USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 307 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 SER OG : rot -124:sc= 0.355 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0.353 USER MOD Single : A 4 GLN : amide:sc= 0.515 K(o=0.51,f=-0.2) USER MOD Single : A 5 THR OG1 : rot 64:sc= 0.783 USER MOD Single : A 9 THR OG1 : rot -75:sc= -2.29! USER MOD Single : A 14 MET CE :methyl 159:sc= -0.179 (180deg=-0.661) USER MOD Single : A 18 SER OG : rot 83:sc= 1.31 USER MOD Single : B 11 TYR OH : rot 30:sc= -0.89 USER MOD Single : B 14 THR OG1 : rot 74:sc= 1.26 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 92:sc= 1.21 USER MOD Single : B 22 SER OG : rot 72:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL B 4 -7.490 -0.246 4.450 1.00 0.00 N ATOM 50 CA VAL B 4 -8.046 -0.010 3.128 1.00 0.00 C ATOM 51 C VAL B 4 -7.923 -1.271 2.292 1.00 0.00 C ATOM 52 O VAL B 4 -6.956 -2.021 2.419 1.00 0.00 O ATOM 53 CB VAL B 4 -7.373 1.179 2.402 1.00 0.00 C ATOM 54 CG1 VAL B 4 -7.713 2.489 3.096 1.00 0.00 C ATOM 55 CG2 VAL B 4 -5.865 0.994 2.322 1.00 0.00 C ATOM 0 HA VAL B 4 -9.096 0.252 3.257 1.00 0.00 H new ATOM 0 HB VAL B 4 -7.761 1.213 1.384 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -7.231 3.314 2.572 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -8.793 2.635 3.088 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -7.359 2.458 4.126 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -5.421 1.846 1.807 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -5.453 0.924 3.329 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -5.639 0.080 1.773 1.00 0.00 H new ATOM 65 N ARG B 5 -8.912 -1.512 1.450 1.00 0.00 N ATOM 66 CA ARG B 5 -8.924 -2.705 0.624 1.00 0.00 C ATOM 67 C ARG B 5 -8.312 -2.444 -0.745 1.00 0.00 C ATOM 68 O ARG B 5 -9.004 -2.070 -1.690 1.00 0.00 O ATOM 69 CB ARG B 5 -10.350 -3.241 0.487 1.00 0.00 C ATOM 70 CG ARG B 5 -10.734 -4.223 1.584 1.00 0.00 C ATOM 71 CD ARG B 5 -10.856 -3.549 2.942 1.00 0.00 C ATOM 72 NE ARG B 5 -10.704 -4.505 4.040 1.00 0.00 N ATOM 73 CZ ARG B 5 -10.562 -4.159 5.321 1.00 0.00 C ATOM 74 NH1 ARG B 5 -10.596 -2.881 5.679 1.00 0.00 N ATOM 75 NH2 ARG B 5 -10.385 -5.093 6.243 1.00 0.00 N ATOM 0 H ARG B 5 -9.716 -0.898 1.321 1.00 0.00 H new ATOM 0 HA ARG B 5 -8.311 -3.460 1.117 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -11.048 -2.404 0.499 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -10.455 -3.730 -0.481 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -11.682 -4.697 1.329 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -9.986 -5.014 1.639 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -10.098 -2.771 3.031 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -11.827 -3.059 3.019 1.00 0.00 H new ATOM 0 HE ARG B 5 -10.707 -5.499 3.811 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -10.731 -2.157 4.973 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -10.487 -2.623 6.660 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -10.357 -6.076 5.974 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -10.276 -4.829 7.222 1.00 0.00 H new ATOM 89 N LEU B 6 -7.005 -2.630 -0.831 1.00 0.00 N ATOM 90 CA LEU B 6 -6.281 -2.438 -2.077 1.00 0.00 C ATOM 91 C LEU B 6 -5.841 -3.788 -2.627 1.00 0.00 C ATOM 92 O LEU B 6 -4.865 -4.371 -2.162 1.00 0.00 O ATOM 93 CB LEU B 6 -5.064 -1.541 -1.861 1.00 0.00 C ATOM 94 CG LEU B 6 -5.357 -0.167 -1.255 1.00 0.00 C ATOM 95 CD1 LEU B 6 -4.062 0.522 -0.857 1.00 0.00 C ATOM 96 CD2 LEU B 6 -6.140 0.696 -2.233 1.00 0.00 C ATOM 0 H LEU B 6 -6.420 -2.916 -0.046 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.943 -1.953 -2.794 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.361 -2.063 -1.212 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.566 -1.397 -2.820 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.965 -0.308 -0.361 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -4.286 1.498 -0.427 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.538 -0.087 -0.120 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -3.432 0.649 -1.737 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -6.338 1.669 -1.782 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.559 0.830 -3.146 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -7.085 0.208 -2.473 1.00 0.00 H new ATOM 108 N CYS B 7 -6.557 -4.277 -3.620 1.00 0.00 N ATOM 109 CA CYS B 7 -6.256 -5.577 -4.202 1.00 0.00 C ATOM 110 C CYS B 7 -5.211 -5.487 -5.312 1.00 0.00 C ATOM 111 O CYS B 7 -5.463 -4.904 -6.367 1.00 0.00 O ATOM 112 CB CYS B 7 -7.533 -6.223 -4.735 1.00 0.00 C ATOM 113 SG CYS B 7 -8.601 -6.896 -3.424 1.00 0.00 S ATOM 0 H CYS B 7 -7.351 -3.797 -4.043 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.836 -6.197 -3.410 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -8.094 -5.484 -5.307 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -7.266 -7.025 -5.424 1.00 0.00 H new ATOM 118 N GLY B 8 -4.038 -6.065 -5.045 1.00 0.00 N ATOM 119 CA GLY B 8 -2.943 -6.095 -6.010 1.00 0.00 C ATOM 120 C GLY B 8 -2.604 -4.749 -6.610 1.00 0.00 C ATOM 121 O GLY B 8 -1.946 -3.930 -5.971 1.00 0.00 O ATOM 0 H GLY B 8 -3.824 -6.522 -4.159 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.055 -6.496 -5.521 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.202 -6.783 -6.815 1.00 0.00 H new ATOM 125 N LEU B 9 -3.067 -4.533 -7.840 1.00 0.00 N ATOM 126 CA LEU B 9 -2.815 -3.299 -8.580 1.00 0.00 C ATOM 127 C LEU B 9 -3.084 -2.063 -7.732 1.00 0.00 C ATOM 128 O LEU B 9 -2.277 -1.139 -7.707 1.00 0.00 O ATOM 129 CB LEU B 9 -3.680 -3.260 -9.843 1.00 0.00 C ATOM 130 CG LEU B 9 -3.460 -2.045 -10.748 1.00 0.00 C ATOM 131 CD1 LEU B 9 -2.077 -2.088 -11.380 1.00 0.00 C ATOM 132 CD2 LEU B 9 -4.537 -1.980 -11.821 1.00 0.00 C ATOM 0 H LEU B 9 -3.630 -5.212 -8.353 1.00 0.00 H new ATOM 0 HA LEU B 9 -1.760 -3.290 -8.855 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.489 -4.163 -10.422 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -4.729 -3.287 -9.547 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.527 -1.145 -10.137 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -1.942 -1.215 -12.019 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.319 -2.085 -10.597 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.978 -2.994 -11.978 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -4.366 -1.111 -12.456 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -4.501 -2.885 -12.428 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -5.516 -1.898 -11.349 1.00 0.00 H new ATOM 144 N GLU B 10 -4.201 -2.065 -7.020 1.00 0.00 N ATOM 145 CA GLU B 10 -4.576 -0.935 -6.181 1.00 0.00 C ATOM 146 C GLU B 10 -3.524 -0.664 -5.111 1.00 0.00 C ATOM 147 O GLU B 10 -3.191 0.490 -4.832 1.00 0.00 O ATOM 148 CB GLU B 10 -5.946 -1.184 -5.557 1.00 0.00 C ATOM 149 CG GLU B 10 -7.046 -1.324 -6.596 1.00 0.00 C ATOM 150 CD GLU B 10 -7.008 -0.207 -7.621 1.00 0.00 C ATOM 151 OE1 GLU B 10 -6.167 -0.263 -8.547 1.00 0.00 O ATOM 152 OE2 GLU B 10 -7.796 0.747 -7.491 1.00 0.00 O ATOM 0 H GLU B 10 -4.866 -2.839 -7.006 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.634 -0.044 -6.807 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.906 -2.090 -4.952 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -6.189 -0.362 -4.884 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -6.946 -2.284 -7.103 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -8.016 -1.326 -6.099 1.00 0.00 H new ATOM 159 N TYR B 11 -2.986 -1.725 -4.527 1.00 0.00 N ATOM 160 CA TYR B 11 -1.956 -1.582 -3.511 1.00 0.00 C ATOM 161 C TYR B 11 -0.676 -1.090 -4.167 1.00 0.00 C ATOM 162 O TYR B 11 -0.026 -0.166 -3.679 1.00 0.00 O ATOM 163 CB TYR B 11 -1.707 -2.913 -2.796 