USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 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= -0.012 K(o=-0.012,f=-1) USER MOD Single : A 13 SER OG : rot 92:sc= 1.33 USER MOD Single : A 16 SER OG : rot -62:sc= 1.31 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot -151:sc= 0.0347 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 20.757 16.943 27.360 1.00 0.00 N ATOM 62 CA ASN A 6 19.326 16.966 27.063 1.00 0.00 C ATOM 63 C ASN A 6 19.084 17.547 25.664 1.00 0.00 C ATOM 64 O ASN A 6 19.305 18.741 25.441 1.00 0.00 O ATOM 65 CB ASN A 6 18.615 17.776 28.164 1.00 0.00 C ATOM 66 CG ASN A 6 17.107 17.816 28.006 1.00 0.00 C ATOM 67 OD1 ASN A 6 16.503 17.089 27.234 1.00 0.00 O ATOM 68 ND2 ASN A 6 16.439 18.661 28.749 1.00 0.00 N ATOM 0 HA ASN A 6 18.917 15.956 27.056 1.00 0.00 H new ATOM 0 HB2 ASN A 6 18.860 17.346 29.136 1.00 0.00 H new ATOM 0 HB3 ASN A 6 19.000 18.796 28.160 1.00 0.00 H new ATOM 0 HD21 ASN A 6 15.422 18.708 28.680 1.00 0.00 H new ATOM 0 HD22 ASN A 6 16.935 19.273 29.397 1.00 0.00 H new ATOM 75 N LEU A 7 18.583 16.732 24.730 1.00 0.00 N ATOM 76 CA LEU A 7 18.300 17.174 23.360 1.00 0.00 C ATOM 77 C LEU A 7 17.320 18.353 23.324 1.00 0.00 C ATOM 78 O LEU A 7 17.509 19.252 22.511 1.00 0.00 O ATOM 79 CB LEU A 7 17.782 15.973 22.552 1.00 0.00 C ATOM 80 CG LEU A 7 17.538 16.265 21.059 1.00 0.00 C ATOM 81 CD1 LEU A 7 18.813 16.725 20.353 1.00 0.00 C ATOM 82 CD2 LEU A 7 17.019 15.004 20.366 1.00 0.00 C ATOM 0 H LEU A 7 18.363 15.751 24.901 1.00 0.00 H new ATOM 0 HA LEU A 7 19.221 17.543 22.908 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.500 15.157 22.637 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.850 15.626 22.998 1.00 0.00 H new ATOM 0 HG LEU A 7 16.803 17.067 20.998 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.597 16.920 19.303 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.181 17.637 20.823 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.572 15.946 20.429 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.847 15.214 19.310 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.756 14.206 20.463 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.084 14.692 20.831 1.00 0.00 H new ATOM 94 N ALA A 8 16.348 18.416 24.241 1.00 0.00 N ATOM 95 CA ALA A 8 15.420 19.543 24.332 1.00 0.00 C ATOM 96 C ALA A 8 16.138 20.887 24.575 1.00 0.00 C ATOM 97 O ALA A 8 15.876 21.870 23.869 1.00 0.00 O ATOM 98 CB ALA A 8 14.403 19.251 25.438 1.00 0.00 C ATOM 0 H ALA A 8 16.185 17.689 24.937 1.00 0.00 H new ATOM 0 HA ALA A 8 14.910 19.649 23.374 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.704 20.083 25.518 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.856 18.339 25.198 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.924 19.123 26.387 1.00 0.00 H new ATOM 104 N ARG A 9 17.085 20.919 25.527 1.00 0.00 N ATOM 105 CA ARG A 9 17.932 22.056 25.854 1.00 0.00 C ATOM 106 C ARG A 9 18.886 22.405 24.714 1.00 0.00 C ATOM 107 O ARG A 9 19.022 23.574 24.358 1.00 0.00 O ATOM 108 CB ARG A 9 18.708 21.657 27.123 1.00 0.00 C ATOM 109 CG ARG A 9 19.332 22.891 27.748 1.00 0.00 C ATOM 110 CD ARG A 9 