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= 0.85 K(o=0.85,f=-7.4!) USER MOD Single : A 13 SER OG : rot 54:sc= 1.28 USER MOD Single : A 16 SER OG : rot 83:sc= 1.17 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 20.718 16.591 27.206 1.00 0.00 N ATOM 62 CA ASN A 6 19.305 16.837 26.885 1.00 0.00 C ATOM 63 C ASN A 6 19.133 17.462 25.482 1.00 0.00 C ATOM 64 O ASN A 6 19.608 18.570 25.216 1.00 0.00 O ATOM 65 CB ASN A 6 18.713 17.739 27.984 1.00 0.00 C ATOM 66 CG ASN A 6 17.226 17.985 27.820 1.00 0.00 C ATOM 67 OD1 ASN A 6 16.802 18.701 26.937 1.00 0.00 O ATOM 68 ND2 ASN A 6 16.383 17.415 28.642 1.00 0.00 N ATOM 0 HA ASN A 6 18.768 15.889 26.857 1.00 0.00 H new ATOM 0 HB2 ASN A 6 18.894 17.281 28.957 1.00 0.00 H new ATOM 0 HB3 ASN A 6 19.235 18.696 27.980 1.00 0.00 H new ATOM 0 HD21 ASN A 6 15.381 17.575 28.537 1.00 0.00 H new ATOM 0 HD22 ASN A 6 16.728 16.811 29.388 1.00 0.00 H new ATOM 75 N LEU A 7 18.402 16.779 24.596 1.00 0.00 N ATOM 76 CA LEU A 7 18.132 17.238 23.227 1.00 0.00 C ATOM 77 C LEU A 7 17.289 18.513 23.181 1.00 0.00 C ATOM 78 O LEU A 7 17.615 19.382 22.386 1.00 0.00 O ATOM 79 CB LEU A 7 17.465 16.100 22.431 1.00 0.00 C ATOM 80 CG LEU A 7 17.199 16.425 20.944 1.00 0.00 C ATOM 81 CD1 LEU A 7 18.489 16.687 20.162 1.00 0.00 C ATOM 82 CD2 LEU A 7 16.469 15.260 20.277 1.00 0.00 C ATOM 0 H LEU A 7 17.974 15.878 24.811 1.00 0.00 H new ATOM 0 HA LEU A 7 19.086 17.497 22.768 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.098 15.215 22.488 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.519 15.846 22.909 1.00 0.00 H new ATOM 0 HG LEU A 7 16.592 17.330 20.927 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.246 16.910 19.123 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.015 17.534 20.602 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.126 15.803 20.204 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.286 15.498 19.229 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.082 14.361 20.343 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.518 15.089 20.782 1.00 0.00 H new ATOM 94 N ALA A 8 16.272 18.686 24.028 1.00 0.00 N ATOM 95 CA ALA A 8 15.454 19.902 24.022 1.00 0.00 C ATOM 96 C ALA A 8 16.265 21.154 24.412 1.00 0.00 C ATOM 97 O ALA A 8 16.154 22.190 23.747 1.00 0.00 O ATOM 98 CB ALA A 8 14.242 19.695 24.935 1.00 0.00 C ATOM 0 H ALA A 8 15.994 17.998 24.728 1.00 0.00 H new ATOM 0 HA ALA A 8 15.105 20.084 23.005 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.629 20.596 24.935 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.652 18.854 24.571 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.582 19.487 25.950 1.00 0.00 H new ATOM 104 N ARG A 9 17.150 21.047 25.417 1.00 0.00 N ATOM 105 CA ARG A 9 18.066 22.088 25.874 1.00 0.00 C ATOM 106 C ARG A 9 19.132 22.420 24.834 1.00 0.00 C ATOM 107 O ARG A 9 19.505 23.580 24.668 1.00 0.00 O ATOM 108 CB ARG A 9 18.704 21.546 27.163 1.00 0.00 C ATOM 109 CG ARG A 9 19.218 22.681 28.041 1.00 0.00 C ATOM 110 CD ARG A 9 20.066 22.187 29.224 1.00 0.00 C ATOM 111 NE ARG A 9 19.304 21.270 30.091 1.00 0.00 N ATOM 112 CZ ARG A 9 19.740 20.156 30.647 1.00 