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= 0.441 K(o=0.44,f=-5!) USER MOD Single : A 13 SER OG : rot 87:sc= 1.21 USER MOD Single : A 16 SER OG : rot 90:sc= 0.0668 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 147:sc= 0.185 USER MOD Single : A 29 LYS NZ :NH3+ 159:sc= 2.01 (180deg=1.22) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 31.092 19.043 18.122 1.00 0.00 N ATOM 62 CA ASN A 6 30.411 19.237 16.836 1.00 0.00 C ATOM 63 C ASN A 6 28.999 19.772 17.055 1.00 0.00 C ATOM 64 O ASN A 6 28.355 19.487 18.069 1.00 0.00 O ATOM 65 CB ASN A 6 30.335 17.887 16.102 1.00 0.00 C ATOM 66 CG ASN A 6 29.844 17.980 14.672 1.00 0.00 C ATOM 67 OD1 ASN A 6 28.657 17.865 14.397 1.00 0.00 O ATOM 68 ND2 ASN A 6 30.722 18.197 13.729 1.00 0.00 N ATOM 0 HA ASN A 6 30.971 19.959 16.242 1.00 0.00 H new ATOM 0 HB2 ASN A 6 31.324 17.429 16.105 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.674 17.222 16.658 1.00 0.00 H new ATOM 0 HD21 ASN A 6 30.419 18.271 12.758 1.00 0.00 H new ATOM 0 HD22 ASN A 6 31.710 18.292 13.964 1.00 0.00 H new ATOM 75 N LEU A 7 28.502 20.512 16.072 1.00 0.00 N ATOM 76 CA LEU A 7 27.256 21.241 16.135 1.00 0.00 C ATOM 77 C LEU A 7 26.113 20.505 15.481 1.00 0.00 C ATOM 78 O LEU A 7 25.040 20.548 16.056 1.00 0.00 O ATOM 79 CB LEU A 7 27.476 22.616 15.518 1.00 0.00 C ATOM 80 CG LEU A 7 26.356 23.557 15.912 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.881 24.995 15.925 1.00 0.00 C ATOM 82 CD2 LEU A 7 25.195 23.593 14.910 1.00 0.00 C ATOM 0 H LEU A 7 28.980 20.621 15.177 1.00 0.00 H new ATOM 0 HA LEU A 7 26.961 21.347 17.179 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.433 23.021 15.848 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.523 22.531 14.432 1.00 0.00 H new ATOM 0 HG LEU A 7 26.008 23.192 16.878 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.076 25.674 16.208 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.696 25.078 16.644 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.245 25.258 14.932 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.433 24.289 15.261 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.564 23.919 13.938 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.762 22.597 14.818 1.00 0.00 H new ATOM 94 N ARG A 8 26.317 19.763 14.388 1.00 0.00 N ATOM 95 CA ARG A 8 25.295 18.799 13.943 1.00 0.00 C ATOM 96 C ARG A 8 24.998 17.791 15.066 1.00 0.00 C ATOM 97 O ARG A 8 23.838 17.559 15.381 1.00 0.00 O ATOM 98 CB ARG A 8 25.699 18.107 12.628 1.00 0.00 C ATOM 99 CG ARG A 8 24.498 17.332 12.060 1.00 0.00 C ATOM 100 CD ARG A 8 24.882 16.292 11.004 1.00 0.00 C ATOM 101 NE ARG A 8 23.751 15.381 10.766 1.00 0.00 N ATOM 102 CZ ARG A 8 23.747 14.272 10.053 1.00 0.00 C ATOM 103 NH1 ARG A 8 24.797 13.871 9.394 1.00 0.00 N ATOM 104 NH2 ARG A 8 22.670 13.543 9.988 1.00 0.00 N ATOM 0 H ARG A 8 27.154 19.805 13.807 1.00 0.00 H new ATOM 0 HA ARG A 8 24.375 19.343 13.728 1.00 0.00 H new ATOM 0 HB2 ARG A 8 26.040 18.848 11.906 1.00 0.00 H new ATOM 0 HB3 ARG A 8 26.532 17.427 12.805 1.00 0.00 H new ATOM 0 HG2 ARG A 8 23.979 16.832 12.878 1.00 0.00 H new ATOM 0 HG3 ARG A 