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= 0.547 K(o=0.55,f=-7.4!) USER MOD Single : A 13 SER OG : rot 60:sc= 1.28 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 USER MOD Single : A 29 LYS NZ :NH3+ 161:sc= 0.874 (180deg=0.611) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 20.869 16.797 27.396 1.00 0.00 N ATOM 62 CA ASN A 6 19.441 16.958 27.104 1.00 0.00 C ATOM 63 C ASN A 6 19.225 17.549 25.695 1.00 0.00 C ATOM 64 O ASN A 6 19.558 18.712 25.439 1.00 0.00 O ATOM 65 CB ASN A 6 18.810 17.856 28.182 1.00 0.00 C ATOM 66 CG ASN A 6 17.309 17.975 28.021 1.00 0.00 C ATOM 67 OD1 ASN A 6 16.795 18.934 27.471 1.00 0.00 O ATOM 68 ND2 ASN A 6 16.556 17.006 28.470 1.00 0.00 N ATOM 0 HA ASN A 6 18.958 15.981 27.119 1.00 0.00 H new ATOM 0 HB2 ASN A 6 19.037 17.451 29.168 1.00 0.00 H new ATOM 0 HB3 ASN A 6 19.259 18.848 28.134 1.00 0.00 H new ATOM 0 HD21 ASN A 6 15.543 17.054 28.360 1.00 0.00 H new ATOM 0 HD22 ASN A 6 16.981 16.201 28.931 1.00 0.00 H new ATOM 75 N LEU A 7 18.629 16.780 24.777 1.00 0.00 N ATOM 76 CA LEU A 7 18.374 17.237 23.403 1.00 0.00 C ATOM 77 C LEU A 7 17.475 18.474 23.343 1.00 0.00 C ATOM 78 O LEU A 7 17.771 19.354 22.550 1.00 0.00 O ATOM 79 CB LEU A 7 17.797 16.079 22.573 1.00 0.00 C ATOM 80 CG LEU A 7 17.533 16.433 21.094 1.00 0.00 C ATOM 81 CD1 LEU A 7 18.812 16.807 20.334 1.00 0.00 C ATOM 82 CD2 LEU A 7 16.900 15.240 20.391 1.00 0.00 C ATOM 0 H LEU A 7 18.311 15.829 24.962 1.00 0.00 H new ATOM 0 HA LEU A 7 19.327 17.546 22.974 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.487 15.236 22.616 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.863 15.750 23.029 1.00 0.00 H new ATOM 0 HG LEU A 7 16.870 17.298 21.093 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.564 17.046 19.300 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.275 17.674 20.806 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.507 15.967 20.356 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.714 15.490 19.347 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.575 14.386 20.445 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.958 14.989 20.878 1.00 0.00 H new ATOM 94 N ALA A 8 16.448 18.611 24.180 1.00 0.00 N ATOM 95 CA ALA A 8 15.579 19.789 24.162 1.00 0.00 C ATOM 96 C ALA A 8 16.300 21.087 24.586 1.00 0.00 C ATOM 97 O ALA A 8 16.047 22.148 24.004 1.00 0.00 O ATOM 98 CB ALA A 8 14.364 19.508 25.041 1.00 0.00 C ATOM 0 H ALA A 8 16.195 17.917 24.883 1.00 0.00 H new ATOM 0 HA ALA A 8 15.264 19.966 23.134 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.705 20.376 25.039 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.826 18.643 24.653 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.692 19.303 26.060 1.00 0.00 H new ATOM 104 N ARG A 9 17.253 21.013 25.529 1.00 0.00 N ATOM 105 CA ARG A 9 18.142 22.099 25.923 1.00 0.00 C ATOM 106 C ARG A 9 19.141 22.435 24.820 1.00 0.00 C ATOM 107 O ARG A 9 19.429 23.603 24.570 1.00 0.00 O ATOM 108 CB ARG A 9 18.865 21.615 27.189 1.00 0.00 C ATOM 109 CG ARG A 9 19.445 22.789 27.956 1.00 0.00 C ATOM 110 CD ARG A 9 20.224 22.364 29.208 1.00 0.00 C ATOM 111 NE ARG