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: B 1 LYS NZ :NH3+ 166:sc= 2.97 (180deg=1.29) USER MOD Set 1.2: B 3 SER OG : rot -66:sc= 1.61 USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0145 (180deg=-0.0145) USER MOD Single : A 4 GLN : amide:sc= 1.13 K(o=1.1,f=-0.32) USER MOD Single : A 5 THR OG1 : rot 60:sc= 0.0602 USER MOD Single : A 9 THR OG1 : rot -160:sc= -1.62 USER MOD Single : A 13 SER OG : rot 87:sc= 1.27 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 67:sc= 0.151 USER MOD Single : A 18 SER OG : rot 84:sc= 1.25 USER MOD Single : B 1 LYS N :NH3+ 145:sc= 0.973 (180deg=-0.888!) USER MOD Single : B 11 TYR OH : rot 180:sc= -0.103 USER MOD Single : B 14 THR OG1 : rot 76:sc= 1.3 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 90:sc= 1.23 USER MOD Single : B 22 SER OG : rot 79:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS B 1 -6.930 -3.826 11.892 1.00 0.00 N ATOM 2 CA LYS B 1 -6.794 -2.383 12.020 1.00 0.00 C ATOM 3 C LYS B 1 -7.395 -1.668 10.811 1.00 0.00 C ATOM 4 O LYS B 1 -7.077 -1.986 9.663 1.00 0.00 O ATOM 5 CB LYS B 1 -5.321 -1.996 12.195 1.00 0.00 C ATOM 6 CG LYS B 1 -4.386 -2.670 11.202 1.00 0.00 C ATOM 7 CD LYS B 1 -3.651 -1.653 10.344 1.00 0.00 C ATOM 8 CE LYS B 1 -3.028 -2.307 9.122 1.00 0.00 C ATOM 9 NZ LYS B 1 -4.057 -2.917 8.243 1.00 0.00 N ATOM 0 H1 LYS B 1 -6.098 -4.291 12.308 1.00 0.00 H new ATOM 0 H2 LYS B 1 -7.787 -4.139 12.390 1.00 0.00 H new ATOM 0 H3 LYS B 1 -7.002 -4.080 10.886 1.00 0.00 H new ATOM 0 HA LYS B 1 -7.344 -2.068 12.907 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -5.225 -0.915 12.094 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -5.006 -2.251 13.207 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -3.663 -3.282 11.741 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -4.958 -3.341 10.561 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -4.343 -0.873 10.028 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -2.874 -1.169 10.936 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -2.463 -1.564 8.560 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -2.320 -3.073 9.440 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -3.636 -3.141 7.319 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -4.415 -3.790 8.681 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -4.843 -2.248 8.112 1.00 0.00 H new ATOM 23 N GLU B 2 -8.263 -0.701 11.082 1.00 0.00 N ATOM 24 CA GLU B 2 -8.918 0.062 10.029 1.00 0.00 C ATOM 25 C GLU B 2 -7.892 0.767 9.152 1.00 0.00 C ATOM 26 O GLU B 2 -7.053 1.526 9.640 1.00 0.00 O ATOM 27 CB GLU B 2 -9.890 1.081 10.629 1.00 0.00 C ATOM 28 CG GLU B 2 -10.787 1.745 9.594 1.00 0.00 C ATOM 29 CD GLU B 2 -11.636 0.749 8.824 1.00 0.00 C ATOM 30 OE1 GLU B 2 -11.694 -0.433 9.224 1.00 0.00 O ATOM 31 OE2 GLU B 2 -12.228 1.137 7.798 1.00 0.00 O ATOM 0 H GLU B 2 -8.530 -0.426 12.027 1.00 0.00 H new ATOM 0 HA GLU B 2 -9.481 -0.635 9.408 1.00 0.00 H new ATOM 0 HB2 GLU B 2 -10.513 0.583 11.373 1.00 0.00 H new ATOM 0 HB3 GLU B 2 -9.321 1.850 11.152 1.00 0.00 H new ATOM 0 HG2 GLU B 2 -11.439 2.462 10.092 1.00 0.00 H new ATOM 0 HG3 GLU B 2 -10.170 2.308 8.893 1.00 0.00 H new ATOM 38 N SER B 3 -7.963 0.500 7.859 1.00 0.00 N ATOM 39 CA SER B 3 -7.047 1.087 6.899 1.00 0.00 C ATOM 40 C SER B 3 -7.655 1.032 5.499 1.00 0.00 C ATOM 41 O SER B 3 -8.827 0.694 5.346 1.00 0.00 O ATOM 42 CB SER B 3 -5.710 0.345 6.947 1.00 0.00 C ATOM 43 OG SER B 3 -5.886 -1.010 7.335 1.00 0.00 O ATOM 0 H SER B 3 -8.654 -0.127 7.448 1.00 0.00 H new ATOM 0 HA SER B 3 -6.871 2.133 7.152 1.00 0.00 H new ATOM 0 HB2 SER B 3 -5.233 0.386 5.968 1.00 0.00 H new ATOM 0 HB3 SER B 3 -5.040 0.842 7.649 1.00 0.00 H new ATOM 0 HG SER B 3 -6.202 -1.046 8.262 1.00 0.00 H new ATOM 49 N VAL B 4 -6.873 1.360 4.480 1.00 0.00 N ATOM 50 CA VAL B 4 -7.375 1.332 3.113 1.00 0.00 C ATOM 51 C VAL B 4 -7.322 -0.092 2.578 1.00 0.00 C ATOM 52 O VAL B 4 -6.448 -0.866 2.954 1.00 0.00 O ATOM 53 CB VAL B 4 -6.574 2.257 2.172 1.00 0.00 C ATOM 54 CG1 VAL B 4 -7.475 2.814 1.080 1.00 0.00 C ATOM 55 CG2 VAL B 4 -5.905 3.387 2.946 1.00 0.00 C ATOM 0 H VAL B 4 -5.898 1.646 4.572 1.00 0.00 H new ATOM 0 HA VAL B 4 -8.403 1.695 3.139 1.00 0.00 H new ATOM 0 HB VAL B 4 -5.788 1.663 1.705 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -6.894 3.464 0.426 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -7.892 1.992 0.498 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -8.285 3.385 1.533 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -5.349 4.021 2.256 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -6.666 3.981 3.452 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -5.222 2.968 3.684 1.00 0.00 H new ATOM 65 N ARG B 5 -8.253 -0.437 1.707 1.00 0.00 N ATOM 66 CA ARG B 5 -8.301 -1.780 1.145 1.00 0.00 C ATOM 67 C ARG B 5 -7.969 -1.748 -0.340 1.00 0.00 C ATOM 68 O ARG B 5 -8.777 -1.312 -1.158 1.00 0.00 O ATOM 69 CB ARG B 5 -9.676 -2.421 1.376 1.00 0.00 C ATOM 70 CG ARG B 5 -9.874 -2.964 2.787 1.00 0.00 C ATOM 71 CD ARG B 5 -10.320 -1.875 3.752 1.00 0.00 C ATOM 72 NE ARG B 5 -10.231 -2.298 5.151 1.00 0.00 N ATOM 73 CZ ARG B 5 -10.807 -1.647 