8 23.794 18.040 11.622 1.00 0.00 H new ATOM 0 HD2 ARG A 8 25.161 16.790 10.075 1.00 0.00 H new ATOM 0 HD3 ARG A 8 25.752 15.727 11.337 1.00 0.00 H new ATOM 0 HE ARG A 8 22.866 15.638 11.204 1.00 0.00 H new ATOM 0 HH11 ARG A 8 25.656 14.420 9.420 1.00 0.00 H new ATOM 0 HH12 ARG A 8 24.760 13.008 8.852 1.00 0.00 H new ATOM 0 HH21 ARG A 8 21.829 13.830 10.489 1.00 0.00 H new ATOM 0 HH22 ARG A 8 22.667 12.685 9.436 1.00 0.00 H new ATOM 118 N ALA A 9 26.038 17.286 15.736 1.00 0.00 N ATOM 119 CA ALA A 9 25.974 16.419 16.909 1.00 0.00 C ATOM 120 C ALA A 9 25.279 17.107 18.094 1.00 0.00 C ATOM 121 O ALA A 9 24.453 16.493 18.771 1.00 0.00 O ATOM 122 CB ALA A 9 27.408 16.037 17.288 1.00 0.00 C ATOM 0 H ALA A 9 26.999 17.484 15.456 1.00 0.00 H new ATOM 0 HA ALA A 9 25.385 15.534 16.669 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.392 15.388 18.163 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.877 15.512 16.456 1.00 0.00 H new ATOM 0 HB3 ALA A 9 27.977 16.939 17.515 1.00 0.00 H new ATOM 128 N CYS A 10 25.573 18.394 18.315 1.00 0.00 N ATOM 129 CA CYS A 10 24.899 19.192 19.332 1.00 0.00 C ATOM 130 C CYS A 10 23.416 19.354 19.003 1.00 0.00 C ATOM 131 O CYS A 10 22.566 19.034 19.824 1.00 0.00 O ATOM 132 CB CYS A 10 25.569 20.563 19.429 1.00 0.00 C ATOM 133 SG CYS A 10 25.113 21.484 20.914 1.00 0.00 S ATOM 0 H CYS A 10 26.284 18.905 17.792 1.00 0.00 H new ATOM 0 HA CYS A 10 24.978 18.678 20.290 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.651 20.432 19.410 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.304 21.151 18.550 1.00 0.00 H new ATOM 138 N GLU A 11 23.112 19.783 17.777 1.00 0.00 N ATOM 139 CA GLU A 11 21.765 19.950 17.236 1.00 0.00 C ATOM 140 C GLU A 11 20.892 18.711 17.458 1.00 0.00 C ATOM 141 O GLU A 11 19.839 18.782 18.096 1.00 0.00 O ATOM 142 CB GLU A 11 21.865 20.275 15.732 1.00 0.00 C ATOM 143 CG GLU A 11 21.881 21.779 15.463 1.00 0.00 C ATOM 144 CD GLU A 11 20.438 22.255 15.329 1.00 0.00 C ATOM 145 OE1 GLU A 11 19.753 22.348 16.366 1.00 0.00 O ATOM 146 OE2 GLU A 11 19.940 22.393 14.184 1.00 0.00 O ATOM 0 H GLU A 11 23.835 20.035 17.103 1.00 0.00 H new ATOM 0 HA GLU A 11 21.284 20.772 17.767 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.771 19.826 15.325 1.00 0.00 H new ATOM 0 HB3 GLU A 11 21.022 19.824 15.208 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.381 22.305 16.276 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.439 21.996 14.552 1.00 0.00 H new ATOM 153 N LEU A 12 21.376 17.551 17.006 1.00 0.00 N ATOM 154 CA LEU A 12 20.645 16.285 17.051 1.00 0.00 C ATOM 155 C LEU A 12 20.572 15.698 18.472 1.00 0.00 C ATOM 156 O LEU A 12 19.741 14.824 18.734 1.00 0.00 O ATOM 157 CB LEU A 12 21.238 15.332 15.985 1.00 0.00 C ATOM 158 CG LEU A 12 22.679 14.806 16.206 1.00 0.00 C ATOM 159 CD1 LEU A 12 22.736 13.610 17.163 1.00 0.00 C ATOM 160 CD2 LEU A 12 23.271 14.324 14.879 1.00 0.00 C ATOM 0 H LEU A 12 22.304 17.466 16.591 1.00 0.00 H new ATOM 0 HA LEU A 12 19.598 16.450 16.796 1.00 0.00 H new ATOM 0 HB2 LEU A 12 20.576 14.470 15.901 1.00 0.00 H new ATOM 0 HB3 LEU A 12 21.213 15.847 15.025 1.00 0.00 