0.00 C ATOM 113 NH1 ARG A 9 20.987 19.795 30.645 1.00 0.00 N ATOM 114 NH2 ARG A 9 18.919 19.342 31.234 1.00 0.00 N ATOM 0 H ARG A 9 17.245 20.186 25.955 1.00 0.00 H new ATOM 0 HA ARG A 9 17.531 23.022 26.046 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.971 20.958 27.716 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.526 20.876 26.911 1.00 0.00 H new ATOM 0 HG2 ARG A 9 19.814 23.362 27.433 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.371 23.251 28.421 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.955 21.680 28.849 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.409 23.041 29.808 1.00 0.00 H new ATOM 0 HE ARG A 9 18.335 21.524 30.282 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.688 20.385 30.197 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.266 18.921 31.092 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.923 19.560 31.270 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.269 18.484 31.660 1.00 0.00 H new ATOM 128 N CYS A 10 19.602 21.410 24.109 1.00 0.00 N ATOM 129 CA CYS A 10 20.582 21.540 23.043 1.00 0.00 C ATOM 130 C CYS A 10 19.944 22.109 21.776 1.00 0.00 C ATOM 131 O CYS A 10 20.522 22.978 21.138 1.00 0.00 O ATOM 132 CB CYS A 10 21.217 20.175 22.771 1.00 0.00 C ATOM 133 SG CYS A 10 22.681 20.246 21.708 1.00 0.00 S ATOM 0 H CYS A 10 19.299 20.447 24.255 1.00 0.00 H new ATOM 0 HA CYS A 10 21.358 22.239 23.357 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.492 19.717 23.721 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.474 19.526 22.307 1.00 0.00 H new ATOM 138 N GLU A 11 18.717 21.699 21.456 1.00 0.00 N ATOM 139 CA GLU A 11 17.934 22.257 20.358 1.00 0.00 C ATOM 140 C GLU A 11 17.699 23.755 20.592 1.00 0.00 C ATOM 141 O GLU A 11 17.946 24.554 19.699 1.00 0.00 O ATOM 142 CB GLU A 11 16.589 21.533 20.212 1.00 0.00 C ATOM 143 CG GLU A 11 16.694 20.298 19.312 1.00 0.00 C ATOM 144 CD GLU A 11 16.617 20.654 17.823 1.00 0.00 C ATOM 145 OE1 GLU A 11 15.542 21.101 17.347 1.00 0.00 O ATOM 146 OE2 GLU A 11 17.608 20.450 17.088 1.00 0.00 O ATOM 0 H GLU A 11 18.233 20.957 21.962 1.00 0.00 H new ATOM 0 HA GLU A 11 18.496 22.118 19.435 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.230 21.234 21.197 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.851 22.220 19.799 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.634 19.784 19.512 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.892 19.602 19.559 1.00 0.00 H new ATOM 153 N LEU A 12 17.325 24.149 21.816 1.00 0.00 N ATOM 154 CA LEU A 12 17.192 25.546 22.254 1.00 0.00 C ATOM 155 C LEU A 12 18.529 26.299 22.145 1.00 0.00 C ATOM 156 O LEU A 12 18.601 27.395 21.580 1.00 0.00 O ATOM 157 CB LEU A 12 16.650 25.507 23.702 1.00 0.00 C ATOM 158 CG LEU A 12 16.252 26.828 24.397 1.00 0.00 C ATOM 159 CD1 LEU A 12 17.445 27.676 24.844 1.00 0.00 C ATOM 160 CD2 LEU A 12 15.332 27.691 23.536 1.00 0.00 C ATOM 0 H LEU A 12 17.099 23.482 22.554 1.00 0.00 H new ATOM 0 HA LEU A 12 16.503 26.096 21.612 1.00 0.00 H new ATOM 0 HB2 LEU A 12 15.774 24.858 23.706 1.00 0.00 H new ATOM 0 HB3 LEU A 12 17.407 25.026 24.322 1.00 0.00 H new ATOM 0 