A 9 21.492 21.683 28.887 1.00 0.00 N ATOM 112 CZ ARG A 9 22.248 21.002 29.731 1.00 0.00 C ATOM 113 NH1 ARG A 9 21.930 20.800 30.973 1.00 0.00 N ATOM 114 NH2 ARG A 9 23.375 20.476 29.366 1.00 0.00 N ATOM 0 H ARG A 9 17.426 20.156 26.055 1.00 0.00 H new ATOM 0 HA ARG A 9 17.580 23.015 26.107 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.169 21.067 27.824 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.662 20.922 26.917 1.00 0.00 H new ATOM 0 HG2 ARG A 9 20.106 23.354 27.299 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.637 23.459 28.248 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.433 23.244 29.817 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.603 21.701 29.810 1.00 0.00 H new ATOM 0 HE ARG A 9 21.817 21.743 27.922 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.057 21.175 31.343 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.553 20.266 31.579 1.00 0.00 H new ATOM 0 HH21 ARG A 9 23.700 20.582 28.405 1.00 0.00 H new ATOM 0 HH22 ARG A 9 23.937 19.956 30.040 1.00 0.00 H new ATOM 128 N CYS A 10 19.657 21.417 24.140 1.00 0.00 N ATOM 129 CA CYS A 10 20.607 21.536 23.040 1.00 0.00 C ATOM 130 C CYS A 10 19.929 22.112 21.799 1.00 0.00 C ATOM 131 O CYS A 10 20.476 22.999 21.164 1.00 0.00 O ATOM 132 CB CYS A 10 21.204 20.160 22.732 1.00 0.00 C ATOM 133 SG CYS A 10 22.618 20.193 21.599 1.00 0.00 S ATOM 0 H CYS A 10 19.415 20.448 24.348 1.00 0.00 H new ATOM 0 HA CYS A 10 21.405 22.218 23.334 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.515 19.695 23.667 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.426 19.528 22.304 1.00 0.00 H new ATOM 138 N GLU A 11 18.710 21.673 21.498 1.00 0.00 N ATOM 139 CA GLU A 11 17.906 22.153 20.383 1.00 0.00 C ATOM 140 C GLU A 11 17.652 23.654 20.540 1.00 0.00 C ATOM 141 O GLU A 11 17.962 24.425 19.638 1.00 0.00 O ATOM 142 CB GLU A 11 16.575 21.391 20.325 1.00 0.00 C ATOM 143 CG GLU A 11 16.692 20.127 19.470 1.00 0.00 C ATOM 144 CD GLU A 11 16.484 20.471 17.996 1.00 0.00 C ATOM 145 OE1 GLU A 11 15.314 20.601 17.566 1.00 0.00 O ATOM 146 OE2 GLU A 11 17.473 20.680 17.262 1.00 0.00 O ATOM 0 H GLU A 11 18.241 20.949 22.043 1.00 0.00 H new ATOM 0 HA GLU A 11 18.445 21.980 19.452 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.264 21.122 21.334 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.801 22.039 19.915 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.673 19.672 19.611 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.952 19.393 19.788 1.00 0.00 H new ATOM 153 N LEU A 12 17.181 24.068 21.723 1.00 0.00 N ATOM 154 CA LEU A 12 16.938 25.466 22.090 1.00 0.00 C ATOM 155 C LEU A 12 18.219 26.311 22.084 1.00 0.00 C ATOM 156 O LEU A 12 18.216 27.453 21.614 1.00 0.00 O ATOM 157 CB LEU A 12 16.300 25.463 23.489 1.00 0.00 C ATOM 158 CG LEU A 12 15.801 26.837 23.980 1.00 0.00 C ATOM 159 CD1 LEU A 12 14.693 27.415 23.096 1.00 0.00 C ATOM 160 CD2 LEU A 12 15.256 26.705 25.401 1.00 0.00 C ATOM 0 H LEU A 12 16.952 23.417 22.474 1.00 0.00 H new ATOM 0 HA LEU A 12 16.279 25.922 21.352 1.00 0.00 H new ATOM 0 HB2 LEU A 12 15.461 24.768 23.488 1.00 0.00 H new ATOM 