG CYS A 10 24.984 20.672 21.005 1.00 0.00 S ATOM 0 H CYS A 10 25.947 18.488 17.540 1.00 0.00 H new ATOM 0 HA CYS A 10 24.440 18.111 19.981 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.491 19.639 19.452 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.345 20.683 18.634 1.00 0.00 H new ATOM 138 N GLU A 11 23.005 19.599 17.418 1.00 0.00 N ATOM 139 CA GLU A 11 21.724 19.995 16.834 1.00 0.00 C ATOM 140 C GLU A 11 20.718 18.826 16.835 1.00 0.00 C ATOM 141 O GLU A 11 19.514 19.041 16.990 1.00 0.00 O ATOM 142 CB GLU A 11 21.894 20.529 15.396 1.00 0.00 C ATOM 143 CG GLU A 11 22.535 21.920 15.279 1.00 0.00 C ATOM 144 CD GLU A 11 22.421 22.536 13.870 1.00 0.00 C ATOM 145 OE1 GLU A 11 22.249 21.812 12.856 1.00 0.00 O ATOM 146 OE2 GLU A 11 22.486 23.783 13.760 1.00 0.00 O ATOM 0 H GLU A 11 23.783 19.691 16.765 1.00 0.00 H new ATOM 0 HA GLU A 11 21.332 20.797 17.459 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.501 19.820 14.833 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.914 20.558 14.920 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.064 22.590 15.998 1.00 0.00 H new ATOM 0 HG3 GLU A 11 23.588 21.850 15.552 1.00 0.00 H new ATOM 153 N LEU A 12 21.212 17.588 16.716 1.00 0.00 N ATOM 154 CA LEU A 12 20.415 16.358 16.779 1.00 0.00 C ATOM 155 C LEU A 12 20.281 15.780 18.198 1.00 0.00 C ATOM 156 O LEU A 12 19.357 15.006 18.444 1.00 0.00 O ATOM 157 CB LEU A 12 20.960 15.352 15.732 1.00 0.00 C ATOM 158 CG LEU A 12 22.371 14.751 15.945 1.00 0.00 C ATOM 159 CD1 LEU A 12 22.365 13.559 16.906 1.00 0.00 C ATOM 160 CD2 LEU A 12 22.925 14.235 14.615 1.00 0.00 C ATOM 0 H LEU A 12 22.205 17.410 16.569 1.00 0.00 H new ATOM 0 HA LEU A 12 19.384 16.596 16.518 1.00 0.00 H new ATOM 0 HB2 LEU A 12 20.254 14.524 15.670 1.00 0.00 H new ATOM 0 HB3 LEU A 12 20.955 15.849 14.762 1.00 0.00 H new ATOM 0 HG LEU A 12 22.980 15.552 16.363 1.00 0.00 H new ATOM 0 HD11 LEU A 12 23.380 13.177 17.019 1.00 0.00 H new ATOM 0 HD12 LEU A 12 21.987 13.877 17.878 1.00 0.00 H new ATOM 0 HD13 LEU A 12 21.724 12.773 16.507 1.00 0.00 H new ATOM 0 HD21 LEU A 12 23.918 13.814 14.773 1.00 0.00 H new ATOM 0 HD22 LEU A 12 22.263 13.465 14.219 1.00 0.00 H new ATOM 0 HD23 LEU A 12 22.989 15.058 13.904 1.00 0.00 H new ATOM 172 N SER A 13 21.133 16.177 19.150 1.00 0.00 N ATOM 173 CA SER A 13 21.041 15.765 20.566 1.00 0.00 C ATOM 174 C SER A 13 20.136 16.698 21.370 1.00 0.00 C ATOM 175 O SER A 13 19.227 16.249 22.059 1.00 0.00 O ATOM 176 CB SER A 13 22.424 15.714 21.221 1.00 0.00 C ATOM 177 OG SER A 13 23.240 14.774 20.547 1.00 0.00 O ATOM 0 H SER A 13 21.917 16.801 18.962 1.00 0.00 H new ATOM 0 HA SER A 13 20.605 14.766 20.571 1.00 0.00 H new ATOM 0 HB2 SER A 13 22.888 16.700 21.190 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.329 15.439 22.272 1.00 0.00 H new ATOM 0 HG SER A 13 23.413 15.086 19.634 1.00 0.00 H new ATOM 183 N CYS A 14 20.293 18.014 21.202 1.00 0.00 N ATOM 184 CA CYS A 