HG LEU A 12 15.715 26.502 25.288 1.00 0.00 H new ATOM 0 HD11 LEU A 12 17.085 28.587 25.323 1.00 0.00 H new ATOM 0 HD12 LEU A 12 18.050 27.109 25.551 1.00 0.00 H new ATOM 0 HD13 LEU A 12 18.051 27.938 23.976 1.00 0.00 H new ATOM 0 HD21 LEU A 12 15.084 28.606 24.073 1.00 0.00 H new ATOM 0 HD22 LEU A 12 15.837 27.943 22.603 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.417 27.140 23.316 1.00 0.00 H new ATOM 172 N SER A 13 19.607 25.687 22.642 1.00 0.00 N ATOM 173 CA SER A 13 20.964 26.257 22.625 1.00 0.00 C ATOM 174 C SER A 13 21.502 26.465 21.207 1.00 0.00 C ATOM 175 O SER A 13 22.175 27.466 20.956 1.00 0.00 O ATOM 176 CB SER A 13 21.946 25.346 23.359 1.00 0.00 C ATOM 177 OG SER A 13 21.594 25.192 24.722 1.00 0.00 O ATOM 0 H SER A 13 19.564 24.765 23.076 1.00 0.00 H new ATOM 0 HA SER A 13 20.881 27.224 23.120 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.968 24.369 22.876 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.952 25.760 23.287 1.00 0.00 H new ATOM 0 HG SER A 13 20.666 24.885 24.787 1.00 0.00 H new ATOM 183 N CYS A 14 21.191 25.554 20.281 1.00 0.00 N ATOM 184 CA CYS A 14 21.618 25.654 18.879 1.00 0.00 C ATOM 185 C CYS A 14 20.669 26.507 18.019 1.00 0.00 C ATOM 186 O CYS A 14 21.123 27.289 17.180 1.00 0.00 O ATOM 187 CB CYS A 14 21.809 24.245 18.310 1.00 0.00 C ATOM 188 SG CYS A 14 23.043 23.270 19.209 1.00 0.00 S ATOM 0 H CYS A 14 20.634 24.723 20.481 1.00 0.00 H new ATOM 0 HA CYS A 14 22.571 26.182 18.850 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.854 23.719 18.332 1.00 0.00 H new ATOM 0 HB3 CYS A 14 22.107 24.320 17.264 1.00 0.00 H new ATOM 193 N ARG A 15 19.356 26.465 18.269 1.00 0.00 N ATOM 194 CA ARG A 15 18.368 27.317 17.582 1.00 0.00 C ATOM 195 C ARG A 15 18.490 28.782 17.995 1.00 0.00 C ATOM 196 O ARG A 15 18.232 29.661 17.179 1.00 0.00 O ATOM 197 CB ARG A 15 16.960 26.735 17.778 1.00 0.00 C ATOM 198 CG ARG A 15 15.894 27.436 16.918 1.00 0.00 C ATOM 199 CD ARG A 15 14.583 26.638 16.827 1.00 0.00 C ATOM 200 NE ARG A 15 14.722 25.442 15.970 1.00 0.00 N ATOM 201 CZ ARG A 15 14.978 24.201 16.340 1.00 0.00 C ATOM 202 NH1 ARG A 15 15.053 23.809 17.573 1.00 0.00 N ATOM 203 NH2 ARG A 15 15.184 23.279 15.453 1.00 0.00 N ATOM 0 H ARG A 15 18.942 25.836 18.957 1.00 0.00 H new ATOM 0 HA ARG A 15 18.574 27.314 16.512 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.975 25.673 17.534 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.682 26.817 18.829 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.686 28.421 17.336 1.00 0.00 H new ATOM 0 HG3 ARG A 15 16.289 27.593 15.914 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.274 26.334 17.827 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.795 27.279 16.431 1.00 0.00 H new ATOM 0 HE ARG A 15 14.606 25.594 14.968 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.910 24.477 18.330 1.00 0.00 H new ATOM 0 HH12 ARG A 15 15.255 22.832 17.786 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.149 23.510 14.460 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.381 22.323 15.748 1.00 0.00 H new ATOM 217 N SER A 16 19.037 29.052 19.183 1.00 0.00 N