1.00 0.00 C ATOM 164 CG TYR B 11 -0.646 -2.833 -1.720 1.00 0.00 C ATOM 165 CD1 TYR B 11 -0.832 -2.042 -0.595 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.540 -3.548 -1.830 1.00 0.00 C ATOM 167 CE1 TYR B 11 0.133 -1.964 0.389 1.00 0.00 C ATOM 168 CE2 TYR B 11 1.509 -3.476 -0.848 1.00 0.00 C ATOM 169 CZ TYR B 11 1.301 -2.683 0.259 1.00 0.00 C ATOM 170 OH TYR B 11 2.265 -2.604 1.236 1.00 0.00 O ATOM 0 H TYR B 11 -3.244 -2.689 -4.738 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.289 -0.859 -2.766 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.640 -3.256 -2.350 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.411 -3.661 -3.531 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -1.747 -1.478 -0.488 1.00 0.00 H new ATOM 0 HD2 TYR B 11 0.707 -4.170 -2.697 1.00 0.00 H new ATOM 0 HE1 TYR B 11 -0.027 -1.342 1.257 1.00 0.00 H new ATOM 0 HE2 TYR B 11 2.425 -4.039 -0.948 1.00 0.00 H new ATOM 0 HH TYR B 11 1.840 -2.433 2.102 1.00 0.00 H new ATOM 180 N ILE B 12 -0.348 -1.703 -5.296 1.00 0.00 N ATOM 181 CA ILE B 12 0.841 -1.356 -6.060 1.00 0.00 C ATOM 182 C ILE B 12 0.826 0.122 -6.449 1.00 0.00 C ATOM 183 O ILE B 12 1.813 0.832 -6.254 1.00 0.00 O ATOM 184 CB ILE B 12 0.943 -2.225 -7.333 1.00 0.00 C ATOM 185 CG1 ILE B 12 1.112 -3.698 -6.960 1.00 0.00 C ATOM 186 CG2 ILE B 12 2.095 -1.768 -8.216 1.00 0.00 C ATOM 187 CD1 ILE B 12 0.781 -4.643 -8.094 1.00 0.00 C ATOM 0 H ILE B 12 -0.900 -2.456 -5.708 1.00 0.00 H new ATOM 0 HA ILE B 12 1.709 -1.545 -5.428 1.00 0.00 H new ATOM 0 HB ILE B 12 0.017 -2.109 -7.896 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.140 -3.870 -6.641 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.472 -3.926 -6.108 1.00 0.00 H new ATOM 0 HG21 ILE B 12 2.144 -2.397 -9.105 1.00 0.00 H new ATOM 0 HG22 ILE B 12 1.937 -0.731 -8.513 1.00 0.00 H new ATOM 0 HG23 ILE B 12 3.031 -1.848 -7.663 1.00 0.00 H new ATOM 0 HD11 ILE B 12 0.922 -5.672 -7.763 1.00 0.00 H new ATOM 0 HD12 ILE B 12 -0.256 -4.498 -8.398 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.438 -4.441 -8.940 1.00 0.00 H new ATOM 199 N ARG B 13 -0.310 0.580 -6.974 1.00 0.00 N ATOM 200 CA ARG B 13 -0.465 1.971 -7.395 1.00 0.00 C ATOM 201 C ARG B 13 -0.260 2.925 -6.224 1.00 0.00 C ATOM 202 O ARG B 13 0.343 3.986 -6.376 1.00 0.00 O ATOM 203 CB ARG B 13 -1.848 2.201 -8.013 1.00 0.00 C ATOM 204 CG ARG B 13 -2.099 1.393 -9.278 1.00 0.00 C ATOM 205 CD ARG B 13 -3.323 1.888 -10.037 1.00 0.00 C ATOM 206 NE ARG B 13 -4.549 1.845 -9.234 1.00 0.00 N ATOM 207 CZ ARG B 13 -5.175 2.930 -8.767 1.00 0.00 C ATOM 208 NH1 ARG B 13 -4.650 4.139 -8.953 1.00 0.00 N ATOM 209 NH2 ARG B 13 -6.321 2.809 -8.113 1.00 0.00 N ATOM 0 H ARG B 13 -1.140 0.005 -7.118 1.00 0.00 H new ATOM 0 HA ARG B 13 0.298 2.173 -8.147 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -2.611 1.950 -7.276 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -1.962 3.261 -8.242 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -1.223 1.451 -9.925 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -2.234 0.343 -9.017 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -3.148 2.911 -10.370 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -3.459 1.281 -10.932 1.00 0.00 H new ATOM 0 HE ARG B 13 -4.949 0.932 -9.019 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -3.767 4.240 -9.453 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -5.131 4.964 -8.595 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -6.728 1.886 -7.964 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -6.796 3.639 -7.758 1.00 0.00 H new ATOM 223 N THR B 14 -0.759 2.541 -5.059 1.00 0.00 N ATOM 224 CA THR B 14 -0.626 3.362 -3.866 1.00 0.00 C ATOM 225 C THR B 14 0.827 3.396 -3.386 1.00 0.00 C ATOM 226 O THR B 14 1.344 4.451 -3.008 1.00 0.00 O ATOM 227 CB THR B 14 -1.540 2.844 -2.739 1.00 0.00 C ATOM 228 OG1 THR B 