USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 222 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 4 ASN : amide:sc= 0.472 K(o=0.47,f=-6.5!) USER MOD Single : A 11 SER OG : rot 71:sc= 0.713 USER MOD Single : A 14 SER OG : rot -63:sc= 1.29 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.767 K(o=-0.77,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 15.703 26.201 18.241 1.00 0.00 N ATOM 34 CA CYS A 3 16.819 26.713 19.035 1.00 0.00 C ATOM 35 C CYS A 3 17.321 28.096 18.578 1.00 0.00 C ATOM 36 O CYS A 3 16.925 28.613 17.528 1.00 0.00 O ATOM 37 CB CYS A 3 17.938 25.666 19.006 1.00 0.00 C ATOM 38 SG CYS A 3 18.807 25.400 17.437 1.00 0.00 S ATOM 0 HA CYS A 3 16.471 26.874 20.055 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.678 25.946 19.755 1.00 0.00 H new ATOM 0 HB3 CYS A 3 17.513 24.712 19.319 1.00 0.00 H new ATOM 43 N ASN A 4 18.225 28.677 19.376 1.00 0.00 N ATOM 44 CA ASN A 4 18.998 29.849 19.036 1.00 0.00 C ATOM 45 C ASN A 4 20.426 29.717 19.587 1.00 0.00 C ATOM 46 O ASN A 4 20.662 29.863 20.788 1.00 0.00 O ATOM 47 CB ASN A 4 18.292 31.087 19.597 1.00 0.00 C ATOM 48 CG ASN A 4 18.915 32.309 19.019 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.613 33.066 19.672 1.00 0.00 O ATOM 50 ND2 ASN A 4 18.751 32.462 17.742 1.00 0.00 N ATOM 0 H ASN A 4 18.436 28.321 20.308 1.00 0.00 H new ATOM 0 HA ASN A 4 19.073 29.949 17.953 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.230 31.056 19.354 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.370 31.104 20.684 1.00 0.00 H new ATOM 0 HD21 ASN A 4 19.212 33.232 17.257 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.161 31.812 17.222 1.00 0.00 H new ATOM 57 N LEU A 5 21.384 29.453 18.702 1.00 0.00 N ATOM 58 CA LEU A 5 22.800 29.266 19.026 1.00 0.00 C ATOM 59 C LEU A 5 23.370 30.507 19.737 1.00 0.00 C ATOM 60 O LEU A 5 24.032 30.362 20.765 1.00 0.00 O ATOM 61 CB LEU A 5 23.550 28.911 17.722 1.00 0.00 C ATOM 62 CG LEU A 5 24.659 27.859 17.888 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.026 27.251 16.534 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.927 28.447 18.500 1.00 0.00 C ATOM 0 H LEU A 5 21.191 29.360 17.705 1.00 0.00 H new ATOM 0 HA LEU A 5 22.930 28.444 19.730 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.828 28.547 16.991 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.989 29.820 17.311 1.00 0.00 H new ATOM 0 HG LEU A 5 24.263 27.097 18.560 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.812 26.508 16.670 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.148 26.774 16.099 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.380 28.037 15.866 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.680 27.665 18.597 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.308 29.240 17.856 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.700 28.856 19.484 1.00 0.00 H new ATOM 76 N ARG A 6 23.018 31.721 19.280 1.00 0.00 N ATOM 77 CA ARG A 6 23.375 32.990 19.948 1.00 0.00 C ATOM 78 C ARG A 6 22.904 33.035 21.408 1.00 0.00 C ATOM 79 O ARG A 6 23.714 33.304 22.295 1.00 0.00 O ATOM 80 CB ARG A 6 22.842 34.181 19.117 1.00 0.00 C ATOM 81 CG ARG A 6 22.897 35.582 19.769 1.00 0.00 C ATOM 82 CD ARG A 6 24.266 36.278 19.754 1.00 0.00 C ATOM 83 NE ARG A 6 25.329 35.470 20.375 1.00 0.00 N ATOM 84 CZ ARG A 6 26.119 35.783 21.383 1.00 