ATOM 218 CA SER A 16 19.519 30.384 19.578 1.00 0.00 C ATOM 219 C SER A 16 20.674 30.918 18.711 1.00 0.00 C ATOM 220 O SER A 16 20.949 32.115 18.759 1.00 0.00 O ATOM 221 CB SER A 16 19.994 30.385 21.032 1.00 0.00 C ATOM 222 OG SER A 16 18.953 30.059 21.938 1.00 0.00 O ATOM 0 H SER A 16 19.160 28.346 19.908 1.00 0.00 H new ATOM 0 HA SER A 16 18.659 31.039 19.439 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.809 29.670 21.146 1.00 0.00 H new ATOM 0 HB3 SER A 16 20.395 31.368 21.280 1.00 0.00 H new ATOM 0 HG SER A 16 18.862 29.085 21.995 1.00 0.00 H new ATOM 228 N LEU A 17 21.360 30.078 17.918 1.00 0.00 N ATOM 229 CA LEU A 17 22.376 30.516 16.949 1.00 0.00 C ATOM 230 C LEU A 17 21.821 30.525 15.513 1.00 0.00 C ATOM 231 O LEU A 17 22.199 31.385 14.720 1.00 0.00 O ATOM 232 CB LEU A 17 23.652 29.653 17.056 1.00 0.00 C ATOM 233 CG LEU A 17 24.122 29.272 18.470 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.345 28.357 18.416 1.00 0.00 C ATOM 235 CD2 LEU A 17 24.476 30.495 19.318 1.00 0.00 C ATOM 0 H LEU A 17 21.223 29.067 17.932 1.00 0.00 H new ATOM 0 HA LEU A 17 22.647 31.542 17.196 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.487 28.733 16.495 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.464 30.186 16.562 1.00 0.00 H new ATOM 0 HG LEU A 17 23.282 28.753 18.933 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.655 28.104 19.430 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.093 27.445 17.875 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.160 28.869 17.904 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.802 30.171 20.306 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.279 31.052 18.836 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.599 31.135 19.417 1.00 0.00 H new ATOM 247 N GLY A 18 20.904 29.604 15.192 1.00 0.00 N ATOM 248 CA GLY A 18 20.190 29.529 13.905 1.00 0.00 C ATOM 249 C GLY A 18 20.078 28.124 13.295 1.00 0.00 C ATOM 250 O GLY A 18 19.418 27.956 12.271 1.00 0.00 O ATOM 0 H GLY A 18 20.628 28.866 15.839 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.185 29.928 14.043 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.696 30.178 13.190 1.00 0.00 H new ATOM 254 N LEU A 19 20.694 27.112 13.910 1.00 0.00 N ATOM 255 CA LEU A 19 20.821 25.729 13.432 1.00 0.00 C ATOM 256 C LEU A 19 20.168 24.717 14.403 1.00 0.00 C ATOM 257 O LEU A 19 19.321 25.119 15.203 1.00 0.00 O ATOM 258 CB LEU A 19 22.301 25.456 13.079 1.00 0.00 C ATOM 259 CG LEU A 19 23.340 25.390 14.216 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.674 24.886 13.660 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.644 26.729 14.877 1.00 0.00 C ATOM 0 H LEU A 19 21.148 27.243 14.814 1.00 0.00 H new ATOM 0 HA LEU A 19 20.252 25.588 12.513 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.342 24.509 12.541 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.622 26.232 12.384 1.00 0.00 H new ATOM 0 HG LEU A 19 22.897 24.729 14.961 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.409 24.839 14.464 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.538 23.892 13.234 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.026 