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 81:sc= 1.25 USER MOD Set 1.2: B 1 LYS NZ :NH3+ -177:sc= 2.27 (180deg=2.22) USER MOD Set 1.3: B 3 SER OG : rot -22:sc= 0.492 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0.147 X(o=0.15,f=-0.22) USER MOD Single : A 5 THR OG1 : rot 60:sc= 0.335 USER MOD Single : A 9 THR OG1 : rot -159:sc= -1.58! USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.117 USER MOD Single : A 18 SER OG : rot 93:sc= 1.23 USER MOD Single : B 1 LYS N :NH3+ 178:sc= 1.1 (180deg=1.09) USER MOD Single : B 11 TYR OH : rot 30:sc= 0 USER MOD Single : B 14 THR OG1 : rot 68:sc= 0.876 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 75:sc= 1.18 USER MOD Single : B 22 SER OG : rot 72:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS B 1 -7.582 -4.426 12.062 1.00 0.00 N ATOM 2 CA LYS B 1 -6.786 -3.213 11.979 1.00 0.00 C ATOM 3 C LYS B 1 -7.280 -2.338 10.830 1.00 0.00 C ATOM 4 O LYS B 1 -6.842 -2.489 9.686 1.00 0.00 O ATOM 5 CB LYS B 1 -5.309 -3.572 11.789 1.00 0.00 C ATOM 6 CG LYS B 1 -4.385 -2.370 11.644 1.00 0.00 C ATOM 7 CD LYS B 1 -3.042 -2.775 11.052 1.00 0.00 C ATOM 8 CE LYS B 1 -3.016 -2.622 9.535 1.00 0.00 C ATOM 9 NZ LYS B 1 -4.206 -3.231 8.879 1.00 0.00 N ATOM 0 H1 LYS B 1 -7.216 -5.030 12.826 1.00 0.00 H new ATOM 0 H2 LYS B 1 -8.572 -4.178 12.261 1.00 0.00 H new ATOM 0 H3 LYS B 1 -7.528 -4.939 11.159 1.00 0.00 H new ATOM 0 HA LYS B 1 -6.891 -2.651 12.907 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -4.980 -4.168 12.640 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -5.211 -4.200 10.903 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -4.855 -1.621 11.006 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -4.231 -1.907 12.619 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -2.253 -2.164 11.491 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -2.827 -3.811 11.316 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -2.967 -1.563 9.281 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -2.111 -3.086 9.142 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -4.115 -3.145 7.847 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -4.269 -4.236 9.138 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -5.066 -2.738 9.193 1.00 0.00 H new ATOM 23 N GLU B 2 -8.198 -1.429 11.148 1.00 0.00 N ATOM 24 CA GLU B 2 -8.777 -0.530 10.156 1.00 0.00 C ATOM 25 C GLU B 2 -7.700 0.220 9.384 1.00 0.00 C ATOM 26 O GLU B 2 -6.879 0.936 9.963 1.00 0.00 O ATOM 27 CB GLU B 2 -9.729 0.467 10.816 1.00 0.00 C ATOM 28 CG GLU B 2 -10.539 1.271 9.810 1.00 0.00 C ATOM 29 CD GLU B 2 -11.422 0.393 8.943 1.00 0.00 C ATOM 30 OE1 GLU B 2 -11.624 -0.789 9.293 1.00 0.00 O ATOM 31 OE2 GLU B 2 -11.894 0.871 7.893 1.00 0.00 O ATOM 0 H GLU B 2 -8.559 -1.296 12.093 1.00 0.00 H new ATOM 0 HA GLU B 2 -9.337 -1.145 9.452 1.00 0.00 H new ATOM 0 HB2 GLU B 2 -10.410 -0.071 11.475 1.00 0.00 H new ATOM 0 HB3 GLU B 2 -9.154 1.151 11.441 1.00 0.00 H new ATOM 0 HG2 GLU B 2 -11.159 1.993 10.341 1.00 0.00 H new ATOM 0 HG3 GLU B 2 -9.861 1.840 9.174 1.00 0.00 H new ATOM 38 N SER B 3 -7.706 0.032 8.076 1.00 0.00 N ATOM 39 CA SER B 3 -6.750 0.666 7.188 1.00 0.00 C ATOM 40 C SER B 3 -7.315 0.684 5.771 1.00 0.00 C ATOM 41 O SER B 3 -8.466 0.303 5.560 1.00 0.00 O ATOM 42 CB SER B 3 -5.424 -0.096 7.218 1.00 0.00 C ATOM 43 OG SER B 3 -4.929 -0.236 8.539 1.00 0.00 O ATOM 0 H SER B 3 -8.378 -0.568 7.598 1.00 0.00 H new ATOM 0 HA SER B 3 -6.570 1.689 7.517 1.00 0.00 H new ATOM 0 HB2 SER B 3 -5.561 -1.082 6.774 1.00 0.00 H new ATOM 0 HB3 SER B 3 -4.689 0.429 6.608 1.00 0.00 H new ATOM 0 HG SER B 3 -5.322 0.456 9.111 1.00 0.00 H new ATOM 49 N VAL B 4 -6.523 1.116 4.799 1.00 0.00 N ATOM 50 CA VAL B 4 -6.995 1.146 3.423 1.00 0.00 C ATOM 51 C VAL B 4 -6.820 -0.228 2.787 1.00 0.00 C ATOM 52 O VAL B 4 -5.790 -0.879 2.971 1.00 0.00 O ATOM 53 CB VAL B 4 -6.287 2.227 2.572 1.00 0.00 C ATOM 54 CG1 VAL B 4 -6.833 3.606 2.907 1.00 0.00 C ATOM 55 CG2 VAL B 4 -4.779 2.192 2.771 1.00 0.00 C ATOM 0 H VAL B 4 -5.567 1.445 4.934 1.00 0.00 H new ATOM 0 HA VAL B 4 -8.052 1.409 3.448 1.00 0.00 H new ATOM 0 HB VAL B 4 -6.490 2.011 1.523 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -6.325 4.356 2.300 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -7.903 3.634 2.699 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -6.663 3.818 3.963 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -4.313 2.964 2.159 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -4.546 2.372 3.821 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -4.396 1.215 2.476 1.00 0.00 H new ATOM 65 N ARG B 5 -7.839 -0.677 2.066 1.00 0.00 N ATOM 66 CA ARG B 5 -7.798 -1.985 1.427 1.00 0.00 C ATOM 67 C ARG B 5 -7.501 -1.861 -0.061 1.00 0.00 C ATOM 68 O ARG B 5 -8.326 -1.374 -0.833 1.00 0.00 O ATOM 69 CB ARG B 5 -9.115 -2.740 1.639 1.00 0.00 C ATOM 70 CG ARG B 5 -9.289 -3.291 3.049 1.00 0.00 C ATOM 71 CD ARG B 5 -9.979 -2.289 3.961 1.00 0.00 C ATOM 72 NE ARG B 5 -9.945 -2.699 5.364 1.00 0.00 N ATOM 73 CZ ARG B 5 -10.546 -2.033 6.350 1.00 0.00 C ATOM 74 NH1 ARG B 5 -11.242 -0.934 6.084 1.00 0.00 N ATOM 75 