20.292 22.560 28.896 1.00 0.00 C ATOM 111 NE ARG A 9 21.049 23.759 29.304 1.00 0.00 N ATOM 112 CZ ARG A 9 21.297 24.192 30.527 1.00 0.00 C ATOM 113 NH1 ARG A 9 20.946 23.556 31.611 1.00 0.00 N ATOM 114 NH2 ARG A 9 21.909 25.325 30.682 1.00 0.00 N ATOM 0 H ARG A 9 17.283 20.108 26.113 1.00 0.00 H new ATOM 0 HA ARG A 9 17.330 22.950 26.016 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.038 21.176 27.835 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.483 20.932 26.875 1.00 0.00 H new ATOM 0 HG2 ARG A 9 19.870 23.448 26.981 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.541 23.543 28.119 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.731 22.172 29.746 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.983 21.776 28.585 1.00 0.00 H new ATOM 0 HE ARG A 9 21.429 24.325 28.545 1.00 0.00 H new ATOM 0 HH11 ARG A 9 20.449 22.668 31.543 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.169 23.947 32.526 1.00 0.00 H new ATOM 0 HH21 ARG A 9 22.191 25.868 29.866 1.00 0.00 H new ATOM 0 HH22 ARG A 9 22.108 25.673 31.620 1.00 0.00 H new ATOM 128 N CYS A 10 19.517 21.388 24.136 1.00 0.00 N ATOM 129 CA CYS A 10 20.518 21.504 23.086 1.00 0.00 C ATOM 130 C CYS A 10 19.911 22.065 21.804 1.00 0.00 C ATOM 131 O CYS A 10 20.467 22.990 21.225 1.00 0.00 O ATOM 132 CB CYS A 10 21.123 20.123 22.818 1.00 0.00 C ATOM 133 SG CYS A 10 22.514 20.137 21.662 1.00 0.00 S ATOM 0 H CYS A 10 19.335 20.419 24.399 1.00 0.00 H new ATOM 0 HA CYS A 10 21.294 22.194 23.416 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.455 19.694 23.764 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.345 19.468 22.426 1.00 0.00 H new ATOM 138 N GLU A 11 18.736 21.572 21.402 1.00 0.00 N ATOM 139 CA GLU A 11 18.010 22.065 20.232 1.00 0.00 C ATOM 140 C GLU A 11 17.781 23.578 20.320 1.00 0.00 C ATOM 141 O GLU A 11 18.160 24.331 19.425 1.00 0.00 O ATOM 142 CB GLU A 11 16.666 21.326 20.110 1.00 0.00 C ATOM 143 CG GLU A 11 16.763 20.119 19.173 1.00 0.00 C ATOM 144 CD GLU A 11 16.617 20.586 17.724 1.00 0.00 C ATOM 145 OE1 GLU A 11 17.562 21.201 17.189 1.00 0.00 O ATOM 146 OE2 GLU A 11 15.503 20.478 17.159 1.00 0.00 O ATOM 0 H GLU A 11 18.259 20.812 21.886 1.00 0.00 H new ATOM 0 HA GLU A 11 18.611 21.871 19.344 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.343 20.995 21.097 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.906 22.013 19.739 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.720 19.615 19.309 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.984 19.395 19.413 1.00 0.00 H new ATOM 153 N LEU A 12 17.224 24.031 21.445 1.00 0.00 N ATOM 154 CA LEU A 12 16.850 25.426 21.686 1.00 0.00 C ATOM 155 C LEU A 12 18.058 26.345 21.939 1.00 0.00 C ATOM 156 O LEU A 12 18.020 27.538 21.638 1.00 0.00 O ATOM 157 CB LEU A 12 15.914 25.408 22.903 1.00 0.00 C ATOM 158 CG LEU A 12 15.077 26.686 23.093 1.00 0.00 C ATOM 159 CD1 LEU A 12 14.075 26.910 21.957 1.00 0.00 C ATOM 160 CD2 LEU A 12 14.300 26.579 24.403 1.00 0.00 C ATOM 0 H LEU A 12 17.015 23.421 22.235 1.00 0.00 H new ATOM 0 HA LEU A 12 16.368 25.837 20.799 1.00 0.00 H new ATOM 0 HB2 LEU A 12 15.238 24.558 