14 -2.875 2.677 -3.238 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.556 3.806 -1.559 1.00 0.00 C ATOM 0 H THR B 14 -1.260 1.665 -4.915 1.00 0.00 H new ATOM 0 HA THR B 14 -0.931 4.376 -4.125 1.00 0.00 H new ATOM 0 HB THR B 14 -1.149 1.886 -2.397 1.00 0.00 H new ATOM 0 HG1 THR B 14 -2.912 1.886 -3.815 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.209 3.414 -0.779 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.546 3.915 -1.165 1.00 0.00 H new ATOM 0 HG23 THR B 14 -1.925 4.778 -1.887 1.00 0.00 H new ATOM 237 N VAL B 15 1.486 2.242 -3.429 1.00 0.00 N ATOM 238 CA VAL B 15 2.875 2.135 -2.999 1.00 0.00 C ATOM 239 C VAL B 15 3.792 2.966 -3.889 1.00 0.00 C ATOM 240 O VAL B 15 4.518 3.829 -3.400 1.00 0.00 O ATOM 241 CB VAL B 15 3.362 0.667 -2.996 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.852 0.586 -2.692 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.575 -0.154 -1.989 1.00 0.00 C ATOM 0 H VAL B 15 1.079 1.367 -3.758 1.00 0.00 H new ATOM 0 HA VAL B 15 2.917 2.519 -1.980 1.00 0.00 H new ATOM 0 HB VAL B 15 3.194 0.256 -3.991 1.00 0.00 H new ATOM 0 HG11 VAL B 15 5.168 -0.457 -2.696 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.409 1.137 -3.450 1.00 0.00 H new ATOM 0 HG13 VAL B 15 5.047 1.020 -1.712 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.932 -1.184 -2.001 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.711 0.265 -0.992 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.517 -0.133 -2.250 1.00 0.00 H new ATOM 253 N ILE B 16 3.734 2.729 -5.197 1.00 0.00 N ATOM 254 CA ILE B 16 4.585 3.452 -6.140 1.00 0.00 C ATOM 255 C ILE B 16 4.333 4.957 -6.078 1.00 0.00 C ATOM 256 O ILE B 16 5.250 5.752 -6.281 1.00 0.00 O ATOM 257 CB ILE B 16 4.408 2.951 -7.593 1.00 0.00 C ATOM 258 CG1 ILE B 16 2.959 3.124 -8.062 1.00 0.00 C ATOM 259 CG2 ILE B 16 4.840 1.495 -7.701 1.00 0.00 C ATOM 260 CD1 ILE B 16 2.715 2.660 -9.483 1.00 0.00 C ATOM 0 H ILE B 16 3.110 2.046 -5.627 1.00 0.00 H new ATOM 0 HA ILE B 16 5.613 3.253 -5.838 1.00 0.00 H new ATOM 0 HB ILE B 16 5.042 3.553 -8.244 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.302 2.570 -7.391 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.684 4.176 -7.981 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.711 1.152 -8.728 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.888 1.405 -7.417 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.230 0.884 -7.036 1.00 0.00 H new ATOM 0 HD11 ILE B 16 1.667 2.815 -9.741 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.345 3.231 -10.165 1.00 0.00 H new ATOM 0 HD13 ILE B 16 2.957 1.600 -9.566 1.00 0.00 H new ATOM 272 N TYR B 17 3.097 5.342 -5.776 1.00 0.00 N ATOM 273 CA TYR B 17 2.740 6.750 -5.679 1.00 0.00 C ATOM 274 C TYR B 17 3.488 7.411 -4.526 1.00 0.00 C ATOM 275 O TYR B 17 4.190 8.406 -4.716 1.00 0.00 O ATOM 276 CB TYR B 17 1.229 6.906 -5.485 1.00 0.00 C ATOM 277 CG TYR B 17 0.750 8.341 -5.540 1.00 0.00 C ATOM 278 CD1 TYR B 17 0.602 8.996 -6.756 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.447 9.039 -4.377 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.165 10.306 -6.812 1.00 0.00 C ATOM 281 CE2 TYR B 17 0.010 10.349 -4.425 1.00 0.00 C ATOM 282 CZ TYR B 17 -0.129 10.978 -5.644 1.00 0.00 C ATOM 283 OH TYR B 17 -0.564 12.282 -5.696 1.00 0.00 O ATOM 0 H TYR B 17 2.327 4.698 -5.595 1.00 0.00 H new ATOM 0 HA TYR B 17 3.026 7.242 -6.609 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.712 6.331 -6.253 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.949 6.476 -4.523 1.00 0.00 H new ATOM 0 HD1 TYR B 17 0.832 8.473 -7.673 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.555 8.550 -3.420 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.054 10.801 -7.766 1.00 0.00 H new ATOM 0 HE2 TYR B 17 -0.222 10.878 -3.512 1.00 0.00 H new ATOM 0 HH TYR B 17 -0.728 12.609 -4.787 1.00 