NH2 ARG B 5 -10.444 -2.459 7.602 1.00 0.00 N ATOM 0 H ARG B 5 -8.702 -0.156 1.909 1.00 0.00 H new ATOM 0 HA ARG B 5 -6.992 -2.552 1.893 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -9.946 -2.071 1.415 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -9.169 -3.564 0.928 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -9.872 -4.211 3.011 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -8.314 -3.549 3.462 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -9.498 -1.316 3.858 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -11.015 -2.168 3.645 1.00 0.00 H new ATOM 0 HE ARG B 5 -9.430 -3.546 5.603 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -11.317 -0.598 5.124 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -11.701 -0.426 6.840 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -9.904 -3.299 7.813 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -10.905 -1.947 8.354 1.00 0.00 H new ATOM 89 N LEU B 6 -6.312 -2.298 -0.446 1.00 0.00 N ATOM 90 CA LEU B 6 -5.879 -2.261 -1.835 1.00 0.00 C ATOM 91 C LEU B 6 -5.479 -3.666 -2.270 1.00 0.00 C ATOM 92 O LEU B 6 -4.685 -4.325 -1.599 1.00 0.00 O ATOM 93 CB LEU B 6 -4.695 -1.303 -2.019 1.00 0.00 C ATOM 94 CG LEU B 6 -4.991 0.199 -1.891 1.00 0.00 C ATOM 95 CD1 LEU B 6 -6.324 0.559 -2.529 1.00 0.00 C ATOM 96 CD2 LEU B 6 -4.956 0.632 -0.435 1.00 0.00 C ATOM 0 H LEU B 6 -5.620 -2.688 0.194 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.704 -1.900 -2.450 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.932 -1.562 -1.285 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.264 -1.481 -3.004 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.211 0.738 -2.429 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -6.502 1.629 -2.420 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -6.302 0.300 -3.588 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -7.124 0.006 -2.037 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -5.168 1.699 -0.368 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.706 0.076 0.128 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.968 0.432 -0.019 1.00 0.00 H new ATOM 108 N CYS B 7 -6.016 -4.124 -3.389 1.00 0.00 N ATOM 109 CA CYS B 7 -5.724 -5.469 -3.866 1.00 0.00 C ATOM 110 C CYS B 7 -4.832 -5.467 -5.109 1.00 0.00 C ATOM 111 O CYS B 7 -5.193 -4.909 -6.144 1.00 0.00 O ATOM 112 CB CYS B 7 -7.034 -6.201 -4.162 1.00 0.00 C ATOM 113 SG CYS B 7 -8.364 -5.835 -2.970 1.00 0.00 S ATOM 0 H CYS B 7 -6.652 -3.590 -3.981 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.175 -5.986 -3.079 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -7.372 -5.933 -5.163 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -6.847 -7.275 -4.166 1.00 0.00 H new ATOM 118 N GLY B 8 -3.659 -6.090 -4.977 1.00 0.00 N ATOM 119 CA GLY B 8 -2.711 -6.207 -6.080 1.00 0.00 C ATOM 120 C GLY B 8 -2.366 -4.896 -6.747 1.00 0.00 C ATOM 121 O GLY B 8 -1.666 -4.070 -6.168 1.00 0.00 O ATOM 0 H GLY B 8 -3.344 -6.523 -4.109 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -1.794 -6.664 -5.708 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.124 -6.884 -6.828 1.00 0.00 H new ATOM 125 N LEU B 9 -2.868 -4.712 -7.966 1.00 0.00 N ATOM 126 CA LEU B 9 -2.603 -3.510 -8.749 1.00 0.00 C ATOM 127 C LEU B 9 -2.965 -2.251 -7.972 1.00 0.00 C ATOM 128 O LEU B 9 -2.248 -1.252 -8.031 1.00 0.00 O ATOM 129 CB LEU B 9 -3.377 -3.560 -10.069 1.00 0.00 C ATOM 130 CG LEU B 9 -2.908 -2.571 -11.141 1.00 0.00 C ATOM 131 CD1 LEU B 9 -1.463 -2.844 -11.533 1.00 0.00 C ATOM 132 CD2 LEU B 9 -3.813 -2.646 -12.362 1.00 0.00 C ATOM 0 H LEU B 9 -3.468 -5.390 -8.436 1.00 0.00 H new ATOM 0 HA LEU B 9 -1.535 -3.475 -8.962 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.307 -4.570 -10.474 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -4.430 -3.372 -9.861 1.00 0.00 H new ATOM 0 HG LEU B 9 -2.964 -1.565 -10.726 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -1.152 -2.130 -12.295 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.823 -2.742 -10.657 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.378 -3.856 -11.928 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -3.467 -1.938 -13.115 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -3.786 -3.655 -12.773 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -4.835 -2.399 -12.073 1.00 0.00 H new ATOM 144 N GLU B 10 -4.067 -2.310 -7.234 1.00 0.00 N ATOM 145 CA GLU B 10 -4.510 -1.176 -6.436 1.00 0.00 C ATOM 146 C GLU B 10 -3.482 -0.868 -5.352 1.00 0.00 C ATOM 147 O GLU B 10 -3.179 0.292 -5.073 1.00 0.00 O ATOM 148 CB GLU B 10 -5.874 -1.463 -5.801 1.00 0.00 C ATOM 149 CG GLU B 10 -6.919 -1.965 -6.786 1.00 0.00 C ATOM 150 CD GLU B 10 -6.939 -1.158 -8.067 1.00 0.00 C ATOM 151 OE1 GLU B 10 -7.302 0.034 -8.020 1.00 0.00 O ATOM 152 OE2 GLU B 10 -6.561 -1.707 -9.122 1.00 0.00 O ATOM 0 H GLU B 10 -4.669 -3.131 -7.172 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.609 -0.310 -7.090 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.748 -2.204 -5.011 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -6.242 -0.553 -5.328 