14 19.455 19.029 21.848 1.00 0.00 C ATOM 185 C CYS A 14 17.975 18.914 21.450 1.00 0.00 C ATOM 186 O CYS A 14 17.092 19.284 22.228 1.00 0.00 O ATOM 187 CB CYS A 14 20.035 20.408 21.515 1.00 0.00 C ATOM 188 SG CYS A 14 21.578 20.778 22.382 1.00 0.00 S ATOM 0 H CYS A 14 21.018 18.411 20.604 1.00 0.00 H new ATOM 0 HA CYS A 14 19.470 18.873 22.927 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.209 20.469 20.441 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.298 21.172 21.763 1.00 0.00 H new ATOM 193 N ARG A 15 17.679 18.288 20.302 1.00 0.00 N ATOM 194 CA ARG A 15 16.321 17.958 19.858 1.00 0.00 C ATOM 195 C ARG A 15 15.565 17.083 20.873 1.00 0.00 C ATOM 196 O ARG A 15 14.339 17.161 20.951 1.00 0.00 O ATOM 197 CB ARG A 15 16.439 17.293 18.472 1.00 0.00 C ATOM 198 CG ARG A 15 15.178 17.451 17.620 1.00 0.00 C ATOM 199 CD ARG A 15 14.959 18.916 17.199 1.00 0.00 C ATOM 200 NE ARG A 15 13.682 19.440 17.725 1.00 0.00 N ATOM 201 CZ ARG A 15 13.367 20.685 18.038 1.00 0.00 C ATOM 202 NH1 ARG A 15 14.141 21.704 17.836 1.00 0.00 N ATOM 203 NH2 ARG A 15 12.217 20.966 18.570 1.00 0.00 N ATOM 0 H ARG A 15 18.397 17.991 19.641 1.00 0.00 H new ATOM 0 HA ARG A 15 15.722 18.866 19.784 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.286 17.725 17.940 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.652 16.232 18.602 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.257 16.824 16.732 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.312 17.100 18.181 1.00 0.00 H new ATOM 0 HD2 ARG A 15 15.784 19.529 17.563 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.964 18.989 16.111 1.00 0.00 H new ATOM 0 HE ARG A 15 12.945 18.749 17.865 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.058 21.571 17.410 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.833 22.639 18.103 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.544 20.222 18.751 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.987 21.931 18.807 1.00 0.00 H new ATOM 217 N SER A 16 16.287 16.365 21.740 1.00 0.00 N ATOM 218 CA SER A 16 15.734 15.562 22.841 1.00 0.00 C ATOM 219 C SER A 16 15.096 16.391 23.967 1.00 0.00 C ATOM 220 O SER A 16 14.266 15.853 24.702 1.00 0.00 O ATOM 221 CB SER A 16 16.807 14.650 23.450 1.00 0.00 C ATOM 222 OG SER A 16 17.111 13.553 22.603 1.00 0.00 O ATOM 0 H SER A 16 17.305 16.324 21.695 1.00 0.00 H new ATOM 0 HA SER A 16 14.940 14.972 22.383 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.713 15.228 23.635 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.463 14.279 24.415 1.00 0.00 H new ATOM 0 HG SER A 16 17.799 12.996 23.023 1.00 0.00 H new ATOM 228 N LEU A 17 15.412 17.689 24.108 1.00 0.00 N ATOM 229 CA LEU A 17 14.661 18.612 24.962 1.00 0.00 C ATOM 230 C LEU A 17 13.646 19.447 24.155 1.00 0.00 C ATOM 231 O LEU A 17 12.882 20.230 24.712 1.00 0.00 O ATOM 232 CB LEU A 17 15.507 19.380 25.991 1.00 0.00 C ATOM 233 CG LEU A 17 16.997 19.540 25.739 1.00 