6.163 1.00 0.00 C ATOM 74 NH1 ARG B 5 -11.535 -0.562 5.930 1.00 0.00 N ATOM 75 NH2 ARG B 5 -10.648 -2.076 7.409 1.00 0.00 N ATOM 0 H ARG B 5 -8.985 0.190 1.373 1.00 0.00 H new ATOM 0 HA ARG B 5 -7.554 -2.389 1.654 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -10.450 -1.682 1.169 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -9.812 -3.233 0.662 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -10.617 -3.761 2.769 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -8.942 -3.405 3.141 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -9.705 -0.988 3.604 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -11.348 -1.591 3.526 1.00 0.00 H new ATOM 0 HE ARG B 5 -9.697 -3.140 5.364 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -11.655 -0.224 4.975 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -11.974 -0.066 6.706 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -10.084 -2.905 7.595 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -11.090 -1.576 8.181 1.00 0.00 H new ATOM 89 N LEU B 6 -6.769 -2.202 -0.675 1.00 0.00 N ATOM 90 CA LEU B 6 -6.307 -2.226 -2.057 1.00 0.00 C ATOM 91 C LEU B 6 -6.028 -3.661 -2.489 1.00 0.00 C ATOM 92 O LEU B 6 -5.543 -4.465 -1.698 1.00 0.00 O ATOM 93 CB LEU B 6 -5.030 -1.389 -2.220 1.00 0.00 C ATOM 94 CG LEU B 6 -5.166 0.130 -2.031 1.00 0.00 C ATOM 95 CD1 LEU B 6 -6.480 0.643 -2.599 1.00 0.00 C ATOM 96 CD2 LEU B 6 -5.026 0.503 -0.563 1.00 0.00 C ATOM 0 H LEU B 6 -6.092 -2.562 -0.002 1.00 0.00 H new ATOM 0 HA LEU B 6 -7.090 -1.800 -2.684 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.291 -1.755 -1.507 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.629 -1.572 -3.217 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.359 0.609 -2.584 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -6.545 1.721 -2.449 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -6.527 0.421 -3.665 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -7.311 0.155 -2.090 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -5.125 1.583 -0.451 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.805 0.005 0.015 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -4.048 0.189 -0.200 1.00 0.00 H new ATOM 108 N CYS B 7 -6.316 -3.979 -3.742 1.00 0.00 N ATOM 109 CA CYS B 7 -6.093 -5.327 -4.246 1.00 0.00 C ATOM 110 C CYS B 7 -5.034 -5.357 -5.345 1.00 0.00 C ATOM 111 O CYS B 7 -5.232 -4.792 -6.420 1.00 0.00 O ATOM 112 CB CYS B 7 -7.401 -5.918 -4.770 1.00 0.00 C ATOM 113 SG CYS B 7 -8.472 -6.584 -3.461 1.00 0.00 S ATOM 0 H CYS B 7 -6.702 -3.327 -4.425 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.727 -5.929 -3.414 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -7.945 -5.148 -5.317 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -7.173 -6.712 -5.481 1.00 0.00 H new ATOM 118 N GLY B 8 -3.909 -6.011 -5.047 1.00 0.00 N ATOM 119 CA GLY B 8 -2.810 -6.155 -5.999 1.00 0.00 C ATOM 120 C GLY B 8 -2.400 -4.865 -6.678 1.00 0.00 C ATOM 121 O GLY B 8 -1.699 -4.046 -6.088 1.00 0.00 O ATOM 0 H GLY B 8 -3.736 -6.453 -4.144 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -1.946 -6.568 -5.479 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.098 -6.878 -6.762 1.00 0.00 H new ATOM 125 N LEU B 9 -2.850 -4.692 -7.918 1.00 0.00 N ATOM 126 CA LEU B 9 -2.527 -3.513 -8.717 1.00 0.00 C ATOM 127 C LEU B 9 -2.854 -2.224 -7.974 1.00 0.00 C ATOM 128 O LEU B 9 -2.081 -1.268 -8.013 1.00 0.00 O ATOM 129 CB LEU B 9 -3.283 -3.551 -10.047 1.00 0.00 C ATOM 130 CG LEU B 9 -2.952 -4.738 -10.953 1.00 0.00 C ATOM 131 CD1 LEU B 9 -3.862 -4.747 -12.171 1.00 0.00 C ATOM 132 CD2 LEU B 9 -1.491 -4.696 -11.381 1.00 0.00 C ATOM 0 H LEU B 9 -3.449 -5.365 -8.397 1.00 0.00 H new ATOM 0 HA LEU B 9 -1.454 -3.529 -8.908 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -4.353 -3.562 -9.838 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.074 -2.630 -10.591 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.118 -5.656 -10.389 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -3.613 -5.598 -12.805 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -4.900 -4.826 -11.849 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -3.726 -3.823 -12.734 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.276 -5.549 -12.025 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.298 -3.772 -11.926 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -0.852 -4.737 -10.499 1.00 0.00 H new ATOM 144 N GLU B 10 -3.993 -2.209 -7.291 1.00 0.00 N ATOM 145 CA GLU B 10 -4.414 -1.035 -6.536 1.00 0.00 C ATOM 146 C GLU B 10 -3.420 -0.748 -5.416 1.00 0.00 C ATOM 147 O GLU B 10 -3.062 0.402 -5.161 1.00 0.00 O ATOM 148 CB GLU B 10 -5.817 -1.243 -5.954 1.00 0.00 C ATOM 149 CG GLU B 10 -6.826 -1.788 -6.955 1.00 0.00 C ATOM 150 CD GLU B 10 -6.745 -1.092 -8.298 1.00 0.00 C ATOM 151 OE1 GLU B 10 -7.081 0.106 -8.373 1.00 0.00 O ATOM 152 OE2 GLU B 10 -6.311 -1.734 -9.276 1.00 0.00 O ATOM 0 H GLU B 10 -4.641 -2.996 -7.245 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.443 -0.181 -7.213 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.751 -1.929 -5.109 