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -6.720 -3.010 -7.021 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -7.903 -1.925 -6.319 1.00 0.00 H new ATOM 159 N TYR B 11 -2.932 -1.922 -4.763 1.00 0.00 N ATOM 160 CA TYR B 11 -1.931 -1.779 -3.715 1.00 0.00 C ATOM 161 C TYR B 11 -0.637 -1.245 -4.304 1.00 0.00 C ATOM 162 O TYR B 11 -0.103 -0.241 -3.841 1.00 0.00 O ATOM 163 CB TYR B 11 -1.683 -3.122 -3.022 1.00 0.00 C ATOM 164 CG TYR B 11 -0.655 -3.049 -1.917 1.00 0.00 C ATOM 165 CD1 TYR B 11 -0.840 -2.211 -0.828 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.504 -3.814 -1.967 1.00 0.00 C ATOM 167 CE1 TYR B 11 0.097 -2.136 0.180 1.00 0.00 C ATOM 168 CE2 TYR B 11 1.447 -3.744 -0.959 1.00 0.00 C ATOM 169 CZ TYR B 11 1.238 -2.903 0.112 1.00 0.00 C ATOM 170 OH TYR B 11 2.172 -2.826 1.118 1.00 0.00 O ATOM 0 H TYR B 11 -3.163 -2.888 -4.995 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.301 -1.072 -2.972 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.623 -3.488 -2.609 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.356 -3.850 -3.764 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -1.733 -1.607 -0.769 1.00 0.00 H new ATOM 0 HD2 TYR B 11 0.670 -4.473 -2.806 1.00 0.00 H new ATOM 0 HE1 TYR B 11 -0.064 -1.477 1.021 1.00 0.00 H new ATOM 0 HE2 TYR B 11 2.343 -4.345 -1.011 1.00 0.00 H new ATOM 0 HH TYR B 11 1.726 -2.608 1.963 1.00 0.00 H new ATOM 180 N ILE B 12 -0.158 -1.924 -5.339 1.00 0.00 N ATOM 181 CA ILE B 12 1.069 -1.542 -6.029 1.00 0.00 C ATOM 182 C ILE B 12 1.028 -0.070 -6.439 1.00 0.00 C ATOM 183 O ILE B 12 1.990 0.671 -6.229 1.00 0.00 O ATOM 184 CB ILE B 12 1.279 -2.417 -7.285 1.00 0.00 C ATOM 185 CG1 ILE B 12 1.415 -3.889 -6.898 1.00 0.00 C ATOM 186 CG2 ILE B 12 2.503 -1.962 -8.067 1.00 0.00 C ATOM 187 CD1 ILE B 12 1.232 -4.832 -8.067 1.00 0.00 C ATOM 0 H ILE B 12 -0.608 -2.754 -5.724 1.00 0.00 H new ATOM 0 HA ILE B 12 1.899 -1.695 -5.339 1.00 0.00 H new ATOM 0 HB ILE B 12 0.403 -2.304 -7.924 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.399 -4.053 -6.458 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.679 -4.126 -6.130 1.00 0.00 H new ATOM 0 HG21 ILE B 12 2.629 -2.594 -8.946 1.00 0.00 H new ATOM 0 HG22 ILE B 12 2.370 -0.927 -8.380 1.00 0.00 H new ATOM 0 HG23 ILE B 12 3.388 -2.039 -7.435 1.00 0.00 H new ATOM 0 HD11 ILE B 12 1.341 -5.861 -7.725 1.00 0.00 H new ATOM 0 HD12 ILE B 12 0.238 -4.694 -8.493 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.985 -4.621 -8.826 1.00 0.00 H new ATOM 199 N ARG B 13 -0.104 0.344 -6.999 1.00 0.00 N ATOM 200 CA ARG B 13 -0.296 1.718 -7.449 1.00 0.00 C ATOM 201 C ARG B 13 -0.185 2.702 -6.288 1.00 0.00 C ATOM 202 O ARG B 13 0.432 3.759 -6.415 1.00 0.00 O ATOM 203 CB ARG B 13 -1.664 1.857 -8.113 1.00 0.00 C ATOM 204 CG ARG B 13 -1.764 3.017 -9.089 1.00 0.00 C ATOM 205 CD ARG B 13 -3.144 3.079 -9.725 1.00 0.00 C ATOM 206 NE ARG B 13 -3.564 1.776 -10.248 1.00 0.00 N ATOM 207 CZ ARG B 13 -4.647 1.114 -9.830 1.00 0.00 C ATOM 208 NH1 ARG B 13 -5.429 1.627 -8.889 1.00 0.00 N ATOM 209 NH2 ARG B 13 -4.948 -0.063 -10.357 1.00 0.00 N ATOM 0 H ARG B 13 -0.911 -0.261 -7.153 1.00 0.00 H new ATOM 0 HA ARG B 13 0.488 1.952 -8.169 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -1.896 0.932 -8.640 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.421 1.981 -7.339 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -1.557 3.953 -8.569 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -1.007 2.909 -9.865 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -3.868 3.425 -8.988 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -3.139 3.810 -10.533 1.00 0.00 H new ATOM 0 HE ARG B 13 -2.994 1.347 -10.977 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -5.206 2.534 -8.479 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -6.254 1.115 -8.576 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -4.353 -0.464 -11.082 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -5.775 -0.568 -10.038 1.00 0.00 H new ATOM 223 N THR B 14 -0.784 2.350 -5.160 1.00 0.00 N ATOM 224 CA THR B 14 -0.748 3.205 -3.985 1.00 0.00 C ATOM 225 C THR B 14 0.663 3.259 -3.396 1.00 0.00 C ATOM 226 O THR B 14 1.119 4.312 -2.947 1.00 0.00 O ATOM 227 CB THR B 14 -1.749 2.723 -2.916 1.00 0.00 C ATOM 228 OG1 THR B 14 -3.027 2.486 -3.523 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.903 3.753 -1.806 1.00 0.00 C ATOM 0 H THR B 14 -1.300 1.479 -5.034 1.00 0.00 H new ATOM 0 HA THR B 14 -1.036 4.209 -4.298 1.00 0.00 H new ATOM 0 HB THR B 14 -1.365 1.800 -2.482 1.00 0.00 H new ATOM 0 HG1 THR B 14 -2.964 1.718 -4.129 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.615 3.387 -1.066 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.937 3.921 -1.329 1.00 0.00 H new ATOM 0 HG23 THR B 14 -2.267 4.690 -2.227 1.00 0.00 H new ATOM 237 N VAL B 15 1.359 2.124 -3.427 1.00 0.00 N ATOM 238 CA VAL B 15 2.718 2.045 -2.903 1.00 0.00 C ATOM 239 C VAL B 15 3.653 2.954 -3.691 1.00 0.00 C ATOM 240 O VAL B 15 4.253 3.871 -3.129 1.00 0.00 O ATOM 241 CB VAL B 15 3.268 0.600 -2.945 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.735 0.564 -2.538 