USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 341 hydrogens (10 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 13 SER OG : rot 72:sc= -0.139 USER MOD Set 1.2: B 1 LYS NZ :NH3+ -173:sc= 1.92 (180deg=0.989) USER MOD Set 1.3: B 3 SER OG : rot 160:sc= -1.03! USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0.0327 X(o=0.033,f=0) USER MOD Single : A 5 THR OG1 : rot 59:sc= 0.449 USER MOD Single : A 9 THR OG1 : rot 180:sc= -1.75! USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.23 USER MOD Single : A 18 SER OG : rot 94:sc= 1.27 USER MOD Single : B 1 LYS N :NH3+ 154:sc= -0.0558 (180deg=-0.306) USER MOD Single : B 11 TYR OH : rot 30:sc= -0.359 USER MOD Single : B 14 THR OG1 : rot 76:sc= 1.2 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 90:sc= 1.25 USER MOD Single : B 22 SER OG : rot 75:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS B 1 -5.224 0.524 12.811 1.00 0.00 N ATOM 2 CA LYS B 1 -4.525 1.251 11.760 1.00 0.00 C ATOM 3 C LYS B 1 -5.474 1.544 10.599 1.00 0.00 C ATOM 4 O LYS B 1 -6.544 0.938 10.496 1.00 0.00 O ATOM 5 CB LYS B 1 -3.304 0.456 11.279 1.00 0.00 C ATOM 6 CG LYS B 1 -3.582 -1.021 11.038 1.00 0.00 C ATOM 7 CD LYS B 1 -2.336 -1.757 10.563 1.00 0.00 C ATOM 8 CE LYS B 1 -2.655 -3.179 10.122 1.00 0.00 C ATOM 9 NZ LYS B 1 -3.453 -3.212 8.866 1.00 0.00 N ATOM 0 H1 LYS B 1 -4.541 -0.040 13.357 1.00 0.00 H new ATOM 0 H2 LYS B 1 -5.699 1.199 13.443 1.00 0.00 H new ATOM 0 H3 LYS B 1 -5.932 -0.108 12.385 1.00 0.00 H new ATOM 0 HA LYS B 1 -4.174 2.200 12.165 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -2.935 0.901 10.355 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -2.508 0.549 12.018 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -3.946 -1.478 11.958 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -4.373 -1.126 10.295 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -1.885 -1.212 9.734 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -1.600 -1.782 11.366 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -1.726 -3.729 9.975 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -3.205 -3.688 10.913 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -3.748 -4.189 8.667 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -4.295 -2.612 8.974 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -2.874 -2.858 8.078 1.00 0.00 H new ATOM 23 N GLU B 2 -5.085 2.478 9.740 1.00 0.00 N ATOM 24 CA GLU B 2 -5.890 2.874 8.586 1.00 0.00 C ATOM 25 C GLU B 2 -5.787 1.850 7.452 1.00 0.00 C ATOM 26 O GLU B 2 -5.407 2.160 6.323 1.00 0.00 O ATOM 27 CB GLU B 2 -5.479 4.277 8.117 1.00 0.00 C ATOM 28 CG GLU B 2 -4.054 4.403 7.563 1.00 0.00 C ATOM 29 CD GLU B 2 -2.960 4.258 8.611 1.00 0.00 C ATOM 30 OE1 GLU B 2 -3.258 4.380 9.814 1.00 0.00 O ATOM 31 OE2 GLU B 2 -1.798 4.008 8.224 1.00 0.00 O ATOM 0 H GLU B 2 -4.203 2.984 9.822 1.00 0.00 H new ATOM 0 HA GLU B 2 -6.937 2.904 8.889 1.00 0.00 H new ATOM 0 HB2 GLU B 2 -6.178 4.602 7.347 1.00 0.00 H new ATOM 0 HB3 GLU B 2 -5.585 4.966 8.955 1.00 0.00 H new ATOM 0 HG2 GLU B 2 -3.907 3.645 6.794 1.00 0.00 H new ATOM 0 HG3 GLU B 2 -3.950 5.373 7.078 1.00 0.00 H new ATOM 38 N SER B 3 -6.145 0.626 7.776 1.00 0.00 N ATOM 39 CA SER B 3 -6.096 -0.479 6.830 1.00 0.00 C ATOM 40 C SER B 3 -7.184 -0.369 5.763 1.00 0.00 C ATOM 41 O SER B 3 -8.374 -0.468 6.062 1.00 0.00 O ATOM 42 CB SER B 3 -6.244 -1.803 7.578 1.00 0.00 C ATOM 43 OG SER B 3 -5.845 -1.672 8.934 1.00 0.00 O ATOM 0 H SER B 3 -6.479 0.364 8.703 1.00 0.00 H new ATOM 0 HA SER B 3 -5.131 -0.439 6.325 1.00 0.00 H new ATOM 0 HB2 SER B 3 -7.281 -2.136 7.531 1.00 0.00 H new ATOM 0 HB3 SER B 3 -5.641 -2.569 7.091 1.00 0.00 H new ATOM 0 HG SER B 3 -6.234 -2.400 9.461 1.00 0.00 H new ATOM 49 N VAL B 4 -6.769 -0.161 4.522 1.00 0.00 N ATOM 50 CA VAL B 4 -7.704 -0.068 3.411 1.00 0.00 C ATOM 51 C VAL B 4 -7.613 -1.327 2.555 1.00 0.00 C ATOM 52 O VAL B 4 -6.553 -1.949 2.460 1.00 0.00 O ATOM 53 CB VAL B 4 -7.458 1.183 2.538 1.00 0.00 C ATOM 54 CG1 VAL B 4 -7.993 2.428 3.229 1.00 0.00 C ATOM 55 CG2 VAL B 4 -5.980 1.348 2.218 1.00 0.00 C ATOM 0 H VAL B 4 -5.789 -0.053 4.259 1.00 0.00 H new ATOM 0 HA VAL B 4 -8.705 0.025 3.832 1.00 0.00 H new ATOM 0 HB VAL B 4 -7.993 1.047 1.598 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -7.811 3.300 2.600 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -9.064 2.319 3.397 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -7.487 2.559 4.186 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -5.838 2.236 1.603 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -5.417 1.455 3.145 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -5.625 0.471 1.677 1.00 0.00 H new ATOM 65 N ARG B 5 -8.725 -1.711 1.947 1.00 0.00 N ATOM 66 CA ARG B 5 -8.764 -2.912 1.123 1.00 0.00 C ATOM 67 C ARG B 5 -8.284 -2.627 -0.295 1.00 0.00 C ATOM 68 O ARG B 5 -9.061 -2.218 -1.155 1.00 0.00 O ATOM 69 CB ARG B 5 -10.178 -3.496 1.097 1.00 0.00 C ATOM 70 CG ARG B 5 -10.672 -3.942 2.464 1.00 0.00 C ATOM 71 CD ARG B 5 -9.981 -5.214 2.925 1.00 0.00 C ATOM 72 NE ARG B 5 -9.962 -5.331 4.383 1.00 0.00 N ATOM 73 CZ ARG B 5 -10.589 -6.284 5.074 1.00 0.00 C ATOM 74 NH1 ARG B 5 -11.291 -7.222 4.446 1.00 0.00 N ATOM 75 NH2 ARG B 5 -10.491 -6.310 6.397 1.00 0.00 N ATOM 0 H ARG B 5 -9.612 -1.210 2.008 1.00 0.00 H new ATOM 0 HA ARG B 5 -8.088 -3.643 1.566 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -10.864 -2.750 0.697 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -10.199 -4.347 0.416 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -10.496 -3.149 3.191 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -11.749 -4.106 2.426 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -10.491 -6.078 2.499 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -8.959 -5.228 2.547 1.00 0.00 H new ATOM 0 HE ARG B 5 -9.432 -4.635 4.908 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -11.353 -7.217 3.428 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -11.767 -7.947 4.982 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -9.938 -5.603 6.881 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -10.969 -7.037 6.930 1.00 0.00 H new ATOM 89 N LEU B 6 -6.996 -2.837 -0.522 1.00 0.00 N ATOM 90 CA LEU B 6 -6.401 -2.616 -1.832 1.00 0.00 C ATOM 91 C LEU B 6 -5.963 -3.944 -2.433 1.00 0.00 C ATOM 92 O LEU B 6 -4.919 -4.482 -2.081 1.00 0.00 O ATOM 93 CB LEU B 6 -5.204 -1.673 -1.728 1.00 0.00 C ATOM 94 CG LEU B 6 -5.488 -0.313 -1.088 1.00 0.00 C ATOM 95 CD1 LEU B 6 -4.188 0.432 -0.834 1.00 0.00 C ATOM 96 CD2 LEU B 6 -6.412 0.515 -1.969 1.00 0.00 C ATOM 0 H LEU B 6 -6.340 -3.162 0.188 1.00 0.00 H new ATOM 0 HA LEU B 6 -7.149 -2.157 -2.479 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.422 -2.169 -1.153 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.807 -1.507 -2.729 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.987 -0.480 -0.133 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -4.405 1.398 -0.378 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.559 -0.153 -0.163 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -3.666 0.586 -1.779 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -6.601 1.478 -1.495 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.943 0.674 -2.940 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -7.356 -0.014 -2.105 1.00 0.00 H new ATOM 108 N CYS B 7 -6.753 -4.462 -3.351 1.00 0.00 N ATOM 109 CA CYS B 7 -6.454 -5.747 -3.965 1.00 0.00 C ATOM 110 C CYS B 7 -5.498 -5.621 -5.150 1.00 0.00 C ATOM 111 O CYS B 7 -5.844 -5.051 -6.185 1.00 0.00 O ATOM 112 CB CYS B 7 -7.744 -6.436 -4.400 1.00 0.00 C ATOM 113 SG CYS B 7 -8.660 -7.191 -3.018 1.00 0.00 S ATOM 0 H CYS B 7 -7.606 -4.017 -3.690 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.952 -6.354 -3.211 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -8.386 -5.709 -4.898 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -7.507 -7.207 -5.133 1.00 0.00 H new ATOM 118 N GLY B 8 -4.290 -6.151 -4.967 1.00 0.00 N ATOM 119 CA GLY B 8 -3.267 -6.152 -6.007 1.00 0.00 C ATOM 120 C GLY B 8 -2.981 -4.794 -6.616 1.00 0.00 C ATOM 121 O GLY B 8 -2.274 -3.980 -6.024 1.00 0.00 O ATOM 0 H GLY B 8 -3.995 -6.590 -4.095 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.342 -6.549 -5.588 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.575 -6.833 -6.800 1.00 0.00 H new ATOM 125 N LEU B 9 -3.538 -4.565 -7.804 1.00 0.00 N ATOM 126 CA LEU B 9 -3.339 -3.322 -8.550 1.00 0.00 C ATOM 127 C LEU B 9 -3.603 -2.092 -7.694 1.00 0.00 C ATOM 128 O LEU B 9 -2.866 -1.109 -7.772 1.00 0.00 O ATOM 129 CB LEU B 9 -4.247 -3.296 -9.782 1.00 0.00 C ATOM 130 CG LEU B 9 -3.988 -4.403 -10.807 1.00 0.00 C ATOM 131 CD1 LEU B 9 -5.046 -4.373 -11.898 1.00 0.00 C ATOM 132 CD2 LEU B 9 -2.597 -4.261 -11.409 1.00 0.00 C ATOM 0 H LEU B 9 -4.141 -5.237 -8.278 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.294 -3.294 -8.860 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -5.283 -3.365 -9.451 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -4.134 -2.331 -10.277 1.00 0.00 H new ATOM 0 HG LEU B 9 -4.044 -5.365 -10.297 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -4.848 -5.166 -12.619 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -6.030 -4.523 -11.455 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -5.020 -3.408 -12.404 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -2.432 -5.057 -12.135 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.512 -3.294 -11.905 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.850 -4.330 -10.619 1.00 0.00 H new ATOM 144 N GLU B 10 -4.647 -2.153 -6.878 1.00 0.00 N ATOM 145 CA GLU B 10 -5.004 -1.039 -6.010 1.00 0.00 C ATOM 146 C GLU B 10 -3.867 -0.731 -5.037 1.00 0.00 C ATOM 147 O GLU B 10 -3.510 0.429 -4.823 1.00 0.00 O ATOM 148 CB GLU B 10 -6.292 -1.353 -5.245 1.00 0.00 C ATOM 149 CG GLU B 10 -7.434 -1.826 -6.135 1.00 0.00 C ATOM 150 CD GLU B 10 -7.538 -1.028 -7.419 1.00 0.00 C ATOM 151 OE1 GLU B 10 -7.885 0.167 -7.357 1.00 0.00 O ATOM 152 OE2 GLU B 10 -7.238 -1.588 -8.495 1.00 0.00 O ATOM 0 H GLU B 10 -5.262 -2.963 -6.799 1.00 0.00 H new ATOM 0 HA GLU B 10 -5.173 -0.158 -6.630 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -6.083 -2.120 -4.499 