H new ATOM 0 HG LEU A 12 23.237 15.640 16.631 1.00 0.00 H new ATOM 0 HD11 LEU A 12 23.770 13.286 17.279 1.00 0.00 H new ATOM 0 HD12 LEU A 12 22.336 13.902 18.134 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.142 12.791 16.758 1.00 0.00 H new ATOM 0 HD21 LEU A 12 24.284 13.956 15.045 1.00 0.00 H new ATOM 0 HD22 LEU A 12 22.655 13.520 14.476 1.00 0.00 H new ATOM 0 HD23 LEU A 12 23.297 15.152 14.170 1.00 0.00 H new ATOM 172 N SER A 13 21.384 16.206 19.407 1.00 0.00 N ATOM 173 CA SER A 13 21.332 15.868 20.838 1.00 0.00 C ATOM 174 C SER A 13 20.415 16.818 21.617 1.00 0.00 C ATOM 175 O SER A 13 19.621 16.384 22.450 1.00 0.00 O ATOM 176 CB SER A 13 22.738 15.850 21.451 1.00 0.00 C ATOM 177 OG SER A 13 23.567 14.951 20.738 1.00 0.00 O ATOM 0 H SER A 13 22.115 16.882 19.185 1.00 0.00 H new ATOM 0 HA SER A 13 20.909 14.866 20.916 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.167 16.852 21.425 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.683 15.554 22.498 1.00 0.00 H new ATOM 0 HG SER A 13 23.974 15.415 19.977 1.00 0.00 H new ATOM 183 N CYS A 14 20.436 18.115 21.301 1.00 0.00 N ATOM 184 CA CYS A 14 19.530 19.131 21.849 1.00 0.00 C ATOM 185 C CYS A 14 18.080 18.923 21.397 1.00 0.00 C ATOM 186 O CYS A 14 17.148 19.311 22.105 1.00 0.00 O ATOM 187 CB CYS A 14 20.037 20.509 21.423 1.00 0.00 C ATOM 188 SG CYS A 14 21.585 21.007 22.218 1.00 0.00 S ATOM 0 H CYS A 14 21.105 18.501 20.635 1.00 0.00 H new ATOM 0 HA CYS A 14 19.526 19.047 22.936 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.179 20.514 20.342 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.271 21.251 21.647 1.00 0.00 H new ATOM 193 N ARG A 15 17.884 18.212 20.282 1.00 0.00 N ATOM 194 CA ARG A 15 16.594 17.762 19.760 1.00 0.00 C ATOM 195 C ARG A 15 15.772 16.997 20.795 1.00 0.00 C ATOM 196 O ARG A 15 14.543 17.070 20.776 1.00 0.00 O ATOM 197 CB ARG A 15 16.882 16.883 18.522 1.00 0.00 C ATOM 198 CG ARG A 15 15.796 16.981 17.452 1.00 0.00 C ATOM 199 CD ARG A 15 15.785 18.356 16.765 1.00 0.00 C ATOM 200 NE ARG A 15 16.899 18.580 15.829 1.00 0.00 N ATOM 201 CZ ARG A 15 17.628 19.676 15.718 1.00 0.00 C ATOM 202 NH1 ARG A 15 17.610 20.653 16.583 1.00 0.00 N ATOM 203 NH2 ARG A 15 18.402 19.810 14.684 1.00 0.00 N ATOM 0 H ARG A 15 18.662 17.921 19.690 1.00 0.00 H new ATOM 0 HA ARG A 15 15.990 18.630 19.494 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.838 17.178 18.089 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.981 15.844 18.837 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.953 16.204 16.704 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.823 16.795 17.906 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.845 18.471 16.225 1.00 0.00 H new ATOM 0 HD3 ARG A 15 15.809 19.131 17.531 1.00 0.00 H new ATOM 0 HE ARG A 15 17.132 17.810 15.202 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.007 20.596 17.404 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.199 21.473 16.438 1.00 0.00 H new ATOM 0 HH21 ARG A 15 18.439 19.077 13.976 1.00 0.00 H new ATOM 0 HH22 ARG A 15 18.973 20.649 14.580 1.00 0.00 H new ATOM 217 N SER A 16 16.439 