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.452 -0.310 -2.045 1.00 0.00 C ATOM 0 H VAL B 15 1.003 1.248 -3.809 1.00 0.00 H new ATOM 0 HA VAL B 15 2.675 2.371 -1.864 1.00 0.00 H new ATOM 0 HB VAL B 15 3.187 0.240 -3.971 1.00 0.00 H new ATOM 0 HG11 VAL B 15 5.098 -0.463 -2.576 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.318 1.180 -3.223 1.00 0.00 H new ATOM 0 HG13 VAL B 15 4.841 0.949 -1.524 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.855 -1.322 -2.089 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.499 0.055 -1.019 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.415 -0.318 -2.380 1.00 0.00 H new ATOM 253 N ILE B 16 3.740 2.720 -4.999 1.00 0.00 N ATOM 254 CA ILE B 16 4.617 3.508 -5.861 1.00 0.00 C ATOM 255 C ILE B 16 4.286 4.995 -5.783 1.00 0.00 C ATOM 256 O ILE B 16 5.172 5.838 -5.915 1.00 0.00 O ATOM 257 CB ILE B 16 4.565 3.036 -7.334 1.00 0.00 C ATOM 258 CG1 ILE B 16 3.138 3.114 -7.886 1.00 0.00 C ATOM 259 CG2 ILE B 16 5.112 1.619 -7.449 1.00 0.00 C ATOM 260 CD1 ILE B 16 3.000 2.611 -9.308 1.00 0.00 C ATOM 0 H ILE B 16 3.215 1.992 -5.484 1.00 0.00 H new ATOM 0 HA ILE B 16 5.631 3.353 -5.491 1.00 0.00 H new ATOM 0 HB ILE B 16 5.189 3.701 -7.931 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.478 2.535 -7.241 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.799 4.149 -7.843 1.00 0.00 H new ATOM 0 HG21 ILE B 16 5.071 1.296 -8.489 1.00 0.00 H new ATOM 0 HG22 ILE B 16 6.146 1.599 -7.103 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.511 0.946 -6.837 1.00 0.00 H new ATOM 0 HD11 ILE B 16 1.961 2.699 -9.626 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.633 3.205 -9.967 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.307 1.566 -9.356 1.00 0.00 H new ATOM 272 N TYR B 17 3.017 5.313 -5.546 1.00 0.00 N ATOM 273 CA TYR B 17 2.587 6.699 -5.433 1.00 0.00 C ATOM 274 C TYR B 17 3.253 7.361 -4.229 1.00 0.00 C ATOM 275 O TYR B 17 3.801 8.460 -4.335 1.00 0.00 O ATOM 276 CB TYR B 17 1.063 6.778 -5.304 1.00 0.00 C ATOM 277 CG TYR B 17 0.512 8.182 -5.421 1.00 0.00 C ATOM 278 CD1 TYR B 17 0.354 8.784 -6.663 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.149 8.906 -4.291 1.00 0.00 C ATOM 280 CE1 TYR B 17 -0.149 10.066 -6.777 1.00 0.00 C ATOM 281 CE2 TYR B 17 -0.354 10.188 -4.397 1.00 0.00 C ATOM 282 CZ TYR B 17 -0.501 10.763 -5.641 1.00 0.00 C ATOM 283 OH TYR B 17 -1.002 12.039 -5.750 1.00 0.00 O ATOM 0 H TYR B 17 2.270 4.628 -5.429 1.00 0.00 H new ATOM 0 HA TYR B 17 2.886 7.230 -6.337 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.610 6.155 -6.075 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.767 6.361 -4.342 1.00 0.00 H new ATOM 0 HD1 TYR B 17 0.629 8.241 -7.555 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.262 8.459 -3.314 1.00 0.00 H new ATOM 0 HE1 TYR B 17 -0.266 10.519 -7.750 1.00 0.00 H new ATOM 0 HE2 TYR B 17 -0.631 10.737 -3.509 1.00 0.00 H new ATOM 0 HH TYR B 17 -1.201 12.390 -4.857 1.00 0.00 H new ATOM 293 N ILE B 18 3.220 6.675 -3.091 1.00 0.00 N ATOM 294 CA ILE B 18 3.822 7.189 -1.866 1.00 0.00 C ATOM 295 C ILE B 18 5.334 7.314 -2.021 1.00 0.00 C ATOM 296 O ILE B 18 5.916 8.364 -1.736 1.00 0.00 O ATOM 297 CB ILE B 18 3.523 6.275 -0.656 1.00 0.00 C ATOM 298 CG1 ILE B 18 2.015 6.143 -0.435 1.00 0.00 C ATOM 299 CG2 ILE B 18 4.198 6.812 0.601 1.00 0.00 C ATOM 300 CD1 ILE B 18 1.650 5.157 0.654 1.00 0.00 C ATOM 0 H ILE B 18 2.782 5.759 -2.992 1.00 0.00 H new ATOM 0 HA ILE B 18 3.383 8.170 -1.685 1.00 0.00 H new ATOM 0 HB ILE B 18 3.926 5.285 -0.871 1.00 0.00 H new ATOM 0 HG12 ILE B 18 1.606 7.121 -0.181 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.545 5.833 -1.368 1.00 0.00 H new ATOM 0 HG21 ILE B 18 3.976 6.155 1.442 1.00 0.00 H new ATOM 0 HG22 ILE B 18 5.276 6.852 0.446 1.00 0.00 H new ATOM 0 HG23 ILE B 18 3.825 7.814 0.815 1.00 0.00 H new ATOM 0 HD11 ILE B 18 0.566 5.114 0.757 1.00 0.00 H new ATOM 0 HD12 ILE B 18 2.030 4.169 0.393 1.00 0.00 H new ATOM 0 HD13 ILE B 18 2.092 5.477 1.598 1.00 0.00 H new ATOM 312 N CYS B 19 5.956 6.243 -2.494 1.00 0.00 N ATOM 313 CA CYS B 19 7.401 6.206 -2.680 1.00 0.00 C ATOM 314 C CYS B 19 7.868 7.289 -3.653 1.00 0.00 C ATOM 315 O CYS B 19 8.890 7.935 -3.422 1.00 0.00 O ATOM 316 CB CYS B 19 7.827 4.821 -3.169 1.00 0.00 C ATOM 317 SG CYS B 19 7.025 3.457 -2.264 1.00 0.00 S ATOM 0 H CYS B 19 5.478 5.381 -2.758 1.00 0.00 H new ATOM 0 HA CYS B 19 7.874 6.406 -1.718 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.593 4.730 -4.230 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.908 4.726 -3.071 1.00 0.00 H new ATOM 322 N ALA B 20 7.115 7.500 -4.729 1.00 0.00 N ATOM 323 CA ALA B 20 7.473 8.515 -5.712 1.00 0.00 C ATOM 324 C ALA B 20 7.333 9.912 -5.125 1.00 0.00 C ATOM 325 O ALA B 20 8.223 10.742 -5.275 1.00 0.00 O ATOM 326 CB ALA B 20 6.626 8.385 -6.968 1.00 0.00 C ATOM 0 H ALA B 20 6.260 6.986 -4.941 1.00 0.00 H new ATOM 0 HA ALA B 20 8.516 8.356 -5.985 1.00 0.00 H new ATOM 0 HB1 ALA B 20 6.915 9.155 -7.683 1.00 0.00 H new ATOM 0 HB2 ALA B 20 6.781 7.401 -7.411 1.00 0.00 H new ATOM 0 HB3 ALA B 20 5.574 8.505 -6.711 1.00 0.00 H new ATOM 