0.00 C ATOM 85 NH1 ARG A 6 26.009 36.868 22.093 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 27.090 34.989 21.715 1.00 0.00 N ATOM 0 H ARG A 6 22.472 31.853 18.428 1.00 0.00 H new ATOM 0 HA ARG A 6 24.462 33.062 19.994 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.405 34.221 18.185 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.805 33.972 18.854 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.179 36.226 19.261 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.568 35.492 20.804 1.00 0.00 H new ATOM 0 HD2 ARG A 6 24.542 36.502 18.724 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.189 37.231 20.278 1.00 0.00 H new ATOM 0 HE ARG A 6 25.473 34.544 19.971 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.274 37.543 21.883 1.00 0.00 H new ATOM 0 HH12 ARG A 6 26.658 37.044 22.860 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.241 34.124 21.196 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.702 35.230 22.495 1.00 0.00 H new ATOM 100 N ARG A 7 21.629 32.740 21.693 1.00 0.00 N ATOM 101 CA ARG A 7 21.099 32.767 23.072 1.00 0.00 C ATOM 102 C ARG A 7 21.664 31.645 23.949 1.00 0.00 C ATOM 103 O ARG A 7 21.891 31.827 25.147 1.00 0.00 O ATOM 104 CB ARG A 7 19.573 32.682 22.986 1.00 0.00 C ATOM 105 CG ARG A 7 18.866 32.965 24.317 1.00 0.00 C ATOM 106 CD ARG A 7 17.374 32.665 24.177 1.00 0.00 C ATOM 107 NE ARG A 7 16.720 33.543 23.188 1.00 0.00 N ATOM 108 CZ ARG A 7 15.841 33.190 22.268 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.464 31.961 22.062 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.295 34.062 21.479 1.00 0.00 N ATOM 0 H ARG A 7 20.940 32.479 20.988 1.00 0.00 H new ATOM 0 HA ARG A 7 21.409 33.695 23.552 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.220 33.392 22.238 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.292 31.688 22.639 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.298 32.352 25.108 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.013 34.006 24.605 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.240 31.624 23.881 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.888 32.786 25.145 1.00 0.00 H new ATOM 0 HE ARG A 7 16.975 34.530 23.218 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.853 31.207 22.628 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.780 31.752 21.335 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.542 35.048 21.560 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.619 33.762 20.777 1.00 0.00 H new ATOM 124 N CYS A 8 21.928 30.490 23.347 1.00 0.00 N ATOM 125 CA CYS A 8 22.563 29.352 24.000 1.00 0.00 C ATOM 126 C CYS A 8 24.021 29.653 24.404 1.00 0.00 C ATOM 127 O CYS A 8 24.437 29.332 25.514 1.00 0.00 O ATOM 128 CB CYS A 8 22.453 28.177 23.032 1.00 0.00 C ATOM 129 SG CYS A 8 23.048 26.594 23.659 1.00 0.00 S ATOM 0 H CYS A 8 21.701 30.316 22.368 1.00 0.00 H new ATOM 0 HA CYS A 8 22.062 29.116 24.939 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.408 28.064 22.743 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.009 28.421 22.127 1.00 0.00 H new ATOM 134 N GLU A 9 24.788 30.356 23.563 1.00 0.00 N ATOM 135 CA GLU A 9 26.119 30.863 23.926 1.00 0.00 C ATOM 136 C GLU A 9 26.088 31.817 25.126 1.00 0.00 C ATOM 137 O GLU A 9 26.911 31.657 26.028 1.00 0.00 O ATOM 138 CB GLU A 9 26.774 31.591 22.744 1.00 0.00 