16.365 21.762 1.00 0.00 N ATOM 218 CA SER A 16 15.797 15.649 22.867 1.00 0.00 C ATOM 219 C SER A 16 14.983 16.565 23.807 1.00 0.00 C ATOM 220 O SER A 16 13.980 16.118 24.368 1.00 0.00 O ATOM 221 CB SER A 16 16.833 14.855 23.674 1.00 0.00 C ATOM 222 OG SER A 16 17.594 14.007 22.825 1.00 0.00 O ATOM 0 H SER A 16 17.458 16.335 21.800 1.00 0.00 H new ATOM 0 HA SER A 16 15.086 14.964 22.406 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.497 15.543 24.198 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.329 14.258 24.434 1.00 0.00 H new ATOM 0 HG SER A 16 18.381 14.492 22.499 1.00 0.00 H new ATOM 228 N LEU A 17 15.339 17.853 23.929 1.00 0.00 N ATOM 229 CA LEU A 17 14.586 18.874 24.670 1.00 0.00 C ATOM 230 C LEU A 17 13.497 19.545 23.804 1.00 0.00 C ATOM 231 O LEU A 17 12.714 20.361 24.301 1.00 0.00 O ATOM 232 CB LEU A 17 15.600 19.947 25.091 1.00 0.00 C ATOM 233 CG LEU A 17 16.723 19.551 26.058 1.00 0.00 C ATOM 234 CD1 LEU A 17 17.975 20.423 26.067 1.00 0.00 C ATOM 235 CD2 LEU A 17 16.197 19.551 27.485 1.00 0.00 C ATOM 0 H LEU A 17 16.187 18.224 23.500 1.00 0.00 H new ATOM 0 HA LEU A 17 14.085 18.405 25.517 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.064 20.338 24.186 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.045 20.768 25.545 1.00 0.00 H new ATOM 0 HG LEU A 17 17.027 18.572 25.688 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.686 20.031 26.794 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.429 20.418 25.076 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.705 21.444 26.337 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.998 19.269 28.168 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.837 20.548 27.740 1.00 0.00 H new ATOM 0 HD23 LEU A 17 15.379 18.836 27.571 1.00 0.00 H new ATOM 247 N GLY A 18 13.532 19.294 22.489 1.00 0.00 N ATOM 248 CA GLY A 18 13.003 20.176 21.448 1.00 0.00 C ATOM 249 C GLY A 18 13.924 21.360 21.097 1.00 0.00 C ATOM 250 O GLY A 18 13.515 22.214 20.309 1.00 0.00 O ATOM 0 H GLY A 18 13.944 18.441 22.111 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.824 19.590 20.547 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.038 20.565 21.772 1.00 0.00 H new ATOM 254 N LEU A 19 15.148 21.441 21.641 1.00 0.00 N ATOM 255 CA LEU A 19 16.020 22.625 21.531 1.00 0.00 C ATOM 256 C LEU A 19 16.814 22.646 20.217 1.00 0.00 C ATOM 257 O LEU A 19 16.907 21.663 19.478 1.00 0.00 O ATOM 258 CB LEU A 19 17.000 22.741 22.722 1.00 0.00 C ATOM 259 CG LEU A 19 16.481 22.967 24.149 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.030 24.130 24.967 1.00 0.00 C ATOM 261 CD2 LEU A 19 14.952 23.111 24.253 1.00 0.00 C ATOM 0 H LEU A 19 15.566 20.680 22.175 1.00 0.00 H new ATOM 0 HA LEU A 19 15.348 23.483 21.544 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.593 21.827 22.738 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.683 23.560 22.496 1.00 0.00 H new ATOM 0 HG LEU A 19 16.866 22.040 24.574 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.555 24.141 25.948 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.107 24.014 25.087 