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -6.610 -0.461 -4.705 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -7.290 -2.879 -6.376 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -8.373 -1.750 -5.587 1.00 0.00 H new ATOM 159 N TYR B 11 -3.283 -1.780 -4.472 1.00 0.00 N ATOM 160 CA TYR B 11 -2.183 -1.626 -3.532 1.00 0.00 C ATOM 161 C TYR B 11 -0.939 -1.134 -4.260 1.00 0.00 C ATOM 162 O TYR B 11 -0.318 -0.156 -3.849 1.00 0.00 O ATOM 163 CB TYR B 11 -1.892 -2.952 -2.824 1.00 0.00 C ATOM 164 CG TYR B 11 -0.737 -2.886 -1.847 1.00 0.00 C ATOM 165 CD1 TYR B 11 -0.686 -1.905 -0.863 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.302 -3.805 -1.909 1.00 0.00 C ATOM 167 CE1 TYR B 11 0.366 -1.844 0.030 1.00 0.00 C ATOM 168 CE2 TYR B 11 1.358 -3.750 -1.020 1.00 0.00 C ATOM 169 CZ TYR B 11 1.385 -2.768 -0.053 1.00 0.00 C ATOM 170 OH TYR B 11 2.437 -2.707 0.831 1.00 0.00 O ATOM 0 H TYR B 11 -3.554 -2.747 -4.649 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.468 -0.889 -2.781 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.788 -3.272 -2.291 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.678 -3.713 -3.574 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -1.482 -1.179 -0.796 1.00 0.00 H new ATOM 0 HD2 TYR B 11 0.284 -4.576 -2.665 1.00 0.00 H new ATOM 0 HE1 TYR B 11 0.390 -1.076 0.789 1.00 0.00 H new ATOM 0 HE2 TYR B 11 2.158 -4.473 -1.082 1.00 0.00 H new ATOM 0 HH TYR B 11 2.128 -2.330 1.681 1.00 0.00 H new ATOM 180 N ILE B 12 -0.605 -1.808 -5.355 1.00 0.00 N ATOM 181 CA ILE B 12 0.560 -1.459 -6.163 1.00 0.00 C ATOM 182 C ILE B 12 0.514 0.010 -6.583 1.00 0.00 C ATOM 183 O ILE B 12 1.511 0.727 -6.485 1.00 0.00 O ATOM 184 CB ILE B 12 0.643 -2.348 -7.424 1.00 0.00 C ATOM 185 CG1 ILE B 12 0.783 -3.820 -7.032 1.00 0.00 C ATOM 186 CG2 ILE B 12 1.807 -1.925 -8.312 1.00 0.00 C ATOM 187 CD1 ILE B 12 0.537 -4.775 -8.181 1.00 0.00 C ATOM 0 H ILE B 12 -1.131 -2.608 -5.707 1.00 0.00 H new ATOM 0 HA ILE B 12 1.445 -1.627 -5.549 1.00 0.00 H new ATOM 0 HB ILE B 12 -0.281 -2.222 -7.988 1.00 0.00 H new ATOM 0 HG12 ILE B 12 1.785 -3.989 -6.637 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.081 -4.042 -6.228 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.844 -2.566 -9.193 1.00 0.00 H new ATOM 0 HG22 ILE B 12 1.670 -0.889 -8.622 1.00 0.00 H new ATOM 0 HG23 ILE B 12 2.740 -2.017 -7.757 1.00 0.00 H new ATOM 0 HD11 ILE B 12 0.653 -5.801 -7.832 1.00 0.00 H new ATOM 0 HD12 ILE B 12 -0.474 -4.633 -8.562 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.255 -4.579 -8.977 1.00 0.00 H new ATOM 199 N ARG B 13 -0.661 0.448 -7.023 1.00 0.00 N ATOM 200 CA ARG B 13 -0.867 1.823 -7.463 1.00 0.00 C ATOM 201 C ARG B 13 -0.594 2.807 -6.330 1.00 0.00 C ATOM 202 O ARG B 13 0.025 3.849 -6.536 1.00 0.00 O ATOM 203 CB ARG B 13 -2.299 1.995 -7.965 1.00 0.00 C ATOM 204 CG ARG B 13 -2.462 3.091 -9.004 1.00 0.00 C ATOM 205 CD ARG B 13 -3.888 3.137 -9.533 1.00 0.00 C ATOM 206 NE ARG B 13 -4.341 1.823 -10.000 1.00 0.00 N ATOM 207 CZ ARG B 13 -5.371 1.154 -9.471 1.00 0.00 C ATOM 208 NH1 ARG B 13 -6.069 1.674 -8.468 1.00 0.00 N ATOM 209 NH2 ARG B 13 -5.707 -0.037 -9.951 1.00 0.00 N ATOM 0 H ARG B 13 -1.494 -0.137 -7.085 1.00 0.00 H new ATOM 0 HA ARG B 13 -0.168 2.032 -8.273 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -2.640 1.051 -8.391 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.947 2.214 -7.116 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -2.203 4.054 -8.565 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -1.770 2.920 -9.829 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -4.555 3.493 -8.748 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -3.948 3.854 -10.352 1.00 0.00 H new ATOM 0 HE ARG B 13 -3.839 1.392 -10.777 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -5.821 2.590 -8.095 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -6.853 1.157 -8.070 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -5.179 -0.443 -10.724 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -6.493 -0.547 -9.547 1.00 0.00 H new ATOM 223 N THR B 14 -1.057 2.469 -5.137 1.00 0.00 N ATOM 224 CA THR B 14 -0.860 3.323 -3.978 1.00 0.00 C ATOM 225 C THR B 14 0.608 3.320 -3.543 1.00 0.00 C ATOM 226 O THR B 14 1.144 4.350 -3.127 1.00 0.00 O ATOM 227 CB THR B 14 -1.763 2.881 -2.810 1.00 0.00 C ATOM 228 OG1 THR B 14 -3.092 2.642 -3.295 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.807 3.943 -1.721 1.00 0.00 C ATOM 0 H THR B 14 -1.572 1.609 -4.947 1.00 0.00 H new ATOM 0 HA THR B 14 -1.135 4.339 -4.261 1.00 0.00 H new ATOM 0 HB THR B 14 -1.350 1.966 -2.385 1.00 0.00 H new ATOM 0 HG1 THR B 14 -3.117 1.788 -3.775 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.451 3.605 -0.909 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.801 4.114 -1.339 1.00 0.00 H new ATOM 0 HG23 THR B 14 -2.201 4.872 -2.134 1.00 0.00 H new ATOM 237 N VAL B 15 1.257 2.164 -3.668 1.00 0.00 N ATOM 238 CA VAL B 15 2.663 2.027 -3.298 1.00 0.00 C ATOM 239 C VAL B 15 3.540 2.929 -4.156 1.00 0.00 C ATOM 240 O VAL B 15 4.266 3.775 -3.636 1.00 0.00 O ATOM 241 CB VAL B 