0 HB3 LEU A 12 17.029 25.081 24.204 1.00 0.00 H new ATOM 0 HG LEU A 12 16.655 27.514 23.941 1.00 0.00 H new ATOM 0 HD11 LEU A 12 14.381 28.382 23.490 1.00 0.00 H new ATOM 0 HD12 LEU A 12 15.066 27.540 22.080 1.00 0.00 H new ATOM 0 HD13 LEU A 12 13.841 26.735 23.088 1.00 0.00 H new ATOM 0 HD21 LEU A 12 14.904 27.677 25.747 1.00 0.00 H new ATOM 0 HD22 LEU A 12 14.429 25.995 25.409 1.00 0.00 H new ATOM 0 HD23 LEU A 12 16.046 26.349 26.062 1.00 0.00 H new ATOM 172 N SER A 13 19.321 25.748 22.585 1.00 0.00 N ATOM 173 CA SER A 13 20.649 26.377 22.556 1.00 0.00 C ATOM 174 C SER A 13 21.122 26.600 21.119 1.00 0.00 C ATOM 175 O SER A 13 21.545 27.703 20.777 1.00 0.00 O ATOM 176 CB SER A 13 21.689 25.540 23.310 1.00 0.00 C ATOM 177 OG SER A 13 21.346 25.430 24.680 1.00 0.00 O ATOM 0 H SER A 13 19.319 24.830 23.029 1.00 0.00 H new ATOM 0 HA SER A 13 20.551 27.341 23.055 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.755 24.547 22.866 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.673 25.999 23.212 1.00 0.00 H new ATOM 0 HG SER A 13 20.472 24.994 24.765 1.00 0.00 H new ATOM 183 N CYS A 14 21.004 25.588 20.256 1.00 0.00 N ATOM 184 CA CYS A 14 21.403 25.709 18.847 1.00 0.00 C ATOM 185 C CYS A 14 20.431 26.585 18.017 1.00 0.00 C ATOM 186 O CYS A 14 20.860 27.277 17.089 1.00 0.00 O ATOM 187 CB CYS A 14 21.613 24.300 18.264 1.00 0.00 C ATOM 188 SG CYS A 14 22.836 23.295 19.150 1.00 0.00 S ATOM 0 H CYS A 14 20.634 24.671 20.507 1.00 0.00 H new ATOM 0 HA CYS A 14 22.350 26.246 18.792 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.659 23.774 18.266 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.923 24.394 17.223 1.00 0.00 H new ATOM 193 N ARG A 15 19.141 26.658 18.386 1.00 0.00 N ATOM 194 CA ARG A 15 18.124 27.490 17.716 1.00 0.00 C ATOM 195 C ARG A 15 18.457 28.980 17.722 1.00 0.00 C ATOM 196 O ARG A 15 18.207 29.663 16.730 1.00 0.00 O ATOM 197 CB ARG A 15 16.747 27.295 18.383 1.00 0.00 C ATOM 198 CG ARG A 15 15.601 27.539 17.385 1.00 0.00 C ATOM 199 CD ARG A 15 14.977 26.239 16.867 1.00 0.00 C ATOM 200 NE ARG A 15 15.993 25.285 16.386 1.00 0.00 N ATOM 201 CZ ARG A 15 16.046 23.990 16.640 1.00 0.00 C ATOM 202 NH1 ARG A 15 15.088 23.333 17.228 1.00 0.00 N ATOM 203 NH2 ARG A 15 17.101 23.317 16.302 1.00 0.00 N ATOM 0 H ARG A 15 18.767 26.130 19.174 1.00 0.00 H new ATOM 0 HA ARG A 15 18.107 27.157 16.678 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.674 26.284 18.783 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.649 27.979 19.226 1.00 0.00 H new ATOM 0 HG2 ARG A 15 14.829 28.141 17.865 1.00 0.00 H new ATOM 0 HG3 ARG A 15 15.977 28.117 16.541 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.394 25.776 17.663 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.284 26.468 16.057 1.00 0.00 H new ATOM 0 HE ARG A 15 16.733 25.665 15.795 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.240 23.819 17.519 1.00 0.00 H new ATOM 0 HH12 ARG A 15 15.186 22.332 17.398 1.00 0.00 H new ATOM 0 HH21 ARG A 15 17.881 23.788 15.844 1.00 0.00 H new ATOM 0 HH22 ARG A 15 17.151 22.317 16.494 1.00 0.00 H new ATOM 217 N SER A 16 19.042 