0.00 H new ATOM 293 N ILE B 18 3.351 6.843 -3.333 1.00 0.00 N ATOM 294 CA ILE B 18 4.012 7.383 -2.153 1.00 0.00 C ATOM 295 C ILE B 18 5.527 7.217 -2.255 1.00 0.00 C ATOM 296 O ILE B 18 6.282 8.130 -1.915 1.00 0.00 O ATOM 297 CB ILE B 18 3.484 6.725 -0.857 1.00 0.00 C ATOM 298 CG1 ILE B 18 2.013 7.110 -0.643 1.00 0.00 C ATOM 299 CG2 ILE B 18 4.330 7.131 0.346 1.00 0.00 C ATOM 300 CD1 ILE B 18 1.455 6.703 0.705 1.00 0.00 C ATOM 0 H ILE B 18 2.789 6.010 -3.159 1.00 0.00 H new ATOM 0 HA ILE B 18 3.781 8.447 -2.107 1.00 0.00 H new ATOM 0 HB ILE B 18 3.555 5.642 -0.960 1.00 0.00 H new ATOM 0 HG12 ILE B 18 1.912 8.189 -0.755 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.411 6.650 -1.427 1.00 0.00 H new ATOM 0 HG21 ILE B 18 3.937 6.655 1.244 1.00 0.00 H new ATOM 0 HG22 ILE B 18 5.361 6.815 0.189 1.00 0.00 H new ATOM 0 HG23 ILE B 18 4.297 8.214 0.465 1.00 0.00 H new ATOM 0 HD11 ILE B 18 0.412 7.012 0.775 1.00 0.00 H new ATOM 0 HD12 ILE B 18 1.521 5.621 0.814 1.00 0.00 H new ATOM 0 HD13 ILE B 18 2.030 7.184 1.497 1.00 0.00 H new ATOM 312 N CYS B 19 5.963 6.063 -2.748 1.00 0.00 N ATOM 313 CA CYS B 19 7.386 5.782 -2.908 1.00 0.00 C ATOM 314 C CYS B 19 8.050 6.840 -3.788 1.00 0.00 C ATOM 315 O CYS B 19 9.131 7.336 -3.470 1.00 0.00 O ATOM 316 CB CYS B 19 7.598 4.391 -3.516 1.00 0.00 C ATOM 317 SG CYS B 19 7.710 3.030 -2.303 1.00 0.00 S ATOM 0 H CYS B 19 5.349 5.304 -3.045 1.00 0.00 H new ATOM 0 HA CYS B 19 7.846 5.808 -1.920 1.00 0.00 H new ATOM 0 HB2 CYS B 19 6.777 4.181 -4.201 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.512 4.405 -4.109 1.00 0.00 H new ATOM 322 N ALA B 20 7.391 7.200 -4.887 1.00 0.00 N ATOM 323 CA ALA B 20 7.928 8.203 -5.794 1.00 0.00 C ATOM 324 C ALA B 20 7.846 9.593 -5.179 1.00 0.00 C ATOM 325 O ALA B 20 8.794 10.365 -5.262 1.00 0.00 O ATOM 326 CB ALA B 20 7.204 8.179 -7.131 1.00 0.00 C ATOM 0 H ALA B 20 6.490 6.813 -5.167 1.00 0.00 H new ATOM 0 HA ALA B 20 8.977 7.960 -5.967 1.00 0.00 H new ATOM 0 HB1 ALA B 20 7.627 8.939 -7.788 1.00 0.00 H new ATOM 0 HB2 ALA B 20 7.320 7.197 -7.590 1.00 0.00 H new ATOM 0 HB3 ALA B 20 6.145 8.383 -6.975 1.00 0.00 H new ATOM 332 N SER B 21 6.721 9.900 -4.547 1.00 0.00 N ATOM 333 CA SER B 21 6.526 11.206 -3.923 1.00 0.00 C ATOM 334 C SER B 21 7.601 11.487 -2.874 1.00 0.00 C ATOM 335 O SER B 21 8.092 12.609 -2.765 1.00 0.00 O ATOM 336 CB SER B 21 5.141 11.288 -3.289 1.00 0.00 C ATOM 337 OG SER B 21 4.126 11.046 -4.250 1.00 0.00 O ATOM 0 H SER B 21 5.929 9.264 -4.452 1.00 0.00 H new ATOM 0 HA SER B 21 6.608 11.964 -4.702 1.00 0.00 H new ATOM 0 HB2 SER B 21 5.063 10.560 -2.482 1.00 0.00 H new ATOM 0 HB3 SER B 21 4.998 12.273 -2.845 1.00 0.00 H new ATOM 0 HG SER B 21 3.901 10.092 -4.255 1.00 0.00 H new ATOM 343 N SER B 22 7.976 10.460 -2.119 1.00 0.00 N ATOM 344 CA SER B 22 9.000 10.599 -1.089 1.00 0.00 C ATOM 345 C SER B 22 10.385 10.717 -1.725 1.00 0.00 C ATOM 346 O SER B 22 11.358 11.098 -1.076 1.00 0.00 O ATOM 347 CB SER B 22 8.949 9.400 -0.140 1.00 0.00 C ATOM 348 OG SER B 22 7.615 9.137 0.270 1.00 0.00 O ATOM 0 H SER B 22 7.586 9.521 -2.201 1.00 0.00 H new ATOM 0 HA SER B 22 8.806 11.508 -0.520 1.00 0.00 H new ATOM 0 HB2 SER B 22 9.362 8.521 -0.635 1.00 0.00 H new ATOM 0 HB3 SER B 22 9.571 9.595 0.734 1.00 0.00 H new ATOM 0 HG SER B 22 7.110 8.762 -0.481 1.00 0.00 H new ATOM 354 N ARG B 23 10.458 10.387 -3.006 1.00 0.00 N ATOM 355 CA ARG B 23 11.701 10.455 -3.753 1.00 0.00 C ATOM 356 C ARG B 23 11.834 11.812 -4.439 1.00 0.00 C ATOM 357 O ARG B 23 12.929 12.375 -4.516 1.00 0.00 O ATOM 358 CB ARG B 23 11.747 9.322 -4.790 1.00 0.00 C ATOM 359 CG ARG B 23 12.725 9.552 -5.936 1.00 0.00 C ATOM 360 CD ARG B 23 14.164 9.274 -5.518 1.00 0.00 C ATOM 361 NE ARG B 23 14.698 10.335 -4.662 1.00 0.00 N ATOM 362 CZ ARG B 23 15.742 10.195 -3.848 1.00 0.00 C ATOM 363 NH1 ARG B 23 16.393 9.037 -3.784 1.00 