C ATOM 139 CG GLU A 9 27.355 30.646 21.693 1.00 0.00 C ATOM 140 CD GLU A 9 28.072 31.427 20.581 1.00 0.00 C ATOM 141 OE1 GLU A 9 27.758 32.616 20.314 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.002 30.843 19.977 1.00 0.00 O1- ATOM 0 H GLU A 9 24.505 30.590 22.611 1.00 0.00 H new ATOM 0 HA GLU A 9 26.703 29.984 24.200 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.035 32.238 22.271 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.568 32.236 23.120 1.00 0.00 H new ATOM 0 HG2 GLU A 9 28.054 29.957 22.166 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.556 30.043 21.261 1.00 0.00 H new ATOM 149 N LEU A 10 25.145 32.768 25.175 1.00 0.00 N ATOM 150 CA LEU A 10 24.966 33.673 26.322 1.00 0.00 C ATOM 151 C LEU A 10 24.615 32.894 27.594 1.00 0.00 C ATOM 152 O LEU A 10 25.172 33.146 28.658 1.00 0.00 O ATOM 153 CB LEU A 10 23.856 34.694 26.015 1.00 0.00 C ATOM 154 CG LEU A 10 24.198 35.700 24.908 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.935 36.444 24.480 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.233 36.723 25.381 1.00 0.00 C ATOM 0 H LEU A 10 24.482 32.933 24.418 1.00 0.00 H new ATOM 0 HA LEU A 10 25.908 34.195 26.491 1.00 0.00 H new ATOM 0 HB2 LEU A 10 22.953 34.154 25.730 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.624 35.243 26.927 1.00 0.00 H new ATOM 0 HG LEU A 10 24.615 35.141 24.070 1.00 0.00 H new ATOM 0 HD11 LEU A 10 23.182 37.158 23.694 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.202 35.730 24.105 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.519 36.976 25.335 1.00 0.00 H new ATOM 0 HD21 LEU A 10 25.452 37.420 24.572 1.00 0.00 H new ATOM 0 HD22 LEU A 10 24.838 37.272 26.236 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.148 36.207 25.673 1.00 0.00 H new ATOM 168 N SER A 11 23.751 31.886 27.464 1.00 0.00 N ATOM 169 CA SER A 11 23.397 31.000 28.573 1.00 0.00 C ATOM 170 C SER A 11 24.625 30.259 29.114 1.00 0.00 C ATOM 171 O SER A 11 24.900 30.294 30.313 1.00 0.00 O ATOM 172 CB SER A 11 22.321 30.000 28.143 1.00 0.00 C ATOM 173 OG SER A 11 21.148 30.671 27.710 1.00 0.00 O ATOM 0 H SER A 11 23.278 31.661 26.589 1.00 0.00 H new ATOM 0 HA SER A 11 22.999 31.621 29.375 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.703 29.372 27.338 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.080 29.339 28.976 1.00 0.00 H new ATOM 0 HG SER A 11 21.320 31.109 26.850 1.00 0.00 H new ATOM 179 N CYS A 12 25.426 29.647 28.237 1.00 0.00 N ATOM 180 CA CYS A 12 26.649 28.948 28.634 1.00 0.00 C ATOM 181 C CYS A 12 27.769 29.888 29.121 1.00 0.00 C ATOM 182 O CYS A 12 28.581 29.469 29.948 1.00 0.00 O ATOM 183 CB CYS A 12 27.137 28.077 27.475 1.00 0.00 C ATOM 184 SG CYS A 12 25.957 26.823 26.914 1.00 0.00 S ATOM 0 H CYS A 12 25.244 29.623 27.234 1.00 0.00 H new ATOM 0 HA CYS A 12 26.396 28.325 29.492 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.385 28.724 26.633 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.058 27.579 27.777 1.00 0.00 H new ATOM 189 N ARG A 13 27.802 31.159 28.686 1.00 0.00 N ATOM 190 CA ARG A 13 28.787 32.167 29.128 1.00 0.00 C ATOM 191 C ARG A 13 28.771 32.364 30.645 1.00 0.00 C ATOM 192 O ARG A 13 29.835 32.584 31.222 1.00 0.00 O ATOM 193 CB ARG A 13 28.531 33.504 28.405 1.00 0.00 C ATOM 194 CG ARG A 13 29.600 34.568 28.713 1.00 0.00 C ATOM 195 CD ARG A 13 