25.567 12.886 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.384 26.586 15.664 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.035 27.422 14.132 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.730 27.138 15.308 1.00 0.00 H new ATOM 273 N LEU A 20 20.485 23.422 14.297 1.00 0.00 N ATOM 274 CA LEU A 20 19.882 22.323 15.075 1.00 0.00 C ATOM 275 C LEU A 20 20.871 21.754 16.107 1.00 0.00 C ATOM 276 O LEU A 20 22.073 21.995 16.007 1.00 0.00 O ATOM 277 CB LEU A 20 19.391 21.222 14.111 1.00 0.00 C ATOM 278 CG LEU A 20 17.946 21.399 13.605 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.722 22.698 12.833 1.00 0.00 C ATOM 280 CD2 LEU A 20 17.573 20.240 12.683 1.00 0.00 C ATOM 0 H LEU A 20 21.195 23.093 13.643 1.00 0.00 H new ATOM 0 HA LEU A 20 19.032 22.715 15.633 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.060 21.188 13.251 1.00 0.00 H new ATOM 0 HB3 LEU A 20 19.469 20.258 14.614 1.00 0.00 H new ATOM 0 HG LEU A 20 17.321 21.426 14.498 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.683 22.754 12.508 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.947 23.548 13.478 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.376 22.721 11.962 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.550 20.371 12.329 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.252 20.220 11.831 1.00 0.00 H new ATOM 0 HD23 LEU A 20 17.650 19.300 13.230 1.00 0.00 H new ATOM 292 N GLY A 21 20.373 21.005 17.096 1.00 0.00 N ATOM 293 CA GLY A 21 21.158 20.398 18.179 1.00 0.00 C ATOM 294 C GLY A 21 21.212 18.863 18.159 1.00 0.00 C ATOM 295 O GLY A 21 20.286 18.194 17.695 1.00 0.00 O ATOM 0 H GLY A 21 19.377 20.797 17.168 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.176 20.783 18.129 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.742 20.720 19.134 1.00 0.00 H new ATOM 299 N LYS A 22 22.307 18.322 18.701 1.00 0.00 N ATOM 300 CA LYS A 22 22.609 16.901 18.946 1.00 0.00 C ATOM 301 C LYS A 22 23.360 16.695 20.265 1.00 0.00 C ATOM 302 O LYS A 22 24.134 17.549 20.692 1.00 0.00 O ATOM 303 CB LYS A 22 23.502 16.363 17.812 1.00 0.00 C ATOM 304 CG LYS A 22 22.804 16.229 16.457 1.00 0.00 C ATOM 305 CD LYS A 22 21.725 15.147 16.480 1.00 0.00 C ATOM 306 CE LYS A 22 21.218 14.894 15.057 1.00 0.00 C ATOM 307 NZ LYS A 22 20.655 13.535 14.917 1.00 0.00 N ATOM 0 H LYS A 22 23.076 18.917 19.008 1.00 0.00 H new ATOM 0 HA LYS A 22 21.657 16.372 18.992 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.361 17.025 17.699 1.00 0.00 H new ATOM 0 HB3 LYS A 22 23.888 15.387 18.104 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.356 17.184 16.183 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.541 15.991 15.690 1.00 0.00 H new ATOM 0 HD2 LYS A 22 22.128 14.226 16.902 1.00 0.00 H new ATOM 0 HD3 LYS A 22 20.899 15.456 17.121 1.00 0.00 H new ATOM 0 HE2 LYS A 22 20.457 15.632 14.804 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.037 15.025 14.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 20.321 13.396 13.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 21.389 12.831 15.