0.00 N ATOM 364 NH2 ARG B 23 16.132 11.218 -3.095 1.00 0.00 N ATOM 0 H ARG B 23 9.659 10.066 -3.553 1.00 0.00 H new ATOM 0 HA ARG B 23 12.537 10.336 -3.063 1.00 0.00 H new ATOM 0 HB2 ARG B 23 12.012 8.394 -4.284 1.00 0.00 H new ATOM 0 HB3 ARG B 23 10.748 9.185 -5.204 1.00 0.00 H new ATOM 0 HG2 ARG B 23 12.460 8.908 -6.775 1.00 0.00 H new ATOM 0 HG3 ARG B 23 12.640 10.581 -6.285 1.00 0.00 H new ATOM 0 HD2 ARG B 23 14.211 8.322 -4.989 1.00 0.00 H new ATOM 0 HD3 ARG B 23 14.788 9.176 -6.406 1.00 0.00 H new ATOM 0 HE ARG B 23 14.238 11.245 -4.691 1.00 0.00 H new ATOM 0 HH11 ARG B 23 16.093 8.251 -4.360 1.00 0.00 H new ATOM 0 HH12 ARG B 23 17.192 8.935 -3.159 1.00 0.00 H new ATOM 0 HH21 ARG B 23 15.632 12.106 -3.142 1.00 0.00 H new ATOM 0 HH22 ARG B 23 16.931 11.115 -2.470 1.00 0.00 H new ATOM 378 N TRP B 24 10.718 12.329 -4.932 1.00 0.00 N ATOM 379 CA TRP B 24 10.711 13.610 -5.622 1.00 0.00 C ATOM 380 C TRP B 24 10.690 14.765 -4.626 1.00 0.00 C ATOM 381 O TRP B 24 11.437 15.731 -4.765 1.00 0.00 O ATOM 382 CB TRP B 24 9.509 13.701 -6.568 1.00 0.00 C ATOM 383 CG TRP B 24 9.505 12.647 -7.640 1.00 0.00 C ATOM 384 CD1 TRP B 24 8.532 11.719 -7.870 1.00 0.00 C ATOM 385 CD2 TRP B 24 10.521 12.412 -8.623 1.00 0.00 C ATOM 386 NE1 TRP B 24 8.878 10.924 -8.936 1.00 0.00 N ATOM 387 CE2 TRP B 24 10.094 11.331 -9.416 1.00 0.00 C ATOM 388 CE3 TRP B 24 11.747 13.013 -8.910 1.00 0.00 C ATOM 389 CZ2 TRP B 24 10.851 10.839 -10.476 1.00 0.00 C ATOM 390 CZ3 TRP B 24 12.499 12.525 -9.962 1.00 0.00 C ATOM 391 CH2 TRP B 24 12.049 11.447 -10.735 1.00 0.00 C ATOM 0 H TRP B 24 9.804 11.880 -4.867 1.00 0.00 H new ATOM 0 HA TRP B 24 11.626 13.684 -6.210 1.00 0.00 H new ATOM 0 HB2 TRP B 24 8.592 13.618 -5.985 1.00 0.00 H new ATOM 0 HB3 TRP B 24 9.500 14.685 -7.037 1.00 0.00 H new ATOM 0 HD1 TRP B 24 7.621 11.623 -7.297 1.00 0.00 H new ATOM 0 HE1 TRP B 24 8.320 10.156 -9.309 1.00 0.00 H new ATOM 0 HE3 TRP B 24 12.102 13.845 -8.320 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 10.505 10.008 -11.072 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 13.450 12.983 -10.192 1.00 0.00 H new ATOM 0 HH2 TRP B 24 12.659 11.089 -11.551 1.00 0.00 H new ATOM 420 N ASP A 2 0.069 -12.686 1.698 1.00 0.00 N ATOM 421 CA ASP A 2 0.776 -11.647 0.961 1.00 0.00 C ATOM 422 C ASP A 2 0.221 -10.278 1.340 1.00 0.00 C ATOM 423 O ASP A 2 -0.938 -10.172 1.732 1.00 0.00 O ATOM 424 CB ASP A 2 0.676 -11.900 -0.552 1.00 0.00 C ATOM 425 CG ASP A 2 0.639 -10.628 -1.377 1.00 0.00 C ATOM 426 OD1 ASP A 2 1.671 -9.931 -1.471 1.00 0.00 O ATOM 427 OD2 ASP A 2 -0.431 -10.318 -1.928 1.00 0.00 O ATOM 0 HA ASP A 2 1.833 -11.670 1.227 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.526 -12.504 -0.868 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.222 -12.482 -0.756 1.00 0.00 H new ATOM 432 N LEU A 3 1.049 -9.242 1.239 1.00 0.00 N ATOM 433 CA LEU A 3 0.633 -7.888 1.595 1.00 0.00 C ATOM 434 C LEU A 3 -0.608 -7.468 0.818 1.00 0.00 C ATOM 435 O LEU A 3 -1.599 -7.052 1.411 1.00 0.00 O ATOM 436 CB LEU A 3 1.768 -6.888 1.355 1.00 0.00 C ATOM 437 CG LEU A 3 2.469 -6.386 2.622 1.00 0.00 C ATOM 438 CD1 LEU A 3 3.610 -5.447 2.266 1.00 0.00 C ATOM 439 CD2 LEU A 3 1.478 -5.687 3.544 1.00 0.00 C ATOM 0 H LEU A 3 2.013 -9.314 0.913 1.00 0.00 H new ATOM 0 HA LEU A 3 0.387 -7.890 2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.511 -7.353 0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.368 -6.030 0.815 1.00 0.00 H new ATOM 0 HG LEU A 3 2.880 -7.248 3.147 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.095 -5.101 3.179 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.336 -5.974 1.647 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.219 -4.591 1.717 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.996 -5.338 4.437 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.036 -4.836 3.025 