22.811 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.511 25.245 23.800 1.00 0.00 H new ATOM 0 HG LEU A 12 15.769 27.528 23.101 1.00 0.00 H new ATOM 0 HD11 LEU A 12 13.512 27.825 22.143 1.00 0.00 H new ATOM 0 HD12 LEU A 12 14.611 26.999 21.012 1.00 0.00 H new ATOM 0 HD13 LEU A 12 13.388 26.065 21.906 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.704 27.480 24.547 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.642 25.711 24.366 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.999 26.470 25.233 1.00 0.00 H new ATOM 172 N SER A 13 19.143 25.784 22.477 1.00 0.00 N ATOM 173 CA SER A 13 20.425 26.487 22.650 1.00 0.00 C ATOM 174 C SER A 13 21.136 26.663 21.306 1.00 0.00 C ATOM 175 O SER A 13 21.505 27.787 20.952 1.00 0.00 O ATOM 176 CB SER A 13 21.333 25.771 23.657 1.00 0.00 C ATOM 177 OG SER A 13 20.652 25.601 24.890 1.00 0.00 O ATOM 0 H SER A 13 19.161 24.820 22.809 1.00 0.00 H new ATOM 0 HA SER A 13 20.204 27.475 23.054 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.634 24.801 23.262 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.244 26.349 23.812 1.00 0.00 H new ATOM 0 HG SER A 13 20.194 24.735 24.894 1.00 0.00 H new ATOM 183 N CYS A 14 21.231 25.598 20.497 1.00 0.00 N ATOM 184 CA CYS A 14 21.738 25.699 19.117 1.00 0.00 C ATOM 185 C CYS A 14 20.877 26.629 18.239 1.00 0.00 C ATOM 186 O CYS A 14 21.409 27.362 17.397 1.00 0.00 O ATOM 187 CB CYS A 14 21.865 24.298 18.497 1.00 0.00 C ATOM 188 SG CYS A 14 23.122 23.269 19.296 1.00 0.00 S ATOM 0 H CYS A 14 20.963 24.654 20.774 1.00 0.00 H new ATOM 0 HA CYS A 14 22.728 26.154 19.161 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.901 23.793 18.558 1.00 0.00 H new ATOM 0 HB3 CYS A 14 22.107 24.398 17.439 1.00 0.00 H new ATOM 193 N ARG A 15 19.563 26.707 18.497 1.00 0.00 N ATOM 194 CA ARG A 15 18.643 27.642 17.837 1.00 0.00 C ATOM 195 C ARG A 15 19.102 29.101 17.898 1.00 0.00 C ATOM 196 O ARG A 15 18.904 29.835 16.930 1.00 0.00 O ATOM 197 CB ARG A 15 17.241 27.499 18.461 1.00 0.00 C ATOM 198 CG ARG A 15 16.118 27.775 17.461 1.00 0.00 C ATOM 199 CD ARG A 15 15.940 26.629 16.458 1.00 0.00 C ATOM 200 NE ARG A 15 15.285 25.453 17.058 1.00 0.00 N ATOM 201 CZ ARG A 15 15.716 24.204 17.051 1.00 0.00 C ATOM 202 NH1 ARG A 15 16.910 23.847 16.672 1.00 0.00 N ATOM 203 NH2 ARG A 15 14.914 23.254 17.425 1.00 0.00 N ATOM 0 H ARG A 15 19.102 26.110 19.184 1.00 0.00 H new ATOM 0 HA ARG A 15 18.623 27.378 16.780 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.127 26.491 18.860 1.00 0.00 H new ATOM 0 HB3 ARG A 15 17.150 28.187 19.302 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.184 27.932 18.001 1.00 0.00 H new ATOM 0 HG3 ARG A 15 16.333 28.697 16.922 1.00 0.00 H new ATOM 0 HD2 ARG A 15 15.348 26.979 15.612 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.915 26.338 16.066 1.00 0.00 H new ATOM 0 HE ARG A 15 14.398 25.623 17.533 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.577 24.551 16.356 1.00 0.00 H new ATOM 0 HH12 ARG A 15 17.178 22.863 16.692 1.00 0.00 H new ATOM 0 HH21 ARG A 15 13.963 23.476 17.720 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.235 