15 3.154 0.567 -3.435 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.661 0.477 -3.232 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.438 -0.333 -2.445 1.00 0.00 C ATOM 0 H VAL B 15 0.831 1.308 -4.023 1.00 0.00 H new ATOM 0 HA VAL B 15 2.743 2.325 -2.253 1.00 0.00 H new ATOM 0 HB VAL B 15 2.923 0.230 -4.445 1.00 0.00 H new ATOM 0 HG11 VAL B 15 4.981 -0.560 -3.333 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.166 1.087 -3.981 1.00 0.00 H new ATOM 0 HG13 VAL B 15 4.916 0.839 -2.236 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.797 -1.356 -2.557 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.636 0.012 -1.430 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.365 -0.302 -2.635 1.00 0.00 H new ATOM 253 N ILE B 16 3.448 2.765 -5.472 1.00 0.00 N ATOM 254 CA ILE B 16 4.249 3.558 -6.396 1.00 0.00 C ATOM 255 C ILE B 16 3.938 5.047 -6.262 1.00 0.00 C ATOM 256 O ILE B 16 4.815 5.889 -6.450 1.00 0.00 O ATOM 257 CB ILE B 16 4.053 3.109 -7.863 1.00 0.00 C ATOM 258 CG1 ILE B 16 2.572 3.155 -8.257 1.00 0.00 C ATOM 259 CG2 ILE B 16 4.621 1.709 -8.061 1.00 0.00 C ATOM 260 CD1 ILE B 16 2.286 2.629 -9.649 1.00 0.00 C ATOM 0 H ILE B 16 2.828 2.091 -5.921 1.00 0.00 H new ATOM 0 HA ILE B 16 5.292 3.391 -6.127 1.00 0.00 H new ATOM 0 HB ILE B 16 4.592 3.800 -8.511 1.00 0.00 H new ATOM 0 HG12 ILE B 16 1.997 2.575 -7.536 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.221 4.185 -8.190 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.478 1.402 -9.097 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.686 1.712 -7.827 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.106 1.011 -7.401 1.00 0.00 H new ATOM 0 HD11 ILE B 16 1.217 2.696 -9.851 1.00 0.00 H new ATOM 0 HD12 ILE B 16 2.831 3.224 -10.382 1.00 0.00 H new ATOM 0 HD13 ILE B 16 2.604 1.589 -9.717 1.00 0.00 H new ATOM 272 N TYR B 17 2.697 5.363 -5.911 1.00 0.00 N ATOM 273 CA TYR B 17 2.282 6.748 -5.743 1.00 0.00 C ATOM 274 C TYR B 17 2.977 7.377 -4.539 1.00 0.00 C ATOM 275 O TYR B 17 3.637 8.411 -4.661 1.00 0.00 O ATOM 276 CB TYR B 17 0.762 6.832 -5.575 1.00 0.00 C ATOM 277 CG TYR B 17 0.227 8.247 -5.546 1.00 0.00 C ATOM 278 CD1 TYR B 17 0.086 8.979 -6.719 1.00 0.00 C ATOM 279 CD2 TYR B 17 -0.138 8.850 -4.349 1.00 0.00 C ATOM 280 CE1 TYR B 17 -0.403 10.271 -6.698 1.00 0.00 C ATOM 281 CE2 TYR B 17 -0.628 10.141 -4.321 1.00 0.00 C ATOM 282 CZ TYR B 17 -0.759 10.847 -5.498 1.00 0.00 C ATOM 283 OH TYR B 17 -1.246 12.134 -5.474 1.00 0.00 O ATOM 0 H TYR B 17 1.962 4.678 -5.737 1.00 0.00 H new ATOM 0 HA TYR B 17 2.570 7.301 -6.637 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.285 6.290 -6.392 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.480 6.328 -4.651 1.00 0.00 H new ATOM 0 HD1 TYR B 17 0.363 8.531 -7.662 1.00 0.00 H new ATOM 0 HD2 TYR B 17 -0.037 8.300 -3.425 1.00 0.00 H new ATOM 0 HE1 TYR B 17 -0.506 10.827 -7.618 1.00 0.00 H new ATOM 0 HE2 TYR B 17 -0.907 10.595 -3.382 1.00 0.00 H new ATOM 0 HH TYR B 17 -1.450 12.389 -4.550 1.00 0.00 H new ATOM 293 N ILE B 18 2.842 6.740 -3.381 1.00 0.00 N ATOM 294 CA ILE B 18 3.449 7.246 -2.155 1.00 0.00 C ATOM 295 C ILE B 18 4.974 7.210 -2.242 1.00 0.00 C ATOM 296 O ILE B 18 5.645 8.178 -1.878 1.00 0.00 O ATOM 297 CB ILE B 18 2.977 6.449 -0.917 1.00 0.00 C ATOM 298 CG1 ILE B 18 1.468 6.635 -0.714 1.00 0.00 C ATOM 299 CG2 ILE B 18 3.741 6.884 0.330 1.00 0.00 C ATOM 300 CD1 ILE B 18 0.909 5.858 0.461 1.00 0.00 C ATOM 0 H ILE B 18 2.318 5.873 -3.265 1.00 0.00 H new ATOM 0 HA ILE B 18 3.126 8.281 -2.042 1.00 0.00 H new ATOM 0 HB ILE B 18 3.181 5.392 -1.088 1.00 0.00 H new ATOM 0 HG12 ILE B 18 1.258 7.695 -0.570 1.00 0.00 H new ATOM 0 HG13 ILE B 18 0.948 6.328 -1.621 1.00 0.00 H new ATOM 0 HG21 ILE B 18 3.393 6.310 1.189 1.00 0.00 H new ATOM 0 HG22 ILE B 18 4.807 6.708 0.184 1.00 0.00 H new ATOM 0 HG23 ILE B 18 3.570 7.945 0.509 1.00 0.00 H new ATOM 0 HD11 ILE B 18 -0.163 6.040 0.541 1.00 0.00 H new ATOM 0 HD12 ILE B 18 1.086 4.793 0.310 1.00 0.00 H new ATOM 0 HD13 ILE B 18 1.401 6.182 1.378 1.00 0.00 H new ATOM 312 N CYS B 19 5.512 6.106 -2.747 1.00 0.00 N ATOM 313 CA CYS B 19 6.957 5.948 -2.881 1.00 0.00 C ATOM 314 C CYS B 19 7.552 7.056 -3.747 1.00 0.00 C ATOM 315 O CYS B 19 8.602 7.610 -3.422 1.00 0.00 O ATOM 316 CB CYS B 19 7.300 4.576 -3.470 1.00 0.00 C ATOM 317 SG CYS B 19 7.303 3.202 -2.264 1.00 0.00 S ATOM 0 H CYS B 19 4.969 5.305 -3.071 1.00 0.00 H new ATOM 0 HA CYS B 19 7.393 6.020 -1.885 1.00 0.00 H new ATOM 0 HB2 CYS B 19 6.584 4.346 -4.259 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.283 4.633 -3.937 1.00 0.00 H new ATOM 322 N ALA B 20 6.874 7.392 -4.842 1.00 0.00 N ATOM 323 CA ALA B 20 7.354 8.442 -5.731 1.00 0.00 C ATOM 324 C ALA B 20 7.208 9.810 -5.081 1.00 0.00 C ATOM 325 O ALA B 20 8.124 10.623 -5.128 1.00 0.00 O ATOM 326 CB ALA B 20 6.621 8.413 -7.063 1.00 0.00 C ATOM 0 H ALA B 20 5.999 6.956 -5.132 1.00 0.00 H new ATOM 0 HA ALA B 20 8.411 8.256 -5.919 1.00 0.00 H new ATOM 0 HB1 ALA B 20 7.001 9.208 -7.705 1.00 0.00 H new ATOM 0 HB2 ALA B 20 6.782 7.449 -7.546 1.00 0.00 H new ATOM 0 HB3 ALA B 20 5.554 8.561 -6.895 