332 N SER B 21 6.223 10.161 -4.440 1.00 0.00 N ATOM 333 CA SER B 21 5.978 11.466 -3.834 1.00 0.00 C ATOM 334 C SER B 21 7.070 11.817 -2.825 1.00 0.00 C ATOM 335 O SER B 21 7.495 12.967 -2.734 1.00 0.00 O ATOM 336 CB SER B 21 4.610 11.486 -3.158 1.00 0.00 C ATOM 337 OG SER B 21 3.586 11.121 -4.069 1.00 0.00 O ATOM 0 H SER B 21 5.480 9.479 -4.290 1.00 0.00 H new ATOM 0 HA SER B 21 5.994 12.215 -4.626 1.00 0.00 H new ATOM 0 HB2 SER B 21 4.609 10.800 -2.311 1.00 0.00 H new ATOM 0 HB3 SER B 21 4.411 12.482 -2.762 1.00 0.00 H new ATOM 0 HG SER B 21 3.618 10.154 -4.227 1.00 0.00 H new ATOM 343 N SER B 22 7.535 10.815 -2.085 1.00 0.00 N ATOM 344 CA SER B 22 8.586 11.018 -1.094 1.00 0.00 C ATOM 345 C SER B 22 9.939 11.209 -1.782 1.00 0.00 C ATOM 346 O SER B 22 10.916 11.632 -1.166 1.00 0.00 O ATOM 347 CB SER B 22 8.635 9.826 -0.137 1.00 0.00 C ATOM 348 OG SER B 22 7.335 9.508 0.339 1.00 0.00 O ATOM 0 H SER B 22 7.200 9.854 -2.153 1.00 0.00 H new ATOM 0 HA SER B 22 8.364 11.919 -0.523 1.00 0.00 H new ATOM 0 HB2 SER B 22 9.062 8.962 -0.646 1.00 0.00 H new ATOM 0 HB3 SER B 22 9.289 10.056 0.704 1.00 0.00 H new ATOM 0 HG SER B 22 6.812 9.101 -0.384 1.00 0.00 H new ATOM 354 N ARG B 23 9.979 10.889 -3.068 1.00 0.00 N ATOM 355 CA ARG B 23 11.187 11.025 -3.862 1.00 0.00 C ATOM 356 C ARG B 23 11.226 12.398 -4.530 1.00 0.00 C ATOM 357 O ARG B 23 12.288 13.013 -4.645 1.00 0.00 O ATOM 358 CB ARG B 23 11.243 9.906 -4.916 1.00 0.00 C ATOM 359 CG ARG B 23 11.980 10.272 -6.199 1.00 0.00 C ATOM 360 CD ARG B 23 13.486 10.077 -6.067 1.00 0.00 C ATOM 361 NE ARG B 23 14.106 11.139 -5.274 1.00 0.00 N ATOM 362 CZ ARG B 23 15.341 11.088 -4.779 1.00 0.00 C ATOM 363 NH1 ARG B 23 16.110 10.026 -5.004 1.00 0.00 N ATOM 364 NH2 ARG B 23 15.804 12.104 -4.059 1.00 0.00 N ATOM 0 H ARG B 23 9.177 10.530 -3.586 1.00 0.00 H new ATOM 0 HA ARG B 23 12.057 10.937 -3.211 1.00 0.00 H new ATOM 0 HB2 ARG B 23 11.724 9.033 -4.474 1.00 0.00 H new ATOM 0 HB3 ARG B 23 10.224 9.614 -5.170 1.00 0.00 H new ATOM 0 HG2 ARG B 23 11.606 9.660 -7.020 1.00 0.00 H new ATOM 0 HG3 ARG B 23 11.770 11.311 -6.454 1.00 0.00 H new ATOM 0 HD2 ARG B 23 13.688 9.112 -5.602 1.00 0.00 H new ATOM 0 HD3 ARG B 23 13.937 10.054 -7.059 1.00 0.00 H new ATOM 0 HE ARG B 23 13.554 11.976 -5.088 1.00 0.00 H new ATOM 0 HH11 ARG B 23 15.754 9.247 -5.558 1.00 0.00 H new ATOM 0 HH12 ARG B 23 17.056 9.991 -4.623 1.00 0.00 H new ATOM 0 HH21 ARG B 23 15.214 12.918 -3.888 1.00 0.00 H new ATOM 0 HH22 ARG B 23 16.749 12.070 -3.678 1.00 0.00 H new ATOM 378 N TRP B 24 10.065 12.871 -4.963 1.00 0.00 N ATOM 379 CA TRP B 24 9.972 14.162 -5.628 1.00 0.00 C ATOM 380 C TRP B 24 9.931 15.296 -4.609 1.00 0.00 C ATOM 381 O TRP B 24 10.621 16.302 -4.757 1.00 0.00 O ATOM 382 CB TRP B 24 8.735 14.215 -6.530 1.00 0.00 C ATOM 383 CG TRP B 24 8.677 13.108 -7.547 1.00 0.00 C ATOM 384 CD1 TRP B 24 7.634 12.256 -7.767 1.00 0.00 C ATOM 385 CD2 TRP B 24 9.702 12.732 -8.478 1.00 0.00 C ATOM 386 NE1 TRP B 24 7.945 11.376 -8.774 1.00 0.00 N ATOM 387 CE2 TRP B 24 9.207 11.648 -9.228 1.00 0.00 C ATOM 388 CE3 TRP B 24 10.987 13.207 -8.753 1.00 0.00 C ATOM 389 CZ2 TRP B 24 9.952 11.033 -10.231 1.00 0.00 C ATOM 390 CZ3 TRP B 24 11.726 12.596 -9.748 1.00 0.00 C ATOM 391 CH2 TRP B 24 11.207 11.519 -10.477 1.00 0.00 C ATOM 0 H TRP B 24 9.176 12.380 -4.865 1.00 0.00 H new ATOM 0 HA TRP B 24 10.861 14.288 -6.247 1.00 0.00 H new ATOM 0 HB2 TRP B 24 7.841 14.171 -5.908 1.00 0.00 H new ATOM 0 HB3 TRP B 24 8.716 15.174 -7.049 1.00 0.00 H new ATOM 0 HD1 TRP B 24 6.699 12.272 -7.227 1.00 0.00 H new ATOM 0 HE1 TRP B 24 7.334 10.639 -9.127 1.00 0.00 H new ATOM 0 HE3 TRP B 24 11.396 14.038 -8.197 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 9.553 10.202 -10.794 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 12.721 12.955 -9.967 1.00 0.00 H new ATOM 0 HH2 TRP B 24 11.809 11.063 -11.249 1.00 0.00 H new HETATM 402 N NH2 B 25 9.124 15.132 -3.571 1.00 0.00 N TER 405 NH2 B 25 HETATM 406 N PCA A 1 -2.766 -12.982 4.966 1.00 0.00 N HETATM 407 CA PCA A 1 -1.590 -13.837 4.873 1.00 0.00 C HETATM 408 CB PCA A 1 -2.012 -14.912 3.877 1.00 0.00 C HETATM 409 CG PCA A 1 -3.433 -14.576 3.456 1.00 0.00 C HETATM 410 CD PCA A 1 -3.801 -13.305 4.198 1.00 0.00 C HETATM 411 OE PCA A 1 -4.864 -12.697 4.086 1.00 0.00 O HETATM 412 C PCA A 1 -0.379 -13.051 4.387 1.00 0.00 C HETATM 413 O PCA A 1 0.517 -12.723 5.162 1.00 0.00 O HETATM 0 H2 PCA A 1 -3.577 -13.542 5.299 1.00 0.00 H new HETATM 0 HA PCA A 1 -1.285 -14.257 5.832 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -1.345 -14.926 3.015 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -1.966 -15.902 4.331 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -3.496 -14.430 2.378 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -4.116 -15.387 3.708 1.00 0.00 H new ATOM 420 N ASP A 2 -0.373 -12.746 3.101 1.00 0.00 N ATOM 421 CA ASP A 2 0.707 -11.977 2.499 1.00 0.00 C ATOM 422 C ASP A 2 0.430 -10.490 2.699 1.00 0.00 C ATOM 423 O ASP A 2 -0.712 -10.111 2.930 1.00 0.00 O ATOM 424 CB ASP A 2 0.847 -12.330 1.010 1.00 0.00 C ATOM 425 CG ASP A 2 1.374 -11.184 0.167 