USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=14 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 Single : A 1 PCA N :NH3+ 180:sc=-0.00553 (180deg=-0.00553) USER MOD Single : A 4 GLN : amide:sc= -0.0998 X(o=-0.1,f=0) USER MOD Single : A 5 THR OG1 : rot 60:sc= 0.653 USER MOD Single : A 9 THR OG1 : rot -158:sc= -1.87! USER MOD Single : A 13 SER OG : rot 112:sc= -1.31! USER MOD Single : A 14 MET CE :methyl -152:sc= -0.345 (180deg=-1.2) USER MOD Single : A 15 THR OG1 : rot 101:sc= 0.43 USER MOD Single : A 18 SER OG : rot -96:sc= 0.634 USER MOD Single : B 1 LYS N :NH3+ 133:sc= 0.0942 (180deg=-0.0252) USER MOD Single : B 1 LYS NZ :NH3+ 143:sc= 2.3 (180deg=1.32) USER MOD Single : B 3 SER OG : rot 180:sc= -0.0455 USER MOD Single : B 11 TYR OH : rot 180:sc= 0 USER MOD Single : B 14 THR OG1 : rot 83:sc= 1.26 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 95:sc= 1.21 USER MOD Single : B 22 SER OG : rot -86:sc= 2.13 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS B 1 -4.540 1.090 13.224 1.00 0.00 N ATOM 2 CA LYS B 1 -3.903 1.402 11.952 1.00 0.00 C ATOM 3 C LYS B 1 -4.958 1.732 10.901 1.00 0.00 C ATOM 4 O LYS B 1 -6.129 1.380 11.058 1.00 0.00 O ATOM 5 CB LYS B 1 -3.045 0.223 11.479 1.00 0.00 C ATOM 6 CG LYS B 1 -3.826 -1.072 11.298 1.00 0.00 C ATOM 7 CD LYS B 1 -3.057 -2.075 10.452 1.00 0.00 C ATOM 8 CE LYS B 1 -3.890 -3.311 10.154 1.00 0.00 C ATOM 9 NZ LYS B 1 -3.364 -4.070 8.989 1.00 0.00 N ATOM 0 H1 LYS B 1 -4.123 0.222 13.618 1.00 0.00 H new ATOM 0 H2 LYS B 1 -4.393 1.877 13.888 1.00 0.00 H new ATOM 0 H3 LYS B 1 -5.560 0.948 13.076 1.00 0.00 H new ATOM 0 HA LYS B 1 -3.259 2.270 12.093 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -2.572 0.486 10.533 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -2.245 0.056 12.200 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -4.041 -1.507 12.274 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -4.785 -0.857 10.827 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -2.754 -1.606 9.516 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -2.145 -2.367 10.972 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -3.905 -3.958 11.031 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -4.921 -3.015 9.958 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -3.474 -5.090 9.161 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -3.893 -3.804 8.134 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -2.357 -3.848 8.856 1.00 0.00 H new ATOM 23 N GLU B 2 -4.546 2.412 9.843 1.00 0.00 N ATOM 24 CA GLU B 2 -5.460 2.775 8.768 1.00 0.00 C ATOM 25 C GLU B 2 -5.489 1.668 7.720 1.00 0.00 C ATOM 26 O GLU B 2 -4.982 1.830 6.613 1.00 0.00 O ATOM 27 CB GLU B 2 -5.061 4.108 8.117 1.00 0.00 C ATOM 28 CG GLU B 2 -3.922 4.841 8.818 1.00 0.00 C ATOM 29 CD GLU B 2 -2.562 4.254 8.494 1.00 0.00 C ATOM 30 OE1 GLU B 2 -2.098 4.421 7.350 1.00 0.00 O ATOM 31 OE2 GLU B 2 -1.962 3.613 9.380 1.00 0.00 O ATOM 0 H GLU B 2 -3.585 2.724 9.704 1.00 0.00 H new ATOM 0 HA GLU B 2 -6.455 2.898 9.196 1.00 0.00 H new ATOM 0 HB2 GLU B 2 -4.773 3.920 7.083 1.00 0.00 H new ATOM 0 HB3 GLU B 2 -5.934 4.760 8.091 1.00 0.00 H new ATOM 0 HG2 GLU B 2 -3.938 5.892 8.528 1.00 0.00 H new ATOM 0 HG3 GLU B 2 -4.081 4.805 9.896 1.00 0.00 H new ATOM 38 N SER B 3 -6.078 0.540 8.088 1.00 0.00 N ATOM 39 CA SER B 3 -6.162 -0.614 7.207 1.00 0.00 C ATOM 40 C SER B 3 -7.114 -0.380 6.032 1.00 0.00 C ATOM 41 O SER B 3 -8.330 -0.559 6.152 1.00 0.00 O ATOM 42 CB SER B 3 -6.614 -1.833 8.011 1.00 0.00 C ATOM 43 OG SER B 3 -6.755 -1.510 9.386 1.00 0.00 O ATOM 0 H SER B 3 -6.509 0.399 9.002 1.00 0.00 H new ATOM 0 HA SER B 3 -5.171 -0.786 6.788 1.00 0.00 H new ATOM 0 HB2 SER B 3 -7.563 -2.199 7.620 1.00 0.00 H new ATOM 0 HB3 SER B 3 -5.889 -2.639 7.895 1.00 0.00 H new ATOM 0 HG SER B 3 -7.046 -2.304 9.880 1.00 0.00 H new ATOM 49 N VAL B 4 -6.557 0.018 4.898 1.00 0.00 N ATOM 50 CA VAL B 4 -7.345 0.252 3.698 1.00 0.00 C ATOM 51 C VAL B 4 -7.328 -1.003 2.840 1.00 0.00 C ATOM 52 O VAL B 4 -6.464 -1.859 3.005 1.00 0.00 O ATOM 53 CB VAL B 4 -6.820 1.460 2.885 1.00 0.00 C ATOM 54 CG1 VAL B 4 -7.878 1.971 1.917 1.00 0.00 C ATOM 55 CG2 VAL B 4 -6.364 2.580 3.810 1.00 0.00 C ATOM 0 H VAL B 4 -5.557 0.186 4.784 1.00 0.00 H new ATOM 0 HA VAL B 4 -8.365 0.487 4.001 1.00 0.00 H new ATOM 0 HB VAL B 4 -5.962 1.120 2.305 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -7.482 2.820 1.359 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -8.150 1.176 1.223 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -8.761 2.284 2.475 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -5.999 3.417 3.215 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -7.202 2.909 4.424 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -5.563 2.217 4.454 1.00 0.00 H new ATOM 65 N ARG B 5 -8.284 -1.121 1.937 1.00 0.00 N ATOM 66 CA ARG B 5 -8.377 -2.300 1.096 1.00 0.00 C ATOM 67 C ARG B 5 -7.830 -2.053 -0.302 1.00 0.00 C ATOM 68 O ARG B 5 -8.565 -1.667 -1.210 1.00 0.00 O ATOM 69 CB ARG B 5 -9.824 -2.780 1.022 1.00 0.00 C ATOM 70 CG ARG B 5 -10.158 -3.848 2.049 1.00 0.00 C ATOM 71 CD ARG B 5 -10.069 -3.325 3.472 1.00 0.00 