0.00 C ATOM 234 CD1 LEU A 17 17.604 20.468 26.800 1.00 0.00 C ATOM 235 CD2 LEU A 17 17.817 18.277 25.699 1.00 0.00 C ATOM 0 H LEU A 17 16.200 18.125 23.629 1.00 0.00 H new ATOM 0 HA LEU A 17 14.051 17.993 25.620 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.080 20.378 26.091 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.386 18.884 26.954 1.00 0.00 H new ATOM 0 HG LEU A 17 17.046 19.952 24.731 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.673 20.581 26.616 1.00 0.00 H new ATOM 0 HD12 LEU A 17 17.122 21.444 26.748 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.449 20.039 27.790 1.00 0.00 H new ATOM 0 HD21 LEU A 17 18.861 18.527 25.512 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.733 17.758 26.654 1.00 0.00 H new ATOM 0 HD23 LEU A 17 17.451 17.630 24.902 1.00 0.00 H new ATOM 247 N GLY A 18 13.644 19.285 22.826 1.00 0.00 N ATOM 248 CA GLY A 18 13.039 20.205 21.861 1.00 0.00 C ATOM 249 C GLY A 18 13.887 21.456 21.612 1.00 0.00 C ATOM 250 O GLY A 18 13.334 22.511 21.317 1.00 0.00 O ATOM 0 H GLY A 18 14.081 18.479 22.379 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.886 19.683 20.917 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.055 20.506 22.222 1.00 0.00 H new ATOM 254 N LEU A 19 15.206 21.388 21.815 1.00 0.00 N ATOM 255 CA LEU A 19 16.121 22.528 21.682 1.00 0.00 C ATOM 256 C LEU A 19 16.948 22.463 20.389 1.00 0.00 C ATOM 257 O LEU A 19 16.949 21.478 19.652 1.00 0.00 O ATOM 258 CB LEU A 19 17.066 22.611 22.890 1.00 0.00 C ATOM 259 CG LEU A 19 16.507 22.775 24.306 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.059 23.883 25.198 1.00 0.00 C ATOM 261 CD2 LEU A 19 14.983 22.883 24.437 1.00 0.00 C ATOM 0 H LEU A 19 15.677 20.524 22.081 1.00 0.00 H new ATOM 0 HA LEU A 19 15.501 23.423 21.641 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.672 21.705 22.887 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.742 23.447 22.712 1.00 0.00 H new ATOM 0 HG LEU A 19 16.879 21.814 24.661 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.554 23.858 26.164 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.129 23.734 25.344 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.889 24.850 24.725 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.715 22.995 25.488 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.630 23.750 23.878 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.519 21.981 24.039 1.00 0.00 H new ATOM 273 N LEU A 20 17.727 23.523 20.195 1.00 0.00 N ATOM 274 CA LEU A 20 18.718 23.699 19.133 1.00 0.00 C ATOM 275 C LEU A 20 20.133 23.695 19.720 1.00 0.00 C ATOM 276 O LEU A 20 20.366 24.338 20.741 1.00 0.00 O ATOM 277 CB LEU A 20 18.433 25.031 18.425 1.00 0.00 C ATOM 278 CG LEU A 20 19.176 25.215 17.096 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.560 24.329 16.015 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.071 26.664 16.626 1.00 0.00 C ATOM 0 H LEU A 20 17.682 24.334 