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -6.183 -0.293 -5.565 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -6.656 -2.856 -7.092 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -7.832 -1.674 -6.551 1.00 0.00 H new ATOM 159 N TYR B 11 -2.962 -1.810 -4.768 1.00 0.00 N ATOM 160 CA TYR B 11 -2.002 -1.697 -3.680 1.00 0.00 C ATOM 161 C TYR B 11 -0.665 -1.208 -4.218 1.00 0.00 C ATOM 162 O TYR B 11 -0.110 -0.223 -3.733 1.00 0.00 O ATOM 163 CB TYR B 11 -1.839 -3.056 -2.984 1.00 0.00 C ATOM 164 CG TYR B 11 -0.653 -3.142 -2.046 1.00 0.00 C ATOM 165 CD1 TYR B 11 -0.687 -2.544 -0.794 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.498 -3.829 -2.414 1.00 0.00 C ATOM 167 CE1 TYR B 11 0.393 -2.628 0.065 1.00 0.00 C ATOM 168 CE2 TYR B 11 1.581 -3.916 -1.561 1.00 0.00 C ATOM 169 CZ TYR B 11 1.523 -3.315 -0.323 1.00 0.00 C ATOM 170 OH TYR B 11 2.599 -3.398 0.528 1.00 0.00 O ATOM 0 H TYR B 11 -3.243 -2.767 -4.980 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.368 -0.975 -2.950 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.747 -3.274 -2.422 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.742 -3.830 -3.745 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -1.571 -2.005 -0.486 1.00 0.00 H new ATOM 0 HD2 TYR B 11 0.546 -4.303 -3.383 1.00 0.00 H new ATOM 0 HE1 TYR B 11 0.351 -2.157 1.036 1.00 0.00 H new ATOM 0 HE2 TYR B 11 2.468 -4.452 -1.863 1.00 0.00 H new ATOM 0 HH TYR B 11 3.313 -3.918 0.103 1.00 0.00 H new ATOM 180 N ILE B 12 -0.178 -1.895 -5.242 1.00 0.00 N ATOM 181 CA ILE B 12 1.091 -1.564 -5.874 1.00 0.00 C ATOM 182 C ILE B 12 1.104 -0.115 -6.357 1.00 0.00 C ATOM 183 O ILE B 12 2.065 0.618 -6.119 1.00 0.00 O ATOM 184 CB ILE B 12 1.365 -2.509 -7.065 1.00 0.00 C ATOM 185 CG1 ILE B 12 1.464 -3.957 -6.583 1.00 0.00 C ATOM 186 CG2 ILE B 12 2.637 -2.108 -7.798 1.00 0.00 C ATOM 187 CD1 ILE B 12 1.350 -4.970 -7.699 1.00 0.00 C ATOM 0 H ILE B 12 -0.651 -2.697 -5.658 1.00 0.00 H new ATOM 0 HA ILE B 12 1.875 -1.689 -5.127 1.00 0.00 H new ATOM 0 HB ILE B 12 0.531 -2.426 -7.762 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.416 -4.097 -6.071 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.678 -4.143 -5.851 1.00 0.00 H new ATOM 0 HG21 ILE B 12 2.807 -2.789 -8.632 1.00 0.00 H new ATOM 0 HG22 ILE B 12 2.534 -1.091 -8.176 1.00 0.00 H new ATOM 0 HG23 ILE B 12 3.483 -2.156 -7.112 1.00 0.00 H new ATOM 0 HD11 ILE B 12 1.429 -5.976 -7.287 1.00 0.00 H new ATOM 0 HD12 ILE B 12 0.387 -4.856 -8.197 1.00 0.00 H new ATOM 0 HD13 ILE B 12 2.152 -4.810 -8.419 1.00 0.00 H new ATOM 199 N ARG B 13 0.020 0.293 -7.009 1.00 0.00 N ATOM 200 CA ARG B 13 -0.109 1.647 -7.538 1.00 0.00 C ATOM 201 C ARG B 13 -0.009 2.689 -6.427 1.00 0.00 C ATOM 202 O ARG B 13 0.660 3.709 -6.581 1.00 0.00 O ATOM 203 CB ARG B 13 -1.442 1.797 -8.268 1.00 0.00 C ATOM 204 CG ARG B 13 -1.422 2.830 -9.382 1.00 0.00 C ATOM 205 CD ARG B 13 -2.747 2.863 -10.129 1.00 0.00 C ATOM 206 NE ARG B 13 -3.158 1.529 -10.575 1.00 0.00 N ATOM 207 CZ ARG B 13 -4.271 0.911 -10.166 1.00 0.00 C ATOM 208 NH1 ARG B 13 -5.102 1.511 -9.323 1.00 0.00 N ATOM 209 NH2 ARG B 13 -4.557 -0.307 -10.607 1.00 0.00 N ATOM 0 H ARG B 13 -0.790 -0.302 -7.185 1.00 0.00 H new ATOM 0 HA ARG B 13 0.711 1.815 -8.236 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -1.726 0.832 -8.686 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.211 2.071 -7.546 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -1.213 3.815 -8.964 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -0.615 2.602 -10.078 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -3.518 3.283 -9.482 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -2.661 3.523 -10.992 1.00 0.00 H new ATOM 0 HE ARG B 13 -2.557 1.041 -11.239 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -4.894 2.450 -8.983 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -5.949 1.033 -9.015 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -3.927 -0.774 -11.259 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -5.407 -0.776 -10.294 1.00 0.00 H new ATOM 223 N THR B 14 -0.674 2.425 -5.311 1.00 0.00 N ATOM 224 CA THR B 14 -0.654 3.342 -4.182 1.00 0.00 C ATOM 225 C THR B 14 0.734 3.385 -3.541 1.00 0.00 C ATOM 226 O THR B 14 1.218 4.451 -3.152 1.00 0.00 O ATOM 227 CB THR B 14 -1.707 2.943 -3.127 1.00 0.00 C ATOM 228 OG1 THR B 14 -2.967 2.699 -3.769 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.875 4.037 -2.083 1.00 0.00 C ATOM 0 H THR B 14 -1.233 1.585 -5.164 1.00 0.00 H new ATOM 0 HA THR B 14 -0.898 4.335 -4.559 1.00 0.00 H new ATOM 0 HB THR B 14 -1.364 2.037 -2.628 1.00 0.00 H new ATOM 0 HG1 THR B 14 -2.943 1.827 -4.216 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.623 3.730 -1.352 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.924 4.208 -1.579 1.00 0.00 H new ATOM 0 HG23 THR B 14 -2.199 4.957 -2.569 1.00 0.00 H new ATOM 237 N VAL B 15 1.379 2.226 -3.460 1.00 0.00 N ATOM 238 CA VAL B 15 2.709 2.127 -2.872 1.00 0.00 C ATOM 239 C VAL B 15 3.733 2.905 -3.696 1.00 0.00 C ATOM 240 O VAL B 15 4.392 3.807 -3.181 1.00 0.00 O ATOM 241 CB VAL B 15 3.164 0.655 -2.741 