29.336 35.897 27.998 1.00 0.00 C ATOM 196 NE ARG A 13 28.094 36.547 28.460 1.00 0.00 N ATOM 197 CZ ARG A 13 27.601 37.693 28.028 1.00 0.00 C ATOM 198 NH1 ARG A 13 28.219 38.417 27.142 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.465 38.137 28.469 1.00 0.00 N ATOM 0 H ARG A 13 27.135 31.523 28.006 1.00 0.00 H new ATOM 0 HA ARG A 13 29.779 31.798 28.865 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.500 33.329 27.330 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.552 33.886 28.695 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.636 34.740 29.789 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.579 34.190 28.418 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.178 36.569 28.164 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.274 35.723 26.924 1.00 0.00 H new ATOM 0 HE ARG A 13 27.564 36.063 29.185 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.111 38.104 26.760 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.811 39.298 26.829 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.940 37.599 29.159 1.00 0.00 H new ATOM 0 HH22 ARG A 13 26.096 39.024 28.126 1.00 0.00 H new ATOM 213 N SER A 14 27.620 32.181 31.297 1.00 0.00 N ATOM 214 CA SER A 14 27.484 32.248 32.758 1.00 0.00 C ATOM 215 C SER A 14 28.284 31.174 33.505 1.00 0.00 C ATOM 216 O SER A 14 28.770 31.416 34.613 1.00 0.00 O ATOM 217 CB SER A 14 26.009 32.118 33.132 1.00 0.00 C ATOM 218 OG SER A 14 25.484 30.825 32.862 1.00 0.00 O ATOM 0 H SER A 14 26.742 31.979 30.819 1.00 0.00 H new ATOM 0 HA SER A 14 27.892 33.212 33.063 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.887 32.341 34.192 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.432 32.861 32.582 1.00 0.00 H new ATOM 0 HG SER A 14 25.529 30.648 31.899 1.00 0.00 H new ATOM 224 N LEU A 15 28.439 30.002 32.881 1.00 0.00 N ATOM 225 CA LEU A 15 29.269 28.874 33.317 1.00 0.00 C ATOM 226 C LEU A 15 30.703 28.963 32.751 1.00 0.00 C ATOM 227 O LEU A 15 31.579 28.190 33.141 1.00 0.00 O ATOM 228 CB LEU A 15 28.583 27.566 32.864 1.00 0.00 C ATOM 229 CG LEU A 15 27.094 27.410 33.233 1.00 0.00 C ATOM 230 CD1 LEU A 15 26.579 26.055 32.748 1.00 0.00 C ATOM 231 CD2 LEU A 15 26.859 27.522 34.738 1.00 0.00 C ATOM 0 H LEU A 15 27.958 29.803 32.004 1.00 0.00 H new ATOM 0 HA LEU A 15 29.361 28.897 34.403 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.677 27.488 31.781 1.00 0.00 H new ATOM 0 HB3 LEU A 15 29.131 26.727 33.292 1.00 0.00 H new ATOM 0 HG LEU A 15 26.553 28.221 32.745 1.00 0.00 H new ATOM 0 HD11 LEU A 15 25.527 25.950 33.011 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.690 25.990 31.666 1.00 0.00 H new ATOM 0 HD13 LEU A 15 27.152 25.257 33.221 1.00 0.00 H new ATOM 0 HD21 LEU A 15 25.796 27.406 34.950 1.00 0.00 H new ATOM 0 HD22 LEU A 15 27.419 26.741 35.253 1.00 0.00 H new ATOM 0 HD23 LEU A 15 27.194 28.499 35.087 1.00 0.00 H new ATOM 243 N GLY A 16 30.940 29.879 31.807 1.00 0.00 N ATOM 244 CA GLY A 16 32.208 30.040 31.082 1.00 0.00 C ATOM 245 C GLY A 16 32.358 29.071 29.906 1.00 0.00 C ATOM 246 O GLY A 16 33.478 28.843 29.438 1.00 0.00 O ATOM 0 H GLY A 16 30.232 30.552 31.515 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.281 31.063 30.713 1.00 0.00 H new ATOM 0 HA3 GLY A 16 33.036 29.892 31.775 1.00 0.00 H new ATOM 250 N LEU A 17 31.242 28.473 29.464 1.00 0.00 N ATOM 