USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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 5 MET CE :methyl -168:sc= 0 (180deg=-0.152) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot -172:sc= 1.18 USER MOD Single : A 19 GLN : amide:sc= 1.11 K(o=1.1,f=-0.4) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -167:sc= 0.962 (180deg=0.527) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0.14) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N MET A 5 27.644 22.015 30.793 1.00 0.00 N ATOM 39 CA MET A 5 28.777 22.351 29.929 1.00 0.00 C ATOM 40 C MET A 5 28.322 22.585 28.475 1.00 0.00 C ATOM 41 O MET A 5 27.449 21.852 27.998 1.00 0.00 O ATOM 42 CB MET A 5 29.804 21.211 29.976 1.00 0.00 C ATOM 43 CG MET A 5 30.343 20.936 31.385 1.00 0.00 C ATOM 44 SD MET A 5 31.396 19.466 31.501 1.00 0.00 S ATOM 45 CE MET A 5 30.168 18.143 31.294 1.00 0.00 C ATOM 0 HA MET A 5 29.228 23.275 30.292 1.00 0.00 H new ATOM 0 HB2 MET A 5 29.345 20.302 29.586 1.00 0.00 H new ATOM 0 HB3 MET A 5 30.637 21.455 29.317 1.00 0.00 H new ATOM 0 HG2 MET A 5 30.911 21.804 31.721 1.00 0.00 H new ATOM 0 HG3 MET A 5 29.501 20.822 32.068 1.00 0.00 H new ATOM 0 HE1 MET A 5 30.619 17.185 31.552 1.00 0.00 H new ATOM 0 HE2 MET A 5 29.317 18.331 31.948 1.00 0.00 H new ATOM 0 HE3 MET A 5 29.831 18.118 30.258 1.00 0.00 H new ATOM 55 N PRO A 6 28.932 23.510 27.707 1.00 0.00 N ATOM 56 CA PRO A 6 28.503 23.791 26.333 1.00 0.00 C ATOM 57 C PRO A 6 28.548 22.582 25.378 1.00 0.00 C ATOM 58 O PRO A 6 27.688 22.460 24.503 1.00 0.00 O ATOM 59 CB PRO A 6 29.391 24.946 25.852 1.00 0.00 C ATOM 60 CG PRO A 6 29.935 25.594 27.121 1.00 0.00 C ATOM 61 CD PRO A 6 29.935 24.469 28.148 1.00 0.00 C ATOM 0 HA PRO A 6 27.445 24.053 26.329 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.200 24.582 25.219 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.820 25.661 25.260 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.938 25.991 26.966 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.309 26.426 27.443 1.00 0.00 H new ATOM 0 HD2 PRO A 6 30.918 24.002 28.212 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.698 24.850 29.141 1.00 0.00 H new ATOM 69 N GLU A 7 29.487 21.647 25.570 1.00 0.00 N ATOM 70 CA GLU A 7 29.616 20.397 24.824 1.00 0.00 C ATOM 71 C GLU A 7 28.522 19.351 25.124 1.00 0.00 C ATOM 72 O GLU A 7 28.275 18.450 24.320 1.00 0.00 O ATOM 73 CB GLU A 7 31.010 19.848 25.151 1.00 0.00 C ATOM 74 CG GLU A 7 31.180 19.327 26.588 1.00 0.00 C ATOM 75 CD GLU A 7 32.633 18.920 26.842 1.00 0.00 C ATOM 76 OE1 GLU A 7 33.487 19.829 26.951 1.00 0.00 O ATOM 77 OE2 GLU A 7 32.937 17.702 26.914 1.00 0.00 O ATOM 0 H GLU A 7 30.209 21.750 26.283 1.00 0.00 H new ATOM 0 HA GLU A 7 29.487 20.606 23.762 1.00 0.00 H new ATOM 0 HB2 GLU A 7 31.238 19.039 24.457 