22.286 17.424 1.00 0.00 H new ATOM 217 N SER A 16 19.793 29.508 18.966 1.00 0.00 N ATOM 218 CA SER A 16 20.313 30.875 19.135 1.00 0.00 C ATOM 219 C SER A 16 21.368 31.293 18.093 1.00 0.00 C ATOM 220 O SER A 16 21.529 32.488 17.823 1.00 0.00 O ATOM 221 CB SER A 16 20.853 31.071 20.563 1.00 0.00 C ATOM 222 OG SER A 16 22.093 30.398 20.759 1.00 0.00 O ATOM 0 H SER A 16 20.012 28.893 19.750 1.00 0.00 H new ATOM 0 HA SER A 16 19.463 31.535 18.965 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.983 32.135 20.759 1.00 0.00 H new ATOM 0 HB3 SER A 16 20.122 30.701 21.282 1.00 0.00 H new ATOM 0 HG SER A 16 21.966 29.435 20.631 1.00 0.00 H new ATOM 228 N LEU A 17 22.082 30.342 17.474 1.00 0.00 N ATOM 229 CA LEU A 17 23.034 30.602 16.375 1.00 0.00 C ATOM 230 C LEU A 17 22.406 30.348 14.985 1.00 0.00 C ATOM 231 O LEU A 17 22.998 30.665 13.946 1.00 0.00 O ATOM 232 CB LEU A 17 24.333 29.800 16.588 1.00 0.00 C ATOM 233 CG LEU A 17 24.818 29.628 18.038 1.00 0.00 C ATOM 234 CD1 LEU A 17 26.086 28.771 18.071 1.00 0.00 C ATOM 235 CD2 LEU A 17 25.128 30.962 18.721 1.00 0.00 C ATOM 0 H LEU A 17 22.016 29.355 17.723 1.00 0.00 H new ATOM 0 HA LEU A 17 23.290 31.661 16.396 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.193 28.808 16.158 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.127 30.285 16.020 1.00 0.00 H new ATOM 0 HG LEU A 17 24.003 29.146 18.578 1.00 0.00 H new ATOM 0 HD11 LEU A 17 26.421 28.656 19.102 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.873 27.790 17.647 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.869 29.256 17.488 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.466 30.779 19.741 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.911 31.481 18.168 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.229 31.578 18.742 1.00 0.00 H new ATOM 247 N GLY A 18 21.197 29.771 14.981 1.00 0.00 N ATOM 248 CA GLY A 18 20.327 29.566 13.818 1.00 0.00 C ATOM 249 C GLY A 18 20.136 28.109 13.383 1.00 0.00 C ATOM 250 O GLY A 18 19.540 27.884 12.327 1.00 0.00 O ATOM 0 H GLY A 18 20.777 29.415 15.839 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.348 29.992 14.039 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.736 30.127 12.977 1.00 0.00 H new ATOM 254 N LEU A 19 20.636 27.117 14.130 1.00 0.00 N ATOM 255 CA LEU A 19 20.748 25.722 13.673 1.00 0.00 C ATOM 256 C LEU A 19 20.177 24.670 14.647 1.00 0.00 C ATOM 257 O LEU A 19 19.493 25.005 15.620 1.00 0.00 O ATOM 258 CB LEU A 19 22.195 25.454 13.199 1.00 0.00 C ATOM 259 CG LEU A 19 23.311 25.346 14.250 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.593 24.827 13.593 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.692 26.675 14.888 1.00 0.00 C ATOM 0 H LEU A 19 20.979 27.260 15.080 1.00 0.00 H new ATOM 0 HA LEU A 19 20.087 25.597 12.816 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.188 24.525 12.628 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.469 26.251 12.508 1.00 0.00 H new ATOM 0 HG LEU A 19 22.913 24.680 15.015 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.381 24.752 14.342 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.408 