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 19.858 13.420 15.576 1.00 0.00 H new ATOM 321 N CYS A 23 23.203 15.518 20.861 1.00 0.00 N ATOM 322 CA CYS A 23 23.976 15.045 21.999 1.00 0.00 C ATOM 323 C CYS A 23 25.129 14.136 21.526 1.00 0.00 C ATOM 324 O CYS A 23 24.902 12.999 21.097 1.00 0.00 O ATOM 325 CB CYS A 23 22.998 14.333 22.935 1.00 0.00 C ATOM 326 SG CYS A 23 21.989 15.440 23.963 1.00 0.00 S ATOM 0 H CYS A 23 22.505 14.842 20.550 1.00 0.00 H new ATOM 0 HA CYS A 23 24.452 15.866 22.535 1.00 0.00 H new ATOM 0 HB2 CYS A 23 22.334 13.708 22.338 1.00 0.00 H new ATOM 0 HB3 CYS A 23 23.561 13.666 23.588 1.00 0.00 H new ATOM 0 HG CYS A 23 21.197 14.733 24.714 1.00 0.00 H new ATOM 331 N ILE A 24 26.367 14.631 21.604 1.00 0.00 N ATOM 332 CA ILE A 24 27.590 13.995 21.077 1.00 0.00 C ATOM 333 C ILE A 24 28.680 14.014 22.162 1.00 0.00 C ATOM 334 O ILE A 24 29.000 15.066 22.718 1.00 0.00 O ATOM 335 CB ILE A 24 28.060 14.697 19.772 1.00 0.00 C ATOM 336 CG1 ILE A 24 26.937 14.684 18.704 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.337 14.028 19.227 1.00 0.00 C ATOM 338 CD1 ILE A 24 27.300 15.300 17.345 1.00 0.00 C ATOM 0 H ILE A 24 26.559 15.525 22.055 1.00 0.00 H new ATOM 0 HA ILE A 24 27.379 12.957 20.818 1.00 0.00 H new ATOM 0 HB ILE A 24 28.290 15.736 20.008 1.00 0.00 H new ATOM 0 HG12 ILE A 24 26.627 13.652 18.543 1.00 0.00 H new ATOM 0 HG13 ILE A 24 26.075 15.217 19.104 1.00 0.00 H new ATOM 0 HG21 ILE A 24 29.651 14.533 18.313 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.130 14.098 19.971 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.134 12.979 19.010 1.00 0.00 H new ATOM 0 HD11 ILE A 24 26.442 15.237 16.676 1.00 0.00 H new ATOM 0 HD12 ILE A 24 27.578 16.345 17.482 1.00 0.00 H new ATOM 0 HD13 ILE A 24 28.139 14.756 16.911 1.00 0.00 H new ATOM 350 N GLY A 25 29.253 12.852 22.482 1.00 0.00 N ATOM 351 CA GLY A 25 30.222 12.691 23.576 1.00 0.00 C ATOM 352 C GLY A 25 29.654 12.994 24.975 1.00 0.00 C ATOM 353 O GLY A 25 30.411 13.388 25.865 1.00 0.00 O ATOM 0 H GLY A 25 29.057 11.983 21.984 1.00 0.00 H new ATOM 0 HA2 GLY A 25 30.600 11.669 23.564 1.00 0.00 H new ATOM 0 HA3 GLY A 25 31.073 13.347 23.392 1.00 0.00 H new ATOM 357 N GLU A 26 28.333 12.854 25.155 1.00 0.00 N ATOM 358 CA GLU A 26 27.530 13.323 26.306 1.00 0.00 C ATOM 359 C GLU A 26 27.533 14.855 26.528 1.00 0.00 C ATOM 360 O GLU A 26 27.125 15.348 27.584 1.00 0.00 O ATOM 361 CB GLU A 26 27.823 12.519 27.589 1.00 0.00 C ATOM 362 CG GLU A 26 27.647 11.007 27.386 1.00 0.00 C ATOM 363 CD GLU A 26 27.869 10.212 28.673 1.00 0.00 C ATOM 364 OE1 GLU A 26 28.788 10.537 29.463 1.00 0.00 O ATOM 365 OE2 GLU A 26 27.180 9.177 28.871 1.00 0.00 O ATOM 0 H GLU A 26 27.755 12.381 24.460 1.00 0.00 H new ATOM 0 HA GLU A 26 26.498 13.110 26.028 1.00 0.00 H new ATOM 0 HB2 GLU A 26 28.842 12.722 27.917 1.00 0.00 H new ATOM 0 HB3 GLU A 26 27.159 12.856 28.385 1.00 0.00 H new ATOM 0 HG2 GLU A 26 26.643 10.809 27.009 1.00 0.00 H new ATOM 0 HG3 GLU A 26 28.347 10.662 26.625 1.00 0.00 H new ATOM 372 N GLU A 27 27.947 15.628 25.520 1.00 0.00 N ATOM 373 CA GLU A 27 27.816 17.088 25.463 1.00 0.00 C ATOM 374 C GLU A 27 26.835 