1.00 0.00 H new ATOM 0 HB3 GLU A 7 31.744 20.634 24.976 1.00 0.00 H new ATOM 0 HG2 GLU A 7 30.883 20.098 27.298 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.523 18.473 26.752 1.00 0.00 H new ATOM 84 N TYR A 8 27.855 19.474 26.272 1.00 0.00 N ATOM 85 CA TYR A 8 26.646 18.746 26.643 1.00 0.00 C ATOM 86 C TYR A 8 25.406 19.465 26.098 1.00 0.00 C ATOM 87 O TYR A 8 24.590 18.842 25.422 1.00 0.00 O ATOM 88 CB TYR A 8 26.658 18.596 28.174 1.00 0.00 C ATOM 89 CG TYR A 8 25.319 18.389 28.863 1.00 0.00 C ATOM 90 CD1 TYR A 8 24.702 17.123 28.882 1.00 0.00 C ATOM 91 CD2 TYR A 8 24.736 19.465 29.559 1.00 0.00 C ATOM 92 CE1 TYR A 8 23.519 16.930 29.624 1.00 0.00 C ATOM 93 CE2 TYR A 8 23.559 19.272 30.306 1.00 0.00 C ATOM 94 CZ TYR A 8 22.950 18.001 30.351 1.00 0.00 C ATOM 95 OH TYR A 8 21.852 17.798 31.127 1.00 0.00 O ATOM 0 H TYR A 8 28.160 20.116 27.003 1.00 0.00 H new ATOM 0 HA TYR A 8 26.614 17.750 26.202 1.00 0.00 H new ATOM 0 HB2 TYR A 8 27.301 17.753 28.426 1.00 0.00 H new ATOM 0 HB3 TYR A 8 27.121 19.487 28.597 1.00 0.00 H new ATOM 0 HD1 TYR A 8 25.134 16.302 28.329 1.00 0.00 H new ATOM 0 HD2 TYR A 8 25.194 20.442 29.520 1.00 0.00 H new ATOM 0 HE1 TYR A 8 23.045 15.960 29.637 1.00 0.00 H new ATOM 0 HE2 TYR A 8 23.121 20.099 30.846 1.00 0.00 H new ATOM 0 HH TYR A 8 21.595 18.640 31.556 1.00 0.00 H new ATOM 105 N CYS A 9 25.318 20.789 26.265 1.00 0.00 N ATOM 106 CA CYS A 9 24.173 21.589 25.822 1.00 0.00 C ATOM 107 C CYS A 9 23.931 21.504 24.300 1.00 0.00 C ATOM 108 O CYS A 9 22.821 21.191 23.872 1.00 0.00 O ATOM 109 CB CYS A 9 24.382 23.034 26.284 1.00 0.00 C ATOM 110 SG CYS A 9 24.501 23.272 28.080 1.00 0.00 S ATOM 0 H CYS A 9 26.048 21.340 26.716 1.00 0.00 H new ATOM 0 HA CYS A 9 23.269 21.182 26.276 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.293 23.416 25.823 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.557 23.640 25.909 1.00 0.00 H new ATOM 115 N ALA A 10 24.970 21.690 23.476 1.00 0.00 N ATOM 116 CA ALA A 10 24.891 21.494 22.023 1.00 0.00 C ATOM 117 C ALA A 10 24.941 20.011 21.588 1.00 0.00 C ATOM 118 O ALA A 10 24.654 19.682 20.434 1.00 0.00 O ATOM 119 CB ALA A 10 25.997 22.332 21.376 1.00 0.00 C ATOM 0 H ALA A 10 25.892 21.982 23.800 1.00 0.00 H new ATOM 0 HA ALA A 10 23.913 21.830 21.678 1.00 0.00 H new ATOM 0 HB1 ALA A 10 25.963 22.206 20.294 1.00 0.00 H new ATOM 0 HB2 ALA A 10 25.849 23.383 21.624 1.00 0.00 H new ATOM 0 HB3 ALA A 10 26.967 22.004 21.749 1.00 0.00 H new ATOM 125 N GLY A 11 25.255 19.104 22.520 1.00 0.00 N ATOM 126 CA GLY A 11 25.184 17.653 22.333 1.00 0.00 C ATOM 127 C GLY A 11 23.760 17.101 22.438 1.00 0.00 C ATOM 128 O GLY A 11 23.438 16.142 21.742 1.00 0.00 O ATOM 0 H GLY A 11 25.575 19.369 23.452 1.00 0.00 H new ATOM 0 HA2 GLY A 11 25.594 17.398 21.356 1.00 0.00 H new ATOM 0 