23.843 13.161 1.00 0.00 H new ATOM 0 HD13 LEU A 19 24.904 25.516 12.807 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.485 26.514 15.618 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.042 27.362 14.117 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.822 27.102 15.386 1.00 0.00 H new ATOM 273 N LEU A 20 20.408 23.387 14.343 1.00 0.00 N ATOM 274 CA LEU A 20 19.887 22.233 15.084 1.00 0.00 C ATOM 275 C LEU A 20 20.882 21.764 16.150 1.00 0.00 C ATOM 276 O LEU A 20 22.083 22.004 16.035 1.00 0.00 O ATOM 277 CB LEU A 20 19.558 21.077 14.119 1.00 0.00 C ATOM 278 CG LEU A 20 18.412 21.332 13.128 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.343 20.174 12.128 1.00 0.00 C ATOM 280 CD2 LEU A 20 17.056 21.448 13.826 1.00 0.00 C ATOM 0 H LEU A 20 20.983 23.115 13.546 1.00 0.00 H new ATOM 0 HA LEU A 20 18.972 22.545 15.587 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.457 20.838 13.551 1.00 0.00 H new ATOM 0 HB3 LEU A 20 19.311 20.195 14.711 1.00 0.00 H new ATOM 0 HG LEU A 20 18.619 22.278 12.627 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.531 20.350 11.422 1.00 0.00 H new ATOM 0 HD12 LEU A 20 19.286 20.105 11.586 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.163 19.242 12.663 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.279 21.628 13.083 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.841 20.522 14.359 1.00 0.00 H new ATOM 0 HD23 LEU A 20 17.081 22.277 14.534 1.00 0.00 H new ATOM 292 N GLY A 21 20.382 21.063 17.163 1.00 0.00 N ATOM 293 CA GLY A 21 21.177 20.436 18.222 1.00 0.00 C ATOM 294 C GLY A 21 21.194 18.905 18.163 1.00 0.00 C ATOM 295 O GLY A 21 20.207 18.277 17.770 1.00 0.00 O ATOM 0 H GLY A 21 19.380 20.909 17.276 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.201 20.803 18.159 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.785 20.748 19.190 1.00 0.00 H new ATOM 299 N LYS A 22 22.319 18.315 18.590 1.00 0.00 N ATOM 300 CA LYS A 22 22.513 16.882 18.882 1.00 0.00 C ATOM 301 C LYS A 22 23.247 16.683 20.207 1.00 0.00 C ATOM 302 O LYS A 22 24.118 17.468 20.572 1.00 0.00 O ATOM 303 CB LYS A 22 23.324 16.180 17.776 1.00 0.00 C ATOM 304 CG LYS A 22 22.707 16.268 16.380 1.00 0.00 C ATOM 305 CD LYS A 22 21.382 15.523 16.217 1.00 0.00 C ATOM 306 CE LYS A 22 20.738 15.912 14.885 1.00 0.00 C ATOM 307 NZ LYS A 22 19.429 15.251 14.712 1.00 0.00 N ATOM 0 H LYS A 22 23.170 18.854 18.751 1.00 0.00 H new ATOM 0 HA LYS A 22 21.517 16.443 18.937 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.323 16.615 17.745 1.00 0.00 H new ATOM 0 HB3 LYS A 22 23.441 15.129 18.041 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.550 17.318 16.133 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.421 15.874 15.657 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.551 14.447 16.251 1.00 0.00 H new ATOM 0 HD3 LYS A 22 20.712 15.766 17.042 1.00 0.00 H new ATOM 0 HE2 LYS A 22 20.611 16.994 14.842 1.00 0.00 H new ATOM 0 HE3 LYS A 22 21.399 15.636 14.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 19.015 15.533 13.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 19.556 14.219 14.