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.821 25.068 24.452 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.671 23.268 25.295 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.625 23.963 23.657 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.475 22.204 23.881 1.00 0.00 H new ATOM 273 N LEU A 20 17.453 23.790 20.003 1.00 0.00 N ATOM 274 CA LEU A 20 18.421 24.038 18.937 1.00 0.00 C ATOM 275 C LEU A 20 19.841 23.952 19.505 1.00 0.00 C ATOM 276 O LEU A 20 20.099 24.504 20.573 1.00 0.00 O ATOM 277 CB LEU A 20 18.147 25.429 18.352 1.00 0.00 C ATOM 278 CG LEU A 20 18.809 25.668 16.985 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.962 25.056 15.869 1.00 0.00 C ATOM 280 CD2 LEU A 20 18.923 27.164 16.709 1.00 0.00 C ATOM 0 H LEU A 20 17.305 24.608 20.594 1.00 0.00 H new ATOM 0 HA LEU A 20 18.327 23.291 18.149 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.070 25.566 18.253 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.501 26.184 19.054 1.00 0.00 H new ATOM 0 HG LEU A 20 19.796 25.207 17.009 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.444 25.234 14.908 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.864 23.983 16.033 1.00 0.00 H new ATOM 0 HD13 LEU A 20 16.973 25.515 15.869 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.393 27.320 15.738 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.929 27.610 16.706 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.529 27.632 17.485 1.00 0.00 H new ATOM 292 N GLY A 21 20.758 23.281 18.812 1.00 0.00 N ATOM 293 CA GLY A 21 22.144 23.120 19.242 1.00 0.00 C ATOM 294 C GLY A 21 23.064 24.247 18.780 1.00 0.00 C ATOM 295 O GLY A 21 23.013 24.685 17.626 1.00 0.00 O ATOM 0 H GLY A 21 20.555 22.827 17.922 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.173 23.062 20.330 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.525 22.172 18.862 1.00 0.00 H new ATOM 299 N LYS A 22 23.945 24.660 19.692 1.00 0.00 N ATOM 300 CA LYS A 22 25.100 25.543 19.489 1.00 0.00 C ATOM 301 C LYS A 22 26.351 24.910 20.083 1.00 0.00 C ATOM 302 O LYS A 22 26.317 24.345 21.173 1.00 0.00 O ATOM 303 CB LYS A 22 24.871 26.905 20.170 1.00 0.00 C ATOM 304 CG LYS A 22 23.654 27.681 19.664 1.00 0.00 C ATOM 305 CD LYS A 22 23.705 28.018 18.172 1.00 0.00 C ATOM 306 CE LYS A 22 22.426 28.753 17.757 1.00 0.00 C ATOM 307 NZ LYS A 22 22.391 28.975 16.296 1.00 0.00 N ATOM 0 H LYS A 22 23.866 24.365 20.665 1.00 0.00 H new ATOM 0 HA LYS A 22 25.226 25.690 18.416 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.761 26.745 21.243 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.760 27.520 20.029 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.755 27.097 19.863 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.565 28.607 20.232 1.00 0.00 H new ATOM 0 HD2 LYS A 22 24.576 28.638 17.960 1.00 0.00 H new ATOM 0 HD3 LYS A 22 23.815 27.104 17.588 1.00 0.00 H new ATOM 0 HE2 LYS A 22 21.555 28.173 18.061 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.368 29.710 18.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 21.515 29.474 16.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 23.211 29.548 16.