251 CA LEU A 17 31.181 27.414 28.458 1.00 0.00 C ATOM 252 C LEU A 17 30.672 27.898 27.088 1.00 0.00 C ATOM 253 O LEU A 17 30.158 29.012 26.939 1.00 0.00 O ATOM 254 CB LEU A 17 30.329 26.232 28.968 1.00 0.00 C ATOM 255 CG LEU A 17 30.698 25.650 30.334 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.815 24.441 30.647 1.00 0.00 C ATOM 257 CD2 LEU A 17 32.159 25.218 30.433 1.00 0.00 C ATOM 0 H LEU A 17 30.320 28.729 29.816 1.00 0.00 H new ATOM 0 HA LEU A 17 32.207 27.081 28.301 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.289 26.556 29.007 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.386 25.431 28.231 1.00 0.00 H new ATOM 0 HG LEU A 17 30.538 26.452 31.055 1.00 0.00 H new ATOM 0 HD11 LEU A 17 30.086 24.035 31.621 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.769 24.748 30.660 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.959 23.677 29.883 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.353 24.815 31.427 1.00 0.00 H new ATOM 0 HD22 LEU A 17 32.364 24.452 29.685 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.805 26.078 30.258 1.00 0.00 H new ATOM 269 N LEU A 18 30.771 27.019 26.089 1.00 0.00 N ATOM 270 CA LEU A 18 30.373 27.262 24.698 1.00 0.00 C ATOM 271 C LEU A 18 29.073 26.523 24.364 1.00 0.00 C ATOM 272 O LEU A 18 28.977 25.324 24.609 1.00 0.00 O ATOM 273 CB LEU A 18 31.509 26.807 23.765 1.00 0.00 C ATOM 274 CG LEU A 18 32.886 27.413 24.093 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.916 26.927 23.080 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.865 28.940 24.055 1.00 0.00 C ATOM 0 H LEU A 18 31.145 26.081 26.231 1.00 0.00 H new ATOM 0 HA LEU A 18 30.191 28.328 24.558 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.585 25.720 23.808 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.246 27.067 22.740 1.00 0.00 H new ATOM 0 HG LEU A 18 33.146 27.092 25.102 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.889 27.358 23.315 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.981 25.840 23.120 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.615 27.235 22.079 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.857 29.324 24.293 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.575 29.275 23.059 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.148 29.312 24.786 1.00 0.00 H new ATOM 288 N GLY A 19 28.079 27.224 23.815 1.00 0.00 N ATOM 289 CA GLY A 19 26.790 26.635 23.429 1.00 0.00 C ATOM 290 C GLY A 19 26.758 26.185 21.965 1.00 0.00 C ATOM 291 O GLY A 19 27.140 26.963 21.087 1.00 0.00 O ATOM 0 H GLY A 19 28.144 28.224 23.623 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.579 25.780 24.072 1.00 0.00 H new ATOM 0 HA3 GLY A 19 25.997 27.364 23.598 1.00 0.00 H new ATOM 295 N LYS A 20 26.287 24.957 21.692 1.00 0.00 N ATOM 296 CA LYS A 20 26.104 24.404 20.331 1.00 0.00 C ATOM 297 C LYS A 20 24.741 23.715 20.166 1.00 0.00 C ATOM 298 O LYS A 20 24.424 22.806 20.937 1.00 0.00 O ATOM 299 CB LYS A 20 27.209 23.378 20.061 1.00 0.00 C ATOM 300 CG LYS A 20 28.634 23.954 20.101 1.00 0.00 C ATOM 301 CD LYS A 20 29.640 22.819 20.301 1.00 0.00 C ATOM 302 CE LYS A 20 29.647 21.845 19.115 1.00 0.00 C ATOM 303 NZ LYS A 20 30.775 20.893 19.188 1.00 0.00 N1+ ATOM 0 H LYS A 20 26.015 24.302 22.426 1.00 0.00 H new ATOM 0 HA LYS A 20 26.151 25.232 19.624 