HA3 GLY A 11 25.812 17.166 23.079 1.00 0.00 H new ATOM 132 N GLN A 12 22.904 17.691 23.282 1.00 0.00 N ATOM 133 CA GLN A 12 21.503 17.272 23.459 1.00 0.00 C ATOM 134 C GLN A 12 20.477 18.102 22.666 1.00 0.00 C ATOM 135 O GLN A 12 19.349 17.646 22.476 1.00 0.00 O ATOM 136 CB GLN A 12 21.149 17.223 24.956 1.00 0.00 C ATOM 137 CG GLN A 12 21.113 18.585 25.674 1.00 0.00 C ATOM 138 CD GLN A 12 20.647 18.505 27.128 1.00 0.00 C ATOM 139 OE1 GLN A 12 20.421 17.447 27.702 1.00 0.00 O ATOM 140 NE2 GLN A 12 20.456 19.636 27.772 1.00 0.00 N ATOM 0 H GLN A 12 23.166 18.483 23.869 1.00 0.00 H new ATOM 0 HA GLN A 12 21.434 16.271 23.032 1.00 0.00 H new ATOM 0 HB2 GLN A 12 20.174 16.748 25.065 1.00 0.00 H new ATOM 0 HB3 GLN A 12 21.873 16.584 25.462 1.00 0.00 H new ATOM 0 HG2 GLN A 12 22.109 19.026 25.645 1.00 0.00 H new ATOM 0 HG3 GLN A 12 20.451 19.256 25.127 1.00 0.00 H new ATOM 0 HE21 GLN A 12 20.640 20.525 27.307 1.00 0.00 H new ATOM 0 HE22 GLN A 12 20.124 19.624 28.736 1.00 0.00 H new ATOM 149 N CYS A 13 20.837 19.314 22.235 1.00 0.00 N ATOM 150 CA CYS A 13 19.939 20.252 21.548 1.00 0.00 C ATOM 151 C CYS A 13 20.551 20.822 20.259 1.00 0.00 C ATOM 152 O CYS A 13 21.750 21.110 20.197 1.00 0.00 O ATOM 153 CB CYS A 13 19.552 21.372 22.530 1.00 0.00 C ATOM 154 SG CYS A 13 18.480 20.794 23.872 1.00 0.00 S ATOM 0 H CYS A 13 21.781 19.680 22.356 1.00 0.00 H new ATOM 0 HA CYS A 13 19.047 19.710 21.234 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.458 21.804 22.956 1.00 0.00 H new ATOM 0 HB3 CYS A 13 19.045 22.168 21.984 1.00 0.00 H new ATOM 159 N ARG A 14 19.703 21.048 19.252 1.00 0.00 N ATOM 160 CA ARG A 14 19.976 21.770 17.999 1.00 0.00 C ATOM 161 C ARG A 14 19.453 23.205 18.081 1.00 0.00 C ATOM 162 O ARG A 14 18.600 23.510 18.915 1.00 0.00 O ATOM 163 CB ARG A 14 19.298 21.044 16.822 1.00 0.00 C ATOM 164 CG ARG A 14 19.707 19.581 16.601 1.00 0.00 C ATOM 165 CD ARG A 14 21.204 19.373 16.312 1.00 0.00 C ATOM 166 NE ARG A 14 21.987 19.077 17.526 1.00 0.00 N ATOM 167 CZ ARG A 14 22.060 17.912 18.147 1.00 0.00 C ATOM 168 NH1 ARG A 14 21.374 16.872 17.780 1.00 0.00 N ATOM 169 NH2 ARG A 14 22.854 17.746 19.164 1.00 0.00 N ATOM 0 H ARG A 14 18.741 20.710 19.290 1.00 0.00 H new ATOM 0 HA ARG A 14 21.054 21.797 17.842 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.219 21.079 16.974 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.509 21.600 15.909 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.437 19.004 17.486 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.130 19.177 15.769 1.00 0.00 H new ATOM 0 HD2 ARG A 14 21.321 18.555 15.602 1.00 0.00 H new ATOM 0 HD3 ARG A 14 21.605 20.268 15.836 1.00 0.00 H new ATOM 0 HE ARG A 14 22.525 19.846 17.926 1.00 0.00 H new ATOM 0 HH11 ARG A 14 20.744 16.933 16.980 