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 22.422 28.059 15.805 1.00 0.00 H new ATOM 321 N CYS A 23 27.461 25.035 19.374 1.00 0.00 N ATOM 322 CA CYS A 23 28.745 24.423 19.743 1.00 0.00 C ATOM 323 C CYS A 23 29.837 25.492 19.831 1.00 0.00 C ATOM 324 O CYS A 23 30.424 25.882 18.817 1.00 0.00 O ATOM 325 CB CYS A 23 29.094 23.318 18.742 1.00 0.00 C ATOM 326 SG CYS A 23 30.691 22.500 18.994 1.00 0.00 S ATOM 0 H CYS A 23 27.505 25.573 18.508 1.00 0.00 H new ATOM 0 HA CYS A 23 28.666 23.965 20.729 1.00 0.00 H new ATOM 0 HB2 CYS A 23 28.310 22.561 18.777 1.00 0.00 H new ATOM 0 HB3 CYS A 23 29.080 23.745 17.739 1.00 0.00 H new ATOM 0 HG CYS A 23 30.602 21.254 18.634 1.00 0.00 H new ATOM 331 N ILE A 24 30.128 25.947 21.052 1.00 0.00 N ATOM 332 CA ILE A 24 31.092 27.021 21.346 1.00 0.00 C ATOM 333 C ILE A 24 32.508 26.436 21.417 1.00 0.00 C ATOM 334 O ILE A 24 33.139 26.321 22.472 1.00 0.00 O ATOM 335 CB ILE A 24 30.670 27.861 22.570 1.00 0.00 C ATOM 336 CG1 ILE A 24 29.199 28.332 22.459 1.00 0.00 C ATOM 337 CG2 ILE A 24 31.566 29.114 22.649 1.00 0.00 C ATOM 338 CD1 ILE A 24 28.185 27.412 23.156 1.00 0.00 C ATOM 0 H ILE A 24 29.688 25.570 21.892 1.00 0.00 H new ATOM 0 HA ILE A 24 31.098 27.743 20.530 1.00 0.00 H new ATOM 0 HB ILE A 24 30.774 27.237 23.457 1.00 0.00 H new ATOM 0 HG12 ILE A 24 29.117 29.332 22.885 1.00 0.00 H new ATOM 0 HG13 ILE A 24 28.934 28.412 21.405 1.00 0.00 H new ATOM 0 HG21 ILE A 24 31.276 29.715 23.511 1.00 0.00 H new ATOM 0 HG22 ILE A 24 32.608 28.810 22.752 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.448 29.703 21.740 1.00 0.00 H new ATOM 0 HD11 ILE A 24 27.180 27.816 23.029 1.00 0.00 H new ATOM 0 HD12 ILE A 24 28.234 26.416 22.715 1.00 0.00 H new ATOM 0 HD13 ILE A 24 28.420 27.351 24.219 1.00 0.00 H new ATOM 350 N GLY A 25 32.924 25.966 20.243 1.00 0.00 N ATOM 351 CA GLY A 25 34.173 25.292 19.880 1.00 0.00 C ATOM 352 C GLY A 25 34.394 23.892 20.433 1.00 0.00 C ATOM 353 O GLY A 25 34.723 22.943 19.720 1.00 0.00 O ATOM 0 H GLY A 25 32.323 26.059 19.424 1.00 0.00 H new ATOM 0 HA2 GLY A 25 34.224 25.237 18.793 1.00 0.00 H new ATOM 0 HA3 GLY A 25 35.003 25.919 20.207 1.00 0.00 H new ATOM 357 N GLU A 26 34.178 23.790 21.725 1.00 0.00 N ATOM 358 CA GLU A 26 34.596 22.683 22.597 1.00 0.00 C ATOM 359 C GLU A 26 33.483 22.247 23.569 1.00 0.00 C ATOM 360 O GLU A 26 33.672 21.323 24.362 1.00 0.00 O ATOM 361 CB GLU A 26 35.862 23.102 23.368 1.00 0.00 C ATOM 362 CG GLU A 26 36.990 23.609 22.453 1.00 0.00 C ATOM 363 CD GLU A 26 38.221 24.020 23.253 1.00 0.00 C ATOM 364 OE1 GLU A 26 38.211 25.099 23.891 1.00 0.00 O ATOM 365 OE2 GLU A 26 39.223 23.263 23.261 1.00 0.00 O ATOM 0 H GLU A 26 33.677 24.514 22.239 1.00 0.00 H new ATOM 0 HA GLU A 26 34.812 21.818 21.970 1.00 0.00 H new ATOM 0 HB2 GLU A 26 35.603 23.884 24.081 1.00 0.00 H new ATOM 0 HB3 GLU A 26 36.226 22.252 23.945 1.00 0.00 H new ATOM 0 HG2 GLU A 26 37.261 22.828 21.743 1.00 0.00 H new ATOM 0 HG3 GLU A 26 36.633 24.459 21.872 1.00 0.00 H new ATOM 372 N GLU A 27 32.327 22.918 23.527 1.00 0.00 N ATOM 373 CA GLU A 27 31.212 22.749 24.475 1.00 