20.813 1.00 0.00 H new ATOM 0 HA LEU A 20 18.651 22.878 18.419 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.361 25.109 18.242 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.702 25.849 19.094 1.00 0.00 H new ATOM 0 HG LEU A 20 20.219 24.944 17.258 1.00 0.00 H new ATOM 0 HD11 LEU A 20 19.098 24.471 15.078 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.628 23.284 16.318 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.513 24.599 15.876 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.603 26.780 15.682 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.022 26.926 16.486 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.513 27.322 17.374 1.00 0.00 H new ATOM 292 N GLY A 21 21.071 22.998 19.078 1.00 0.00 N ATOM 293 CA GLY A 21 22.455 22.879 19.546 1.00 0.00 C ATOM 294 C GLY A 21 23.370 23.995 19.035 1.00 0.00 C ATOM 295 O GLY A 21 23.453 24.214 17.827 1.00 0.00 O ATOM 0 H GLY A 21 20.891 22.494 18.209 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.463 22.884 20.636 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.856 21.917 19.228 1.00 0.00 H new ATOM 299 N LYS A 22 24.081 24.654 19.955 1.00 0.00 N ATOM 300 CA LYS A 22 25.137 25.665 19.709 1.00 0.00 C ATOM 301 C LYS A 22 26.391 25.434 20.549 1.00 0.00 C ATOM 302 O LYS A 22 26.317 25.299 21.772 1.00 0.00 O ATOM 303 CB LYS A 22 24.662 27.084 20.072 1.00 0.00 C ATOM 304 CG LYS A 22 23.431 27.584 19.333 1.00 0.00 C ATOM 305 CD LYS A 22 23.637 27.713 17.827 1.00 0.00 C ATOM 306 CE LYS A 22 22.389 28.355 17.213 1.00 0.00 C ATOM 307 NZ LYS A 22 22.413 28.272 15.738 1.00 0.00 N ATOM 0 H LYS A 22 23.933 24.494 20.951 1.00 0.00 H new ATOM 0 HA LYS A 22 25.360 25.566 18.647 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.456 27.114 21.142 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.481 27.779 19.885 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.602 26.902 19.521 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.144 28.555 19.737 1.00 0.00 H new ATOM 0 HD2 LYS A 22 24.517 28.321 17.617 1.00 0.00 H new ATOM 0 HD3 LYS A 22 23.814 26.733 17.385 1.00 0.00 H new ATOM 0 HE2 LYS A 22 21.497 27.857 17.593 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.326 29.399 17.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 21.555 28.715 15.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 23.252 28.768 15.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 22.449 27.274 15.447 1.00 0.00 H new ATOM 321 N CYS A 23 27.544 25.484 19.896 1.00 0.00 N ATOM 322 CA CYS A 23 28.867 25.308 20.525 1.00 0.00 C ATOM 323 C CYS A 23 29.582 26.645 20.797 1.00 0.00 C ATOM 324 O CYS A 23 29.795 27.431 19.871 1.00 0.00 O ATOM 325 CB CYS A 23 29.752 24.353 19.703 1.00 0.00 C ATOM 326 SG CYS A 23 31.435 24.152 20.361 1.00 0.00 S ATOM 0 H CYS A 23 27.598 25.651 18.891 1.00 0.00 H new ATOM 0 HA CYS A 23 28.690 24.852 21.499 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.271 