1.00 0.00 H new ATOM 332 N SER B 21 6.061 10.053 -4.457 1.00 0.00 N ATOM 333 CA SER B 21 5.803 11.331 -3.802 1.00 0.00 C ATOM 334 C SER B 21 6.847 11.624 -2.725 1.00 0.00 C ATOM 335 O SER B 21 7.300 12.758 -2.583 1.00 0.00 O ATOM 336 CB SER B 21 4.405 11.338 -3.192 1.00 0.00 C ATOM 337 OG SER B 21 3.420 11.040 -4.169 1.00 0.00 O ATOM 0 H SER B 21 5.295 9.383 -4.391 1.00 0.00 H new ATOM 0 HA SER B 21 5.868 12.114 -4.557 1.00 0.00 H new ATOM 0 HB2 SER B 21 4.353 10.608 -2.385 1.00 0.00 H new ATOM 0 HB3 SER B 21 4.202 12.314 -2.752 1.00 0.00 H new ATOM 0 HG SER B 21 3.277 10.071 -4.205 1.00 0.00 H new ATOM 343 N SER B 22 7.238 10.593 -1.983 1.00 0.00 N ATOM 344 CA SER B 22 8.236 10.742 -0.929 1.00 0.00 C ATOM 345 C SER B 22 9.629 10.921 -1.535 1.00 0.00 C ATOM 346 O SER B 22 10.570 11.334 -0.860 1.00 0.00 O ATOM 347 CB SER B 22 8.205 9.522 -0.007 1.00 0.00 C ATOM 348 OG SER B 22 6.872 9.197 0.357 1.00 0.00 O ATOM 0 H SER B 22 6.879 9.645 -2.092 1.00 0.00 H new ATOM 0 HA SER B 22 8.002 11.631 -0.343 1.00 0.00 H new ATOM 0 HB2 SER B 22 8.668 8.671 -0.507 1.00 0.00 H new ATOM 0 HB3 SER B 22 8.792 9.723 0.889 1.00 0.00 H new ATOM 0 HG SER B 22 6.420 8.772 -0.402 1.00 0.00 H new ATOM 354 N ARG B 23 9.742 10.604 -2.816 1.00 0.00 N ATOM 355 CA ARG B 23 10.997 10.731 -3.536 1.00 0.00 C ATOM 356 C ARG B 23 11.116 12.125 -4.147 1.00 0.00 C ATOM 357 O ARG B 23 12.201 12.711 -4.175 1.00 0.00 O ATOM 358 CB ARG B 23 11.083 9.654 -4.629 1.00 0.00 C ATOM 359 CG ARG B 23 11.994 10.007 -5.800 1.00 0.00 C ATOM 360 CD ARG B 23 13.460 9.744 -5.479 1.00 0.00 C ATOM 361 NE ARG B 23 14.004 10.746 -4.561 1.00 0.00 N ATOM 362 CZ ARG B 23 15.108 10.584 -3.836 1.00 0.00 C ATOM 363 NH1 ARG B 23 15.813 9.460 -3.927 1.00 0.00 N ATOM 364 NH2 ARG B 23 15.505 11.553 -3.016 1.00 0.00 N ATOM 0 H ARG B 23 8.969 10.253 -3.382 1.00 0.00 H new ATOM 0 HA ARG B 23 11.823 10.590 -2.839 1.00 0.00 H new ATOM 0 HB2 ARG B 23 11.435 8.726 -4.179 1.00 0.00 H new ATOM 0 HB3 ARG B 23 10.080 9.462 -5.011 1.00 0.00 H new ATOM 0 HG2 ARG B 23 11.704 9.424 -6.674 1.00 0.00 H new ATOM 0 HG3 ARG B 23 11.862 11.058 -6.059 1.00 0.00 H new ATOM 0 HD2 ARG B 23 13.563 8.753 -5.038 1.00 0.00 H new ATOM 0 HD3 ARG B 23 14.040 9.744 -6.402 1.00 0.00 H new ATOM 0 HE ARG B 23 13.502 11.629 -4.471 1.00 0.00 H new ATOM 0 HH11 ARG B 23 15.508 8.716 -4.555 1.00 0.00 H new ATOM 0 HH12 ARG B 23 16.658 9.342 -3.369 1.00 0.00 H new ATOM 0 HH21 ARG B 23 14.964 12.415 -2.945 1.00 0.00 H new ATOM 0 HH22 ARG B 23 16.350 11.434 -2.458 1.00 0.00 H new ATOM 378 N TRP B 24 9.998 12.648 -4.630 1.00 0.00 N ATOM 379 CA TRP B 24 9.980 13.964 -5.252 1.00 0.00 C ATOM 380 C TRP B 24 9.915 15.063 -4.197 1.00 0.00 C ATOM 381 O TRP B 24 10.647 16.048 -4.267 1.00 0.00 O ATOM 382 CB TRP B 24 8.799 14.083 -6.220 1.00 0.00 C ATOM 383 CG TRP B 24 8.805 13.047 -7.309 1.00 0.00 C ATOM 384 CD1 TRP B 24 7.799 12.179 -7.618 1.00 0.00 C ATOM 385 CD2 TRP B 24 9.867 12.770 -8.232 1.00 0.00 C ATOM 386 NE1 TRP B 24 8.167 11.382 -8.673 1.00 0.00 N ATOM 387 CE2 TRP B 24 9.432 11.725 -9.069 1.00 0.00 C ATOM 388 CE3 TRP B 24 11.142 13.303 -8.432 1.00 0.00 C ATOM 389 CZ2 TRP B 24 10.226 11.206 -10.089 1.00 0.00 C ATOM 390 CZ3 TRP B 24 11.930 12.788 -9.443 1.00 0.00 C ATOM 391 CH2 TRP B 24 11.470 11.749 -10.261 1.00 0.00 C ATOM 0 H TRP B 24 9.092 12.181 -4.603 1.00 0.00 H new ATOM 0 HA TRP B 24 10.906 14.086 -5.815 1.00 0.00 H new ATOM 0 HB2 TRP B 24 7.869 14.001 -5.657 1.00 0.00 H new ATOM 0 HB3 TRP B 24 8.810 15.074 -6.673 1.00 0.00 H new ATOM 0 HD1 TRP B 24 6.849 12.127 -7.106 1.00 0.00 H new ATOM 0 HE1 TRP B 24 7.591 10.653 -9.094 1.00 0.00 H new ATOM 0 HE3 TRP B 24 11.506 14.105 -7.807 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 9.873 10.405 -10.721 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 12.918 13.194 -9.605 1.00 0.00 H new ATOM 0 HH2 TRP B 24 12.110 11.369 -11.043 1.00 0.00 H new HETATM 402 N NH2 B 25 9.039 14.896 -3.218 1.00 0.00 N TER 405 NH2 B 25 HETATM 406 N PCA A 1 -1.849 -13.146 4.551 1.00 0.00 N HETATM 407 CA PCA A 1 -0.598 -13.869 4.361 1.00 0.00 C HETATM 408 CB PCA A 1 -0.975 -14.975 3.381 1.00 0.00 C HETATM 409 CG PCA A 1 -2.453 -14.797 3.078 1.00 0.00 C HETATM 410 CD PCA A 1 -2.900 -13.578 3.862 1.00 0.00 C HETATM 411 OE PCA A 1 -4.030 -13.091 3.842 1.00 0.00 O HETATM 412 C PCA A 1 0.488 -12.954 3.807 1.00 0.00 C HETATM 413 O PCA A 1 1.387 -12.529 4.530 1.00 0.00 O HETATM 0 H2 PCA A 1 -2.570 -13.793 4.929 1.00 0.00 H new HETATM 0 HA PCA A 1 -0.182 -14.262 5.288 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -0.381 -14.905 2.470 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -0.783 -15.958 3.812 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -2.617 -14.655 2.010 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -3.020 -15.680 3.373 1.00 0.00 H new ATOM 420 N ASP A 2 0.386 -12.651 2.524 1.00 0.00 N ATOM 421 CA ASP A 2 1.339 -11.765 1.868 1.00 0.00 C ATOM 422 C ASP A 2 0.897 -10.319 2.076 1.00 0.00 C ATOM 423 O ASP A 2 -0.268 -10.076 2.363 1.00 0.00 O ATOM 424 CB ASP A 2 1.460 -12.120 0.376 1.00 0.00 C ATOM 425 CG ASP A 2 