C ATOM 72 NE ARG B 5 -10.209 -4.401 4.451 1.00 0.00 N ATOM 73 CZ ARG B 5 -10.103 -4.236 5.769 1.00 0.00 C ATOM 74 NH1 ARG B 5 -9.837 -3.038 6.280 1.00 0.00 N ATOM 75 NH2 ARG B 5 -10.241 -5.280 6.577 1.00 0.00 N ATOM 0 H ARG B 5 -9.004 -0.419 1.768 1.00 0.00 H new ATOM 0 HA ARG B 5 -7.761 -3.075 1.552 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -10.489 -1.928 1.165 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -10.018 -3.173 0.024 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -11.164 -4.225 1.865 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -9.476 -4.690 1.930 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -9.112 -2.823 3.617 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -10.848 -2.580 3.636 1.00 0.00 H new ATOM 0 HE ARG B 5 -10.400 -5.340 4.102 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -9.712 -2.236 5.662 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -9.758 -2.921 7.290 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -10.427 -6.204 6.188 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -10.161 -5.158 7.586 1.00 0.00 H new ATOM 89 N LEU B 6 -6.533 -2.257 -0.459 1.00 0.00 N ATOM 90 CA LEU B 6 -5.883 -2.099 -1.750 1.00 0.00 C ATOM 91 C LEU B 6 -5.523 -3.479 -2.282 1.00 0.00 C ATOM 92 O LEU B 6 -4.559 -4.099 -1.835 1.00 0.00 O ATOM 93 CB LEU B 6 -4.621 -1.235 -1.652 1.00 0.00 C ATOM 94 CG LEU B 6 -4.819 0.243 -1.282 1.00 0.00 C ATOM 95 CD1 LEU B 6 -6.090 0.805 -1.902 1.00 0.00 C ATOM 96 CD2 LEU B 6 -4.829 0.422 0.227 1.00 0.00 C ATOM 0 H LEU B 6 -5.906 -2.534 0.296 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.571 -1.592 -2.426 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.959 -1.684 -0.912 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.104 -1.279 -2.611 1.00 0.00 H new ATOM 0 HG LEU B 6 -3.977 0.804 -1.689 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -6.200 1.852 -1.620 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -6.031 0.725 -2.987 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -6.950 0.241 -1.543 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.970 1.476 0.467 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.644 -0.161 0.657 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.880 0.080 0.640 1.00 0.00 H new ATOM 108 N CYS B 7 -6.298 -3.963 -3.232 1.00 0.00 N ATOM 109 CA CYS B 7 -6.074 -5.288 -3.785 1.00 0.00 C ATOM 110 C CYS B 7 -5.361 -5.235 -5.137 1.00 0.00 C ATOM 111 O CYS B 7 -5.875 -4.669 -6.102 1.00 0.00 O ATOM 112 CB CYS B 7 -7.413 -6.020 -3.913 1.00 0.00 C ATOM 113 SG CYS B 7 -8.553 -5.706 -2.521 1.00 0.00 S ATOM 0 H CYS B 7 -7.088 -3.461 -3.638 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.421 -5.832 -3.103 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -7.896 -5.718 -4.842 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -7.227 -7.092 -3.985 1.00 0.00 H new ATOM 118 N GLY B 8 -4.160 -5.813 -5.178 1.00 0.00 N ATOM 119 CA GLY B 8 -3.373 -5.873 -6.402 1.00 0.00 C ATOM 120 C GLY B 8 -3.084 -4.521 -7.015 1.00 0.00 C ATOM 121 O GLY B 8 -2.267 -3.764 -6.495 1.00 0.00 O ATOM 0 H GLY B 8 -3.712 -6.247 -4.371 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.428 -6.374 -6.190 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.902 -6.486 -7.132 1.00 0.00 H new ATOM 125 N LEU B 9 -3.766 -4.224 -8.117 1.00 0.00 N ATOM 126 CA LEU B 9 -3.582 -2.968 -8.839 1.00 0.00 C ATOM 127 C LEU B 9 -3.746 -1.766 -7.921 1.00 0.00 C ATOM 128 O LEU B 9 -2.981 -0.805 -8.007 1.00 0.00 O ATOM 129 CB LEU B 9 -4.576 -2.874 -9.999 1.00 0.00 C ATOM 130 CG LEU B 9 -4.441 -3.965 -11.065 1.00 0.00 C ATOM 131 CD1 LEU B 9 -5.568 -3.856 -12.079 1.00 0.00 C ATOM 132 CD2 LEU B 9 -3.090 -3.873 -11.759 1.00 0.00 C ATOM 0 H LEU B 9 -4.460 -4.845 -8.534 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.565 -2.958 -9.230 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -5.587 -2.908 -9.593 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -4.458 -1.903 -10.479 1.00 0.00 H new ATOM 0 HG LEU B 9 -4.508 -4.936 -10.574 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -5.458 -4.638 -12.830 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -6.526 -3.972 -11.572 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -5.529 -2.880 -12.563 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -3.014 -4.657 -12.513 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.992 -2.899 -12.238 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -2.294 -3.998 -11.024 1.00 0.00 H new ATOM 144 N GLU B 10 -4.732 -1.832 -7.037 1.00 0.00 N ATOM 145 CA GLU B 10 -4.995 -0.745 -6.103 1.00 0.00 C ATOM 146 C GLU B 10 -3.813 -0.560 -5.156 1.00 0.00 C ATOM 147 O GLU B 10 -3.436 0.563 -4.821 1.00 0.00 O ATOM 148 CB GLU B 10 -6.276 -1.021 -5.310 1.00 0.00 C ATOM 149 CG GLU B 10 -7.466 -1.399 -6.182 1.00 0.00 C ATOM 150 CD GLU B 10 -7.563 -0.549 -7.433 1.00 0.00 C ATOM 151 OE1 GLU B 10 -7.835 0.663 -7.316 1.00 0.00 O ATOM 152 OE2 GLU B 10 -7.337 -1.085 -8.538 1.00 0.00 O ATOM 0 H GLU B 10 -5.364 -2.628 -6.947 1.00 0.00 H new ATOM 0 HA GLU B 10 -5.131 0.175 -6.671 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -6.087 -1.826 -4.600 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -6.530 -0.135 -4.728 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -7.386 -2.448 -6.465 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -8.384 -1.294 -5.604 1.00 0.00 H new ATOM 159 N TYR B 11 -3.216 -1.673 -4.748 1.00 0.00 N ATOM 160 CA TYR B 11 -2.071 -1.646 -3.849 1.00 0.00 C ATOM 161 C TYR B 11 -0.850 -1.111 -4.578 1.00 0.00 C ATOM 162 O TYR B 11 -0.231 -0.144 -4.141 1.00 0.00 O ATOM 163 CB TYR B 11 -1.790 -3.051 -3.305 1.00 0.00 C ATOM 164 CG TYR B 11 -0.634 -3.112 -2.330 1.00 0.00 C ATOM 165 CD1 TYR B 11 -0.772 -2.639 -1.033 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.592 -3.645 -2.706 1.00 0.00 C ATOM 167 CE1 TYR B 11 0.279 -2.693 -0.138 1.00 0.00 C ATOM 168 CE2 TYR B 11 1.648 -3.703 -1.816 1.00 0.00 C ATOM 169 CZ TYR B 11 1.486 -3.225 -0.534 1.00 0.00 C ATOM 170 OH TYR B 11 2.533 -3.278 0.355 1.00 0.00 O ATOM 0 H TYR B 11 -3.508 -2.609 -5.028 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.298 -0.987 -3.011 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.688 -3.425 -2.813 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.583 -3.719 -4.141 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -1.717 -2.222 -0.718 1.00 0.00 H new ATOM 0 HD2 TYR B 11 0.722 -4.020 -3.710 1.00 0.00 H new ATOM 0 HE1 TYR B 11 0.155 -2.320 0.868 1.00 0.00 H new ATOM 0 HE2 TYR B 11 2.595 -4.121 -2.124 1.00 0.00 H new ATOM 0 HH TYR B 11 3.312 -3.682 -0.081 1.00 0.00 H new ATOM 180 N ILE B 12 -0.537 -1.736 -5.705 1.00 0.00 N ATOM 181 CA ILE B 12 0.608 -1.355 -6.522 1.00 0.00 C ATOM 182 C ILE B 12 0.573 0.133 -6.866 1.00 0.00 C ATOM 183 O ILE B 12 1.573 0.835 -6.715 1.00 0.00 O ATOM 184 CB ILE B 12 0.644 -2.181 -7.826 1.00 0.00 C ATOM 185 CG1 ILE B 12 0.768 -3.672 -7.509 1.00 0.00 C ATOM 186 CG2 ILE B 12 1.791 -1.735 -8.721 1.00 0.00 C ATOM 187 CD1 ILE B 12 0.402 -4.563 -8.675 1.00 0.00 C ATOM 0 H ILE B 12 -1.070 -2.522 -6.079 1.00 0.00 H new ATOM 0 HA ILE B 12 1.507 -1.558 -5.939 1.00 0.00 H new ATOM 0 HB ILE B 12 -0.291 -2.012 -8.360 1.00 0.00 H new ATOM 0 HG12 ILE B 12 1.792 -3.888 -7.203 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.125 -3.911 -6.662 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.794 -2.332 -9.633 1.00 0.00 H new ATOM 0 HG22 ILE B 12 1.665 -0.683 -8.977 1.00 0.00 H new ATOM 0 HG23 ILE B 12 2.736 -1.870 -8.195 1.00 0.00 H new ATOM 0 HD11 ILE B 12 0.512 -5.607 -8.383 1.00 0.00 H new ATOM 0 HD12 ILE B 12 -0.631 -4.374 -8.967 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.061 -4.350 -9.516 1.00 0.00 H new ATOM 199 N ARG B 13 -0.591 0.604 -7.302 1.00 0.00 N ATOM 200 CA ARG B 13 -0.776 2.003 -7.680 1.00 0.00 C ATOM 201 C ARG B 13 -0.471 2.941 -6.515 1.00 0.00 C ATOM 202 O ARG B 13 0.233 3.937 -6.676 1.00 0.00 O ATOM 203 CB ARG B 13 -2.210 2.223 -8.157 1.00 0.00 C ATOM 204 CG ARG B 13 -2.371 3.383 -9.124 1.00 0.00 C ATOM 205 CD ARG B 13 -3.813 3.514 -9.590 1.00 0.00 C ATOM 206 NE ARG B 13 -4.351 2.239 -10.072 1.00 0.00 N ATOM 207 CZ ARG B 13 -5.384 1.601 -9.512 1.00 0.00 C ATOM 208 NH1 ARG B 13 -6.005 2.121 -8.460 1.00 0.00 N ATOM 209 NH2 ARG B 13 -5.799 0.443 -10.009 1.00 0.00 N ATOM 0 H ARG B 13 -1.429 0.031 -7.403 1.00 0.00 H new ATOM 0 HA ARG B 13 -0.079 2.229 -8.487 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -2.566 1.311 -8.637 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.847 2.396 -7.290 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -2.056 4.308 -8.642 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -1.720 3.235 -9.985 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -4.428 3.880 -8.768 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -3.871 4.256 -10.386 1.00 0.00 H new ATOM 0 HE ARG B 13 -3.910 1.811 -10.886 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -5.695 3.013 -8.074 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -6.792 1.629 -8.038 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -5.330 0.038 -10.819 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -6.587 -0.043 -9.581 1.00 0.00 H new ATOM 223 N THR B 14 -1.004 2.614 -5.348 1.00 0.00 N ATOM 224 CA THR B 14 -0.794 3.427 -4.160 1.00 0.00 C ATOM 225 C THR B 14 0.667 3.373 -3.710 1.00 0.00 C ATOM 226 O THR B 14 1.246 4.392 -3.320 1.00 0.00 O ATOM 227 CB THR B 14 -1.712 2.964 -3.011 1.00 0.00 C ATOM 228 OG1 THR B 14 -3.062 2.860 -3.484 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.658 3.933 -1.839 1.00 0.00 C ATOM 0 H THR B 14 -1.586 1.790 -5.198 1.00 0.00 H new ATOM 0 HA THR B 14 -1.042 4.457 -4.417 1.00 0.00 H new ATOM 0 HB THR B 14 -1.362 1.990 -2.668 1.00 0.00 H new ATOM 0 HG1 THR B 14 -3.187 1.995 -3.928 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.315 3.580 -1.044 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.636 3.994 -1.464 1.00 0.00 H new ATOM 0 HG23 THR B 14 -1.984 4.920 -2.168 1.00 0.00 H new ATOM 237 N VAL B 15 1.263 2.189 -3.795 1.00 0.00 N ATOM 238 CA VAL B 15 2.648 1.995 -3.388 1.00 0.00 C ATOM 239 C VAL B 15 3.606 2.809 -4.252 1.00 0.00 C ATOM 240 O VAL B 15 4.342 3.643 -3.737 1.00 0.00 O ATOM 241 CB