23.376 19.659 1.00 0.00 H new ATOM 0 HB3 CYS A 23 29.815 24.723 18.680 1.00 0.00 H new ATOM 0 HG CYS A 23 32.101 23.331 19.605 1.00 0.00 H new ATOM 331 N ILE A 24 29.984 26.865 22.056 1.00 0.00 N ATOM 332 CA ILE A 24 30.792 28.006 22.530 1.00 0.00 C ATOM 333 C ILE A 24 31.797 27.528 23.591 1.00 0.00 C ATOM 334 O ILE A 24 31.432 26.822 24.537 1.00 0.00 O ATOM 335 CB ILE A 24 29.893 29.134 23.102 1.00 0.00 C ATOM 336 CG1 ILE A 24 28.893 29.719 22.078 1.00 0.00 C ATOM 337 CG2 ILE A 24 30.728 30.272 23.718 1.00 0.00 C ATOM 338 CD1 ILE A 24 29.503 30.549 20.938 1.00 0.00 C ATOM 0 H ILE A 24 29.745 26.223 22.812 1.00 0.00 H new ATOM 0 HA ILE A 24 31.337 28.417 21.680 1.00 0.00 H new ATOM 0 HB ILE A 24 29.305 28.651 23.883 1.00 0.00 H new ATOM 0 HG12 ILE A 24 28.329 28.896 21.640 1.00 0.00 H new ATOM 0 HG13 ILE A 24 28.179 30.344 22.614 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.062 31.042 24.107 1.00 0.00 H new ATOM 0 HG22 ILE A 24 31.339 29.877 24.529 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.374 30.704 22.954 1.00 0.00 H new ATOM 0 HD11 ILE A 24 28.709 30.907 20.283 1.00 0.00 H new ATOM 0 HD12 ILE A 24 30.041 31.400 21.355 1.00 0.00 H new ATOM 0 HD13 ILE A 24 30.193 29.929 20.366 1.00 0.00 H new ATOM 350 N GLY A 25 33.068 27.912 23.457 1.00 0.00 N ATOM 351 CA GLY A 25 34.154 27.437 24.317 1.00 0.00 C ATOM 352 C GLY A 25 34.512 25.964 24.071 1.00 0.00 C ATOM 353 O GLY A 25 34.947 25.274 24.993 1.00 0.00 O ATOM 0 H GLY A 25 33.376 28.569 22.740 1.00 0.00 H new ATOM 0 HA2 GLY A 25 35.038 28.053 24.151 1.00 0.00 H new ATOM 0 HA3 GLY A 25 33.867 27.566 25.361 1.00 0.00 H new ATOM 357 N GLU A 26 34.270 25.463 22.856 1.00 0.00 N ATOM 358 CA GLU A 26 34.404 24.049 22.458 1.00 0.00 C ATOM 359 C GLU A 26 33.593 23.067 23.336 1.00 0.00 C ATOM 360 O GLU A 26 33.938 21.892 23.495 1.00 0.00 O ATOM 361 CB GLU A 26 35.875 23.662 22.260 1.00 0.00 C ATOM 362 CG GLU A 26 36.560 24.533 21.202 1.00 0.00 C ATOM 363 CD GLU A 26 38.029 24.148 21.086 1.00 0.00 C ATOM 364 OE1 GLU A 26 38.354 23.149 20.401 1.00 0.00 O ATOM 365 OE2 GLU A 26 38.888 24.799 21.727 1.00 0.00 O ATOM 0 H GLU A 26 33.961 26.055 22.085 1.00 0.00 H new ATOM 0 HA GLU A 26 33.930 23.950 21.481 1.00 0.00 H new ATOM 0 HB2 GLU A 26 36.406 23.758 23.207 1.00 0.00 H new ATOM 0 HB3 GLU A 26 35.938 22.615 21.964 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.065 24.408 20.239 1.00 0.00 H new ATOM 0 HG3 GLU A 26 36.471 25.585 21.471 1.00 0.00 H new ATOM 372 N GLU A 27 32.477 23.555 23.879 1.00 0.00 N ATOM 373 CA GLU A 27 31.435 22.829 24.604 1.00 0.00 C ATOM 374 C GLU A 27 30.062 23.285 24.087 1.00 0.00 C ATOM 375 O GLU A 27 29.920 24.416 23.615 1.00 0.00 O ATOM 376 CB GLU A 27 31.557 23.118 26.104 1.00 0.00 C ATOM 377 CG GLU A 27 32.746 22.426 26.782 1.00 0.00 C ATOM 378 CD GLU A 27 32.462 20.959 27.135 1.00 0.00 C ATOM 379 OE1 GLU A 27 32.349 20.105 26.217 1.00 0.00 O ATOM 380 OE2 GLU A 27 32.399 