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.620 0.566 -2.306 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.277 -0.091 -1.760 1.00 0.00 C ATOM 0 H VAL B 15 1.001 1.340 -3.795 1.00 0.00 H new ATOM 0 HA VAL B 15 2.648 2.562 -1.875 1.00 0.00 H new ATOM 0 HB VAL B 15 3.074 0.189 -3.722 1.00 0.00 H new ATOM 0 HG11 VAL B 15 4.911 -0.481 -2.222 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.251 1.061 -3.044 1.00 0.00 H new ATOM 0 HG13 VAL B 15 4.741 1.055 -1.339 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.612 -1.125 -1.680 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.335 0.386 -0.781 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.246 -0.070 -2.113 1.00 0.00 H new ATOM 253 N ILE B 16 3.836 2.579 -4.983 1.00 0.00 N ATOM 254 CA ILE B 16 4.798 3.242 -5.862 1.00 0.00 C ATOM 255 C ILE B 16 4.555 4.748 -5.925 1.00 0.00 C ATOM 256 O ILE B 16 5.498 5.527 -6.055 1.00 0.00 O ATOM 257 CB ILE B 16 4.790 2.653 -7.293 1.00 0.00 C ATOM 258 CG1 ILE B 16 3.403 2.778 -7.933 1.00 0.00 C ATOM 259 CG2 ILE B 16 5.240 1.198 -7.263 1.00 0.00 C ATOM 260 CD1 ILE B 16 3.335 2.260 -9.355 1.00 0.00 C ATOM 0 H ILE B 16 3.269 1.864 -5.439 1.00 0.00 H new ATOM 0 HA ILE B 16 5.780 3.060 -5.426 1.00 0.00 H new ATOM 0 HB ILE B 16 5.490 3.224 -7.903 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.682 2.234 -7.323 1.00 0.00 H new ATOM 0 HG13 ILE B 16 3.102 3.826 -7.923 1.00 0.00 H new ATOM 0 HG21 ILE B 16 5.231 0.793 -8.275 1.00 0.00 H new ATOM 0 HG22 ILE B 16 6.250 1.138 -6.857 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.562 0.620 -6.635 1.00 0.00 H new ATOM 0 HD11 ILE B 16 2.322 2.383 -9.739 1.00 0.00 H new ATOM 0 HD12 ILE B 16 4.030 2.820 -9.980 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.603 1.204 -9.371 1.00 0.00 H new ATOM 272 N TYR B 17 3.293 5.154 -5.812 1.00 0.00 N ATOM 273 CA TYR B 17 2.939 6.567 -5.843 1.00 0.00 C ATOM 274 C TYR B 17 3.582 7.299 -4.669 1.00 0.00 C ATOM 275 O TYR B 17 4.226 8.336 -4.843 1.00 0.00 O ATOM 276 CB TYR B 17 1.416 6.734 -5.802 1.00 0.00 C ATOM 277 CG TYR B 17 0.955 8.175 -5.773 1.00 0.00 C ATOM 278 CD1 TYR B 17 1.120 9.001 -6.879 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.350 8.708 -4.641 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.697 10.316 -6.856 1.00 0.00 C ATOM 281 CE2 TYR B 17 -0.075 10.022 -4.611 1.00 0.00 C ATOM 282 CZ TYR B 17 0.101 10.822 -5.720 1.00 0.00 C ATOM 283 OH TYR B 17 -0.323 12.130 -5.694 1.00 0.00 O ATOM 0 H TYR B 17 2.500 4.523 -5.698 1.00 0.00 H new ATOM 0 HA TYR B 17 3.313 7.000 -6.771 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.983 6.242 -6.673 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.028 6.221 -4.922 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.586 8.608 -7.771 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.210 8.085 -3.770 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.832 10.945 -7.724 1.00 0.00 H new ATOM 0 HE2 TYR B 17 -0.543 10.421 -3.723 1.00 0.00 H new ATOM 0 HH TYR B 17 -0.722 12.327 -4.821 1.00 0.00 H new ATOM 293 N ILE B 18 3.418 6.741 -3.477 1.00 0.00 N ATOM 294 CA ILE B 18 3.981 7.333 -2.274 1.00 0.00 C ATOM 295 C ILE B 18 5.500 7.215 -2.278 1.00 0.00 C ATOM 296 O ILE B 18 6.208 8.188 -2.019 1.00 0.00 O ATOM 297 CB ILE B 18 3.427 6.662 -0.998 1.00 0.00 C ATOM 298 CG1 ILE B 18 1.913 6.853 -0.909 1.00 0.00 C ATOM 299 CG2 ILE B 18 4.109 7.221 0.246 1.00 0.00 C ATOM 300 CD1 ILE B 18 1.287 6.147 0.273 1.00 0.00 C ATOM 0 H ILE B 18 2.898 5.878 -3.319 1.00 0.00 H new ATOM 0 HA ILE B 18 3.694 8.384 -2.270 1.00 0.00 H new ATOM 0 HB ILE B 18 3.640 5.594 -1.053 1.00 0.00 H new ATOM 0 HG12 ILE B 18 1.692 7.918 -0.845 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.453 6.486 -1.827 1.00 0.00 H new ATOM 0 HG21 ILE B 18 3.703 6.734 1.133 1.00 0.00 H new ATOM 0 HG22 ILE B 18 5.181 7.034 0.188 1.00 0.00 H new ATOM 0 HG23 ILE B 18 3.930 8.295 0.308 1.00 0.00 H new ATOM 0 HD11 ILE B 18 0.212 6.325 0.275 1.00 0.00 H new ATOM 0 HD12 ILE B 18 1.478 5.076 0.200 1.00 0.00 H new ATOM 0 HD13 ILE B 18 1.720 6.531 1.197 1.00 0.00 H new ATOM 312 N CYS B 19 5.989 6.024 -2.599 1.00 0.00 N ATOM 313 CA CYS B 19 7.421 5.754 -2.626 1.00 0.00 C ATOM 314 C CYS B 19 8.160 6.694 -3.573 1.00 0.00 C ATOM 315 O CYS B 19 9.269 7.134 -3.270 1.00 0.00 O ATOM 316 CB CYS B 19 7.679 4.299 -3.016 1.00 0.00 C ATOM 317 SG CYS B 19 7.038 3.083 -1.817 1.00 0.00 S ATOM 0 H CYS B 19 5.409 5.223 -2.847 1.00 0.00 H new ATOM 0 HA CYS B 19 7.807 5.930 -1.622 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.225 4.109 -3.989 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.753 4.149 -3.131 1.00 0.00 H new ATOM 322 N ALA B 20 7.552 7.005 -4.712 1.00 0.00 N ATOM 323 CA ALA B 20 8.175 7.901 -5.674 1.00 0.00 C ATOM 324 C ALA B 20 8.131 9.338 -5.179 1.00 0.00 C ATOM 325 O ALA B 20 9.145 10.023 -5.166 1.00 0.00 O ATOM 326 CB ALA B 20 7.512 7.793 -7.037 1.00 0.00 C ATOM 0 H ALA B 20 6.636 6.652 -4.989 1.00 0.00 H new ATOM 0 HA ALA B 20 9.217 7.600 -5.779 1.00 0.00 H new ATOM 0 HB1 ALA B 20 8.000 8.475 -7.734 1.00 0.00 H new ATOM 0 HB2 ALA B 20 7.602 6.771 -7.406 1.00 0.00 H new ATOM 