29.490 18.809 1.00 0.00 N ATOM 218 CA SER A 16 19.384 30.915 18.937 1.00 0.00 C ATOM 219 C SER A 16 20.643 31.337 18.159 1.00 0.00 C ATOM 220 O SER A 16 20.938 32.530 18.110 1.00 0.00 O ATOM 221 CB SER A 16 19.429 31.346 20.408 1.00 0.00 C ATOM 222 OG SER A 16 20.446 30.675 21.131 1.00 0.00 O ATOM 0 H SER A 16 19.293 28.931 19.625 1.00 0.00 H new ATOM 0 HA SER A 16 18.573 31.460 18.454 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.595 32.422 20.465 1.00 0.00 H new ATOM 0 HB3 SER A 16 18.463 31.147 20.873 1.00 0.00 H new ATOM 0 HG SER A 16 20.441 30.980 22.062 1.00 0.00 H new ATOM 228 N LEU A 17 21.335 30.394 17.498 1.00 0.00 N ATOM 229 CA LEU A 17 22.401 30.649 16.509 1.00 0.00 C ATOM 230 C LEU A 17 21.968 30.279 15.069 1.00 0.00 C ATOM 231 O LEU A 17 22.734 30.455 14.115 1.00 0.00 O ATOM 232 CB LEU A 17 23.711 29.925 16.897 1.00 0.00 C ATOM 233 CG LEU A 17 23.953 29.610 18.383 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.208 28.751 18.537 1.00 0.00 C ATOM 235 CD2 LEU A 17 24.139 30.868 19.232 1.00 0.00 C ATOM 0 H LEU A 17 21.163 29.399 17.641 1.00 0.00 H new ATOM 0 HA LEU A 17 22.589 31.723 16.520 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.748 28.985 16.347 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.545 30.533 16.545 1.00 0.00 H new ATOM 0 HG LEU A 17 23.065 29.084 18.734 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.372 28.533 19.592 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.080 27.818 17.989 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.068 29.289 18.140 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.306 30.584 20.271 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.999 31.430 18.867 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.245 31.488 19.164 1.00 0.00 H new ATOM 247 N GLY A 18 20.740 29.763 14.908 1.00 0.00 N ATOM 248 CA GLY A 18 20.113 29.441 13.621 1.00 0.00 C ATOM 249 C GLY A 18 20.387 28.029 13.081 1.00 0.00 C ATOM 250 O GLY A 18 20.490 27.863 11.866 1.00 0.00 O ATOM 0 H GLY A 18 20.135 29.551 15.702 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.035 29.569 13.721 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.453 30.165 12.881 1.00 0.00 H new ATOM 254 N LEU A 19 20.561 27.012 13.935 1.00 0.00 N ATOM 255 CA LEU A 19 20.819 25.633 13.490 1.00 0.00 C ATOM 256 C LEU A 19 20.231 24.538 14.415 1.00 0.00 C ATOM 257 O LEU A 19 19.396 24.803 15.288 1.00 0.00 O ATOM 258 CB LEU A 19 22.319 25.474 13.145 1.00 0.00 C ATOM 259 CG LEU A 19 23.323 25.489 14.307 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.672 24.958 13.812 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.594 26.874 14.880 1.00 0.00 C ATOM 0 H LEU A 19 20.528 27.119 14.949 1.00 0.00 H new ATOM 0 HA LEU A 19 20.257 25.460 12.572 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.442 24.534 12.607 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.591 26.273 12.456 1.00 0.00 H new ATOM 0 HG LEU A 19 22.874 24.875 15.088 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.389 24.966 14.633 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.550 23.938 13.447 