20.652 28.351 1.00 0.00 O ATOM 0 H GLU A 27 32.262 24.550 23.818 1.00 0.00 H new ATOM 0 HA GLU A 27 31.546 21.757 24.444 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.646 24.195 26.249 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.638 22.805 26.599 1.00 0.00 H new ATOM 0 HG2 GLU A 27 33.612 22.474 26.122 1.00 0.00 H new ATOM 0 HG3 GLU A 27 33.006 22.969 27.690 1.00 0.00 H new ATOM 387 N CYS A 28 29.045 22.421 24.157 1.00 0.00 N ATOM 388 CA CYS A 28 27.753 22.668 23.509 1.00 0.00 C ATOM 389 C CYS A 28 26.569 22.812 24.478 1.00 0.00 C ATOM 390 O CYS A 28 26.468 22.125 25.499 1.00 0.00 O ATOM 391 CB CYS A 28 27.499 21.623 22.420 1.00 0.00 C ATOM 392 SG CYS A 28 26.290 22.194 21.203 1.00 0.00 S ATOM 0 H CYS A 28 29.093 21.536 24.661 1.00 0.00 H new ATOM 0 HA CYS A 28 27.825 23.650 23.041 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.437 21.388 21.917 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.144 20.700 22.879 1.00 0.00 H new ATOM 397 N LYS A 29 25.657 23.726 24.130 1.00 0.00 N ATOM 398 CA LYS A 29 24.425 24.054 24.855 1.00 0.00 C ATOM 399 C LYS A 29 23.199 23.929 23.945 1.00 0.00 C ATOM 400 O LYS A 29 23.293 24.127 22.732 1.00 0.00 O ATOM 401 CB LYS A 29 24.524 25.486 25.404 1.00 0.00 C ATOM 402 CG LYS A 29 25.744 25.785 26.291 1.00 0.00 C ATOM 403 CD LYS A 29 25.774 25.006 27.609 1.00 0.00 C ATOM 404 CE LYS A 29 27.013 25.358 28.443 1.00 0.00 C ATOM 405 NZ LYS A 29 28.274 24.863 27.846 1.00 0.00 N ATOM 0 H LYS A 29 25.765 24.289 23.286 1.00 0.00 H new ATOM 0 HA LYS A 29 24.308 23.349 25.678 1.00 0.00 H new ATOM 0 HB2 LYS A 29 24.534 26.177 24.561 1.00 0.00 H new ATOM 0 HB3 LYS A 29 23.622 25.697 25.978 1.00 0.00 H new ATOM 0 HG2 LYS A 29 26.650 25.560 25.729 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.764 26.852 26.513 1.00 0.00 H new ATOM 0 HD2 LYS A 29 24.874 25.225 28.183 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.766 23.936 27.401 1.00 0.00 H new ATOM 0 HE2 LYS A 29 27.072 26.440 28.556 1.00 0.00 H new ATOM 0 HE3 LYS A 29 26.902 24.938 29.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 29.064 25.056 28.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 28.202 23.838 27.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 28.443 25.346 26.941 1.00 0.00 H new ATOM 419 N CYS A 30 22.041 23.659 24.539 1.00 0.00 N ATOM 420 CA CYS A 30 20.745 23.601 23.925 1.00 0.00 C ATOM 421 C CYS A 30 20.029 24.925 24.231 1.00 0.00 C ATOM 422 O CYS A 30 19.982 25.343 25.394 1.00 0.00 O ATOM 423 CB CYS A 30 20.110 22.352 24.529 1.00 0.00 C ATOM 424 SG CYS A 30 21.032 20.798 24.345 1.00 0.00 S ATOM 0 H CYS A 30 21.995 23.462 25.539 1.00 0.00 H new ATOM 0 HA CYS A 30 20.723 23.512 22.839 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.953 22.531 25.593 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.126 22.219 24.079 1.00 0.00 H new ATOM 429 N VAL A 31 19.451 25.575 23.220 1.00 0.00 N ATOM 430 CA VAL A 31 