1.00 0.00 C ATOM 426 OD1 ASP A 2 2.551 -10.814 0.327 1.00 0.00 O ATOM 427 OD2 ASP A 2 0.595 -10.636 -0.642 1.00 0.00 O ATOM 0 H ASP A 2 -1.108 -13.020 2.449 1.00 0.00 H new ATOM 0 HA ASP A 2 1.653 -12.223 2.981 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.516 -13.184 0.908 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.125 -12.638 0.624 1.00 0.00 H new ATOM 432 N LEU A 3 1.460 -9.656 2.624 1.00 0.00 N ATOM 433 CA LEU A 3 1.293 -8.218 2.815 1.00 0.00 C ATOM 434 C LEU A 3 0.295 -7.646 1.810 1.00 0.00 C ATOM 435 O LEU A 3 -0.701 -7.040 2.195 1.00 0.00 O ATOM 436 CB LEU A 3 2.638 -7.498 2.691 1.00 0.00 C ATOM 437 CG LEU A 3 2.575 -5.971 2.804 1.00 0.00 C ATOM 438 CD1 LEU A 3 2.057 -5.545 4.171 1.00 0.00 C ATOM 439 CD2 LEU A 3 3.942 -5.365 2.545 1.00 0.00 C ATOM 0 H LEU A 3 2.418 -9.948 2.433 1.00 0.00 H new ATOM 0 HA LEU A 3 0.901 -8.056 3.819 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.307 -7.876 3.464 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.083 -7.757 1.730 1.00 0.00 H new ATOM 0 HG LEU A 3 1.880 -5.604 2.049 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.022 -4.457 4.224 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.055 -5.948 4.322 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.722 -5.925 4.947 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.881 -4.280 2.629 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.654 -5.746 3.277 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.275 -5.633 1.542 1.00 0.00 H new ATOM 451 N GLN A 4 0.550 -7.872 0.526 1.00 0.00 N ATOM 452 CA GLN A 4 -0.327 -7.370 -0.528 1.00 0.00 C ATOM 453 C GLN A 4 -1.699 -8.029 -0.430 1.00 0.00 C ATOM 454 O GLN A 4 -2.730 -7.397 -0.662 1.00 0.00 O ATOM 455 CB GLN A 4 0.281 -7.645 -1.906 1.00 0.00 C ATOM 456 CG GLN A 4 1.741 -7.236 -2.026 1.00 0.00 C ATOM 457 CD GLN A 4 2.568 -8.229 -2.822 1.00 0.00 C ATOM 458 OE1 GLN A 4 3.418 -7.842 -3.622 1.00 0.00 O ATOM 459 NE2 GLN A 4 2.347 -9.515 -2.591 1.00 0.00 N ATOM 0 H GLN A 4 1.356 -8.399 0.189 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.438 -6.293 -0.400 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.192 -8.709 -2.126 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -0.299 -7.114 -2.661 1.00 0.00 H new ATOM 0 HG2 GLN A 4 1.801 -6.257 -2.501 1.00 0.00 H new ATOM 0 HG3 GLN A 4 2.168 -7.133 -1.028 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.633 -9.797 -1.920 1.00 0.00 H new ATOM 0 HE22 GLN A 4 2.891 -10.223 -3.085 1.00 0.00 H new ATOM 468 N THR A 5 -1.688 -9.305 -0.079 1.00 0.00 N ATOM 469 CA THR A 5 -2.903 -10.088 0.067 1.00 0.00 C ATOM 470 C THR A 5 -3.770 -9.576 1.223 1.00 0.00 C ATOM 471 O THR A 5 -4.954 -9.285 1.041 1.00 0.00 O ATOM 472 CB THR A 5 -2.554 -11.574 0.284 1.00 0.00 C ATOM 473 OG1 THR A 5 -1.754 -12.043 -0.811 1.00 0.00 O ATOM 474 CG2 THR A 5 -3.811 -12.425 0.397 1.00 0.00 C ATOM 0 H THR A 5 -0.833 -9.828 0.113 1.00 0.00 H new ATOM 0 HA THR A 5 -3.479 -9.983 -0.853 1.00 0.00 H new ATOM 0 HB THR A 5 -1.998 -11.662 1.217 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.926 -11.520 -0.859 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.532 -13.468 0.549 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.408 -12.082 1.242 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.394 -12.336 -0.519 1.00 0.00 H new ATOM 482 N LEU A 6 -3.171 -9.437 2.402 1.00 0.00 N ATOM 483 CA LEU A 6 -3.893 -8.966 3.579 1.00 0.00 C ATOM 484 C LEU A 6 -4.284 -7.504 3.422 1.00 0.00 C ATOM 485 O LEU A 6 -5.202 -7.026 4.081 1.00 0.00 O ATOM 486 CB LEU A 6 -3.056 -9.152 4.845 1.00 0.00 C ATOM 487 CG LEU A 6 -3.792 -8.875 6.156 1.00 0.00 C ATOM 488 CD1 LEU A 6 -4.555 -10.108 6.614 1.00 0.00 C ATOM 489 CD2 LEU A 6 -2.816 -8.417 7.230 1.00 0.00 C ATOM 0 H LEU A 6 -2.186 -9.644 2.568 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.800 -9.563 3.674 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.680 -10.175 4.866 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.188 -8.495 4.788 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.511 -8.075 5.983 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.072 -9.890 7.549 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.284 -10.388 5.853 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.857 -10.931 6.769 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.358 -8.225 8.156 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.071 -9.194 7.400 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.319 -7.503 6.904 1.00 0.00 H new ATOM 501 N CYS A 7 -3.587 -6.793 2.547 1.00 0.00 N ATOM 502 CA CYS A 7 -3.898 -5.394 2.293 1.00 0.00 C ATOM 503 C CYS A 7 -5.251 -5.276 1.604 1.00 0.00 C ATOM 504 O CYS A 7 -5.855 -4.209 1.580 1.00 0.00 O ATOM 505 CB CYS A 7 -2.812 -4.734 1.444 1.00 0.00 C ATOM 506 SG CYS A 7 -1.413 -4.083 2.411 1.00 0.00 S ATOM 0 H CYS A 7 -2.806 -7.160 2.003 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.939 -4.875 3.251 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.436 -5.461 0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.256 -3.919 0.873 1.00 0.00 H new ATOM 511 