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.692 -6.386 3.830 1.00 0.00 H new ATOM 451 N GLN A 4 -0.562 -7.610 -0.502 1.00 0.00 N ATOM 452 CA GLN A 4 -1.692 -7.241 -1.352 1.00 0.00 C ATOM 453 C GLN A 4 -2.895 -8.106 -1.004 1.00 0.00 C ATOM 454 O GLN A 4 -4.025 -7.625 -0.908 1.00 0.00 O ATOM 455 CB GLN A 4 -1.337 -7.423 -2.828 1.00 0.00 C ATOM 456 CG GLN A 4 0.040 -6.902 -3.195 1.00 0.00 C ATOM 457 CD GLN A 4 0.628 -7.618 -4.391 1.00 0.00 C ATOM 458 OE1 GLN A 4 0.479 -7.174 -5.529 1.00 0.00 O ATOM 459 NE2 GLN A 4 1.288 -8.738 -4.143 1.00 0.00 N ATOM 0 H GLN A 4 0.244 -7.977 -1.008 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.932 -6.192 -1.179 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -1.393 -8.483 -3.078 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -2.083 -6.912 -3.437 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -0.023 -5.835 -3.409 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.708 -7.017 -2.342 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.387 -9.070 -3.184 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.697 -9.270 -4.911 1.00 0.00 H new ATOM 468 N THR A 5 -2.623 -9.385 -0.815 1.00 0.00 N ATOM 469 CA THR A 5 -3.634 -10.361 -0.454 1.00 0.00 C ATOM 470 C THR A 5 -4.314 -9.977 0.863 1.00 0.00 C ATOM 471 O THR A 5 -5.542 -10.037 0.989 1.00 0.00 O ATOM 472 CB THR A 5 -2.994 -11.762 -0.338 1.00 0.00 C ATOM 473 OG1 THR A 5 -2.402 -12.123 -1.593 1.00 0.00 O ATOM 474 CG2 THR A 5 -4.024 -12.809 0.058 1.00 0.00 C ATOM 0 H THR A 5 -1.686 -9.778 -0.909 1.00 0.00 H new ATOM 0 HA THR A 5 -4.394 -10.380 -1.236 1.00 0.00 H new ATOM 0 HB THR A 5 -2.230 -11.725 0.439 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.667 -11.508 -1.797 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.542 -13.784 0.131 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.458 -12.546 1.022 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.811 -12.849 -0.695 1.00 0.00 H new ATOM 482 N LEU A 6 -3.514 -9.556 1.835 1.00 0.00 N ATOM 483 CA LEU A 6 -4.038 -9.156 3.130 1.00 0.00 C ATOM 484 C LEU A 6 -4.705 -7.789 3.037 1.00 0.00 C ATOM 485 O LEU A 6 -5.545 -7.450 3.856 1.00 0.00 O ATOM 486 CB LEU A 6 -2.937 -9.124 4.187 1.00 0.00 C ATOM 487 CG LEU A 6 -3.248 -9.888 5.475 1.00 0.00 C ATOM 488 CD1 LEU A 6 -3.306 -11.385 5.212 1.00 0.00 C ATOM 489 CD2 LEU A 6 -2.211 -9.573 6.543 1.00 0.00 C ATOM 0 H LEU A 6 -2.500 -9.484 1.749 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.780 -9.896 3.429 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.026 -9.534 3.752 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.730 -8.085 4.441 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.225 -9.568 5.836 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.528 -11.909 6.141 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.086 -11.596 4.481 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.345 -11.724 4.825 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.447 -10.125 7.453 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.223 -9.865 6.188 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.220 -8.504 6.754 1.00 0.00 H new ATOM 501 N CYS A 7 -4.334 -7.006 2.035 1.00 0.00 N ATOM 502 CA CYS A 7 -4.924 -5.686 1.850 1.00 0.00 C ATOM 503 C CYS A 7 -6.414 -5.804 1.549 1.00 0.00 C ATOM 504 O CYS A 7 -7.195 -4.910 1.862 1.00 0.00 O ATOM 505 CB CYS A 7 -4.222 -4.930 0.725 1.00 0.00 C ATOM 506 SG CYS A 7 -2.604 -4.240 1.186 1.00 0.00 S ATOM 0 H CYS A 7 -3.631 -7.259 1.340 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.795 -5.126 2.776 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.089 -5.603 -0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.868 -4.119 0.389 1.00 0.00 H new ATOM 511 N CYS A 8 -6.804 -6.916 0.947 1.00 0.00 N ATOM 512 CA CYS A 8 -8.200 -7.148 0.618 1.00 0.00 C ATOM 513 C CYS