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.133 22.578 20.797 1.00 0.00 H new ATOM 0 HB3 LYS A 20 27.039 22.928 19.083 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.849 24.485 19.174 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.722 24.678 20.911 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.638 23.237 20.433 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.398 22.276 21.215 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.707 21.293 19.094 1.00 0.00 H new ATOM 0 HE3 LYS A 20 29.707 22.408 18.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.743 20.253 18.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.673 21.418 19.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.704 20.337 20.064 1.00 0.00 H new ATOM 317 N CYS A 21 23.954 24.120 19.163 1.00 0.00 N ATOM 318 CA CYS A 21 22.658 23.495 18.853 1.00 0.00 C ATOM 319 C CYS A 21 22.775 22.317 17.870 1.00 0.00 C ATOM 320 O CYS A 21 23.524 22.388 16.891 1.00 0.00 O ATOM 321 CB CYS A 21 21.655 24.541 18.324 1.00 0.00 C ATOM 322 SG CYS A 21 20.036 23.835 17.873 1.00 0.00 S ATOM 0 H CYS A 21 24.196 24.891 18.541 1.00 0.00 H new ATOM 0 HA CYS A 21 22.285 23.085 19.791 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.509 25.309 19.084 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.083 25.034 17.451 1.00 0.00 H new ATOM 327 N ILE A 22 21.984 21.270 18.128 1.00 0.00 N ATOM 328 CA ILE A 22 21.714 20.135 17.227 1.00 0.00 C ATOM 329 C ILE A 22 20.191 20.005 17.066 1.00 0.00 C ATOM 330 O ILE A 22 19.467 19.723 18.027 1.00 0.00 O ATOM 331 CB ILE A 22 22.349 18.821 17.746 1.00 0.00 C ATOM 332 CG1 ILE A 22 23.889 18.935 17.736 1.00 0.00 C ATOM 333 CG2 ILE A 22 21.877 17.618 16.904 1.00 0.00 C ATOM 334 CD1 ILE A 22 24.608 17.719 18.333 1.00 0.00 C ATOM 0 H ILE A 22 21.488 21.183 19.015 1.00 0.00 H new ATOM 0 HA ILE A 22 22.173 20.323 16.256 1.00 0.00 H new ATOM 0 HB ILE A 22 22.023 18.656 18.773 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.226 19.076 16.709 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.181 19.826 18.292 1.00 0.00 H new ATOM 0 HG21 ILE A 22 22.335 16.705 17.285 1.00 0.00 H new ATOM 0 HG22 ILE A 22 20.792 17.533 16.966 1.00 0.00 H new ATOM 0 HG23 ILE A 22 22.170 17.764 15.864 1.00 0.00 H new ATOM 0 HD11 ILE A 22 25.686 17.876 18.289 1.00 0.00 H new ATOM 0 HD12 ILE A 22 24.302 17.589 19.371 1.00 0.00 H new ATOM 0 HD13 ILE A 22 24.348 16.827 17.763 1.00 0.00 H new ATOM 346 N GLY A 23 19.707 20.216 15.840 1.00 0.00 N ATOM 347 CA GLY A 23 18.288 20.170 15.473 1.00 0.00 C ATOM 348 C GLY A 23 17.480 21.301 16.117 1.00 0.00 C ATOM 349 O GLY A 23 17.205 22.324 15.486 1.00 0.00 O ATOM 0 H GLY A 23 20.312 20.431 15.048 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.194 20.232 14.389 1.00 0.00 H new ATOM 0 HA3 GLY A 23 17.869 19.210 15.775 1.00 0.00 H new ATOM 353 N GLU A 24 17.138 21.109 17.390 1.00 0.00 N ATOM 354 CA GLU A 24 16.357 22.021 18.242 1.00 0.00 C ATOM 355 C GLU A 24 16.769 22.004 19.731 1.00 0.00 C ATOM 356 O GLU A 24 16.234 22.792 20.518 1.00 0.00 O ATOM 357 CB GLU A 24 14.860 21.707 18.080 1.00 0.00 C ATOM 358 CG GLU A 24 14.432 20.328 18.599 1.00 0.00 C ATOM 359 CD GLU A 24 13.047 19.954 18.057 1.00 0.00 C ATOM 360 OE1 GLU A 24 12.961 19.405 16.934 1.00 0.00 O ATOM 361 OE2 GLU A 24 12.036 20.233 18.747 1.00 0.00 O1- ATOM 0 H GLU A 24 17.413 20.263 