VAL B 15 3.050 0.503 -3.433 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.550 0.329 -3.240 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.291 -0.277 -2.375 1.00 0.00 C ATOM 0 H VAL B 15 0.806 1.347 -4.144 1.00 0.00 H new ATOM 0 HA VAL B 15 2.722 2.346 -2.359 1.00 0.00 H new ATOM 0 HB VAL B 15 2.790 0.114 -4.417 1.00 0.00 H new ATOM 0 HG11 VAL B 15 4.801 -0.731 -3.277 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.082 0.856 -4.032 1.00 0.00 H new ATOM 0 HG13 VAL B 15 4.842 0.738 -2.273 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.583 -1.326 -2.417 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.524 0.125 -1.389 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.220 -0.191 -2.558 1.00 0.00 H new ATOM 253 N ILE B 16 3.568 2.594 -5.566 1.00 0.00 N ATOM 254 CA ILE B 16 4.465 3.303 -6.480 1.00 0.00 C ATOM 255 C ILE B 16 4.308 4.819 -6.368 1.00 0.00 C ATOM 256 O ILE B 16 5.295 5.558 -6.431 1.00 0.00 O ATOM 257 CB ILE B 16 4.265 2.865 -7.951 1.00 0.00 C ATOM 258 CG1 ILE B 16 2.820 3.100 -8.405 1.00 0.00 C ATOM 259 CG2 ILE B 16 4.652 1.401 -8.120 1.00 0.00 C ATOM 260 CD1 ILE B 16 2.554 2.699 -9.842 1.00 0.00 C ATOM 0 H ILE B 16 2.931 1.940 -6.020 1.00 0.00 H new ATOM 0 HA ILE B 16 5.477 3.034 -6.177 1.00 0.00 H new ATOM 0 HB ILE B 16 4.914 3.473 -8.581 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.149 2.541 -7.752 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.578 4.156 -8.282 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.507 1.104 -9.159 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.699 1.268 -7.847 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.027 0.783 -7.475 1.00 0.00 H new ATOM 0 HD11 ILE B 16 1.510 2.896 -10.087 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.198 3.276 -10.506 1.00 0.00 H new ATOM 0 HD13 ILE B 16 2.762 1.636 -9.968 1.00 0.00 H new ATOM 272 N TYR B 17 3.076 5.277 -6.172 1.00 0.00 N ATOM 273 CA TYR B 17 2.804 6.701 -6.050 1.00 0.00 C ATOM 274 C TYR B 17 3.503 7.281 -4.825 1.00 0.00 C ATOM 275 O TYR B 17 4.274 8.237 -4.932 1.00 0.00 O ATOM 276 CB TYR B 17 1.296 6.955 -5.963 1.00 0.00 C ATOM 277 CG TYR B 17 0.927 8.422 -5.948 1.00 0.00 C ATOM 278 CD1 TYR B 17 0.903 9.163 -7.123 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.607 9.068 -4.759 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.572 10.504 -7.115 1.00 0.00 C ATOM 281 CE2 TYR B 17 0.273 10.409 -4.743 1.00 0.00 C ATOM 282 CZ TYR B 17 0.257 11.122 -5.923 1.00 0.00 C ATOM 283 OH TYR B 17 -0.072 12.458 -5.911 1.00 0.00 O ATOM 0 H TYR B 17 2.252 4.681 -6.095 1.00 0.00 H new ATOM 0 HA TYR B 17 3.193 7.197 -6.940 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.806 6.475 -6.810 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.908 6.483 -5.061 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.147 8.682 -8.059 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.620 8.513 -3.833 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.560 11.066 -8.037 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.026 10.896 -3.811 1.00 0.00 H new ATOM 0 HH TYR B 17 -0.268 12.738 -4.993 1.00 0.00 H new ATOM 293 N ILE B 18 3.248 6.687 -3.667 1.00 0.00 N ATOM 294 CA ILE B 18 3.842 7.154 -2.422 1.00 0.00 C ATOM 295 C ILE B 18 5.348 6.895 -2.397 1.00 0.00 C ATOM 296 O ILE B 18 6.116 7.722 -1.904 1.00 0.00 O ATOM 297 CB ILE B 18 3.163 6.498 -1.198 1.00 0.00 C ATOM 298 CG1 ILE B 18 1.724 7.009 -1.073 1.00 0.00 C ATOM 299 CG2 ILE B 18 3.945 6.779 0.082 1.00 0.00 C ATOM 300 CD1 ILE B 18 0.949 6.384 0.064 1.00 0.00 C ATOM 0 H ILE B 18 2.633 5.880 -3.564 1.00 0.00 H new ATOM 0 HA ILE B 18 3.679 8.230 -2.367 1.00 0.00 H new ATOM 0 HB ILE B 18 3.149 5.418 -1.345 1.00 0.00 H new ATOM 0 HG12 ILE B 18 1.743 8.090 -0.935 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.198 6.816 -2.008 1.00 0.00 H new ATOM 0 HG21 ILE B 18 3.444 6.305 0.926 1.00 0.00 H new ATOM 0 HG22 ILE B 18 4.954 6.378 -0.013 1.00 0.00 H new ATOM 0 HG23 ILE B 18 3.997 7.855 0.248 1.00 0.00 H new ATOM 0 HD11 ILE B 18 -0.060 6.797 0.087 1.00 0.00 H new ATOM 0 HD12 ILE B 18 0.896 5.305 -0.081 1.00 0.00 H new ATOM 0 HD13 ILE B 18 1.450 6.599 1.008 1.00 0.00 H new ATOM 312 N CYS B 19 5.766 5.765 -2.956 1.00 0.00 N ATOM 313 CA CYS B 19 7.181 5.403 -2.999 1.00 0.00 C ATOM 314 C CYS B 19 8.002 6.468 -3.714 1.00 0.00 C ATOM 315 O CYS B 19 9.164 6.685 -3.386 1.00 0.00 O ATOM 316 CB CYS B 19 7.379 4.047 -3.682 1.00 0.00 C ATOM 317 SG CYS B 19 7.201 2.610 -2.572 1.00 0.00 S ATOM 0 H CYS B 19 5.144 5.081 -3.387 1.00 0.00 H new ATOM 0 HA CYS B 19 7.530 5.332 -1.969 1.00 0.00 H new ATOM 0 HB2 CYS B 19 6.658 3.955 -4.494 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.371 4.022 -4.132 1.00 0.00 H new ATOM 322 N ALA B 20 7.402 7.137 -4.686 1.00 0.00 N ATOM 323 CA ALA B 20 8.102 8.181 -5.413 1.00 0.00 C ATOM 324 C ALA B 20 7.887 9.542 -4.760 1.00 0.00 C ATOM 325 O ALA B 20 8.849 10.247 -4.449 1.00 0.00 O ATOM 326 CB ALA B 20 7.655 8.209 -6.866 1.00 0.00 C ATOM 0 H ALA B 20 6.441 6.977 -4.987 1.00 0.00 H new ATOM 0 HA ALA B 20 9.168 7.958 -5.382 1.00 0.00 H new ATOM 0 HB1 ALA B 20 8.190 8.997 -7.396 1.00 0.00 H new ATOM 0 HB2 ALA B 20 7.871 7.247 -7.332 1.00 0.00 H new ATOM 0 HB3 ALA B 20 6.583 8.402 -6.913 1.00 0.00 H new ATOM 332 N SER B 21 6.628 9.882 -4.514 1.00 0.00 N ATOM 333 CA SER B 21 6.261 11.169 -3.919 1.00 0.00 C ATOM 334 C SER B 21 6.975 11.437 -2.588 1.00 0.00 C ATOM 335 O SER B 21 7.070 12.583 -2.156 1.00 0.00 O ATOM 336 CB SER B 21 4.749 11.229 -3.721 1.00 0.00 C ATOM 337 OG SER B 21 4.066 10.928 -4.928 1.00 0.00 O ATOM 0 H SER B 21 5.832 9.278 -4.719 1.00 0.00 H new ATOM 0 HA SER B 21 6.583 11.947 -4.611 1.00 0.00 H new ATOM 0 HB2 SER B 21 4.452 10.523 -2.945 1.00 0.00 H new ATOM 0 HB3 SER B 21 4.463 12.222 -3.375 1.00 0.00 H new ATOM 0 HG SER B 21 3.837 9.975 -4.945 1.00 0.00 H new ATOM 343 N SER B 22 7.482 10.388 -1.945 1.00 0.00 N ATOM 344 CA SER B 22 8.185 10.544 -0.677 1.00 0.00 C ATOM 345 C SER B 22 9.503 11.297 -0.862 1.00 0.00 C ATOM 346 O SER B 22 10.026 11.884 0.083 1.00 0.00 O ATOM 347 CB SER B 22 8.442 9.178 -0.039 1.00 0.00 C ATOM 348 OG SER B 22 8.556 8.166 -1.026 1.00 0.00 O ATOM 0 H SER B 22 7.419 9.427 -2.280 1.00 0.00 H new ATOM 0 HA SER B 22 7.551 11.132 -0.013 1.00 0.00 H new ATOM 0 HB2 SER B 22 9.356 9.216 0.554 1.00 0.00 H new ATOM 0 HB3 SER B 22 7.629 8.934 0.644 1.00 0.00 H new ATOM 0 HG SER B 22 7.665 7.825 -1.250 1.00 0.00 H new ATOM 354 N ARG B 23 10.043 11.276 -2.078 1.00 0.00 N ATOM 355 CA ARG B 23 11.293 11.974 -2.352 1.00 0.00 C ATOM 356 C ARG B 23 11.079 13.110 -3.343 1.00 0.00 C ATOM 357 O ARG B 23 11.955 13.952 -3.533 1.00 0.00 O ATOM 358 CB ARG B 23 12.368 11.010 -2.866 1.00 0.00 C ATOM 359 CG ARG B 23 11.996 10.263 -4.133 1.00 0.00 C ATOM 360 CD ARG B 23 12.260 8.772 -3.987 1.00 0.00 C ATOM 361 NE ARG B 23 11.442 8.170 -2.931 1.00 0.00 N ATOM 362 CZ ARG B 23 11.912 7.379 -1.963 1.00 0.00 C ATOM 363 NH1 ARG B 23 13.209 7.091 -1.896 1.00 0.00 N ATOM 364 NH2 ARG B 23 11.075 6.878 -1.060 1.00 0.00 N ATOM 0 H ARG B 23 9.640 10.790 -2.879 1.00 0.00 H new ATOM 0 HA ARG B 23 11.643 12.400 -1.412 1.00 0.00 H new ATOM 0 HB2 ARG B 23 13.284 11.572 -3.048 1.00 0.00 H new ATOM 0 HB3 ARG B 23 12.589 10.284 -2.084 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.943 10.428 -4.361 1.00 0.00 H new ATOM 0 HG3 ARG B 23 12.569 10.657 -4.972 1.00 0.00 H new ATOM 0 HD2 ARG B 23 12.054 8.273 -4.934 1.00 0.00 H new ATOM 0 HD3 ARG B 23 13.315 8.611 -3.765 1.00 0.00 H new ATOM 0 HE ARG B 23 10.442 8.369 -2.935 1.00 0.00 H new ATOM 0 HH11 ARG B 23 13.853 7.475 -2.587 1.00 0.00 H new ATOM 0 HH12 ARG B 23 13.559 6.486 -1.153 1.00 0.00 H new ATOM 0 HH21 ARG B 23 10.080 7.098 -1.109 1.00 0.00 H new ATOM 0 HH22 ARG B 23 11.427 6.273 -0.318 1.00 0.00 H new ATOM 378 N TRP B 24 9.914 13.134 -3.974 1.00 0.00 N ATOM 379 CA TRP B 24 9.600 14.182 -4.934 1.00 0.00 C ATOM 380 C TRP B 24 8.674 15.214 -4.303 1.00 0.00 C ATOM 381 O TRP B 24 7.498 15.306 -4.650 1.00 0.00 O ATOM 382 CB TRP B 24 8.955 13.597 -6.194 1.00 0.00 C ATOM 383 CG TRP B 24 9.738 12.479 -6.821 1.00 0.00 C ATOM 384 CD1 TRP B 24 9.251 11.266 -7.196 1.00 0.00 C ATOM 385 CD2 TRP B 24 11.135 12.466 -7.143 1.00 0.00 C ATOM 386 NE1 TRP B 24 10.254 10.496 -7.734 1.00 0.00 N ATOM 387 CE2 TRP B 24 11.419 11.212 -7.714 1.00 0.00 C ATOM 388 CE3 TRP B 24 12.170 13.391 -7.006 1.00 0.00 C ATOM 389 CZ2 TRP B 24 12.695 10.861 -8.146 1.00 0.00 C ATOM 390 CZ3 TRP B 24 13.436 13.043 -7.434 1.00 0.00 C ATOM 391 CH2 TRP B 24 13.690 11.787 -7.999 1.00 0.00 C ATOM 0 H TRP B 24 9.175 12.444 -3.840 1.00 0.00 H new ATOM 0 HA TRP B 24 10.532 14.669 -5.222 1.00 0.00 H new ATOM 0 HB2 TRP B 24 7.959 13.233 -5.943 1.00 0.00 H new ATOM 0 HB3 TRP B 24 8.828 14.393 -6.927 1.00 0.00 H new ATOM 0 HD1 TRP B 24 8.223 10.953 -7.087 1.00 0.00 H new ATOM 0 HE1 TRP B 24 10.147 9.546 -8.090 1.00 0.00 H new ATOM 0 HE3 TRP B 24 11.984 14.363 -6.573 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 12.892 9.892 -8.581 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 14.244 13.752 -7.331 1.00 0.00 H new ATOM 0 HH2 TRP B 24 14.691 11.545 -8.325 1.00 0.00 H new HETATM 402 N NH2 B 25 9.207 15.988 -3.370 1.00 0.00 N TER 405 NH2 B 25 HETATM 406 N PCA A 1 -2.381 -13.060 4.128 1.00 0.00 N HETATM 407 CA PCA A 1 -1.229 -13.916 3.876 1.00 0.00 C HETATM 408 CB PCA A 1 -1.742 -14.898 2.828 1.00 0.00 C HETATM 409 CG PCA A 1 -3.191 -14.526 2.560 1.00 0.00 C HETATM 410 CD PCA A 1 -3.482 -13.317 3.429 1.00 0.00 C HETATM 411 OE PCA A 1 -4.546 -12.698 3.458 1.00 0.00 O HETATM 412 C PCA A 1 -0.040 -13.108 3.372 1.00 0.00 C HETATM 413 O PCA A 1 0.943 -12.914 4.084 1.00 0.00 O HETATM 0 H2 PCA A 1 -3.175 -13.638 4.470 1.00 0.00 H new HETATM 0 HA PCA A 1 -0.862 -14.418 4.771 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -1.150 -14.835 1.915 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -1.665 -15.924 3.187 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -3.346 -14.295 1.506 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -3.858 -15.353 2.806 1.00 0.00 H new ATOM 420 N ASP A 2 -0.149 -12.635 2.144 1.00 0.00 N ATOM 421 CA ASP A 2 0.900 -11.830 1.534 1.00 0.00 C ATOM 422 C ASP A 2 0.660 -10.356 1.859 1.00 0.00 C ATOM 423 O ASP A 2 -0.460 -9.977 2.179 1.00 0.00 O ATOM 424 CB ASP A 2 0.954 -12.091 0.020 1.00 0.00 C ATOM 425 CG ASP A 2 1.318 -10.867 -0.795 1.00 0.00 C ATOM 426 OD1 ASP A 2 2.488 -10.443 -0.766 1.00 0.00 O ATOM 427 OD2 ASP A 2 0.421 -10.318 -1.457 1.00 0.00 O ATOM 0 H ASP A 2 -0.958 -12.794 1.544 1.00 0.00 H new ATOM 0 HA ASP A 2 1.872 -12.109 1.942 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.681 -12.878 -0.179 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.016 -12.462 -0.311 1.00 0.00 H new ATOM 432 N LEU A 3 1.701 -9.532 1.788 1.00 0.00 N ATOM 433 CA LEU A 3 1.585 -8.109 2.111 1.00 0.00 C ATOM 434 C LEU A 3 0.516 -7.418 1.260 1.00 0.00 C ATOM 435 O LEU A 3 -0.253 -6.596 1.761 1.00 0.00 O ATOM 436 CB LEU A 3 2.935 -7.410 1.930 1.00 0.00 C ATOM 437 CG LEU A 3 2.999 -5.969 2.449 1.00 0.00 C ATOM 438 CD1 LEU A 3 2.687 -5.916 3.938 1.00 0.00 C ATOM 439 CD2 LEU A 3 4.365 -5.363 2.172 1.00 0.00 C ATOM 0 H LEU A 3 2.638 -9.824 1.509 1.00 0.00 H new ATOM 0 HA LEU A 3 1.278 -8.034 3.154 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.701 -7.996 2.438 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.186 -7.409 0.869 1.00 0.00 H new ATOM 0 HG LEU A 3 2.246 -5.384 1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.738 -4.884 4.284 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.685 -6.308 4.114 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.414 -6.518 4.484 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.392 -4.340 2.547 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.133 -5.953 2.672 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.551 -5.361 1.098 1.00 0.00 H new ATOM 451 N GLN A 4 0.462 -7.763 -0.017 1.00 0.00 N ATOM 452 CA GLN A 4 -0.515 -7.175 -0.926 1.00 0.00 C ATOM 453 C GLN A 4 -1.861 -7.867 -0.752 1.00 0.00 C ATOM 454 O GLN A 4 -2.911 -7.227 -0.702 1.00 0.00 O ATOM 455 CB GLN A 4 -0.044 -7.318 -2.376 1.00 0.00 C ATOM 456 CG GLN A 4 1.457 -7.143 -2.550 1.00 0.00 C ATOM 457 CD GLN A 4 1.994 -7.902 -3.745 1.00 0.00 C ATOM 458 OE1 GLN A 4 2.072 -7.370 -4.852 1.00 0.00 O ATOM 459 NE2 GLN A 4 2.363 -9.156 -3.530 1.00 0.00 N ATOM 0 H GLN A 4 1.083 -8.447 -0.449 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.620 -6.115 -0.693 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.332 -8.302 -2.747 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -0.561 -6.581 -2.991 1.00 0.00 H new ATOM 0 HG2 GLN A 4 1.685 -6.083 -2.664 1.00 0.00 H new ATOM 0 HG3 GLN A 4 1.966 -7.484 -1.648 1.00 0.00 H new ATOM 0 HE21 GLN A 4 2.282 -9.559 -2.596 1.00 0.00 H new ATOM 0 HE22 GLN A 4 2.728 -9.719 -4.298 1.00 0.00 H new ATOM 468 N THR A 5 -1.801 -9.183 -0.652 1.00 0.00 N ATOM 469 CA THR A 5 -2.975 -10.022 -0.483 1.00 0.00 C ATOM 470 C THR A 5 -3.741 -9.683 0.801 1.00 0.00 C ATOM 471 O THR A 5 -4.960 -9.498 0.777 1.00 0.00 O ATOM 472 CB THR A 5 -2.560 -11.508 -0.470 1.00 0.00 C ATOM 473 OG1 THR A 5 -1.833 -11.812 -1.668 1.00 0.00 O ATOM 474 CG2 THR A 5 -3.775 -12.419 -0.368 1.00 0.00 C ATOM 0 H THR A 5 -0.926 -9.706 -0.686 1.00 0.00 H new ATOM 0 HA THR A 5 -3.641 -9.832 -1.325 1.00 0.00 H new ATOM 0 HB THR A 5 -1.930 -11.679 0.403 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.032 -11.249 -1.717 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.450 -13.459 -0.361 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.316 -12.202 0.553 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.430 -12.249 -1.223 1.00 0.00 H new ATOM 482 N LEU A 6 -3.019 -9.568 1.910 1.00 0.00 N ATOM 483 CA LEU A 6 -3.630 -9.263 3.199 1.00 0.00 C ATOM 484 C LEU A 6 -4.217 -7.856 3.210 1.00 0.00 C ATOM 485 O LEU A 6 -5.058 -7.536 4.044 1.00 0.00 O ATOM 486 CB LEU A 6 -2.613 -9.415 4.332 1.00 0.00 C ATOM 487 CG LEU A 6 -3.193 -9.310 5.741 1.00 0.00 C ATOM 488 CD1 LEU A 6 -3.680 -10.666 6.227 1.00 0.00 C ATOM 489 CD2 LEU A 6 -2.164 -8.731 6.700 1.00 0.00 C ATOM 0 H LEU A 6 -2.006 -9.682 1.942 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.440 -9.975 3.357 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.120 -10.382 4.230 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.844 -8.651 4.214 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.049 -8.636 5.709 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.089 -10.567 7.233 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.454 -11.037 5.555 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.846 -11.368 6.242 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.595 -8.664 7.699 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.287 -9.377 6.726 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.872 -7.736 6.363 1.00 0.00 H new ATOM 501 N CYS A 7 -3.784 -7.018 2.278 1.00 0.00 N ATOM 502 CA CYS A 7 -4.300 -5.660 2.197 1.00 0.00 C ATOM 503 C CYS A 7 -5.752 -5.683 1.721 1.00 0.00 C ATOM 504 O CYS A 7 -6.495 -4.721 1.894 1.00 0.00 O ATOM 505 CB CYS A 7 -3.444 -4.797 1.266 1.00 0.00 C ATOM 506 SG CYS A 7 -3.925 -3.039 1.250 1.00 0.00 S ATOM 0 H CYS A 7 -3.084 -7.252 1.574 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.258 -5.217 3.192 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.400 -4.876 