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.038 25.591 13.004 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.313 26.796 15.696 1.00 0.00 H new ATOM 0 HD22 LEU A 19 23.999 27.518 14.099 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.664 27.301 15.256 1.00 0.00 H new ATOM 273 N LEU A 20 20.610 23.279 14.172 1.00 0.00 N ATOM 274 CA LEU A 20 20.026 22.066 14.752 1.00 0.00 C ATOM 275 C LEU A 20 20.881 21.527 15.916 1.00 0.00 C ATOM 276 O LEU A 20 22.101 21.687 15.914 1.00 0.00 O ATOM 277 CB LEU A 20 19.861 21.054 13.602 1.00 0.00 C ATOM 278 CG LEU A 20 18.982 19.825 13.892 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.495 20.185 13.928 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.175 18.774 12.801 1.00 0.00 C ATOM 0 H LEU A 20 21.374 23.068 13.530 1.00 0.00 H new ATOM 0 HA LEU A 20 19.053 22.272 15.197 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.442 21.578 12.743 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.851 20.704 13.310 1.00 0.00 H new ATOM 0 HG LEU A 20 19.286 19.442 14.866 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.909 19.290 14.135 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.318 20.924 14.710 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.197 20.598 12.964 1.00 0.00 H new ATOM 0 HD21 LEU A 20 18.549 17.908 13.015 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.894 19.195 11.836 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.221 18.467 12.772 1.00 0.00 H new ATOM 292 N GLY A 21 20.263 20.890 16.913 1.00 0.00 N ATOM 293 CA GLY A 21 20.955 20.261 18.045 1.00 0.00 C ATOM 294 C GLY A 21 21.251 18.768 17.838 1.00 0.00 C ATOM 295 O GLY A 21 20.421 18.030 17.296 1.00 0.00 O ATOM 0 H GLY A 21 19.249 20.794 16.959 1.00 0.00 H new ATOM 0 HA2 GLY A 21 21.893 20.787 18.223 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.348 20.381 18.942 1.00 0.00 H new ATOM 299 N LYS A 22 22.416 18.322 18.325 1.00 0.00 N ATOM 300 CA LYS A 22 22.881 16.938 18.406 1.00 0.00 C ATOM 301 C LYS A 22 23.460 16.621 19.791 1.00 0.00 C ATOM 302 O LYS A 22 24.140 17.450 20.397 1.00 0.00 O ATOM 303 CB LYS A 22 23.951 16.711 17.316 1.00 0.00 C ATOM 304 CG LYS A 22 23.911 15.302 16.731 1.00 0.00 C ATOM 305 CD LYS A 22 22.686 15.104 15.826 1.00 0.00 C ATOM 306 CE LYS A 22 22.515 13.608 15.640 1.00 0.00 C ATOM 307 NZ LYS A 22 21.312 13.259 14.851 1.00 0.00 N ATOM 0 H LYS A 22 23.108 18.971 18.700 1.00 0.00 H new ATOM 0 HA LYS A 22 22.034 16.271 18.247 1.00 0.00 H new ATOM 0 HB2 LYS A 22 23.806 17.436 16.515 1.00 0.00 H new ATOM 0 HB3 LYS A 22 24.938 16.896 17.739 1.00 0.00 H new ATOM 0 HG2 LYS A 22 24.821 15.118 16.159 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.889 14.571 17.540 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.796 15.541 16.279 1.00 0.00 H new ATOM 0 HD3 LYS A 22 22.831 15.599 14.866 1.00 0.00 H new ATOM 0 HE2 LYS A 22 23.398 13.205 15.144 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.453 13.130 16.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 21.247 12.225 14.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 20.464 13.617 15.