17.890 1.00 0.00 H new ATOM 0 HA GLU A 24 16.571 23.034 17.902 1.00 0.00 H new ATOM 0 HB2 GLU A 24 14.284 22.471 18.602 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.600 21.779 17.024 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.162 19.577 18.297 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.413 20.333 19.689 1.00 0.00 H new ATOM 368 N GLU A 25 17.717 21.147 20.123 1.00 0.00 N ATOM 369 CA GLU A 25 18.287 21.081 21.475 1.00 0.00 C ATOM 370 C GLU A 25 19.708 21.660 21.472 1.00 0.00 C ATOM 371 O GLU A 25 20.524 21.335 20.605 1.00 0.00 O ATOM 372 CB GLU A 25 18.254 19.625 21.982 1.00 0.00 C ATOM 373 CG GLU A 25 19.100 19.314 23.233 1.00 0.00 C ATOM 374 CD GLU A 25 18.610 19.951 24.545 1.00 0.00 C ATOM 375 OE1 GLU A 25 18.764 19.291 25.603 1.00 0.00 O ATOM 376 OE2 GLU A 25 18.077 21.087 24.557 1.00 0.00 O1- ATOM 0 H GLU A 25 18.122 20.458 19.489 1.00 0.00 H new ATOM 0 HA GLU A 25 17.691 21.683 22.160 1.00 0.00 H new ATOM 0 HB2 GLU A 25 17.218 19.361 22.196 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.588 18.974 21.174 1.00 0.00 H new ATOM 0 HG2 GLU A 25 19.134 18.233 23.366 1.00 0.00 H new ATOM 0 HG3 GLU A 25 20.122 19.645 23.049 1.00 0.00 H new ATOM 383 N CYS A 26 20.021 22.486 22.469 1.00 0.00 N ATOM 384 CA CYS A 26 21.320 23.137 22.594 1.00 0.00 C ATOM 385 C CYS A 26 21.930 22.890 23.972 1.00 0.00 C ATOM 386 O CYS A 26 21.240 22.999 24.990 1.00 0.00 O ATOM 387 CB CYS A 26 21.178 24.623 22.247 1.00 0.00 C ATOM 388 SG CYS A 26 22.769 25.450 22.016 1.00 0.00 S ATOM 0 H CYS A 26 19.372 22.723 23.219 1.00 0.00 H new ATOM 0 HA CYS A 26 22.023 22.702 21.884 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.587 24.723 21.336 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.626 25.125 23.042 1.00 0.00 H new ATOM 393 N LYS A 27 23.219 22.539 23.995 1.00 0.00 N ATOM 394 CA LYS A 27 23.975 22.218 25.215 1.00 0.00 C ATOM 395 C LYS A 27 25.313 22.950 25.281 1.00 0.00 C ATOM 396 O LYS A 27 25.848 23.367 24.248 1.00 0.00 O ATOM 397 CB LYS A 27 24.132 20.694 25.369 1.00 0.00 C ATOM 398 CG LYS A 27 24.933 20.029 24.231 1.00 0.00 C ATOM 399 CD LYS A 27 25.218 18.544 24.501 1.00 0.00 C ATOM 400 CE LYS A 27 23.948 17.677 24.480 1.00 0.00 C ATOM 401 NZ LYS A 27 24.143 16.423 25.243 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.782 22.468 23.147 1.00 0.00 H new ATOM 0 HA LYS A 27 23.399 22.580 26.066 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.625 20.484 26.318 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.142 20.240 25.417 1.00 0.00 H new ATOM 0 HG2 LYS A 27 24.379 20.125 23.297 1.00 0.00 H new ATOM 0 HG3 LYS A 27 25.877 20.558 24.098 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.918 18.172 23.753 1.00 0.00 H new ATOM 0 HD3 LYS A 27 25.705 18.443 25.471 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.115 18.238 24.904 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.682 17.441 23.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 23.270 15.858 25.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.923 15.879 24.