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.465 15.994 18.292 1.00 0.00 H new ATOM 0 HH21 ARG A 14 23.431 18.520 19.492 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.900 16.841 19.633 1.00 0.00 H new ATOM 183 N GLY A 15 19.923 24.086 17.205 1.00 0.00 N ATOM 184 CA GLY A 15 19.528 25.502 17.193 1.00 0.00 C ATOM 185 C GLY A 15 20.512 26.381 17.969 1.00 0.00 C ATOM 186 O GLY A 15 21.716 26.128 17.906 1.00 0.00 O ATOM 0 H GLY A 15 20.593 23.843 16.476 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.465 25.852 16.163 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.533 25.604 17.625 1.00 0.00 H new ATOM 190 N LYS A 16 20.045 27.439 18.651 1.00 0.00 N ATOM 191 CA LYS A 16 20.942 28.456 19.233 1.00 0.00 C ATOM 192 C LYS A 16 20.519 28.969 20.612 1.00 0.00 C ATOM 193 O LYS A 16 21.307 28.877 21.555 1.00 0.00 O ATOM 194 CB LYS A 16 21.089 29.596 18.205 1.00 0.00 C ATOM 195 CG LYS A 16 22.374 30.414 18.383 1.00 0.00 C ATOM 196 CD LYS A 16 23.621 29.676 17.872 1.00 0.00 C ATOM 197 CE LYS A 16 24.869 30.518 18.149 1.00 0.00 C ATOM 198 NZ LYS A 16 26.037 30.015 17.391 1.00 0.00 N ATOM 0 H LYS A 16 19.053 27.614 18.814 1.00 0.00 H new ATOM 0 HA LYS A 16 21.906 27.986 19.429 1.00 0.00 H new ATOM 0 HB2 LYS A 16 21.072 29.174 17.200 1.00 0.00 H new ATOM 0 HB3 LYS A 16 20.229 30.261 18.286 1.00 0.00 H new ATOM 0 HG2 LYS A 16 22.274 31.361 17.852 1.00 0.00 H new ATOM 0 HG3 LYS A 16 22.505 30.653 19.438 1.00 0.00 H new ATOM 0 HD2 LYS A 16 23.708 28.707 18.363 1.00 0.00 H new ATOM 0 HD3 LYS A 16 23.530 29.485 16.803 1.00 0.00 H new ATOM 0 HE2 LYS A 16 24.677 31.556 17.878 1.00 0.00 H new ATOM 0 HE3 LYS A 16 25.091 30.502 19.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 26.867 30.606 17.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 26.233 29.032 17.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 25.832 30.053 16.372 1.00 0.00 H new ATOM 212 N VAL A 17 19.281 29.440 20.764 1.00 0.00 N ATOM 213 CA VAL A 17 18.722 29.881 22.059 1.00 0.00 C ATOM 214 C VAL A 17 18.482 28.677 22.976 1.00 0.00 C ATOM 215 O VAL A 17 18.680 28.766 24.187 1.00 0.00 O ATOM 216 CB VAL A 17 17.411 30.674 21.863 1.00 0.00 C ATOM 217 CG1 VAL A 17 16.979 31.360 23.163 1.00 0.00 C ATOM 218 CG2 VAL A 17 17.536 31.774 20.799 1.00 0.00 C ATOM 0 H VAL A 17 18.625 29.530 19.988 1.00 0.00 H new ATOM 0 HA VAL A 17 19.449 30.543 22.529 1.00 0.00 H new ATOM 0 HB VAL A 17 16.676 29.936 21.543 1.00 0.00 H new ATOM 0 HG11 VAL A 17 16.053 31.910 22.994 1.00 0.00 H new ATOM 0 HG12 VAL A 17 16.818 30.608 23.935 1.00 0.00 H new ATOM 0 HG13 VAL A 17 17.758 32.051 23.486 1.00 0.00 H new ATOM 0 HG21 VAL A 17 16.585 32.298 20.704 1.00 0.00 H new ATOM 0 HG22 VAL A 17 18.312 32.480 21.095 1.00 0.00 H new ATOM 0 HG23 VAL A 17 17.800 31.326 19.841 1.00 0.00 H new ATOM 228 N