1.721 -10.919 -0.514 1.00 0.00 C ATOM 426 OD1 ASP A 2 2.846 -10.382 -0.495 1.00 0.00 O ATOM 427 OD2 ASP A 2 0.788 -10.499 -1.221 1.00 0.00 O ATOM 0 H ASP A 2 -0.349 -13.006 1.912 1.00 0.00 H new ATOM 0 HA ASP A 2 2.329 -11.889 2.307 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.268 -12.840 0.247 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.542 -12.610 0.052 1.00 0.00 H new ATOM 432 N LEU A 3 1.816 -9.370 1.946 1.00 0.00 N ATOM 433 CA LEU A 3 1.496 -7.958 2.147 1.00 0.00 C ATOM 434 C LEU A 3 0.361 -7.508 1.231 1.00 0.00 C ATOM 435 O LEU A 3 -0.626 -6.934 1.688 1.00 0.00 O ATOM 436 CB LEU A 3 2.732 -7.090 1.904 1.00 0.00 C ATOM 437 CG LEU A 3 3.054 -6.095 3.021 1.00 0.00 C ATOM 438 CD1 LEU A 3 4.380 -5.405 2.753 1.00 0.00 C ATOM 439 CD2 LEU A 3 1.942 -5.066 3.168 1.00 0.00 C ATOM 0 H LEU A 3 2.790 -9.550 1.702 1.00 0.00 H new ATOM 0 HA LEU A 3 1.170 -7.838 3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.593 -7.743 1.760 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.592 -6.537 0.975 1.00 0.00 H new ATOM 0 HG LEU A 3 3.132 -6.649 3.956 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.593 -4.701 3.557 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.174 -6.150 2.703 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.326 -4.868 1.806 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.194 -4.370 3.968 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.827 -4.518 2.233 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.007 -5.572 3.409 1.00 0.00 H new ATOM 451 N GLN A 4 0.498 -7.799 -0.053 1.00 0.00 N ATOM 452 CA GLN A 4 -0.505 -7.418 -1.043 1.00 0.00 C ATOM 453 C GLN A 4 -1.768 -8.253 -0.865 1.00 0.00 C ATOM 454 O GLN A 4 -2.885 -7.770 -1.042 1.00 0.00 O ATOM 455 CB GLN A 4 0.048 -7.613 -2.457 1.00 0.00 C ATOM 456 CG GLN A 4 1.518 -7.248 -2.593 1.00 0.00 C ATOM 457 CD GLN A 4 2.214 -8.037 -3.682 1.00 0.00 C ATOM 458 OE1 GLN A 4 2.304 -7.593 -4.826 1.00 0.00 O ATOM 459 NE2 GLN A 4 2.702 -9.218 -3.335 1.00 0.00 N ATOM 0 H GLN A 4 1.298 -8.301 -0.439 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.752 -6.366 -0.898 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.088 -8.654 -2.751 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -0.534 -7.007 -3.152 1.00 0.00 H new ATOM 0 HG2 GLN A 4 1.606 -6.183 -2.808 1.00 0.00 H new ATOM 0 HG3 GLN A 4 2.022 -7.424 -1.643 1.00 0.00 H new ATOM 0 HE21 GLN A 4 2.605 -9.548 -2.375 1.00 0.00 H new ATOM 0 HE22 GLN A 4 3.175 -9.798 -4.028 1.00 0.00 H new ATOM 468 N THR A 5 -1.569 -9.511 -0.516 1.00 0.00 N ATOM 469 CA THR A 5 -2.659 -10.445 -0.299 1.00 0.00 C ATOM 470 C THR A 5 -3.501 -10.051 0.919 1.00 0.00 C ATOM 471 O THR A 5 -4.731 -9.990 0.844 1.00 0.00 O ATOM 472 CB THR A 5 -2.104 -11.873 -0.118 1.00 0.00 C ATOM 473 OG1 THR A 5 -1.306 -12.226 -1.256 1.00 0.00 O ATOM 474 CG2 THR A 5 -3.229 -12.884 0.049 1.00 0.00 C ATOM 0 H THR A 5 -0.643 -9.915 -0.375 1.00 0.00 H new ATOM 0 HA THR A 5 -3.305 -10.416 -1.177 1.00 0.00 H new ATOM 0 HB THR A 5 -1.493 -11.890 0.784 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.570 -11.585 -1.351 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.807 -13.881 0.174 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.821 -12.628 0.927 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.866 -12.869 -0.835 1.00 0.00 H new ATOM 482 N LEU A 6 -2.830 -9.742 2.025 1.00 0.00 N ATOM 483 CA LEU A 6 -3.503 -9.362 3.262 1.00 0.00 C ATOM 484 C LEU A 6 -4.208 -8.018 3.113 1.00 0.00 C ATOM 485 O LEU A 6 -4.996 -7.626 3.968 1.00 0.00 O ATOM 486 CB LEU A 6 -2.508 -9.309 4.426 1.00 0.00 C ATOM 487 CG LEU A 6 -3.124 -9.099 5.808 1.00 0.00 C ATOM 488 CD1 LEU A 6 -3.690 -10.404 6.346 1.00 0.00 C ATOM 489 CD2 LEU A 6 -2.096 -8.523 6.768 1.00 0.00 C ATOM 0 H LEU A 6 -1.812 -9.748 2.089 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.254 -10.122 3.478 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.940 -10.239 4.438 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.798 -8.504 4.238 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.943 -8.385 5.715 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.124 -10.234 7.331 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.460 -10.773 5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.892 -11.142 6.424 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.553 -8.380 7.747 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.255 -9.211 6.857 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.742 -7.564 6.389 1.00 0.00 H new ATOM 501 N CYS A 7 -3.927 -7.318 2.023 1.00 0.00 N ATOM 502 CA CYS A 7 -4.556 -6.032 1.760 1.00 0.00 C ATOM 503 C CYS A 7 -6.059 -6.201 1.562 1.00 0.00 C ATOM 504 O CYS A 7 -6.832 -5.264 1.755 1.00 0.00 O ATOM 505 CB CYS A 7 -3.944 -5.378 0.526 1.00 0.00 C ATOM 506 SG CYS A 7 -2.375 -4.516 0.837 1.00 0.00 S ATOM 0 H CYS A 7 -3.267 -7.620 1.306 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.383 -5.389 2.623 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.780 -6.143 -0.233 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.660 -4.667 0.113 1.00 0.00 H