0 HB3 ALA B 20 6.458 8.056 -6.951 1.00 0.00 H new ATOM 332 N SER B 21 6.963 9.788 -4.754 1.00 0.00 N ATOM 333 CA SER B 21 6.809 11.151 -4.263 1.00 0.00 C ATOM 334 C SER B 21 7.735 11.414 -3.073 1.00 0.00 C ATOM 335 O SER B 21 8.268 12.510 -2.920 1.00 0.00 O ATOM 336 CB SER B 21 5.362 11.398 -3.875 1.00 0.00 C ATOM 337 OG SER B 21 4.485 11.046 -4.934 1.00 0.00 O ATOM 0 H SER B 21 6.108 9.233 -4.738 1.00 0.00 H new ATOM 0 HA SER B 21 7.087 11.840 -5.061 1.00 0.00 H new ATOM 0 HB2 SER B 21 5.116 10.818 -2.986 1.00 0.00 H new ATOM 0 HB3 SER B 21 5.225 12.448 -3.618 1.00 0.00 H new ATOM 0 HG SER B 21 4.233 10.103 -4.850 1.00 0.00 H new ATOM 343 N SER B 22 7.941 10.393 -2.247 1.00 0.00 N ATOM 344 CA SER B 22 8.824 10.507 -1.091 1.00 0.00 C ATOM 345 C SER B 22 10.270 10.251 -1.516 1.00 0.00 C ATOM 346 O SER B 22 11.144 9.960 -0.697 1.00 0.00 O ATOM 347 CB SER B 22 8.403 9.514 -0.005 1.00 0.00 C ATOM 348 OG SER B 22 6.998 9.541 0.188 1.00 0.00 O ATOM 0 H SER B 22 7.508 9.476 -2.357 1.00 0.00 H new ATOM 0 HA SER B 22 8.750 11.516 -0.684 1.00 0.00 H new ATOM 0 HB2 SER B 22 8.716 8.508 -0.285 1.00 0.00 H new ATOM 0 HB3 SER B 22 8.907 9.756 0.930 1.00 0.00 H new ATOM 0 HG SER B 22 6.561 9.023 -0.520 1.00 0.00 H new ATOM 354 N ARG B 23 10.497 10.342 -2.816 1.00 0.00 N ATOM 355 CA ARG B 23 11.808 10.139 -3.398 1.00 0.00 C ATOM 356 C ARG B 23 12.180 11.335 -4.265 1.00 0.00 C ATOM 357 O ARG B 23 13.330 11.771 -4.283 1.00 0.00 O ATOM 358 CB ARG B 23 11.812 8.864 -4.244 1.00 0.00 C ATOM 359 CG ARG B 23 13.159 8.543 -4.860 1.00 0.00 C ATOM 360 CD ARG B 23 14.119 7.974 -3.823 1.00 0.00 C ATOM 361 NE ARG B 23 13.709 6.642 -3.360 1.00 0.00 N ATOM 362 CZ ARG B 23 13.130 6.394 -2.177 1.00 0.00 C ATOM 363 NH1 ARG B 23 12.863 7.389 -1.335 1.00 0.00 N ATOM 364 NH2 ARG B 23 12.812 5.146 -1.844 1.00 0.00 N ATOM 0 H ARG B 23 9.771 10.560 -3.499 1.00 0.00 H new ATOM 0 HA ARG B 23 12.540 10.037 -2.597 1.00 0.00 H new ATOM 0 HB2 ARG B 23 11.498 8.026 -3.622 1.00 0.00 H new ATOM 0 HB3 ARG B 23 11.074 8.965 -5.040 1.00 0.00 H new ATOM 0 HG2 ARG B 23 13.029 7.826 -5.671 1.00 0.00 H new ATOM 0 HG3 ARG B 23 13.586 9.445 -5.298 1.00 0.00 H new ATOM 0 HD2 ARG B 23 15.120 7.916 -4.250 1.00 0.00 H new ATOM 0 HD3 ARG B 23 14.175 8.652 -2.971 1.00 0.00 H new ATOM 0 HE ARG B 23 13.876 5.851 -3.982 1.00 0.00 H new ATOM 0 HH11 ARG B 23 13.099 8.348 -1.588 1.00 0.00 H new ATOM 0 HH12 ARG B 23 12.422 7.192 -0.436 1.00 0.00 H new ATOM 0 HH21 ARG B 23 13.009 4.380 -2.488 1.00 0.00 H new ATOM 0 HH22 ARG B 23 12.371 4.955 -0.944 1.00 0.00 H new ATOM 378 N TRP B 24 11.192 11.866 -4.976 1.00 0.00 N ATOM 379 CA TRP B 24 11.409 13.005 -5.852 1.00 0.00 C ATOM 380 C TRP B 24 11.141 14.308 -5.109 1.00 0.00 C ATOM 381 O TRP B 24 10.120 14.960 -5.321 1.00 0.00 O ATOM 382 CB TRP B 24 10.508 12.905 -7.089 1.00 0.00 C ATOM 383 CG TRP B 24 10.592 11.583 -7.794 1.00 0.00 C ATOM 384 CD1 TRP B 24 9.610 10.643 -7.888 1.00 0.00 C ATOM 385 CD2 TRP B 24 11.719 11.052 -8.501 1.00 0.00 C ATOM 386 NE1 TRP B 24 10.054 9.563 -8.612 1.00 0.00 N ATOM 387 CE2 TRP B 24 11.345 9.792 -9.002 1.00 0.00 C ATOM 388 CE3 TRP B 24 13.004 11.523 -8.761 1.00 0.00 C ATOM 389 CZ2 TRP B 24 12.213 8.998 -9.746 1.00 0.00 C ATOM 390 CZ3 TRP B 24 13.867 10.736 -9.500 1.00 0.00 C ATOM 391 CH2 TRP B 24 13.468 9.485 -9.986 1.00 0.00 C ATOM 0 H TRP B 24 10.232 11.523 -4.961 1.00 0.00 H new ATOM 0 HA TRP B 24 12.450 12.998 -6.176 1.00 0.00 H new ATOM 0 HB2 TRP B 24 9.475 13.082 -6.790 1.00 0.00 H new ATOM 0 HB3 TRP B 24 10.777 13.697 -7.788 1.00 0.00 H new ATOM 0 HD1 TRP B 24 8.625 10.734 -7.456 1.00 0.00 H new ATOM 0 HE1 TRP B 24 9.510 8.727 -8.824 1.00 0.00 H new ATOM 0 HE3 TRP B 24 13.321 12.487 -8.391 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 11.906 8.032 -10.120 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 14.866 11.092 -9.706 1.00 0.00 H new ATOM 0 HH2 TRP B 24 14.165 8.893 -10.561 1.00 0.00 H new HETATM 402 N NH2 B 25 12.058 14.683 -4.231 1.00 0.00 N TER 405 NH2 B 25 HETATM 406 N PCA A 1 -2.531 -13.468 4.635 1.00 0.00 N HETATM 407 CA PCA A 1 -1.289 -13.438 5.398 1.00 0.00 C HETATM 408 CB PCA A 1 -0.776 -14.869 5.299 1.00 0.00 C HETATM 409 CG PCA A 1 -1.799 -15.638 4.481 1.00 0.00 C HETATM 410 CD PCA A 1 -2.878 -14.638 4.109 1.00 0.00 C HETATM 411 OE PCA A 1 -3.877 -14.887 3.443 1.00 0.00 O HETATM 412 C PCA A 1 -0.297 -12.440 4.815 1.00 0.00 C HETATM 413 O PCA A 1 0.424 -11.761 5.543 1.00 0.00 O HETATM 0 H2 PCA A 1 -3.183 -14.158 5.060 1.00 0.00 H new HETATM 0 HA PCA A 1 -1.434 -13.115 6.429 1.00 0.00 H new HETATM 0 HB2 PCA A 1 0.203 -14.898 4.822 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -0.661 -15.309 6.289 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -1.342 -16.068 3.590 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -2.216 -16.465 5.056 1.00 0.00 H new ATOM 420 N ASP A 2 -0.275 -12.362 3.494 1.00 0.00 N ATOM 421 CA ASP A 2 0.616 -11.446 2.794 1.00 0.00 C ATOM 422 C ASP A 2 0.092 -10.016 2.910 1.00 0.00 C ATOM 423 O ASP A 2 -1.101 -9.810 3.124 1.00 0.00 O ATOM 424 CB ASP A 2 0.768 -11.869 1.326 1.00 0.00 C ATOM 425 CG ASP A 2 1.143 -10.721 0.409 1.00 0.00 C ATOM 426 OD1 ASP A 2 2.273 -10.210 0.519 1.00 0.00 O ATOM 427 OD2 ASP A 2 0.294 -10.319 -0.414 1.00 0.00 O ATOM 0 H ASP A 2 -0.866 -12.924 2.881 1.00 0.00 H new ATOM 0 HA ASP A 2 1.603 -11.483 3.255 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.530 -12.645 1.255 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.168 -12.309 0.983 1.00 0.00 H new ATOM 432 N LEU A 3 0.984 -9.040 2.771 1.00 0.00 N ATOM 433 CA LEU A 3 0.620 -7.631 2.883 1.00 0.00 C ATOM 434 C LEU A 3 -0.488 -7.260 1.898 1.00 0.00 C ATOM 435 O LEU A 3 -1.577 -6.863 2.308 1.00 0.00 O ATOM 436 CB LEU A 3 1.847 -6.743 2.653 1.00 0.00 C ATOM 437 CG LEU A 3 2.030 -5.604 3.664 1.00 0.00 C ATOM 438 CD1 LEU A 3 3.402 -4.968 3.507 1.00 0.00 C ATOM 439 CD2 LEU A 3 0.938 -4.556 3.500 1.00 0.00 C ATOM 0 H LEU A 3 1.973 -9.201 2.579 1.00 0.00 H new ATOM 0 HA LEU A 3 0.243 -7.465 3.892 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.738 -7.371 2.672 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.782 -6.313 1.654 1.00 0.00 H new ATOM 0 HG LEU A 3 1.954 -6.024 4.667 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.515 -4.162 4.232 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.173 -5.719 3.677 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.503 -4.566 2.499 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.088 -3.758 4.227 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.980 -4.142 2.493 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.036 -5.017 3.663 1.00 0.00 H new ATOM 451 N GLN A 4 -0.223 -7.427 0.605 1.00 0.00 N ATOM 452 CA GLN A 4 -1.204 -7.088 -0.421 1.00 0.00 C ATOM 453 C GLN A 4 -2.420 -8.006 -0.318 1.00 0.00 C ATOM 454 O GLN A 4 -3.544 -7.603 -0.619 1.00 0.00 O ATOM 455 CB GLN A 4 -0.570 -7.157 -1.819 1.00 0.00 C ATOM 456 CG GLN A 4 -0.936 -8.397 -2.620 1.00 0.00 C ATOM 457 CD GLN A 4 0.180 -8.840 -3.540 1.00 0.00 C ATOM 458 OE1 GLN A 4 0.251 -8.426 -4.696 1.00 0.00 O ATOM 459 NE2 GLN A 4 1.060 -9.684 -3.028 1.00 0.00 N ATOM 0 H GLN A 4 0.658 -7.793 0.244 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.540 -6.064 -0.259 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.870 -6.274 -2.384 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.514 -7.115 -1.714 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.182 -9.209 -1.935 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.830 -8.194 -3.209 1.00 0.00 H new ATOM 0 HE21 GLN A 4 0.961 -10.001 -2.063 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.837 -10.018 -3.598 1.00 0.00 H new ATOM 468 N THR A 5 -2.182 -9.235 0.118 1.00 0.00 N ATOM 469 CA THR A 5 -3.243 -10.211 0.285 1.00 0.00 C ATOM 470 C THR A 5 -4.215 -9.763 1.376 1.00 0.00 C ATOM 471 O THR A 5 -5.432 -9.761 1.178 1.00 0.00 O ATOM 472 CB THR A 5 -2.658 -11.597 0.623 1.00 0.00 C ATOM 473 OG1 THR A 5 -1.808 -12.030 -0.447 1.00 0.00 O ATOM 474 CG2 THR A 5 -3.759 -12.625 0.846 1.00 0.00 C ATOM 0 H THR A 5 -1.254 -9.579 0.364 1.00 0.00 H new ATOM 0 HA THR A 5 -3.789 -10.288 -0.656 1.00 0.00 H new ATOM 0 HB THR A 5 -2.084 -11.509 1.546 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.080 -11.386 -0.567 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.313 -13.591 1.082 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.393 -12.306 1.674 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.361 -12.715 -0.058 1.00 0.00 H new ATOM 482 N LEU A 6 -3.672 -9.348 2.517 1.00 0.00 N ATOM 483 CA LEU A 6 -4.495 -8.890 3.625 1.00 0.00 C ATOM 484 C LEU A 6 -5.037 -7.494 3.354 1.00 0.00 C ATOM 485 O LEU A 6 -5.911 -7.021 4.067 1.00 0.00 O ATOM 486 CB LEU A 6 -3.715 -8.891 4.941 1.00 0.00 C ATOM 487 CG LEU A 6 -3.917 -10.121 5.830 1.00 0.00 C ATOM 488 CD1 LEU A 6 -3.092 -9.995 7.099 1.00 0.00 C ATOM 489 CD2 LEU A 6 -5.387 -10.305 6.175 1.00 0.00 C ATOM 0 H LEU A 6 -2.668 -9.321 2.695 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.328 -9.587 3.717 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.653 -8.800 4.713 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.996 -8.004 5.509 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.583 -10.999 5.277 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.245 -10.876 7.722 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.036 -9.913 6.840 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.401 -9.105 7.647 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.505 -11.185 6.807 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.749 -9.425 6.707 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.962 -10.437 5.258 1.00 0.00 H new ATOM 501 N CYS A 7 -4.516 -6.834 2.328 1.00 0.00 N ATOM 502 CA CYS A 7 -4.982 -5.499 1.973 1.00 0.00 C ATOM 503 C CYS A 7 -6.426 -5.557 1.486 1.00 0.00 C ATOM 504 O CYS A 7 -7.166 -4.582 1.589 1.00 0.00 O ATOM 505 CB CYS A 7 -4.090 -4.873 0.902 1.00 0.00 C ATOM 506 SG CYS A 7 -2.584 -4.084 1.552 1.00 0.00 S ATOM 0 H CYS A 7 -3.775 -7.198 1.730 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.932 -4.874 2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.803 -5.645 0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.668 -4.130 0.353 1.00 0.00 H new ATOM 511 N CYS A 8 -6.821 -6.715 0.971 1.00 0.00 N ATOM 512 CA CYS A 8 -8.181 -6.912 0.487 1.00 0.00 C ATOM 513 C CYS A 8 -9.057 -7.481 1.600 1.00 0.00 C ATOM 514 O CYS A 8 -10.250 -7.709 1.417 1.00 0.00 O ATOM 515 CB CYS A 8 -8.188 -7.853 -0.720 1.00 0.00 C ATOM 516 SG CYS A 8 -7.144 -7.303 -2.104 1.00 0.00 S ATOM 0 H CYS A 8 -6.218 -7.532 0.878 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.583 -5.947 0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.855 -8.840 -0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.213 -7.963 -1.075 1.00 0.00 H new ATOM 521 N THR A 9 -8.446 -7.711 2.754 1.00 0.00 N ATOM 522 CA THR A 9 -9.149 -8.251 3.907 1.00 0.00 C ATOM 523 C THR A 9 -9.155 -7.234 5.044 1.00 0.00 C ATOM 524 O THR A 9 -10.161 -6.573 5.299 1.00 0.00 O ATOM 525 CB THR A 9 -8.477 -9.548 4.391 1.00 0.00 C ATOM 526 OG1 THR A 9 -7.462 -9.944 3.459 1.00 0.00 O ATOM 527 CG2 THR A 9 -9.488 -10.670 4.545 1.00 0.00 C ATOM 0 H THR A 9 -7.455 -7.530 2.916 1.00 0.00 H new ATOM 0 HA THR A 9 -10.174 -8.469 3.608 1.00 0.00 H new ATOM 0 HB THR A 9 -8.031 -9.353 5.366 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.260 -10.895 3.580 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.981 -11.572 4.888 1.00 0.00 H new ATOM 0 HG22 THR A 9 -10.245 -10.380 5.273 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.964 -10.865 3.584 1.00 0.00 H new ATOM 535 N ASP A 10 -8.011 -7.104 5.702 1.00 0.00 N ATOM 536 CA ASP A 10 -7.848 -6.165 6.801 1.00 0.00 C ATOM 537 C ASP A 10 -7.620 -4.770 6.239 1.00 0.00 C ATOM 538 O ASP A 10 -8.348 -3.826 6.548 1.00 0.00 O ATOM 539 CB ASP A 10 -6.657 -6.572 7.675 1.00 0.00 C ATOM 540 CG ASP A 10 -6.386 -5.578 8.791 1.00 0.00 C ATOM 541 OD1 ASP A 10 -7.321 -5.257 9.549 1.00 0.00 O ATOM 542 OD2 ASP A 10 -5.233 -5.110 8.903 1.00 0.00 O ATOM 0 H ASP A 10 -7.173 -7.645 5.489 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.749 -6.172 7.414 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.847 -7.555 8.107 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.768 -6.664 7.051 1.00 0.00 H new ATOM 547 N GLY A 11 -6.620 -4.664 5.377 1.00 0.00 N ATOM 548 CA GLY A 11 -6.292 -3.400 4.762 1.00 0.00 C ATOM 549 C GLY A 11 -4.854 -3.003 5.012 1.00 0.00 C ATOM 550 O GLY A 11 -4.109 -3.722 5.677 1.00 0.00 O ATOM 0 H GLY A 11 -6.025 -5.442 5.092 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.469 -3.463 3.688 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.954 -2.626 5.150 1.00 0.00 H new ATOM 554 N CYS A 12 -4.461 -1.868 4.468 1.00 0.00 N ATOM 555 CA CYS A 12 -3.115 -1.355 4.640 1.00 0.00 C ATOM 556 C CYS A 12 -3.156 0.160 4.789 1.00 0.00 C ATOM 557 O CYS A 12 -3.837 0.852 4.029 1.00 0.00 O ATOM 558 CB CYS A 12 -2.232 -1.755 3.455 1.00 0.00 C ATOM 559 SG CYS A 12 -3.158 -2.176 1.940 1.00 0.00 S ATOM 0 H CYS A 12 -5.063 -1.276 3.896 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.685 -1.787 5.544 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.548 -0.936 3.233 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.622 -2.611 3.744 1.00 0.00 H new ATOM 564 N SER A 13 -2.470 0.669 5.797 1.00 0.00 N ATOM 565 CA SER A 13 -2.429 2.098 6.043 1.00 0.00 C ATOM 566 C SER A 13 -1.244 2.718 5.311 1.00 0.00 C ATOM 567 O SER A 13 -0.441 2.005 4.710 1.00 0.00 O ATOM 568 CB SER A 13 -2.335 2.363 7.548 1.00 0.00 C ATOM 569 OG SER A 13 -2.370 1.145 8.276 1.00 0.00 O ATOM 0 H SER A 13 -1.932 0.111 6.460 1.00 0.00 H new ATOM 0 HA SER A 13 -3.344 2.556 5.667 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.412 2.899 7.771 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.159 3.003 7.862 1.00 0.00 H new ATOM 0 HG SER A 13 -1.462 0.784 8.354 1.00 0.00 H new ATOM 575 N MET A 14 -1.136 4.041 5.363 1.00 0.00 N ATOM 576 CA MET A 14 -0.046 4.747 4.696 1.00 0.00 C ATOM 577 C MET A 14 1.300 4.256 5.200 1.00 0.00 C ATOM 578 O MET A 14 2.252 4.113 4.435 1.00 0.00 O ATOM 579 CB MET A 14 -0.164 6.249 4.933 1.00 0.00 C ATOM 580 CG MET A 14 0.667 7.084 3.971 1.00 0.00 C ATOM 581 SD MET A 14 0.504 8.853 4.270 1.00 0.00 S ATOM 582 CE MET A 14 1.692 9.502 3.095 1.00 0.00 C ATOM 0 H MET A 14 -1.789 4.647 5.860 1.00 0.00 H new ATOM 0 HA MET A 14 -0.116 4.546 3.627 1.00 0.00 H new ATOM 0 HB2 MET A 14 -1.210 6.541 4.844 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.144 6.473 5.954 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.715 6.799 4.061 1.00 0.00 H new ATOM 0 HG3 MET A 14 0.363 6.863 2.948 1.00 0.00 H new ATOM 0 HE1 MET A 14 1.709 10.590 3.158 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.683 9.110 3.325 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.408 9.202 2.087 1.00 0.00 H new ATOM 592 N THR A 15 1.353 3.998 6.490 1.00 0.00 N ATOM 593 CA THR A 15 2.557 3.510 7.147 1.00 0.00 C ATOM 594 C THR A 15 3.020 2.190 6.536 1.00 0.00 C ATOM 595 O THR A 15 4.200 2.011 6.233 1.00 0.00 O ATOM 596 CB THR A 15 2.290 3.308 8.645 1.00 0.00 C ATOM 597 OG1 THR A 15 0.881 3.120 8.853 1.00 0.00 O ATOM 598 CG2 THR A 15 2.775 4.504 9.452 1.00 0.00 C ATOM 0 H THR A 15 0.560 4.120 7.120 1.00 0.00 H new ATOM 0 HA THR A 15 3.342 