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 21.379 13.689 13.907 1.00 0.00 H new ATOM 321 N CYS A 23 23.223 15.402 20.263 1.00 0.00 N ATOM 322 CA CYS A 23 23.795 14.840 21.482 1.00 0.00 C ATOM 323 C CYS A 23 24.887 13.818 21.122 1.00 0.00 C ATOM 324 O CYS A 23 24.601 12.776 20.516 1.00 0.00 O ATOM 325 CB CYS A 23 22.663 14.217 22.302 1.00 0.00 C ATOM 326 SG CYS A 23 23.143 13.737 23.974 1.00 0.00 S ATOM 0 H CYS A 23 22.600 14.750 19.786 1.00 0.00 H new ATOM 0 HA CYS A 23 24.271 15.614 22.084 1.00 0.00 H new ATOM 0 HB2 CYS A 23 21.839 14.928 22.362 1.00 0.00 H new ATOM 0 HB3 CYS A 23 22.289 13.338 21.776 1.00 0.00 H new ATOM 0 HG CYS A 23 22.119 13.223 24.589 1.00 0.00 H new ATOM 331 N ILE A 24 26.144 14.126 21.455 1.00 0.00 N ATOM 332 CA ILE A 24 27.325 13.322 21.090 1.00 0.00 C ATOM 333 C ILE A 24 28.230 13.210 22.320 1.00 0.00 C ATOM 334 O ILE A 24 28.659 14.228 22.867 1.00 0.00 O ATOM 335 CB ILE A 24 28.089 13.946 19.891 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.180 14.189 18.662 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.279 13.042 19.510 1.00 0.00 C ATOM 338 CD1 ILE A 24 27.850 15.001 17.547 1.00 0.00 C ATOM 0 H ILE A 24 26.379 14.957 21.997 1.00 0.00 H new ATOM 0 HA ILE A 24 27.004 12.329 20.774 1.00 0.00 H new ATOM 0 HB ILE A 24 28.451 14.924 20.207 1.00 0.00 H new ATOM 0 HG12 ILE A 24 26.865 13.226 18.259 1.00 0.00 H new ATOM 0 HG13 ILE A 24 26.278 14.709 18.986 1.00 0.00 H new ATOM 0 HG21 ILE A 24 29.815 13.481 18.668 1.00 0.00 H new ATOM 0 HG22 ILE A 24 29.954 12.950 20.361 1.00 0.00 H new ATOM 0 HG23 ILE A 24 28.911 12.055 19.231 1.00 0.00 H new ATOM 0 HD11 ILE A 24 27.151 15.130 16.720 1.00 0.00 H new ATOM 0 HD12 ILE A 24 28.140 15.978 17.933 1.00 0.00 H new ATOM 0 HD13 ILE A 24 28.736 14.473 17.194 1.00 0.00 H new ATOM 350 N GLY A 25 28.517 11.987 22.772 1.00 0.00 N ATOM 351 CA GLY A 25 29.335 11.755 23.970 1.00 0.00 C ATOM 352 C GLY A 25 28.800 12.462 25.223 1.00 0.00 C ATOM 353 O GLY A 25 29.579 12.983 26.020 1.00 0.00 O ATOM 0 H GLY A 25 28.192 11.131 22.322 1.00 0.00 H new ATOM 0 HA2 GLY A 25 29.388 10.683 24.162 1.00 0.00 H new ATOM 0 HA3 GLY A 25 30.352 12.095 23.777 1.00 0.00 H new ATOM 357 N GLU A 26 27.477 12.550 25.359 1.00 0.00 N ATOM 358 CA GLU A 26 26.752 13.225 26.447 1.00 0.00 C ATOM 359 C GLU A 26 27.060 14.734 26.625 1.00 0.00 C ATOM 360 O GLU A 26 26.743 15.319 27.664 1.00 0.00 O ATOM 361 CB GLU A 26 26.805 12.391 27.742 1.00 0.00 C ATOM 362 CG GLU A 26 26.223 10.982 27.541 1.00 0.00 C ATOM 363 CD GLU A 26 26.317 10.132 28.808 1.00 0.00 C ATOM 364 OE1 GLU A 26 27.406 9.560 29.052 1.00 0.00 O ATOM 365 OE2 GLU A 26 25.300 9.956 29.531 1.00 0.00 O ATOM 0 H GLU A 26 26.843 12.131 24.678 1.00 0.00 H new ATOM 0 HA GLU A 26 25.708 13.263 26.137 1.00 0.00 H new ATOM 0 HB2 GLU A 26 27.838 12.312 28.081 1.00 0.00 H new ATOM 0 HB3 GLU A 26 26.250 12.904 28.527 1.00 0.00 H new ATOM 0 HG2 GLU A 26 25.180 11.062 27.236 1.00 0.00 H new ATOM 0 HG3 GLU A 26 26.755 10.483 26.731 1.00 0.00 H new ATOM 372 N GLU A 27 27.583 15.403 25.592 1.00 0.00 N ATOM 373 CA GLU A 27 27.597 16.871 25.458 1.00 0.00 C