18.582 26.761 23.376 1.00 0.00 C ATOM 431 C VAL A 31 17.184 26.512 22.781 1.00 0.00 C ATOM 432 O VAL A 31 17.071 25.742 21.825 1.00 0.00 O ATOM 433 CB VAL A 31 19.209 28.041 22.810 1.00 0.00 C ATOM 434 CG1 VAL A 31 20.455 28.448 23.604 1.00 0.00 C ATOM 435 CG2 VAL A 31 19.577 27.911 21.327 1.00 0.00 C ATOM 0 H VAL A 31 19.571 25.293 22.247 1.00 0.00 H new ATOM 0 HA VAL A 31 18.472 26.922 24.448 1.00 0.00 H new ATOM 0 HB VAL A 31 18.447 28.815 22.905 1.00 0.00 H new ATOM 0 HG11 VAL A 31 20.876 29.359 23.178 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.182 28.626 24.644 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.195 27.649 23.555 1.00 0.00 H new ATOM 0 HG21 VAL A 31 20.017 28.845 20.978 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.296 27.102 21.200 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.680 27.693 20.747 1.00 0.00 H new ATOM 445 N PRO A 32 16.099 27.053 23.367 1.00 0.00 N ATOM 446 CA PRO A 32 14.758 26.519 23.150 1.00 0.00 C ATOM 447 C PRO A 32 14.172 26.783 21.762 1.00 0.00 C ATOM 448 O PRO A 32 13.900 27.927 21.382 1.00 0.00 O ATOM 449 CB PRO A 32 13.881 27.015 24.301 1.00 0.00 C ATOM 450 CG PRO A 32 14.654 28.206 24.865 1.00 0.00 C ATOM 451 CD PRO A 32 16.110 27.829 24.591 1.00 0.00 C ATOM 0 HA PRO A 32 14.806 25.430 23.158 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.892 27.310 23.951 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.735 26.241 25.054 1.00 0.00 H new ATOM 0 HG2 PRO A 32 14.378 29.137 24.371 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.466 28.342 25.930 1.00 0.00 H new ATOM 0 HD2 PRO A 32 16.730 28.719 24.483 1.00 0.00 H new ATOM 0 HD3 PRO A 32 16.525 27.250 25.416 1.00 0.00 H new ATOM 459 N TYR A 33 13.964 25.684 21.034 1.00 0.00 N ATOM 460 CA TYR A 33 13.467 25.645 19.642 1.00 0.00 C ATOM 461 C TYR A 33 12.326 24.631 19.455 1.00 0.00 C ATOM 462 O TYR A 33 11.311 24.763 20.178 1.00 0.00 O ATOM 463 CB TYR A 33 14.665 25.465 18.690 1.00 0.00 C ATOM 464 CG TYR A 33 15.223 26.768 18.138 1.00 0.00 C ATOM 465 CD1 TYR A 33 16.131 27.540 18.890 1.00 0.00 C ATOM 466 CD2 TYR A 33 14.855 27.190 16.846 1.00 0.00 C ATOM 467 CE1 TYR A 33 16.708 28.702 18.337 1.00 0.00 C ATOM 468 CE2 TYR A 33 15.418 28.354 16.292 1.00 0.00 C ATOM 469 CZ TYR A 33 16.361 29.102 17.027 1.00 0.00 C ATOM 470 OH TYR A 33 16.964 30.168 16.439 1.00 0.00 O ATOM 471 OXT TYR A 33 12.388 23.761 18.555 1.00 0.00 O ATOM 0 H TYR A 33 14.143 24.752 21.408 1.00 0.00 H new ATOM 0 HA TYR A 33 12.996 26.594 19.386 1.00 0.00 H new ATOM 0 HB2 TYR A 33 15.459 24.938 19.219 1.00 0.00 H new ATOM 0 HB3 TYR A 33 14.361 24.831 17.857 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.386 27.240 19.896 1.00 0.00 H new ATOM 0 HD2 TYR A 33 14.137 26.617 16.278 1.00 0.00 H new ATOM 0 HE1 TYR A 33 17.412 29.284 18.913 1.00 0.00 H new ATOM 0 HE2 TYR A 33 15.128 28.675 15.303 1.00 0.00 H new ATOM 0 HH TYR A 33 16.600 30.294 15.538 1.00 0.00 H new