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 18.792 15.535 15.484 1.00 0.00 H new ATOM 321 N CYS A 23 22.937 15.585 20.883 1.00 0.00 N ATOM 322 CA CYS A 23 23.578 15.155 22.119 1.00 0.00 C ATOM 323 C CYS A 23 24.459 13.918 21.884 1.00 0.00 C ATOM 324 O CYS A 23 23.968 12.889 21.406 1.00 0.00 O ATOM 325 CB CYS A 23 22.478 14.867 23.143 1.00 0.00 C ATOM 326 SG CYS A 23 21.999 16.261 24.202 1.00 0.00 S ATOM 0 H CYS A 23 22.205 14.945 20.574 1.00 0.00 H new ATOM 0 HA CYS A 23 24.236 15.940 22.492 1.00 0.00 H new ATOM 0 HB2 CYS A 23 21.593 14.520 22.609 1.00 0.00 H new ATOM 0 HB3 CYS A 23 22.808 14.047 23.781 1.00 0.00 H new ATOM 0 HG CYS A 23 21.583 15.812 25.349 1.00 0.00 H new ATOM 331 N ILE A 24 25.741 13.996 22.264 1.00 0.00 N ATOM 332 CA ILE A 24 26.718 12.902 22.158 1.00 0.00 C ATOM 333 C ILE A 24 27.467 12.732 23.486 1.00 0.00 C ATOM 334 O ILE A 24 28.241 13.604 23.894 1.00 0.00 O ATOM 335 CB ILE A 24 27.702 13.113 20.979 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.022 13.456 19.630 1.00 0.00 C ATOM 337 CG2 ILE A 24 28.511 11.814 20.797 1.00 0.00 C ATOM 338 CD1 ILE A 24 26.829 14.961 19.389 1.00 0.00 C ATOM 0 H ILE A 24 26.139 14.845 22.665 1.00 0.00 H new ATOM 0 HA ILE A 24 26.170 11.984 21.947 1.00 0.00 H new ATOM 0 HB ILE A 24 28.323 13.971 21.237 1.00 0.00 H new ATOM 0 HG12 ILE A 24 27.621 13.043 18.818 1.00 0.00 H new ATOM 0 HG13 ILE A 24 26.050 12.965 19.590 1.00 0.00 H new ATOM 0 HG21 ILE A 24 29.213 11.935 19.972 1.00 0.00 H new ATOM 0 HG22 ILE A 24 29.061 11.597 21.712 1.00 0.00 H new ATOM 0 HG23 ILE A 24 27.832 10.990 20.578 1.00 0.00 H new ATOM 0 HD11 ILE A 24 26.347 15.116 18.424 1.00 0.00 H new ATOM 0 HD12 ILE A 24 26.204 15.379 20.178 1.00 0.00 H new ATOM 0 HD13 ILE A 24 27.799 15.458 19.394 1.00 0.00 H new ATOM 350 N GLY A 25 27.250 11.598 24.158 1.00 0.00 N ATOM 351 CA GLY A 25 27.838 11.291 25.465 1.00 0.00 C ATOM 352 C GLY A 25 27.341 12.245 26.552 1.00 0.00 C ATOM 353 O GLY A 25 26.278 12.029 27.136 1.00 0.00 O ATOM 0 H GLY A 25 26.650 10.854 23.802 1.00 0.00 H new ATOM 0 HA2 GLY A 25 27.592 10.266 25.742 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.924 11.352 25.398 1.00 0.00 H new ATOM 357 N GLU A 26 28.103 13.310 26.802 1.00 0.00 N ATOM 358 CA GLU A 26 27.842 14.371 27.795 1.00 0.00 C ATOM 359 C GLU A 26 27.588 15.756 27.168 1.00 0.00 C ATOM 360 O GLU A 26 27.153 16.684 27.857 1.00 0.00 O ATOM 361 CB GLU A 26 29.031 14.436 28.759 1.00 0.00 C ATOM 362 CG GLU A 26 29.070 13.231 29.707 1.00 0.00 C ATOM 363 CD GLU A 26 28.350 13.511 31.027 1.00 0.00 C ATOM 364 OE1 GLU A 26 27.113 13.326 31.108 1.00 0.00 O ATOM 365 OE2 GLU A 26 29.031 13.940 31.993 1.00 0.00 O ATOM 0 H GLU A 26 28.971 13.471 26.291 1.00 0.00 H new ATOM 0 HA GLU A 26 26.923 14.112 28.320 1.00 0.00 H new ATOM 0 HB2 GLU A 26 29.959 14.478 28.188 1.00 0.00 H new ATOM 0 HB3 GLU A 26 28.974 15.355 29.343 1.00 0.00 H new ATOM 0 HG2 GLU A 26 28.610 12.372 29.219 1.00 0.00 H new ATOM 0 HG3 GLU A 26 30.107 12.964 29.910 1.00 0.00 H new ATOM 372 N GLU A 27 27.847 15.907 25.867 1.00 0.00 N ATOM 373 CA GLU A 27 27.967 17.203 25.194 1.00 0.00 C ATOM 374 C GLU A 