0.00 C ATOM 374 C GLU A 27 29.851 22.948 23.773 1.00 0.00 C ATOM 375 O GLU A 27 29.669 23.913 23.025 1.00 0.00 O ATOM 376 CB GLU A 27 31.399 23.741 25.647 1.00 0.00 C ATOM 377 CG GLU A 27 31.108 23.152 27.033 1.00 0.00 C ATOM 378 CD GLU A 27 29.617 23.133 27.386 1.00 0.00 C ATOM 379 OE1 GLU A 27 28.935 22.125 27.084 1.00 0.00 O ATOM 380 OE2 GLU A 27 29.122 24.105 28.003 1.00 0.00 O ATOM 0 H GLU A 27 32.132 23.617 22.810 1.00 0.00 H new ATOM 0 HA GLU A 27 31.216 21.732 24.866 1.00 0.00 H new ATOM 0 HB2 GLU A 27 32.424 24.112 25.632 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.747 24.600 25.487 1.00 0.00 H new ATOM 0 HG2 GLU A 27 31.497 22.135 27.076 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.644 23.730 27.785 1.00 0.00 H new ATOM 387 N CYS A 28 28.900 22.034 23.993 1.00 0.00 N ATOM 388 CA CYS A 28 27.575 22.012 23.356 1.00 0.00 C ATOM 389 C CYS A 28 26.467 22.523 24.292 1.00 0.00 C ATOM 390 O CYS A 28 26.335 22.052 25.425 1.00 0.00 O ATOM 391 CB CYS A 28 27.273 20.581 22.897 1.00 0.00 C ATOM 392 SG CYS A 28 25.543 20.241 22.465 1.00 0.00 S ATOM 0 H CYS A 28 29.035 21.260 24.643 1.00 0.00 H new ATOM 0 HA CYS A 28 27.594 22.687 22.501 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.895 20.358 22.030 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.572 19.894 23.689 1.00 0.00 H new ATOM 397 N LYS A 29 25.644 23.472 23.827 1.00 0.00 N ATOM 398 CA LYS A 29 24.516 24.075 24.554 1.00 0.00 C ATOM 399 C LYS A 29 23.235 24.066 23.698 1.00 0.00 C ATOM 400 O LYS A 29 23.301 24.210 22.477 1.00 0.00 O ATOM 401 CB LYS A 29 24.907 25.512 24.935 1.00 0.00 C ATOM 402 CG LYS A 29 26.159 25.670 25.829 1.00 0.00 C ATOM 403 CD LYS A 29 25.897 25.622 27.341 1.00 0.00 C ATOM 404 CE LYS A 29 25.418 24.293 27.936 1.00 0.00 C ATOM 405 NZ LYS A 29 26.466 23.247 27.949 1.00 0.00 N ATOM 0 H LYS A 29 25.750 23.859 22.889 1.00 0.00 H new ATOM 0 HA LYS A 29 24.304 23.494 25.451 1.00 0.00 H new ATOM 0 HB2 LYS A 29 25.069 26.077 24.017 1.00 0.00 H new ATOM 0 HB3 LYS A 29 24.062 25.972 25.447 1.00 0.00 H new ATOM 0 HG2 LYS A 29 26.868 24.882 25.575 1.00 0.00 H new ATOM 0 HG3 LYS A 29 26.638 26.619 25.590 1.00 0.00 H new ATOM 0 HD2 LYS A 29 26.818 25.906 27.851 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.154 26.383 27.578 1.00 0.00 H new ATOM 0 HE2 LYS A 29 25.071 24.463 28.955 1.00 0.00 H new ATOM 0 HE3 LYS A 29 24.563 23.934 27.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 26.224 22.522 28.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 26.530 22.808 27.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 27.381 23.676 28.193 1.00 0.00 H new ATOM 419 N CYS A 30 22.070 23.936 24.336 1.00 0.00 N ATOM 420 CA CYS A 30 20.760 23.876 23.739 1.00 0.00 C ATOM 421 C CYS A 30 20.031 25.186 24.058 1.00 0.00 C ATOM 422 O CYS A 30 19.962 25.598 25.221 1.00 0.00 O ATOM 423 CB CYS A 30 20.124 22.620 24.321 1.00 0.00 C ATOM 424 SG CYS A 30 21.102 21.096 24.191 1.00 0.00 S ATOM 0 H CYS A 30 22.029 23.866 25.353 1.00 0.00 H new ATOM 0 HA CYS A 30 20.743 23.798 22.652 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.909 22.801 25.374 