4.254 7.007 1.00 0.00 H new ATOM 0 HB THR A 15 2.837 2.427 8.982 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.601 2.273 8.447 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.574 4.335 10.510 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.847 4.633 9.303 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.252 5.402 9.122 1.00 0.00 H new ATOM 606 N ASP A 16 2.066 1.285 6.349 1.00 0.00 N ATOM 607 CA ASP A 16 2.321 -0.033 5.777 1.00 0.00 C ATOM 608 C ASP A 16 2.955 0.102 4.398 1.00 0.00 C ATOM 609 O ASP A 16 3.895 -0.612 4.058 1.00 0.00 O ATOM 610 CB ASP A 16 1.013 -0.834 5.657 1.00 0.00 C ATOM 611 CG ASP A 16 0.148 -0.801 6.911 1.00 0.00 C ATOM 612 OD1 ASP A 16 -0.033 0.291 7.499 1.00 0.00 O ATOM 613 OD2 ASP A 16 -0.389 -1.857 7.292 1.00 0.00 O ATOM 0 H ASP A 16 1.088 1.445 6.591 1.00 0.00 H new ATOM 0 HA ASP A 16 3.005 -0.562 6.441 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.435 -0.443 4.819 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.254 -1.871 5.422 1.00 0.00 H new ATOM 618 N LEU A 17 2.439 1.041 3.614 1.00 0.00 N ATOM 619 CA LEU A 17 2.945 1.280 2.266 1.00 0.00 C ATOM 620 C LEU A 17 4.304 1.965 2.316 1.00 0.00 C ATOM 621 O LEU A 17 5.207 1.631 1.551 1.00 0.00 O ATOM 622 CB LEU A 17 1.971 2.151 1.469 1.00 0.00 C ATOM 623 CG LEU A 17 0.501 2.043 1.876 1.00 0.00 C ATOM 624 CD1 LEU A 17 -0.302 3.146 1.223 1.00 0.00 C ATOM 625 CD2 LEU A 17 -0.072 0.685 1.507 1.00 0.00 C ATOM 0 H LEU A 17 1.669 1.651 3.888 1.00 0.00 H new ATOM 0 HA LEU A 17 3.047 0.313 1.773 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.280 3.192 1.565 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.057 1.889 0.414 1.00 0.00 H new ATOM 0 HG LEU A 17 0.440 2.151 2.959 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.347 3.060 1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.086 4.114 1.539 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.224 3.060 0.139 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.118 0.637 1.809 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.002 0.539 0.429 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.489 -0.098 2.018 1.00 0.00 H new ATOM 637 N SER A 18 4.445 2.915 3.238 1.00 0.00 N ATOM 638 CA SER A 18 5.690 3.659 3.399 1.00 0.00 C ATOM 639 C SER A 18 6.834 2.726 3.786 1.00 0.00 C ATOM 640 O SER A 18 8.006 3.052 3.594 1.00 0.00 O ATOM 641 CB SER A 18 5.522 4.754 4.453 1.00 0.00 C ATOM 642 OG SER A 18 4.451 5.622 4.120 1.00 0.00 O ATOM 0 H SER A 18 3.707 3.188 3.888 1.00 0.00 H new ATOM 0 HA SER A 18 5.935 4.124 2.444 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.338 4.301 5.427 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.446 5.327 4.538 1.00 0.00 H new ATOM 0 HG SER A 18 3.607 5.234 4.431 1.00 0.00 H new ATOM 648 N ALA A 19 6.487 1.561 4.325 1.00 0.00 N ATOM 649 CA ALA A 19 7.481 0.573 4.714 1.00 0.00 C ATOM 650 C ALA A 19 8.206 0.043 3.481 1.00 0.00 C ATOM 651 O ALA A 19 9.348 -0.404 3.564 1.00 0.00 O ATOM 652 CB ALA A 19 6.830 -0.566 5.485 1.00 0.00 C ATOM 0 H ALA A 19 5.522 1.280 4.502 1.00 0.00 H new ATOM 0 HA ALA A 19 8.211 1.051 5.367 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.590 -1.295 5.767 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.354 -0.172 6.383 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.080 -1.048 4.858 1.00 0.00 H new ATOM 658 N LEU A 20 7.538 0.115 2.332 1.00 0.00 N ATOM 659 CA LEU A 20 8.125 -0.345 1.079 1.00 0.00 C ATOM 660 C LEU A 20 8.783 0.825 0.357 1.00 0.00 C ATOM 661 O LEU A 20 9.386 0.665 -0.703 1.00 0.00 O ATOM 662 CB LEU A 20 7.059 -0.980 0.178 1.00 0.00 C ATOM 663 CG LEU A 20 6.586 -2.375 0.597 1.00 0.00 C ATOM 664 CD1 LEU A 20 5.550 -2.285 1.706 1.00 0.00 C ATOM 665 CD2 LEU A 20 6.022 -3.126 -0.599 1.00 0.00 C ATOM 0 H LEU A 20 6.592 0.487 2.244 1.00 0.00 H new ATOM 0 HA LEU A 20 8.877 -1.100 1.307 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.194 -0.317 0.145 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.454 -1.039 -0.836 1.00 0.00 H new ATOM 0 HG LEU A 20 7.446 -2.926 0.979 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.229 -3.288 1.987 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.987 -1.788 2.572 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.690 -1.714 1.355 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.690 -4.115 -0.284 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.177 -2.574 -1.010 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.794 -3.228 -1.362 1.00 0.00 H new ATOM 677 N CYS A 21 8.668 2.000 0.955 1.00 0.00 N ATOM 678 CA CYS A 21 9.228 3.216 0.388 1.00 0.00 C ATOM 679 C CYS A 21 10.599 3.517 0.984 1.00 0.00 C ATOM 680 O CYS A 21 11.398 4.256 0.398 1.00 0.00 O ATOM 681 CB CYS A 21 8.273 4.384 0.635 1.00 0.00 C ATOM 682 SG CYS A 21 6.642 4.178 -0.150 1.00 0.00 S ATOM 0 H CYS A 21 8.186 2.137 1.843 1.00 0.00 H new ATOM 0 HA CYS A 21 9.354 3.074 -0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.136 4.508 1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.731 5.301 0.264 1.00 0.00 H new HETATM 687 N NH2 A 22 10.875 2.945 2.148 1.00 0.00 N TER 690 NH2 A 22