27 26.841 17.466 24.189 1.00 0.00 C ATOM 375 O GLU A 27 26.466 16.595 23.400 1.00 0.00 O ATOM 376 CB GLU A 27 29.314 17.310 24.461 1.00 0.00 C ATOM 377 CG GLU A 27 30.556 17.016 25.309 1.00 0.00 C ATOM 378 CD GLU A 27 30.683 17.876 26.569 1.00 0.00 C ATOM 379 OE1 GLU A 27 30.745 19.128 26.475 1.00 0.00 O ATOM 380 OE2 GLU A 27 30.831 17.298 27.665 1.00 0.00 O ATOM 0 H GLU A 27 27.982 15.115 25.239 1.00 0.00 H new ATOM 0 HA GLU A 27 27.898 17.954 25.981 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.303 16.622 23.616 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.405 18.316 24.052 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.541 15.966 25.601 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.444 17.163 24.693 1.00 0.00 H new ATOM 387 N CYS A 28 26.373 18.714 24.177 1.00 0.00 N ATOM 388 CA CYS A 28 25.561 19.294 23.119 1.00 0.00 C ATOM 389 C CYS A 28 26.477 19.847 22.018 1.00 0.00 C ATOM 390 O CYS A 28 27.316 20.716 22.284 1.00 0.00 O ATOM 391 CB CYS A 28 24.707 20.410 23.729 1.00 0.00 C ATOM 392 SG CYS A 28 23.822 21.432 22.523 1.00 0.00 S ATOM 0 H CYS A 28 26.559 19.370 24.935 1.00 0.00 H new ATOM 0 HA CYS A 28 24.910 18.542 22.674 1.00 0.00 H new ATOM 0 HB2 CYS A 28 23.981 19.963 24.408 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.350 21.054 24.329 1.00 0.00 H new ATOM 397 N LYS A 29 26.305 19.368 20.783 1.00 0.00 N ATOM 398 CA LYS A 29 26.960 19.876 19.573 1.00 0.00 C ATOM 399 C LYS A 29 25.891 20.316 18.572 1.00 0.00 C ATOM 400 O LYS A 29 24.847 19.670 18.463 1.00 0.00 O ATOM 401 CB LYS A 29 27.868 18.791 18.968 1.00 0.00 C ATOM 402 CG LYS A 29 28.926 18.170 19.902 1.00 0.00 C ATOM 403 CD LYS A 29 29.951 19.150 20.496 1.00 0.00 C ATOM 404 CE LYS A 29 30.990 18.344 21.288 1.00 0.00 C ATOM 405 NZ LYS A 29 31.878 19.202 22.105 1.00 0.00 N ATOM 0 H LYS A 29 25.681 18.585 20.590 1.00 0.00 H new ATOM 0 HA LYS A 29 27.584 20.734 19.823 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.234 17.988 18.592 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.383 19.220 18.108 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.411 17.671 20.723 1.00 0.00 H new ATOM 0 HG3 LYS A 29 29.465 17.401 19.349 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.436 19.718 19.702 1.00 0.00 H new ATOM 0 HD3 LYS A 29 29.454 19.870 21.146 1.00 0.00 H new ATOM 0 HE2 LYS A 29 30.476 17.637 21.939 1.00 0.00 H new ATOM 0 HE3 LYS A 29 31.594 17.758 20.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 32.559 18.607 22.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 32.392 19.860 21.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 31.308 19.742 22.787 1.00 0.00 H new ATOM 419 N CYS A 30 26.137 21.391 17.824 1.00 0.00 N ATOM 420 CA CYS A 30 25.165 21.912 16.858 1.00 0.00 C ATOM 421 C CYS A 30 25.472 21.467 15.420 1.00 0.00 C ATOM 422 O CYS A 30 26.634 21.273 15.059 1.00 0.00 O ATOM 423 CB CYS A 30 25.018 23.430 16.989 1.00 0.00 C ATOM 424 SG CYS A 30 24.869 24.092 18.670 1.00 0.00 S ATOM 0 H CYS A 30 27.007 21.922 17.868 1.00 0.00 H new ATOM 0 HA CYS A 30 24.197 21.474 17.100 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.881 