17.529 24.367 1.00 0.00 C ATOM 375 O GLU A 27 26.583 16.808 23.403 1.00 0.00 O ATOM 376 CB GLU A 27 29.180 17.752 25.222 1.00 0.00 C ATOM 377 CG GLU A 27 30.118 17.699 26.435 1.00 0.00 C ATOM 378 CD GLU A 27 31.355 18.585 26.238 1.00 0.00 C ATOM 379 OE1 GLU A 27 31.227 19.704 25.684 1.00 0.00 O ATOM 380 OE2 GLU A 27 32.481 18.207 26.649 1.00 0.00 O ATOM 0 H GLU A 27 28.399 15.241 24.691 1.00 0.00 H new ATOM 0 HA GLU A 27 27.423 17.408 26.428 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.666 17.265 24.377 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.022 18.793 24.942 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.579 18.021 27.326 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.432 16.669 26.607 1.00 0.00 H new ATOM 387 N CYS A 28 26.319 18.755 24.472 1.00 0.00 N ATOM 388 CA CYS A 28 25.604 19.391 23.367 1.00 0.00 C ATOM 389 C CYS A 28 26.570 19.813 22.241 1.00 0.00 C ATOM 390 O CYS A 28 27.639 20.389 22.486 1.00 0.00 O ATOM 391 CB CYS A 28 24.789 20.571 23.907 1.00 0.00 C ATOM 392 SG CYS A 28 23.932 21.554 22.644 1.00 0.00 S ATOM 0 H CYS A 28 26.384 19.327 25.314 1.00 0.00 H new ATOM 0 HA CYS A 28 24.916 18.673 22.921 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.050 20.190 24.612 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.455 21.228 24.466 1.00 0.00 H new ATOM 397 N LYS A 29 26.171 19.553 20.993 1.00 0.00 N ATOM 398 CA LYS A 29 26.839 19.973 19.752 1.00 0.00 C ATOM 399 C LYS A 29 25.796 20.361 18.701 1.00 0.00 C ATOM 400 O LYS A 29 24.754 19.717 18.597 1.00 0.00 O ATOM 401 CB LYS A 29 27.750 18.833 19.275 1.00 0.00 C ATOM 402 CG LYS A 29 28.613 19.228 18.063 1.00 0.00 C ATOM 403 CD LYS A 29 29.953 18.489 18.098 1.00 0.00 C ATOM 404 CE LYS A 29 30.861 18.897 16.931 1.00 0.00 C ATOM 405 NZ LYS A 29 32.280 18.907 17.349 1.00 0.00 N ATOM 0 H LYS A 29 25.325 19.013 20.808 1.00 0.00 H new ATOM 0 HA LYS A 29 27.456 20.854 19.927 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.400 18.527 20.094 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.138 17.970 19.014 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.084 18.992 17.140 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.784 20.304 18.066 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.458 18.697 19.041 1.00 0.00 H new ATOM 0 HD3 LYS A 29 29.776 17.414 18.062 1.00 0.00 H new ATOM 0 HE2 LYS A 29 30.727 18.204 16.100 1.00 0.00 H new ATOM 0 HE3 LYS A 29 30.576 19.886 16.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 32.877 19.186 16.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 32.408 19.586 18.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 32.554 17.957 17.670 1.00 0.00 H new ATOM 419 N CYS A 30 26.056 21.405 17.921 1.00 0.00 N ATOM 420 CA CYS A 30 25.117 21.901 16.915 1.00 0.00 C ATOM 421 C CYS A 30 25.470 21.425 15.501 1.00 0.00 C ATOM 422 O CYS A 30 26.644 21.224 15.183 1.00 0.00 O ATOM 423 CB CYS A 30 25.022 23.429 16.995 1.00 0.00 C ATOM 424 SG CYS A 30 24.786 24.131 18.647 1.00 0.00 S ATOM 0 H CYS A 30 26.927 21.935 17.967 1.00 0.00 H new ATOM 0 HA CYS A 30 24.136 21.481 17.136 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.933 