ATOM 374 C GLU A 27 26.792 17.339 24.233 1.00 0.00 C ATOM 375 O GLU A 27 26.636 16.620 23.239 1.00 0.00 O ATOM 376 CB GLU A 27 29.033 17.443 25.423 1.00 0.00 C ATOM 377 CG GLU A 27 29.709 17.489 26.804 1.00 0.00 C ATOM 378 CD GLU A 27 30.906 18.453 26.842 1.00 0.00 C ATOM 379 OE1 GLU A 27 31.803 18.360 25.971 1.00 0.00 O ATOM 380 OE2 GLU A 27 30.986 19.303 27.763 1.00 0.00 O ATOM 0 H GLU A 27 28.021 14.929 24.802 1.00 0.00 H new ATOM 0 HA GLU A 27 27.111 17.265 26.351 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.640 16.838 24.750 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.004 18.450 25.008 1.00 0.00 H new ATOM 0 HG2 GLU A 27 28.978 17.793 27.553 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.044 16.488 27.074 1.00 0.00 H new ATOM 387 N CYS A 28 26.305 18.579 24.287 1.00 0.00 N ATOM 388 CA CYS A 28 25.605 19.233 23.183 1.00 0.00 C ATOM 389 C CYS A 28 26.589 19.729 22.112 1.00 0.00 C ATOM 390 O CYS A 28 27.613 20.343 22.426 1.00 0.00 O ATOM 391 CB CYS A 28 24.772 20.387 23.746 1.00 0.00 C ATOM 392 SG CYS A 28 23.947 21.432 22.517 1.00 0.00 S ATOM 0 H CYS A 28 26.388 19.168 25.116 1.00 0.00 H new ATOM 0 HA CYS A 28 24.947 18.513 22.696 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.014 19.973 24.412 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.421 21.017 24.354 1.00 0.00 H new ATOM 397 N LYS A 29 26.257 19.483 20.842 1.00 0.00 N ATOM 398 CA LYS A 29 26.986 19.948 19.651 1.00 0.00 C ATOM 399 C LYS A 29 25.971 20.356 18.579 1.00 0.00 C ATOM 400 O LYS A 29 25.068 19.586 18.261 1.00 0.00 O ATOM 401 CB LYS A 29 27.925 18.811 19.199 1.00 0.00 C ATOM 402 CG LYS A 29 28.571 18.952 17.811 1.00 0.00 C ATOM 403 CD LYS A 29 29.430 20.210 17.613 1.00 0.00 C ATOM 404 CE LYS A 29 30.201 20.181 16.283 1.00 0.00 C ATOM 405 NZ LYS A 29 29.312 19.949 15.118 1.00 0.00 N ATOM 0 H LYS A 29 25.435 18.929 20.601 1.00 0.00 H new ATOM 0 HA LYS A 29 27.599 20.826 19.856 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.722 18.716 19.936 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.361 17.878 19.218 1.00 0.00 H new ATOM 0 HG2 LYS A 29 29.192 18.075 17.626 1.00 0.00 H new ATOM 0 HG3 LYS A 29 27.782 18.948 17.059 1.00 0.00 H new ATOM 0 HD2 LYS A 29 28.791 21.093 17.642 1.00 0.00 H new ATOM 0 HD3 LYS A 29 30.136 20.300 18.439 1.00 0.00 H new ATOM 0 HE2 LYS A 29 30.728 21.126 16.151 1.00 0.00 H new ATOM 0 HE3 LYS A 29 30.957 19.397 16.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 29.795 20.251 14.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 29.082 18.937 15.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 28.436 20.497 15.235 1.00 0.00 H new ATOM 419 N CYS A 30 26.103 21.557 18.017 1.00 0.00 N ATOM 420 CA CYS A 30 25.188 22.023 16.972 1.00 0.00 C ATOM 421 C CYS A 30 25.630 21.574 15.568 1.00 0.00 C ATOM 422 O CYS A 30 26.824 21.463 15.264 1.00 0.00 O ATOM 423 CB CYS A 30 24.962 23.535 17.070 1.00 0.00 C ATOM 424 SG CYS A 30 24.600 24.191 18.715 1.00 0.00 S ATOM 0 H CYS A 30 26.833 22.225 18.266 1.00 0.00 H new ATOM 0 HA CYS A 30 24.223 21.547 17.143 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.851 