N CYS A 8 -5.721 -6.388 1.053 1.00 0.00 N ATOM 512 CA CYS A 8 -7.007 -6.429 0.378 1.00 0.00 C ATOM 513 C CYS A 8 -8.101 -6.825 1.368 1.00 0.00 C ATOM 514 O CYS A 8 -9.267 -6.475 1.198 1.00 0.00 O ATOM 515 CB CYS A 8 -6.951 -7.423 -0.789 1.00 0.00 C ATOM 516 SG CYS A 8 -8.463 -7.497 -1.808 1.00 0.00 S ATOM 0 H CYS A 8 -5.224 -7.279 1.062 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.238 -5.440 -0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.110 -7.160 -1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.750 -8.417 -0.391 1.00 0.00 H new ATOM 521 N THR A 9 -7.709 -7.538 2.420 1.00 0.00 N ATOM 522 CA THR A 9 -8.649 -7.984 3.435 1.00 0.00 C ATOM 523 C THR A 9 -8.669 -7.027 4.628 1.00 0.00 C ATOM 524 O THR A 9 -9.601 -6.237 4.790 1.00 0.00 O ATOM 525 CB THR A 9 -8.296 -9.406 3.918 1.00 0.00 C ATOM 526 OG1 THR A 9 -6.877 -9.531 4.081 1.00 0.00 O ATOM 527 CG2 THR A 9 -8.779 -10.452 2.928 1.00 0.00 C ATOM 0 H THR A 9 -6.743 -7.818 2.589 1.00 0.00 H new ATOM 0 HA THR A 9 -9.640 -7.996 2.981 1.00 0.00 H new ATOM 0 HB THR A 9 -8.793 -9.570 4.874 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.627 -10.478 4.057 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.518 -11.446 3.292 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.861 -10.378 2.820 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.305 -10.284 1.961 1.00 0.00 H new ATOM 535 N ASP A 10 -7.628 -7.095 5.449 1.00 0.00 N ATOM 536 CA ASP A 10 -7.516 -6.240 6.629 1.00 0.00 C ATOM 537 C ASP A 10 -7.138 -4.825 6.213 1.00 0.00 C ATOM 538 O ASP A 10 -7.719 -3.845 6.676 1.00 0.00 O ATOM 539 CB ASP A 10 -6.464 -6.799 7.593 1.00 0.00 C ATOM 540 CG ASP A 10 -6.332 -5.980 8.865 1.00 0.00 C ATOM 541 OD1 ASP A 10 -7.357 -5.734 9.534 1.00 0.00 O ATOM 542 OD2 ASP A 10 -5.194 -5.579 9.196 1.00 0.00 O ATOM 0 H ASP A 10 -6.845 -7.736 5.320 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.480 -6.217 7.136 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.726 -7.825 7.853 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.499 -6.835 7.088 1.00 0.00 H new ATOM 547 N GLY A 11 -6.175 -4.733 5.309 1.00 0.00 N ATOM 548 CA GLY A 11 -5.722 -3.446 4.831 1.00 0.00 C ATOM 549 C GLY A 11 -4.383 -3.066 5.422 1.00 0.00 C ATOM 550 O GLY A 11 -3.850 -3.779 6.270 1.00 0.00 O ATOM 0 H GLY A 11 -5.697 -5.534 4.896 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.646 -3.468 3.744 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.460 -2.684 5.083 1.00 0.00 H new ATOM 554 N CYS A 12 -3.837 -1.948 4.983 1.00 0.00 N ATOM 555 CA CYS A 12 -2.552 -1.480 5.483 1.00 0.00 C ATOM 556 C CYS A 12 -2.559 0.037 5.621 1.00 0.00 C ATOM 557 O CYS A 12 -3.384 0.717 5.010 1.00 0.00 O ATOM 558 CB CYS A 12 -1.430 -1.930 4.548 1.00 0.00 C ATOM 559 SG CYS A 12 -1.962 -2.172 2.822 1.00 0.00 S ATOM 0 H CYS A 12 -4.262 -1.344 4.280 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.378 -1.913 6.468 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.631 -1.189 4.571 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.010 -2.863 4.923 1.00 0.00 H new ATOM 564 N SER A 13 -1.668 0.561 6.445 1.00 0.00 N ATOM 565 CA SER A 13 -1.578 1.995 6.656 1.00 0.00 C ATOM 566 C SER A 13 -0.412 2.570 5.858 1.00 0.00 C ATOM 567 O SER A 13 0.360 1.826 5.255 1.00 0.00 O ATOM 568 CB SER A 13 -1.409 2.292 8.148 1.00 0.00 C ATOM 569 OG SER A 13 -1.376 1.092 8.904 1.00 0.00 O ATOM 0 H SER A 13 -0.995 0.013 6.980 1.00 0.00 H new ATOM 0 HA SER A 13 -2.498 2.466 6.309 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.488 2.853 8.309 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.230 2.921 8.493 1.00 0.00 H new ATOM 0 HG SER A 13 -0.479 0.701 8.858 1.00 0.00 H new ATOM 575 N MET A 14 -0.284 3.894 5.860 1.00 0.00 N ATOM 576 CA MET A 14 0.792 4.567 5.133 1.00 0.00 C ATOM 577 C MET A 14 2.150 4.044 5.573 1.00 0.00 C ATOM 578 O MET A 14 3.077 3.918 4.774 1.00 0.00 O ATOM 579 CB MET A 14 0.723 6.073 5.367 1.00 0.00 C ATOM 580 CG MET A 14 1.449 6.889 4.308 1.00 0.00 C ATOM 581 SD MET A 14 1.298 8.664 4.578 1.00 0.00 S ATOM 582 CE MET A 14 2.332 9.296 3.258 1.00 0.00 C ATOM 0 H MET A 14 -0.913 4.525 6.358 1.00 0.00 H new ATOM 0 HA MET A 14 0.665 4.360 4.070 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.322 6.380 5.396 1.00 0.00 H new ATOM 0 HB3 MET A 14 1.149 6.300 6.344 1.00 0.00 H new ATOM 0 HG2 MET A 14 2.504 6.614 4.303 1.00 0.00 H new ATOM 0 HG3 MET A 14 1.050 6.639 3.325 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.340 10.385 3.292 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.348 8.921 3.381 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.937 8.966 2.297 1.00 0.00 H new ATOM 592 N THR A 15 2.238 3.737 6.852 1.00 0.00 N ATOM 593 CA THR A 15 3.455 3.219 7.455 1.00 0.00 C ATOM 594 C THR A 15 3.886 1.904 6.808 1.00 0.00 C ATOM 595 O THR A 15 5.041 1.746 6.420 1.00 0.00 O ATOM 596 CB THR A 15 3.240 2.997 8.959 1.00 0.00 C ATOM 597 OG1 THR A 15 1.831 2.973 9.237 1.00 0.00 O ATOM 598 CG2 THR A 15 3.907 4.096 9.774 1.00 0.00 C ATOM 0 H THR A 15 1.464 3.840 7.508 1.00 0.00 H new ATOM 0 HA THR A 15 4.243 3.955 7.295 1.00 