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.373 16.650 26.231 1.00 0.00 H new ATOM 415 N CYS A 28 25.838 23.090 26.496 1.00 0.00 N ATOM 416 CA CYS A 28 27.162 23.644 26.754 1.00 0.00 C ATOM 417 C CYS A 28 28.255 22.568 26.655 1.00 0.00 C ATOM 418 O CYS A 28 28.037 21.416 27.045 1.00 0.00 O ATOM 419 CB CYS A 28 27.193 24.322 28.131 1.00 0.00 C ATOM 420 SG CYS A 28 25.849 25.495 28.453 1.00 0.00 S ATOM 0 H CYS A 28 25.344 22.815 27.345 1.00 0.00 H new ATOM 0 HA CYS A 28 27.369 24.391 25.987 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.168 23.548 28.898 1.00 0.00 H new ATOM 0 HB3 CYS A 28 28.143 24.846 28.237 1.00 0.00 H new ATOM 425 N VAL A 29 29.438 22.972 26.192 1.00 0.00 N ATOM 426 CA VAL A 29 30.676 22.173 26.155 1.00 0.00 C ATOM 427 C VAL A 29 31.891 23.038 26.508 1.00 0.00 C ATOM 428 O VAL A 29 31.831 24.268 26.440 1.00 0.00 O ATOM 429 CB VAL A 29 30.875 21.481 24.791 1.00 0.00 C ATOM 430 CG1 VAL A 29 29.738 20.500 24.492 1.00 0.00 C ATOM 431 CG2 VAL A 29 31.029 22.462 23.621 1.00 0.00 C ATOM 0 H VAL A 29 29.572 23.909 25.813 1.00 0.00 H new ATOM 0 HA VAL A 29 30.578 21.388 26.905 1.00 0.00 H new ATOM 0 HB VAL A 29 31.815 20.936 24.880 1.00 0.00 H new ATOM 0 HG11 VAL A 29 29.909 20.029 23.524 1.00 0.00 H new ATOM 0 HG12 VAL A 29 29.705 19.734 25.267 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.790 21.037 24.472 1.00 0.00 H new ATOM 0 HG21 VAL A 29 31.165 21.905 22.694 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.135 23.080 23.544 1.00 0.00 H new ATOM 0 HG23 VAL A 29 31.897 23.099 23.792 1.00 0.00 H new ATOM 441 N TYR A 30 33.006 22.403 26.879 1.00 0.00 N ATOM 442 CA TYR A 30 34.255 23.104 27.200 1.00 0.00 C ATOM 443 C TYR A 30 35.036 23.568 25.958 1.00 0.00 C ATOM 444 O TYR A 30 35.795 24.537 26.051 1.00 0.00 O ATOM 445 CB TYR A 30 35.134 22.202 28.085 1.00 0.00 C ATOM 446 CG TYR A 30 34.564 21.941 29.469 1.00 0.00 C ATOM 447 CD1 TYR A 30 34.768 22.889 30.492 1.00 0.00 C ATOM 448 CD2 TYR A 30 33.832 20.768 29.741 1.00 0.00 C ATOM 449 CE1 TYR A 30 34.232 22.674 31.777 1.00 0.00 C ATOM 450 CE2 TYR A 30 33.285 20.554 31.022 1.00 0.00 C ATOM 451 CZ TYR A 30 33.477 21.509 32.044 1.00 0.00 C ATOM 452 OH TYR A 30 32.929 21.312 33.273 1.00 0.00 O ATOM 0 H TYR A 30 33.070 21.389 26.966 1.00 0.00 H new ATOM 0 HA TYR A 30 33.984 24.013 27.738 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.281 21.248 27.579 1.00 0.00 H new ATOM 0 HB3 TYR A 30 36.117 22.662 28.190 1.00 0.00 H new ATOM 0 HD1 TYR A 30 35.338 23.784 30.290 1.00 0.00 H new ATOM 0 HD2 TYR A 30 33.690 20.030 28.965 1.00 0.00 H new ATOM 0 HE1 TYR A 30 34.398 23.400 32.559 1.00 0.00 H new ATOM 0 HE2 TYR A 30 32.718 19.657 31.222 1.00 0.00 H new ATOM 0 HH TYR A 30 32.442 20.461 33.282 1.00 0.00 H new ATOM 462 N ASN A 31 34.898 22.883 24.811 1.00 0.00 N ATOM 463 CA ASN A 31 35.723 23.091 23.623 1.00 0.00 C ATOM 464 C ASN A 31 35.014 22.687 22.324 1.00 0.00 C ATOM 465 O ASN A 31 34.841 23.577 21.465 1.00 0.00 O ATOM 466 CB ASN A 31 37.032 22.306 23.846 1.00 0.00 C ATOM 467 CG ASN A 31 37.996 22.436 22.691 1.00 0.00 C ATOM 468 OD1 ASN A 31 38.981 23.159 22.763 1.00 0.00 O ATOM 469 ND2 ASN A 31 37.723 21.771 21.602 1.00 0.00 N ATOM 470 OXT ASN A 31 34.748 21.475 22.147 1.00 0.00 O1- ATOM 0 H ASN A 31 34.194 22.156 24.687 1.00 0.00 H new ATOM 0 HA ASN A 31 35.930 24.153 23.494 1.00 0.00 H new ATOM 0 HB2 ASN A 31 37.513 22.662 24.757 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.797 21.253 24.000 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.336 21.848 20.790 1.00 0.00 H new ATOM 0 HD22 ASN A 31 36.897 21.174 21.563 1.00 0.00 H new