1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.513 -5.193 0.253 1.00 0.00 H new ATOM 511 N CYS A 8 -6.151 -6.802 1.134 1.00 0.00 N ATOM 512 CA CYS A 8 -7.510 -6.967 0.650 1.00 0.00 C ATOM 513 C CYS A 8 -8.376 -7.596 1.743 1.00 0.00 C ATOM 514 O CYS A 8 -9.582 -7.360 1.813 1.00 0.00 O ATOM 515 CB CYS A 8 -7.512 -7.838 -0.612 1.00 0.00 C ATOM 516 SG CYS A 8 -8.917 -7.545 -1.739 1.00 0.00 S ATOM 0 H CYS A 8 -5.549 -7.611 0.982 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.925 -5.992 0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.584 -7.665 -1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.516 -8.886 -0.313 1.00 0.00 H new ATOM 521 N THR A 9 -7.742 -8.375 2.615 1.00 0.00 N ATOM 522 CA THR A 9 -8.441 -9.044 3.702 1.00 0.00 C ATOM 523 C THR A 9 -8.445 -8.188 4.971 1.00 0.00 C ATOM 524 O THR A 9 -9.469 -7.599 5.332 1.00 0.00 O ATOM 525 CB THR A 9 -7.792 -10.410 4.004 1.00 0.00 C ATOM 526 OG1 THR A 9 -6.365 -10.303 3.917 1.00 0.00 O ATOM 527 CG2 THR A 9 -8.275 -11.469 3.028 1.00 0.00 C ATOM 0 H THR A 9 -6.739 -8.558 2.587 1.00 0.00 H new ATOM 0 HA THR A 9 -9.472 -9.197 3.383 1.00 0.00 H new ATOM 0 HB THR A 9 -8.080 -10.705 5.013 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.980 -11.189 3.753 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.802 -12.423 3.263 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.357 -11.571 3.108 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.012 -11.174 2.012 1.00 0.00 H new ATOM 535 N ASP A 10 -7.292 -8.119 5.631 1.00 0.00 N ATOM 536 CA ASP A 10 -7.133 -7.341 6.861 1.00 0.00 C ATOM 537 C ASP A 10 -7.037 -5.856 6.542 1.00 0.00 C ATOM 538 O ASP A 10 -7.513 -5.004 7.294 1.00 0.00 O ATOM 539 CB ASP A 10 -5.867 -7.781 7.602 1.00 0.00 C ATOM 540 CG ASP A 10 -5.563 -6.921 8.817 1.00 0.00 C ATOM 541 OD1 ASP A 10 -6.454 -6.746 9.669 1.00 0.00 O ATOM 542 OD2 ASP A 10 -4.420 -6.418 8.914 1.00 0.00 O ATOM 0 H ASP A 10 -6.443 -8.598 5.331 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.004 -7.516 7.492 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.979 -8.819 7.917 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.020 -7.745 6.917 1.00 0.00 H new ATOM 547 N GLY A 11 -6.426 -5.558 5.410 1.00 0.00 N ATOM 548 CA GLY A 11 -6.267 -4.186 4.996 1.00 0.00 C ATOM 549 C GLY A 11 -4.912 -3.644 5.383 1.00 0.00 C ATOM 550 O GLY A 11 -4.520 -3.706 6.549 1.00 0.00 O ATOM 0 H GLY A 11 -6.035 -6.247 4.767 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.394 -4.114 3.916 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.047 -3.575 5.450 1.00 0.00 H new ATOM 554 N CYS A 12 -4.189 -3.114 4.418 1.00 0.00 N ATOM 555 CA CYS A 12 -2.874 -2.571 4.687 1.00 0.00 C ATOM 556 C CYS A 12 -2.975 -1.075 4.921 1.00 0.00 C ATOM 557 O CYS A 12 -3.781 -0.387 4.291 1.00 0.00 O ATOM 558 CB CYS A 12 -1.906 -2.880 3.540 1.00 0.00 C ATOM 559 SG CYS A 12 -2.301 -2.051 1.964 1.00 0.00 S ATOM 0 H CYS A 12 -4.488 -3.048 3.445 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.478 -3.043 5.587 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.900 -2.591 3.844 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.892 -3.957 3.375 1.00 0.00 H new ATOM 564 N SER A 13 -2.186 -0.584 5.850 1.00 0.00 N ATOM 565 CA SER A 13 -2.186 0.825 6.173 1.00 0.00 C ATOM 566 C SER A 13 -1.171 1.571 5.319 1.00 0.00 C ATOM 567 O SER A 13 -0.297 0.959 4.689 1.00 0.00 O ATOM 568 CB SER A 13 -1.868 1.009 7.656 1.00 0.00 C ATOM 569 OG SER A 13 -1.803 -0.244 8.318 1.00 0.00 O ATOM 0 H SER A 13 -1.532 -1.143 6.398 1.00 0.00 H new ATOM 0 HA SER A 13 -3.174 1.236 5.963 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.919 1.533 7.766 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.632 1.632 8.122 1.00 0.00 H new ATOM 0 HG SER A 13 -0.880 -0.419 8.597 1.00 0.00 H new ATOM 575 N MET A 14 -1.283 2.892 5.303 1.00 0.00 N ATOM 576 CA MET A 14 -0.363 3.720 4.547 1.00 0.00 C ATOM 577 C MET A 14 1.013 3.549 5.148 1.00 0.00 C ATOM 578 O MET A 14 2.019 3.495 4.446 1.00 0.00 O ATOM 579 CB MET A 14 -0.797 5.189 4.600 1.00 0.00 C ATOM 580 CG MET A 14 -0.164 6.068 3.530 1.00 0.00 C ATOM 581 SD MET A 14 1.522 6.578 3.928 1.00 0.00 S ATOM 582 CE MET A 14 1.264 7.488 5.450 1.00 0.00 C ATOM 0 H MET A 14 -2.003 3.410 5.806 1.00 0.00 H new ATOM 0 HA MET A 14 -0.355 3.419 3.500 1.00 0.00 H new ATOM 0 HB2 MET A 14 -1.881 5.239 4.500 1.00 0.00 H new ATOM 0 HB3 MET A 14 -0.548 5.594 5.581 1.00 0.00 H new ATOM 0 HG2 MET A 14 -0.159 5.528 2.583 1.00 0.00 H new ATOM 0 HG3 MET A 14 -0.780 6.956 3.388 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.039 8.248 5.555 1.00 0.00 H new ATOM 0 HE2 MET A 14 0.286 7.968 5.425 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.311 6.802 6.296 1.00 0.00 H new ATOM 592 N THR A 15 1.020 3.432 6.463 1.00 0.00 N ATOM 593 CA THR A 15 2.237 3.236 7.231 1.00 0.00 C ATOM 594 C THR A 15 2.966 1.960 6.792 1.00 0.00 C ATOM 595 O THR A 15 4.194 1.936 6.696 1.00 0.00 O ATOM 596 CB THR A 15 1.910 3.158 8.735 1.00 0.00 C ATOM 597 OG1 THR A 15 0.959 4.181 9.074 1.00 0.00 O ATOM 598 CG2 THR A 15 3.165 3.331 9.577 1.00 0.00 C ATOM 0 H THR A 15 0.175 3.471 7.033 1.00 0.00 H new ATOM 0 