23.898 16.515 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.138 23.737 16.423 1.00 0.00 H new ATOM 429 N VAL A 31 24.437 21.311 14.590 1.00 0.00 N ATOM 430 CA VAL A 31 24.526 20.782 13.214 1.00 0.00 C ATOM 431 C VAL A 31 23.607 21.501 12.213 1.00 0.00 C ATOM 432 O VAL A 31 22.562 22.027 12.607 1.00 0.00 O ATOM 433 CB VAL A 31 24.235 19.266 13.161 1.00 0.00 C ATOM 434 CG1 VAL A 31 25.421 18.458 13.690 1.00 0.00 C ATOM 435 CG2 VAL A 31 22.966 18.865 13.915 1.00 0.00 C ATOM 0 H VAL A 31 23.484 21.555 14.859 1.00 0.00 H new ATOM 0 HA VAL A 31 25.557 20.971 12.914 1.00 0.00 H new ATOM 0 HB VAL A 31 24.073 19.036 12.108 1.00 0.00 H new ATOM 0 HG11 VAL A 31 25.188 17.394 13.641 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.302 18.665 13.082 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.620 18.738 14.724 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.822 17.787 13.837 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.063 19.143 14.964 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.108 19.378 13.482 1.00 0.00 H new ATOM 445 N PRO A 32 23.977 21.531 10.916 1.00 0.00 N ATOM 446 CA PRO A 32 23.166 22.108 9.841 1.00 0.00 C ATOM 447 C PRO A 32 21.913 21.272 9.518 1.00 0.00 C ATOM 448 O PRO A 32 21.761 20.130 9.966 1.00 0.00 O ATOM 449 CB PRO A 32 24.114 22.190 8.637 1.00 0.00 C ATOM 450 CG PRO A 32 25.056 21.008 8.857 1.00 0.00 C ATOM 451 CD PRO A 32 25.225 21.009 10.368 1.00 0.00 C ATOM 0 HA PRO A 32 22.771 23.082 10.128 1.00 0.00 H new ATOM 0 HB2 PRO A 32 23.575 22.106 7.693 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.654 23.137 8.613 1.00 0.00 H new ATOM 0 HG2 PRO A 32 24.627 20.073 8.496 1.00 0.00 H new ATOM 0 HG3 PRO A 32 26.006 21.143 8.341 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.422 20.003 10.738 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.070 21.630 10.665 1.00 0.00 H new ATOM 459 N TYR A 33 21.027 21.838 8.694 1.00 0.00 N ATOM 460 CA TYR A 33 19.807 21.188 8.191 1.00 0.00 C ATOM 461 C TYR A 33 20.101 20.181 7.080 1.00 0.00 C ATOM 462 O TYR A 33 20.756 20.522 6.070 1.00 0.00 O ATOM 463 CB TYR A 33 18.780 22.248 7.763 1.00 0.00 C ATOM 464 CG TYR A 33 18.071 22.909 8.932 1.00 0.00 C ATOM 465 CD1 TYR A 33 16.899 22.323 9.452 1.00 0.00 C ATOM 466 CD2 TYR A 33 18.581 24.088 9.507 1.00 0.00 C ATOM 467 CE1 TYR A 33 16.251 22.902 10.559 1.00 0.00 C ATOM 468 CE2 TYR A 33 17.934 24.672 10.617 1.00 0.00 C ATOM 469 CZ TYR A 33 16.773 24.071 11.152 1.00 0.00 C ATOM 470 OH TYR A 33 16.157 24.600 12.243 1.00 0.00 O ATOM 471 OXT TYR A 33 19.668 19.013 7.222 1.00 0.00 O ATOM 0 H TYR A 33 21.140 22.790 8.346 1.00 0.00 H new ATOM 0 HA TYR A 33 19.373 20.608 9.006 1.00 0.00 H new ATOM 0 HB2 TYR A 33 19.284 23.014 7.173 1.00 0.00 H new ATOM 0 HB3 TYR A 33 18.038 21.783 7.114 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.498 21.428 9.000 1.00 0.00 H new ATOM 0 HD2 TYR A 33 19.469 24.547 9.098 1.00 0.00 H new ATOM 0 HE1 TYR A 33 15.353 22.451 10.955 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.326 25.577 11.057 1.00 0.00 H new ATOM 0 HH TYR A 33 16.638 25.403 12.533 1.00 0.00 H new