new ATOM 511 N CYS A 8 -6.469 -7.402 1.180 1.00 0.00 N ATOM 512 CA CYS A 8 -7.877 -7.690 0.967 1.00 0.00 C ATOM 513 C CYS A 8 -8.456 -8.447 2.163 1.00 0.00 C ATOM 514 O CYS A 8 -9.666 -8.428 2.393 1.00 0.00 O ATOM 515 CB CYS A 8 -8.061 -8.489 -0.326 1.00 0.00 C ATOM 516 SG CYS A 8 -7.181 -7.786 -1.758 1.00 0.00 S ATOM 0 H CYS A 8 -5.846 -8.192 1.012 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.418 -6.749 0.870 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.714 -9.509 -0.164 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.124 -8.547 -0.558 1.00 0.00 H new ATOM 521 N THR A 9 -7.584 -9.103 2.925 1.00 0.00 N ATOM 522 CA THR A 9 -7.997 -9.856 4.105 1.00 0.00 C ATOM 523 C THR A 9 -8.145 -8.932 5.314 1.00 0.00 C ATOM 524 O THR A 9 -9.174 -8.936 5.992 1.00 0.00 O ATOM 525 CB THR A 9 -6.971 -10.956 4.432 1.00 0.00 C ATOM 526 OG1 THR A 9 -6.022 -11.061 3.364 1.00 0.00 O ATOM 527 CG2 THR A 9 -7.655 -12.297 4.640 1.00 0.00 C ATOM 0 H THR A 9 -6.581 -9.128 2.744 1.00 0.00 H new ATOM 0 HA THR A 9 -8.961 -10.315 3.885 1.00 0.00 H new ATOM 0 HB THR A 9 -6.460 -10.685 5.356 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.368 -11.760 3.575 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.907 -13.055 4.869 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.360 -12.221 5.468 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.189 -12.578 3.732 1.00 0.00 H new ATOM 535 N ASP A 10 -7.107 -8.144 5.567 1.00 0.00 N ATOM 536 CA ASP A 10 -7.093 -7.193 6.678 1.00 0.00 C ATOM 537 C ASP A 10 -7.130 -5.776 6.133 1.00 0.00 C ATOM 538 O ASP A 10 -7.998 -4.970 6.479 1.00 0.00 O ATOM 539 CB ASP A 10 -5.824 -7.365 7.522 1.00 0.00 C ATOM 540 CG ASP A 10 -5.683 -6.288 8.589 1.00 0.00 C ATOM 541 OD1 ASP A 10 -6.588 -6.162 9.436 1.00 0.00 O ATOM 542 OD2 ASP A 10 -4.661 -5.562 8.575 1.00 0.00 O ATOM 0 H ASP A 10 -6.252 -8.144 5.011 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.966 -7.381 7.303 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.839 -8.345 7.999 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.951 -7.342 6.869 1.00 0.00 H new ATOM 547 N GLY A 11 -6.195 -5.499 5.244 1.00 0.00 N ATOM 548 CA GLY A 11 -6.092 -4.193 4.650 1.00 0.00 C ATOM 549 C GLY A 11 -4.764 -3.555 4.970 1.00 0.00 C ATOM 550 O GLY A 11 -4.290 -3.632 6.102 1.00 0.00 O ATOM 0 H GLY A 11 -5.497 -6.168 4.921 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.211 -4.271 3.569 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.901 -3.559 5.014 1.00 0.00 H new ATOM 554 N CYS A 12 -4.147 -2.941 3.986 1.00 0.00 N ATOM 555 CA CYS A 12 -2.869 -2.294 4.199 1.00 0.00 C ATOM 556 C CYS A 12 -3.087 -0.849 4.590 1.00 0.00 C ATOM 557 O CYS A 12 -3.978 -0.183 4.065 1.00 0.00 O ATOM 558 CB CYS A 12 -2.007 -2.381 2.943 1.00 0.00 C ATOM 559 SG CYS A 12 -2.962 -2.665 1.419 1.00 0.00 S ATOM 0 H CYS A 12 -4.506 -2.875 3.034 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.345 -2.806 5.006 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.439 -1.457 2.838 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.284 -3.188 3.064 1.00 0.00 H new ATOM 564 N SER A 13 -2.300 -0.375 5.528 1.00 0.00 N ATOM 565 CA SER A 13 -2.412 0.987 5.986 1.00 0.00 C ATOM 566 C SER A 13 -1.278 1.824 5.415 1.00 0.00 C ATOM 567 O SER A 13 -0.347 1.290 4.803 1.00 0.00 O ATOM 568 CB SER A 13 -2.386 0.999 7.511 1.00 0.00 C ATOM 569 OG SER A 13 -3.244 -0.005 8.030 1.00 0.00 O ATOM 0 H SER A 13 -1.571 -0.918 5.990 1.00 0.00 H new ATOM 0 HA SER A 13 -3.352 1.419 5.643 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.368 0.834 7.865 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.697 1.977 7.878 1.00 0.00 H new ATOM 0 HG SER A 13 -2.846 -0.887 7.876 1.00 0.00 H new ATOM 575 N MET A 14 -1.356 3.132 5.601 1.00 0.00 N ATOM 576 CA MET A 14 -0.321 4.024 5.110 1.00 0.00 C ATOM 577 C MET A 14 0.952 3.767 5.886 1.00 0.00 C ATOM 578 O MET A 14 2.057 3.929 5.376 1.00 0.00 O ATOM 579 CB MET A 14 -0.743 5.482 5.265 1.00 0.00 C ATOM 580 CG MET A 14 0.002 6.428 4.337 1.00 0.00 C ATOM 581 SD MET A 14 -0.558 8.135 4.482 1.00 0.00 S ATOM 582 CE MET A 14 0.580 8.957 3.368 1.00 0.00 C ATOM 0 H MET A 14 -2.123 3.597 6.087 1.00 0.00 H new ATOM 0 HA MET A 14 -0.156 3.833 4.050 1.00 0.00 H new ATOM 0 HB2 MET A 14 -1.813 5.565 5.074 1.00 0.00 H new ATOM 0 HB3 MET A 14 -0.578 5.792 6.297 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.068 6.380 4.557 1.00 0.00 H new ATOM 0 HG3 MET A 14 -0.126 6.095 3.307 1.00 0.00 H new ATOM 0 HE1 MET A 14 0.362 10.025 3.348 1.00 0.00 H new ATOM 0 HE2 MET A 14 1.602 8.802 3.713 1.00 0.00 H new ATOM 0 HE3 MET A 14 0.469 8.545 2.365 1.00 0.00 H new ATOM 592 N THR A 15 0.766 3.359 7.125 1.00 0.00 N ATOM 593 CA THR A 15 1.867 3.043 8.018 1.00 0.00 C ATOM 594 C THR A 15 2.751 1.933 7.440 1.00 0.00 C ATOM 595 O THR A 15 3.954 2.132 7.239 1.00 0.00 O ATOM 596 CB THR A 15 1.335 2.621 9.399 1.00 0.00 C ATOM 597 OG1 THR A 15 -0.047 2.252 9.292 1.00 0.00 O ATOM 598 CG2 THR A 15 1.486 3.749 10.408 1.00 0.00 C ATOM 0 H THR A 15 -0.156 3.236 7.544 1.00 0.00 H new ATOM 0 HA THR A 15 2.473 3.942 8.127 1.00 0.00 