SER A 18 18.141 27.525 22.389 1.00 0.00 N ATOM 229 CA SER A 18 18.091 26.211 23.036 1.00 0.00 C ATOM 230 C SER A 18 19.415 25.863 23.723 1.00 0.00 C ATOM 231 O SER A 18 19.445 25.612 24.927 1.00 0.00 O ATOM 232 CB SER A 18 17.746 25.160 21.969 1.00 0.00 C ATOM 233 OG SER A 18 18.672 25.240 20.895 1.00 0.00 O ATOM 0 H SER A 18 17.880 27.482 21.404 1.00 0.00 H new ATOM 0 HA SER A 18 17.328 26.227 23.814 1.00 0.00 H new ATOM 0 HB2 SER A 18 17.770 24.162 22.408 1.00 0.00 H new ATOM 0 HB3 SER A 18 16.733 25.322 21.600 1.00 0.00 H new ATOM 0 HG SER A 18 18.375 24.660 20.163 1.00 0.00 H new ATOM 239 N GLN A 19 20.523 25.909 22.977 1.00 0.00 N ATOM 240 CA GLN A 19 21.867 25.647 23.474 1.00 0.00 C ATOM 241 C GLN A 19 22.293 26.668 24.545 1.00 0.00 C ATOM 242 O GLN A 19 22.853 26.297 25.575 1.00 0.00 O ATOM 243 CB GLN A 19 22.836 25.644 22.292 1.00 0.00 C ATOM 244 CG GLN A 19 22.443 24.556 21.289 1.00 0.00 C ATOM 245 CD GLN A 19 23.457 24.375 20.190 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.348 25.178 19.940 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.337 23.301 19.465 1.00 0.00 N ATOM 0 H GLN A 19 20.503 26.137 21.983 1.00 0.00 H new ATOM 0 HA GLN A 19 21.881 24.671 23.960 1.00 0.00 H new ATOM 0 HB2 GLN A 19 22.829 26.619 21.804 1.00 0.00 H new ATOM 0 HB3 GLN A 19 23.853 25.472 22.646 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.316 23.611 21.817 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.478 24.807 20.848 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.597 22.629 19.668 1.00 0.00 H new ATOM 0 HE22 GLN A 19 23.983 23.132 18.694 1.00 0.00 H new ATOM 256 N ASP A 20 21.991 27.954 24.335 1.00 0.00 N ATOM 257 CA ASP A 20 22.402 29.056 25.218 1.00 0.00 C ATOM 258 C ASP A 20 21.606 29.128 26.533 1.00 0.00 C ATOM 259 O ASP A 20 22.141 29.555 27.560 1.00 0.00 O ATOM 260 CB ASP A 20 22.278 30.363 24.427 1.00 0.00 C ATOM 261 CG ASP A 20 22.865 31.575 25.155 1.00 0.00 C ATOM 262 OD1 ASP A 20 24.044 31.536 25.571 1.00 0.00 O ATOM 263 OD2 ASP A 20 22.141 32.591 25.262 1.00 0.00 O ATOM 0 H ASP A 20 21.444 28.266 23.532 1.00 0.00 H new ATOM 0 HA ASP A 20 23.433 28.880 25.526 1.00 0.00 H new ATOM 0 HB2 ASP A 20 22.781 30.247 23.467 1.00 0.00 H new ATOM 0 HB3 ASP A 20 21.226 30.551 24.214 1.00 0.00 H new ATOM 268 N TYR A 21 20.346 28.675 26.569 1.00 0.00 N ATOM 269 CA TYR A 21 19.576 28.593 27.825 1.00 0.00 C ATOM 270 C TYR A 21 20.205 27.561 28.764 1.00 0.00 C ATOM 271 O TYR A 21 20.236 27.762 29.979 1.00 0.00 O ATOM 272 CB TYR A 21 18.091 28.296 27.558 1.00 0.00 C ATOM 273 CG TYR A 21 17.165 28.634 28.724 1.00 0.00 C ATOM 274 CD1 TYR A 21 17.005 29.986 29.076 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.450 27.639 29.444 1.00 0.00 C ATOM 276 CE1 TYR A 21 16.153 30.358 30.137 1.00 0.00 C ATOM 277 