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.168 22.458 23.824 1.00 0.00 H new ATOM 429 N VAL A 31 19.478 25.836 23.033 1.00 0.00 N ATOM 430 CA VAL A 31 18.665 27.051 23.178 1.00 0.00 C ATOM 431 C VAL A 31 17.222 26.840 22.696 1.00 0.00 C ATOM 432 O VAL A 31 17.008 26.066 21.759 1.00 0.00 O ATOM 433 CB VAL A 31 19.306 28.279 22.528 1.00 0.00 C ATOM 434 CG1 VAL A 31 20.655 28.620 23.175 1.00 0.00 C ATOM 435 CG2 VAL A 31 19.502 28.112 21.018 1.00 0.00 C ATOM 0 H VAL A 31 19.582 25.532 22.065 1.00 0.00 H new ATOM 0 HA VAL A 31 18.623 27.258 24.247 1.00 0.00 H new ATOM 0 HB VAL A 31 18.607 29.099 22.694 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.081 29.497 22.688 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.508 28.829 24.235 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.336 27.776 23.063 1.00 0.00 H new ATOM 0 HG21 VAL A 31 19.960 29.012 20.609 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.150 27.257 20.828 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.535 27.948 20.542 1.00 0.00 H new ATOM 445 N PRO A 32 16.218 27.433 23.371 1.00 0.00 N ATOM 446 CA PRO A 32 14.850 26.944 23.290 1.00 0.00 C ATOM 447 C PRO A 32 14.197 27.225 21.947 1.00 0.00 C ATOM 448 O PRO A 32 14.027 28.377 21.545 1.00 0.00 O ATOM 449 CB PRO A 32 14.077 27.501 24.485 1.00 0.00 C ATOM 450 CG PRO A 32 14.975 28.613 25.018 1.00 0.00 C ATOM 451 CD PRO A 32 16.374 28.151 24.616 1.00 0.00 C ATOM 0 HA PRO A 32 14.844 25.855 23.347 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.101 27.884 24.186 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.901 26.734 25.239 1.00 0.00 H new ATOM 0 HG2 PRO A 32 14.727 29.578 24.576 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.882 28.723 26.098 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.045 29.001 24.494 1.00 0.00 H new ATOM 0 HD3 PRO A 32 16.808 27.510 25.383 1.00 0.00 H new ATOM 459 N TYR A 33 13.833 26.129 21.279 1.00 0.00 N ATOM 460 CA TYR A 33 13.053 26.102 20.025 1.00 0.00 C ATOM 461 C TYR A 33 11.717 25.361 20.189 1.00 0.00 C ATOM 462 O TYR A 33 11.018 25.107 19.179 1.00 0.00 O ATOM 463 CB TYR A 33 13.927 25.593 18.864 1.00 0.00 C ATOM 464 CG TYR A 33 14.521 26.727 18.045 1.00 0.00 C ATOM 465 CD1 TYR A 33 15.423 27.627 18.646 1.00 0.00 C ATOM 466 CD2 TYR A 33 14.136 26.915 16.699 1.00 0.00 C ATOM 467 CE1 TYR A 33 15.940 28.719 17.915 1.00 0.00 C ATOM 468 CE2 TYR A 33 14.672 27.986 15.951 1.00 0.00 C ATOM 469 CZ TYR A 33 15.582 28.882 16.556 1.00 0.00 C ATOM 470 OH TYR A 33 16.130 29.885 15.820 1.00 0.00 O ATOM 471 OXT TYR A 33 11.320 25.116 21.349 1.00 0.00 O ATOM 0 H TYR A 33 14.080 25.194 21.604 1.00 0.00 H new ATOM 0 HA TYR A 33 12.763 27.120 19.766 1.00 0.00 H new ATOM 0 HB2 TYR A 33 14.732 24.976 19.263 1.00 0.00 H new ATOM 0 HB3 TYR A 33 13.328 24.955 18.215 1.00 0.00 H new ATOM 0 HD1 TYR A 33 15.721 27.481 19.674 1.00 0.00 H new ATOM 0 HD2 TYR A 33 13.430 26.238 16.241 1.00 0.00 H new ATOM 0 HE1 TYR A 33 16.605 29.425 18.390 1.00 0.00 H new ATOM 0 HE2 TYR A 33 14.387 28.120 14.918 1.00 0.00 H new ATOM 0 HH TYR A 33 15.776 29.852 14.907 1.00 0.00 H new