0.00 H new ATOM 0 HB THR A 15 3.691 2.045 9.240 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.689 2.830 10.196 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.739 3.914 10.836 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.978 4.100 9.571 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.482 5.061 9.499 1.00 0.00 H new ATOM 606 N ASP A 16 2.939 0.979 6.685 1.00 0.00 N ATOM 607 CA ASP A 16 3.190 -0.337 6.098 1.00 0.00 C ATOM 608 C ASP A 16 3.735 -0.209 4.681 1.00 0.00 C ATOM 609 O ASP A 16 4.739 -0.827 4.331 1.00 0.00 O ATOM 610 CB ASP A 16 1.899 -1.167 6.062 1.00 0.00 C ATOM 611 CG ASP A 16 1.112 -1.126 7.361 1.00 0.00 C ATOM 612 OD1 ASP A 16 0.714 -0.017 7.788 1.00 0.00 O ATOM 613 OD2 ASP A 16 0.863 -2.196 7.942 1.00 0.00 O ATOM 0 H ASP A 16 1.975 1.119 6.989 1.00 0.00 H new ATOM 0 HA ASP A 16 3.930 -0.838 6.722 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.266 -0.804 5.252 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.149 -2.202 5.831 1.00 0.00 H new ATOM 618 N LEU A 17 3.071 0.609 3.876 1.00 0.00 N ATOM 619 CA LEU A 17 3.474 0.821 2.488 1.00 0.00 C ATOM 620 C LEU A 17 4.857 1.471 2.412 1.00 0.00 C ATOM 621 O LEU A 17 5.690 1.077 1.601 1.00 0.00 O ATOM 622 CB LEU A 17 2.443 1.695 1.757 1.00 0.00 C ATOM 623 CG LEU A 17 1.159 0.981 1.305 1.00 0.00 C ATOM 624 CD1 LEU A 17 0.259 0.657 2.487 1.00 0.00 C ATOM 625 CD2 LEU A 17 0.404 1.829 0.296 1.00 0.00 C ATOM 0 H LEU A 17 2.247 1.140 4.160 1.00 0.00 H new ATOM 0 HA LEU A 17 3.523 -0.153 2.001 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.165 2.521 2.412 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.921 2.131 0.880 1.00 0.00 H new ATOM 0 HG LEU A 17 1.453 0.043 0.833 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.640 0.153 2.132 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.790 0.006 3.181 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.020 1.580 2.996 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.502 1.307 -0.012 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.136 2.783 0.750 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.035 2.006 -0.575 1.00 0.00 H new ATOM 637 N SER A 18 5.103 2.455 3.270 1.00 0.00 N ATOM 638 CA SER A 18 6.393 3.140 3.291 1.00 0.00 C ATOM 639 C SER A 18 7.485 2.201 3.798 1.00 0.00 C ATOM 640 O SER A 18 8.654 2.363 3.462 1.00 0.00 O ATOM 641 CB SER A 18 6.315 4.393 4.164 1.00 0.00 C ATOM 642 OG SER A 18 5.224 5.213 3.777 1.00 0.00 O ATOM 0 H SER A 18 4.431 2.796 3.957 1.00 0.00 H new ATOM 0 HA SER A 18 6.643 3.443 2.274 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.206 4.106 5.210 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.245 4.956 4.083 1.00 0.00 H new ATOM 0 HG SER A 18 4.435 4.981 4.311 1.00 0.00 H new ATOM 648 N ALA A 19 7.095 1.217 4.607 1.00 0.00 N ATOM 649 CA ALA A 19 8.041 0.238 5.127 1.00 0.00 C ATOM 650 C ALA A 19 8.506 -0.660 3.991 1.00 0.00 C ATOM 651 O ALA A 19 9.614 -1.194 4.009 1.00 0.00 O ATOM 652 CB ALA A 19 7.410 -0.584 6.242 1.00 0.00 C ATOM 0 H ALA A 19 6.132 1.079 4.914 1.00 0.00 H new ATOM 0 HA ALA A 19 8.901 0.758 5.548 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.134 -1.308 6.615 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.106 0.077 7.054 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.537 -1.110 5.857 1.00 0.00 H new ATOM 658 N LEU A 20 7.636 -0.806 2.996 1.00 0.00 N ATOM 659 CA LEU A 20 7.930 -1.601 1.814 1.00 0.00 C ATOM 660 C LEU A 20 8.935 -0.848 0.953 1.00 0.00 C ATOM 661 O LEU A 20 9.668 -1.428 0.154 1.00 0.00 O ATOM 662 CB LEU A 20 6.641 -1.849 1.025 1.00 0.00 C ATOM 663 CG LEU A 20 6.697 -2.993 0.017 1.00 0.00 C ATOM 664 CD1 LEU A 20 6.775 -4.323 0.741 1.00 0.00 C ATOM 665 CD2 LEU A 20 5.486 -2.956 -0.901 1.00 0.00 C ATOM 0 H LEU A 20 6.711 -0.377 2.989 1.00 0.00 H new ATOM 0 HA LEU A 20 8.350 -2.563 2.107 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.836 -2.050 1.732 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.378 -0.934 0.495 1.00 0.00 H new ATOM 0 HG LEU A 20 7.592 -2.875 -0.594 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.814 -5.132 0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.672 -4.348 1.360 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.895 -4.446 1.372 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.544 -3.779 -1.613 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.577 -3.052 -0.308 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.468 -2.010 -1.442 1.00 0.00 H new ATOM 677 N CYS A 21 8.956 0.460 1.151 1.00 0.00 N ATOM 678 CA CYS A 21 9.845 1.353 0.435 1.00 0.00 C ATOM 679 C CYS A 21 10.904 1.927 1.370 1.00 0.00 C ATOM 680 O CYS A 21 11.304 3.084 1.241 1.00 0.00 O ATOM 681 CB CYS A 21 9.028 2.475 -0.208 1.00 0.00 C ATOM 682 SG CYS A 21 8.518 2.129 -1.923 1.00 0.00 S ATOM 0 H CYS A 21 8.349 0.934 1.820 1.00 0.00 H new ATOM 0 HA CYS A 21 10.360 0.792 -0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.138 2.655 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.615 3.393 -0.192 1.00 0.00 H new HETATM 687 N NH2 A 22 11.360 1.113 2.312 1.00 0.00 N TER 690 NH2 A 22