CE2 TYR A 21 15.594 28.012 30.499 1.00 0.00 C ATOM 278 CZ TYR A 21 15.445 29.374 30.848 1.00 0.00 C ATOM 279 OH TYR A 21 14.620 29.723 31.870 1.00 0.00 O ATOM 0 H TYR A 21 19.835 28.359 25.745 1.00 0.00 H new ATOM 0 HA TYR A 21 19.615 29.565 28.317 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.772 28.858 26.681 1.00 0.00 H new ATOM 0 HB3 TYR A 21 17.981 27.239 27.316 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.540 30.748 28.528 1.00 0.00 H new ATOM 0 HD2 TYR A 21 16.563 26.597 29.183 1.00 0.00 H new ATOM 0 HE1 TYR A 21 16.045 31.399 30.403 1.00 0.00 H new ATOM 0 HE2 TYR A 21 15.049 27.255 31.043 1.00 0.00 H new ATOM 0 HH TYR A 21 14.210 28.918 32.249 1.00 0.00 H new ATOM 289 N CYS A 22 20.834 26.521 28.209 1.00 0.00 N ATOM 290 CA CYS A 22 21.529 25.511 28.992 1.00 0.00 C ATOM 291 C CYS A 22 22.811 26.071 29.633 1.00 0.00 C ATOM 292 O CYS A 22 23.167 25.637 30.727 1.00 0.00 O ATOM 293 CB CYS A 22 21.721 24.300 28.074 1.00 0.00 C ATOM 294 SG CYS A 22 22.618 22.876 28.728 1.00 0.00 S ATOM 0 H CYS A 22 20.872 26.361 27.202 1.00 0.00 H new ATOM 0 HA CYS A 22 20.951 25.189 29.859 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.734 23.958 27.761 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.240 24.639 27.178 1.00 0.00 H new ATOM 299 N LEU A 23 23.419 27.116 29.051 1.00 0.00 N ATOM 300 CA LEU A 23 24.600 27.783 29.620 1.00 0.00 C ATOM 301 C LEU A 23 24.275 28.692 30.820 1.00 0.00 C ATOM 302 O LEU A 23 25.119 28.879 31.696 1.00 0.00 O ATOM 303 CB LEU A 23 25.320 28.618 28.537 1.00 0.00 C ATOM 304 CG LEU A 23 25.721 27.857 27.265 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.571 28.760 26.383 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.515 26.590 27.577 1.00 0.00 C ATOM 0 H LEU A 23 23.105 27.523 28.170 1.00 0.00 H new ATOM 0 HA LEU A 23 25.247 26.984 29.984 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.672 29.447 28.253 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.218 29.052 28.977 1.00 0.00 H new ATOM 0 HG LEU A 23 24.802 27.565 26.756 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.857 28.222 25.479 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.998 29.647 26.111 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.468 29.059 26.926 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.776 26.086 26.647 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.426 26.854 28.114 1.00 0.00 H new ATOM 0 HD23 LEU A 23 25.911 25.924 28.193 1.00 0.00 H new ATOM 318 N LYS A 24 23.067 29.272 30.872 1.00 0.00 N ATOM 319 CA LYS A 24 22.627 30.170 31.959 1.00 0.00 C ATOM 320 C LYS A 24 21.763 29.470 33.013 1.00 0.00 C ATOM 321 O LYS A 24 21.800 29.844 34.186 1.00 0.00 O ATOM 322 CB LYS A 24 21.880 31.399 31.396 1.00 0.00 C ATOM 323 CG LYS A 24 22.794 32.512 30.853 