HA THR A 15 2.892 4.088 7.048 1.00 0.00 H new ATOM 0 HB THR A 15 1.489 2.175 8.944 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.064 3.787 9.139 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.905 3.272 10.634 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.878 2.543 9.334 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.613 4.302 9.367 1.00 0.00 H new ATOM 606 N ASP A 16 2.199 0.910 6.505 1.00 0.00 N ATOM 607 CA ASP A 16 2.765 -0.367 6.075 1.00 0.00 C ATOM 608 C ASP A 16 3.506 -0.212 4.754 1.00 0.00 C ATOM 609 O ASP A 16 4.677 -0.574 4.637 1.00 0.00 O ATOM 610 CB ASP A 16 1.680 -1.444 5.883 1.00 0.00 C ATOM 611 CG ASP A 16 0.668 -1.534 7.012 1.00 0.00 C ATOM 612 OD1 ASP A 16 0.808 -0.815 8.018 1.00 0.00 O ATOM 613 OD2 ASP A 16 -0.299 -2.317 6.878 1.00 0.00 O ATOM 0 H ASP A 16 1.181 0.919 6.563 1.00 0.00 H new ATOM 0 HA ASP A 16 3.449 -0.680 6.864 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.149 -1.243 4.952 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.165 -2.413 5.770 1.00 0.00 H new ATOM 618 N LEU A 17 2.818 0.341 3.762 1.00 0.00 N ATOM 619 CA LEU A 17 3.404 0.505 2.434 1.00 0.00 C ATOM 620 C LEU A 17 4.488 1.586 2.393 1.00 0.00 C ATOM 621 O LEU A 17 5.458 1.452 1.651 1.00 0.00 O ATOM 622 CB LEU A 17 2.314 0.783 1.392 1.00 0.00 C ATOM 623 CG LEU A 17 1.409 1.983 1.672 1.00 0.00 C ATOM 624 CD1 LEU A 17 1.887 3.200 0.902 1.00 0.00 C ATOM 625 CD2 LEU A 17 -0.033 1.655 1.312 1.00 0.00 C ATOM 0 H LEU A 17 1.861 0.682 3.849 1.00 0.00 H new ATOM 0 HA LEU A 17 3.895 -0.436 2.188 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.794 0.933 0.425 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.689 -0.105 1.303 1.00 0.00 H new ATOM 0 HG LEU A 17 1.455 2.211 2.737 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.231 4.045 1.113 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.905 3.446 1.205 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.869 2.985 -0.166 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.665 2.519 1.517 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.095 1.403 0.253 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.373 0.808 1.907 1.00 0.00 H new ATOM 637 N SER A 18 4.346 2.645 3.186 1.00 0.00 N ATOM 638 CA SER A 18 5.348 3.711 3.195 1.00 0.00 C ATOM 639 C SER A 18 6.667 3.194 3.761 1.00 0.00 C ATOM 640 O SER A 18 7.743 3.638 3.359 1.00 0.00 O ATOM 641 CB SER A 18 4.860 4.923 3.992 1.00 0.00 C ATOM 642 OG SER A 18 4.302 4.532 5.230 1.00 0.00 O ATOM 0 H SER A 18 3.561 2.789 3.821 1.00 0.00 H new ATOM 0 HA SER A 18 5.510 4.031 2.166 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.692 5.606 4.165 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.116 5.468 3.411 1.00 0.00 H new ATOM 0 HG SER A 18 3.328 4.469 5.145 1.00 0.00 H new ATOM 648 N ALA A 19 6.576 2.241 4.687 1.00 0.00 N ATOM 649 CA ALA A 19 7.761 1.639 5.285 1.00 0.00 C ATOM 650 C ALA A 19 8.477 0.779 4.251 1.00 0.00 C ATOM 651 O ALA A 19 9.686 0.562 4.325 1.00 0.00 O ATOM 652 CB ALA A 19 7.383 0.810 6.504 1.00 0.00 C ATOM 0 H ALA A 19 5.693 1.871 5.038 1.00 0.00 H new ATOM 0 HA ALA A 19 8.434 2.431 5.613 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.281 0.369 6.937 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.900 1.449 7.243 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.696 0.017 6.206 1.00 0.00 H new ATOM 658 N LEU A 20 7.707 0.299 3.282 1.00 0.00 N ATOM 659 CA LEU A 20 8.236 -0.520 2.203 1.00 0.00 C ATOM 660 C LEU A 20 8.825 0.383 1.125 1.00 0.00 C ATOM 661 O LEU A 20 9.610 -0.049 0.281 1.00 0.00 O ATOM 662 CB LEU A 20 7.119 -1.385 1.610 1.00 0.00 C ATOM 663 CG LEU A 20 7.582 -2.543 0.726 1.00 0.00 C ATOM 664 CD1 LEU A 20 7.983 -3.733 1.581 1.00 0.00 C ATOM 665 CD2 LEU A 20 6.487 -2.932 -0.256 1.00 0.00 C ATOM 0 H LEU A 20 6.703 0.467 3.224 1.00 0.00 H new ATOM 0 HA LEU A 20 9.017 -1.173 2.592 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.524 -1.791 2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.460 -0.745 1.024 1.00 0.00 H new ATOM 0 HG LEU A 20 8.453 -2.220 0.157 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.310 -4.550 0.937 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.798 -3.446 2.245 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.129 -4.059 2.175 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.833 -3.758 -0.878 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.598 -3.239 0.294 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.245 -2.078 -0.889 1.00 0.00 H new ATOM 677 N CYS A 21 8.447 1.652 1.187 1.00 0.00 N ATOM 678 CA CYS A 21 8.900 2.657 0.237 1.00 0.00 C ATOM 679 C CYS A 21 10.263 3.227 0.639 1.00 0.00 C ATOM 680 O CYS A 21 10.490 4.439 0.577 1.00 0.00 O ATOM 681 CB CYS A 21 7.862 3.779 0.154 1.00 0.00 C ATOM 682 SG CYS A 21 6.406 3.380 -0.868 1.00 0.00 S ATOM 0 H CYS A 21 7.815 2.014 1.901 1.00 0.00 H new ATOM 0 HA CYS A 21 9.012 2.187 -0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.528 4.024 1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.340 4.672 -0.249 1.00 0.00 H new HETATM 687 N NH2 A 22 11.176 2.353 1.037 1.00 0.00 N TER 690 NH2 A 22