24.038 16.690 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.138 23.800 16.408 1.00 0.00 H new ATOM 429 N VAL A 31 24.649 21.312 14.708 1.00 0.00 N ATOM 430 CA VAL A 31 24.775 20.682 13.383 1.00 0.00 C ATOM 431 C VAL A 31 23.836 21.348 12.368 1.00 0.00 C ATOM 432 O VAL A 31 22.895 22.038 12.769 1.00 0.00 O ATOM 433 CB VAL A 31 24.470 19.170 13.467 1.00 0.00 C ATOM 434 CG1 VAL A 31 25.654 18.423 14.077 1.00 0.00 C ATOM 435 CG2 VAL A 31 23.188 18.827 14.228 1.00 0.00 C ATOM 0 H VAL A 31 23.680 21.546 14.926 1.00 0.00 H new ATOM 0 HA VAL A 31 25.803 20.816 13.047 1.00 0.00 H new ATOM 0 HB VAL A 31 24.306 18.846 12.439 1.00 0.00 H new ATOM 0 HG11 VAL A 31 25.425 17.359 14.130 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.538 18.573 13.457 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.846 18.803 15.080 1.00 0.00 H new ATOM 0 HG21 VAL A 31 23.050 17.746 14.239 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.263 19.194 15.252 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.336 19.297 13.736 1.00 0.00 H new ATOM 445 N PRO A 32 24.066 21.181 11.055 1.00 0.00 N ATOM 446 CA PRO A 32 23.154 21.672 10.032 1.00 0.00 C ATOM 447 C PRO A 32 21.783 20.987 10.043 1.00 0.00 C ATOM 448 O PRO A 32 21.641 19.815 10.407 1.00 0.00 O ATOM 449 CB PRO A 32 23.869 21.448 8.698 1.00 0.00 C ATOM 450 CG PRO A 32 24.791 20.270 8.995 1.00 0.00 C ATOM 451 CD PRO A 32 25.213 20.540 10.430 1.00 0.00 C ATOM 0 HA PRO A 32 22.929 22.723 10.215 1.00 0.00 H new ATOM 0 HB2 PRO A 32 23.166 21.218 7.897 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.429 22.330 8.387 1.00 0.00 H new ATOM 0 HG2 PRO A 32 24.275 19.315 8.896 1.00 0.00 H new ATOM 0 HG3 PRO A 32 25.645 20.242 8.319 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.474 19.615 10.944 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.092 21.184 10.467 1.00 0.00 H new ATOM 459 N TYR A 33 20.800 21.738 9.544 1.00 0.00 N ATOM 460 CA TYR A 33 19.487 21.247 9.091 1.00 0.00 C ATOM 461 C TYR A 33 19.591 20.459 7.783 1.00 0.00 C ATOM 462 O TYR A 33 18.745 19.553 7.571 1.00 0.00 O ATOM 463 CB TYR A 33 18.530 22.437 8.900 1.00 0.00 C ATOM 464 CG TYR A 33 17.896 22.992 10.158 1.00 0.00 C ATOM 465 CD1 TYR A 33 16.755 22.362 10.692 1.00 0.00 C ATOM 466 CD2 TYR A 33 18.372 24.189 10.727 1.00 0.00 C ATOM 467 CE1 TYR A 33 16.070 22.941 11.778 1.00 0.00 C ATOM 468 CE2 TYR A 33 17.683 24.776 11.808 1.00 0.00 C ATOM 469 CZ TYR A 33 16.524 24.158 12.326 1.00 0.00 C ATOM 470 OH TYR A 33 15.822 24.747 13.328 1.00 0.00 O ATOM 471 OXT TYR A 33 20.429 20.802 6.925 1.00 0.00 O ATOM 0 H TYR A 33 20.896 22.748 9.438 1.00 0.00 H new ATOM 0 HA TYR A 33 19.102 20.573 9.856 1.00 0.00 H new ATOM 0 HB2 TYR A 33 19.077 23.241 8.408 1.00 0.00 H new ATOM 0 HB3 TYR A 33 17.734 22.131 8.221 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.405 21.433 10.268 1.00 0.00 H new ATOM 0 HD2 TYR A 33 19.263 24.657 10.336 1.00 0.00 H new ATOM 0 HE1 TYR A 33 15.199 22.454 12.190 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.042 25.699 12.240 1.00 0.00 H new ATOM 0 HH TYR A 33 16.268 25.578 13.595 1.00 0.00 H new