1.00 0.00 C ATOM 324 CD LYS A 24 23.331 32.334 29.427 1.00 0.00 C ATOM 325 CE LYS A 24 22.385 32.894 28.347 1.00 0.00 C ATOM 326 NZ LYS A 24 21.146 32.100 28.210 1.00 0.00 N ATOM 0 H LYS A 24 22.357 29.131 30.153 1.00 0.00 H new ATOM 0 HA LYS A 24 23.538 30.497 32.460 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.217 31.069 30.596 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.250 31.816 32.182 1.00 0.00 H new ATOM 0 HG2 LYS A 24 22.245 33.452 30.894 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.645 32.611 31.526 1.00 0.00 H new ATOM 0 HD2 LYS A 24 24.298 32.830 29.346 1.00 0.00 H new ATOM 0 HD3 LYS A 24 23.499 31.274 29.239 1.00 0.00 H new ATOM 0 HE2 LYS A 24 22.127 33.924 28.594 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.905 32.917 27.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.651 32.376 27.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.385 31.089 28.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.529 32.276 29.029 1.00 0.00 H new ATOM 340 N ASN A 25 20.973 28.484 32.586 1.00 0.00 N ATOM 341 CA ASN A 25 19.828 27.944 33.327 1.00 0.00 C ATOM 342 C ASN A 25 19.724 26.397 33.276 1.00 0.00 C ATOM 343 O ASN A 25 18.726 25.819 33.707 1.00 0.00 O ATOM 344 CB ASN A 25 18.559 28.641 32.790 1.00 0.00 C ATOM 345 CG ASN A 25 17.525 28.867 33.877 1.00 0.00 C ATOM 346 OD1 ASN A 25 16.833 27.964 34.332 1.00 0.00 O ATOM 347 ND2 ASN A 25 17.405 30.057 34.394 1.00 0.00 N ATOM 0 H ASN A 25 21.115 28.024 31.687 1.00 0.00 H new ATOM 0 HA ASN A 25 19.958 28.157 34.388 1.00 0.00 H new ATOM 0 HB2 ASN A 25 18.833 29.598 32.347 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.122 28.035 31.996 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.748 30.217 35.157 1.00 0.00 H new ATOM 0 HD22 ASN A 25 17.968 30.828 34.035 1.00 0.00 H new ATOM 354 N CYS A 26 20.755 25.699 32.773 1.00 0.00 N ATOM 355 CA CYS A 26 20.882 24.226 32.747 1.00 0.00 C ATOM 356 C CYS A 26 19.848 23.424 31.918 1.00 0.00 C ATOM 357 O CYS A 26 19.862 22.186 31.964 1.00 0.00 O ATOM 358 CB CYS A 26 21.023 23.711 34.186 1.00 0.00 C ATOM 359 SG CYS A 26 22.603 24.103 34.972 1.00 0.00 S ATOM 0 H CYS A 26 21.561 26.163 32.354 1.00 0.00 H new ATOM 0 HA CYS A 26 21.787 24.030 32.172 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.218 24.131 34.789 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.890 22.629 34.186 1.00 0.00 H new ATOM 0 HG CYS A 26 22.616 23.626 36.181 1.00 0.00 H new ATOM 364 N ARG A 27 18.974 24.077 31.137 1.00 0.00 N ATOM 365 CA ARG A 27 17.959 23.437 30.269 1.00 0.00 C ATOM 366 C ARG A 27 17.971 24.023 28.866 1.00 0.00 C ATOM 367 O ARG A 27 18.388 25.163 28.697 1.00 0.00 O ATOM 368 CB ARG A 27 16.535 23.620 30.835 1.00 0.00 C ATOM 369 CG ARG A 27 16.454 23.474 32.362 1.00 0.00 C ATOM 370 CD ARG A 