H new ATOM 0 HB THR A 15 1.918 1.768 9.746 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.383 1.982 10.172 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.103 3.425 11.376 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.539 4.012 10.505 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.924 4.619 10.068 1.00 0.00 H new ATOM 606 N ASP A 16 2.148 0.777 7.147 1.00 0.00 N ATOM 607 CA ASP A 16 2.891 -0.356 6.590 1.00 0.00 C ATOM 608 C ASP A 16 3.463 0.009 5.228 1.00 0.00 C ATOM 609 O ASP A 16 4.610 -0.307 4.914 1.00 0.00 O ATOM 610 CB ASP A 16 1.999 -1.597 6.425 1.00 0.00 C ATOM 611 CG ASP A 16 0.872 -1.678 7.432 1.00 0.00 C ATOM 612 OD1 ASP A 16 1.073 -2.260 8.516 1.00 0.00 O ATOM 613 OD2 ASP A 16 -0.225 -1.166 7.127 1.00 0.00 O ATOM 0 H ASP A 16 1.153 0.602 7.285 1.00 0.00 H new ATOM 0 HA ASP A 16 3.693 -0.588 7.291 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.577 -1.598 5.420 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.617 -2.491 6.512 1.00 0.00 H new ATOM 618 N LEU A 17 2.651 0.688 4.428 1.00 0.00 N ATOM 619 CA LEU A 17 3.046 1.099 3.087 1.00 0.00 C ATOM 620 C LEU A 17 4.267 2.020 3.122 1.00 0.00 C ATOM 621 O LEU A 17 5.200 1.845 2.342 1.00 0.00 O ATOM 622 CB LEU A 17 1.870 1.797 2.395 1.00 0.00 C ATOM 623 CG LEU A 17 1.922 1.830 0.865 1.00 0.00 C ATOM 624 CD1 LEU A 17 0.521 1.956 0.291 1.00 0.00 C ATOM 625 CD2 LEU A 17 2.797 2.976 0.381 1.00 0.00 C ATOM 0 H LEU A 17 1.705 0.968 4.688 1.00 0.00 H new ATOM 0 HA LEU A 17 3.322 0.208 2.522 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.948 1.301 2.698 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.815 2.823 2.760 1.00 0.00 H new ATOM 0 HG LEU A 17 2.359 0.894 0.517 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.574 1.978 -0.797 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.080 1.103 0.608 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.062 2.877 0.651 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.820 2.981 -0.709 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.390 3.921 0.740 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.809 2.848 0.765 1.00 0.00 H new ATOM 637 N SER A 18 4.265 2.994 4.028 1.00 0.00 N ATOM 638 CA SER A 18 5.383 3.927 4.142 1.00 0.00 C ATOM 639 C SER A 18 6.661 3.186 4.519 1.00 0.00 C ATOM 640 O SER A 18 7.748 3.541 4.068 1.00 0.00 O ATOM 641 CB SER A 18 5.077 5.014 5.174 1.00 0.00 C ATOM 642 OG SER A 18 3.895 5.721 4.833 1.00 0.00 O ATOM 0 H SER A 18 3.507 3.158 4.690 1.00 0.00 H new ATOM 0 HA SER A 18 5.529 4.403 3.172 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.964 4.563 6.160 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.915 5.708 5.236 1.00 0.00 H new ATOM 0 HG SER A 18 3.128 5.313 5.286 1.00 0.00 H new ATOM 648 N ALA A 19 6.522 2.140 5.332 1.00 0.00 N ATOM 649 CA ALA A 19 7.667 1.340 5.747 1.00 0.00 C ATOM 650 C ALA A 19 8.250 0.599 4.549 1.00 0.00 C ATOM 651 O ALA A 19 9.435 0.268 4.518 1.00 0.00 O ATOM 652 CB ALA A 19 7.266 0.362 6.841 1.00 0.00 C ATOM 0 H ALA A 19 5.629 1.829 5.714 1.00 0.00 H new ATOM 0 HA ALA A 19 8.431 2.005 6.150 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.134 -0.227 7.138 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.889 0.914 7.702 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.487 -0.303 6.467 1.00 0.00 H new ATOM 658 N LEU A 20 7.397 0.344 3.565 1.00 0.00 N ATOM 659 CA LEU A 20 7.802 -0.335 2.343 1.00 0.00 C ATOM 660 C LEU A 20 8.429 0.669 1.381 1.00 0.00 C ATOM 661 O LEU A 20 9.243 0.315 0.528 1.00 0.00 O ATOM 662 CB LEU A 20 6.588 -0.992 1.683 1.00 0.00 C ATOM 663 CG LEU A 20 6.911 -2.051 0.632 1.00 0.00 C ATOM 664 CD1 LEU A 20 7.097 -3.405 1.291 1.00 0.00 C ATOM 665 CD2 LEU A 20 5.813 -2.111 -0.419 1.00 0.00 C ATOM 0 H LEU A 20 6.410 0.601 3.592 1.00 0.00 H new ATOM 0 HA LEU A 20 8.533 -1.105 2.589 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.976 -1.450 2.460 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.983 -0.214 1.217 1.00 0.00 H new ATOM 0 HG LEU A 20 7.842 -1.778 0.136 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.327 -4.151 0.531 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.917 -3.352 2.007 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.181 -3.686 1.810 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.060 -2.871 -1.160 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.866 -2.363 0.058 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.725 -1.141 -0.909 1.00 0.00 H new ATOM 677 N CYS A 21 8.046 1.927 1.544 1.00 0.00 N ATOM 678 CA CYS A 21 8.545 3.005 0.706 1.00 0.00 C ATOM 679 C CYS A 21 9.867 3.543 1.247 1.00 0.00 C ATOM 680 O CYS A 21 9.963 4.701 1.653 1.00 0.00 O ATOM 681 CB CYS A 21 7.504 4.127 0.629 1.00 0.00 C ATOM 682 SG CYS A 21 6.246 3.896 -0.673 1.00 0.00 S ATOM 0 H CYS A 21 7.383 2.227 2.258 1.00 0.00 H new ATOM 0 HA CYS A 21 8.723 2.615 -0.296 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.002 4.208 1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.018 5.073 0.457 1.00 0.00 H new HETATM 687 N NH2 A 22 10.888 2.698 1.252 1.00 0.00 N TER 690 NH2 A 22