23.851 16.570 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.195 23.754 16.363 1.00 0.00 H new ATOM 429 N VAL A 31 24.457 21.263 14.646 1.00 0.00 N ATOM 430 CA VAL A 31 24.585 20.801 13.250 1.00 0.00 C ATOM 431 C VAL A 31 23.690 21.579 12.267 1.00 0.00 C ATOM 432 O VAL A 31 22.605 22.028 12.645 1.00 0.00 O ATOM 433 CB VAL A 31 24.307 19.291 13.107 1.00 0.00 C ATOM 434 CG1 VAL A 31 25.540 18.482 13.513 1.00 0.00 C ATOM 435 CG2 VAL A 31 23.084 18.829 13.909 1.00 0.00 C ATOM 0 H VAL A 31 23.490 21.455 14.909 1.00 0.00 H new ATOM 0 HA VAL A 31 25.624 20.998 12.987 1.00 0.00 H new ATOM 0 HB VAL A 31 24.081 19.113 12.056 1.00 0.00 H new ATOM 0 HG11 VAL A 31 25.328 17.418 13.407 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.379 18.751 12.871 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.793 18.700 14.551 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.940 17.758 13.768 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.243 19.038 14.967 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.199 19.363 13.563 1.00 0.00 H new ATOM 445 N PRO A 32 24.139 21.770 11.010 1.00 0.00 N ATOM 446 CA PRO A 32 23.418 22.507 9.973 1.00 0.00 C ATOM 447 C PRO A 32 22.252 21.706 9.370 1.00 0.00 C ATOM 448 O PRO A 32 22.226 20.471 9.423 1.00 0.00 O ATOM 449 CB PRO A 32 24.481 22.840 8.920 1.00 0.00 C ATOM 450 CG PRO A 32 25.458 21.670 9.017 1.00 0.00 C ATOM 451 CD PRO A 32 25.430 21.328 10.499 1.00 0.00 C ATOM 0 HA PRO A 32 22.945 23.400 10.382 1.00 0.00 H new ATOM 0 HB2 PRO A 32 24.047 22.919 7.923 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.971 23.791 9.131 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.142 20.828 8.402 1.00 0.00 H new ATOM 0 HG3 PRO A 32 26.458 21.950 8.685 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.559 20.256 10.651 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.245 21.825 11.026 1.00 0.00 H new ATOM 459 N TYR A 33 21.321 22.418 8.724 1.00 0.00 N ATOM 460 CA TYR A 33 20.120 21.869 8.068 1.00 0.00 C ATOM 461 C TYR A 33 19.897 22.403 6.648 1.00 0.00 C ATOM 462 O TYR A 33 19.117 21.791 5.886 1.00 0.00 O ATOM 463 CB TYR A 33 18.897 22.077 8.978 1.00 0.00 C ATOM 464 CG TYR A 33 18.291 23.472 8.983 1.00 0.00 C ATOM 465 CD1 TYR A 33 18.831 24.502 9.783 1.00 0.00 C ATOM 466 CD2 TYR A 33 17.147 23.727 8.204 1.00 0.00 C ATOM 467 CE1 TYR A 33 18.211 25.766 9.807 1.00 0.00 C ATOM 468 CE2 TYR A 33 16.525 24.992 8.235 1.00 0.00 C ATOM 469 CZ TYR A 33 17.047 26.013 9.052 1.00 0.00 C ATOM 470 OH TYR A 33 16.454 27.234 9.105 1.00 0.00 O ATOM 471 OXT TYR A 33 20.557 23.391 6.241 1.00 0.00 O ATOM 0 H TYR A 33 21.383 23.433 8.638 1.00 0.00 H new ATOM 0 HA TYR A 33 20.277 20.799 7.930 1.00 0.00 H new ATOM 0 HB2 TYR A 33 18.124 21.369 8.679 1.00 0.00 H new ATOM 0 HB3 TYR A 33 19.183 21.825 9.999 1.00 0.00 H new ATOM 0 HD1 TYR A 33 19.716 24.321 10.374 1.00 0.00 H new ATOM 0 HD2 TYR A 33 16.742 22.947 7.577 1.00 0.00 H new ATOM 0 HE1 TYR A 33 18.633 26.556 10.411 1.00 0.00 H new ATOM 0 HE2 TYR A 33 15.648 25.178 7.632 1.00 0.00 H new ATOM 0 HH TYR A 33 15.664 27.239 8.526 1.00 0.00 H new