27 15.012 23.268 32.814 1.00 0.00 C ATOM 371 NE ARG A 27 14.175 24.470 32.633 1.00 0.00 N ATOM 372 CZ ARG A 27 13.123 24.607 31.847 1.00 0.00 C ATOM 373 NH1 ARG A 27 12.710 23.626 31.101 1.00 0.00 N ATOM 374 NH2 ARG A 27 12.483 25.734 31.815 1.00 0.00 N ATOM 0 H ARG A 27 18.949 25.095 31.087 1.00 0.00 H new ATOM 0 HA ARG A 27 18.218 22.379 30.235 1.00 0.00 H new ATOM 0 HB2 ARG A 27 16.165 24.606 30.553 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.873 22.887 30.373 1.00 0.00 H new ATOM 0 HG2 ARG A 27 17.064 22.630 32.683 1.00 0.00 H new ATOM 0 HG3 ARG A 27 16.865 24.364 32.839 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.576 22.440 32.254 1.00 0.00 H new ATOM 0 HD3 ARG A 27 15.004 22.981 33.865 1.00 0.00 H new ATOM 0 HE ARG A 27 14.440 25.290 33.178 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.201 22.732 31.117 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.895 23.750 30.500 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.792 26.513 32.396 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.670 25.842 31.208 1.00 0.00 H new ATOM 388 N CYS A 28 17.431 23.311 27.882 1.00 0.00 N ATOM 389 CA CYS A 28 16.971 23.942 26.642 1.00 0.00 C ATOM 390 C CYS A 28 15.594 24.617 26.863 1.00 0.00 C ATOM 391 O CYS A 28 14.892 24.325 27.837 1.00 0.00 O ATOM 392 CB CYS A 28 17.050 22.937 25.498 1.00 0.00 C ATOM 393 SG CYS A 28 18.690 22.166 25.352 1.00 0.00 S ATOM 0 H CYS A 28 17.300 22.300 27.915 1.00 0.00 H new ATOM 0 HA CYS A 28 17.626 24.761 26.343 1.00 0.00 H new ATOM 0 HB2 CYS A 28 16.300 22.160 25.650 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.804 23.438 24.562 1.00 0.00 H new ATOM 398 N ILE A 29 15.236 25.572 26.009 1.00 0.00 N ATOM 399 CA ILE A 29 14.265 26.637 26.306 1.00 0.00 C ATOM 400 C ILE A 29 12.797 26.259 26.042 1.00 0.00 C ATOM 401 O ILE A 29 12.069 26.863 25.246 1.00 0.00 O ATOM 402 CB ILE A 29 14.744 27.972 25.710 1.00 0.00 C ATOM 403 CG1 ILE A 29 13.981 29.123 26.383 1.00 0.00 C ATOM 404 CG2 ILE A 29 14.718 28.026 24.173 1.00 0.00 C ATOM 405 CD1 ILE A 29 14.645 30.461 26.119 1.00 0.00 C ATOM 0 H ILE A 29 15.619 25.634 25.066 1.00 0.00 H new ATOM 0 HA ILE A 29 14.241 26.781 27.386 1.00 0.00 H new ATOM 0 HB ILE A 29 15.805 28.079 25.934 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.956 29.146 26.014 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.929 28.947 27.457 1.00 0.00 H new ATOM 0 HG21 ILE A 29 15.071 29.001 23.837 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.366 27.247 23.771 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.699 27.868 23.821 1.00 0.00 H new ATOM 0 HD11 ILE A 29 14.078 31.252 26.610 1.00 0.00 H new ATOM 0 HD12 ILE A 29 15.662 30.446 26.511 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.673 30.648 25.045 1.00 0.00 H new