A 8 -8.931 -7.780 1.804 1.00 0.00 C ATOM 514 O CYS A 8 -10.151 -7.673 1.924 1.00 0.00 O ATOM 515 CB CYS A 8 -8.308 -8.040 -0.620 1.00 0.00 C ATOM 516 SG CYS A 8 -7.270 -7.497 -2.014 1.00 0.00 S ATOM 0 H CYS A 8 -6.174 -7.671 0.677 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.672 -6.191 0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.030 -9.058 -0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.348 -8.070 -0.944 1.00 0.00 H new ATOM 521 N THR A 9 -8.174 -8.412 2.694 1.00 0.00 N ATOM 522 CA THR A 9 -8.744 -9.065 3.864 1.00 0.00 C ATOM 523 C THR A 9 -8.588 -8.194 5.112 1.00 0.00 C ATOM 524 O THR A 9 -9.554 -7.584 5.577 1.00 0.00 O ATOM 525 CB THR A 9 -8.075 -10.431 4.101 1.00 0.00 C ATOM 526 OG1 THR A 9 -6.701 -10.371 3.699 1.00 0.00 O ATOM 527 CG2 THR A 9 -8.780 -11.525 3.319 1.00 0.00 C ATOM 0 H THR A 9 -7.159 -8.485 2.626 1.00 0.00 H new ATOM 0 HA THR A 9 -9.807 -9.214 3.674 1.00 0.00 H new ATOM 0 HB THR A 9 -8.142 -10.665 5.164 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.646 -10.385 2.721 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.288 -12.480 3.504 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.821 -11.586 3.636 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.738 -11.296 2.254 1.00 0.00 H new ATOM 535 N ASP A 10 -7.365 -8.137 5.633 1.00 0.00 N ATOM 536 CA ASP A 10 -7.045 -7.341 6.820 1.00 0.00 C ATOM 537 C ASP A 10 -7.190 -5.856 6.518 1.00 0.00 C ATOM 538 O ASP A 10 -7.781 -5.101 7.291 1.00 0.00 O ATOM 539 CB ASP A 10 -5.606 -7.638 7.273 1.00 0.00 C ATOM 540 CG ASP A 10 -4.980 -6.507 8.081 1.00 0.00 C ATOM 541 OD1 ASP A 10 -5.386 -6.300 9.240 1.00 0.00 O ATOM 542 OD2 ASP A 10 -4.064 -5.833 7.556 1.00 0.00 O ATOM 0 H ASP A 10 -6.567 -8.640 5.246 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.739 -7.607 7.617 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.602 -8.548 7.873 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.989 -7.832 6.395 1.00 0.00 H new ATOM 547 N GLY A 11 -6.677 -5.458 5.366 1.00 0.00 N ATOM 548 CA GLY A 11 -6.729 -4.073 4.969 1.00 0.00 C ATOM 549 C GLY A 11 -5.497 -3.338 5.436 1.00 0.00 C ATOM 550 O GLY A 11 -5.382 -2.977 6.606 1.00 0.00 O ATOM 0 H GLY A 11 -6.222 -6.077 4.695 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.811 -4.003 3.884 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.619 -3.603 5.387 1.00 0.00 H new ATOM 554 N CYS A 12 -4.573 -3.115 4.525 1.00 0.00 N ATOM 555 CA CYS A 12 -3.330 -2.448 4.859 1.00 0.00 C ATOM 556 C CYS A 12 -3.541 -0.972 5.163 1.00 0.00 C ATOM 557 O CYS A 12 -4.525 -0.363 4.738 1.00 0.00 O ATOM 558 CB CYS A 12 -2.326 -2.610 3.721 1.00 0.00 C ATOM 559 SG CYS A 12 -3.067 -2.471 2.063 1.00 0.00 S ATOM 0 H CYS A 12 -4.659 -3.386 3.545 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.937 -2.917 5.761 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.547 -1.854 3.825 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.841 -3.582 3.812 1.00 0.00 H new ATOM 564 N SER A 13 -2.621 -0.425 5.931 1.00 0.00 N ATOM 565 CA SER A 13 -2.640 0.973 6.304 1.00 0.00 C ATOM 566 C SER A 13 -1.563 1.708 5.521 1.00 0.00 C ATOM 567 O SER A 13 -0.659 1.075 4.962 1.00 0.00 O ATOM 568 CB SER A 13 -2.393 1.102 7.816 1.00 0.00 C ATOM 569 OG SER A 13 -1.872 2.376 8.172 1.00 0.00 O ATOM 0 H SER A 13 -1.832 -0.944 6.317 1.00 0.00 H new ATOM 0 HA SER A 13 -3.610 1.412 6.072 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.328 0.932 8.350 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.698 0.326 8.136 1.00 0.00 H new ATOM 0 HG SER A 13 -1.025 2.261 8.651 1.00 0.00 H new ATOM 575 N MET A 14 -1.663 3.031 5.460 1.00 0.00 N ATOM 576 CA MET A 14 -0.669 3.836 4.770 1.00 0.00 C ATOM 577 C MET A 14 0.689 3.563 5.382 1.00 0.00 C ATOM 578 O MET A 14 1.708 3.525 4.698 1.00 0.00 O ATOM 579 CB MET A 14 -1.003 5.321 4.895 1.00 0.00 C ATOM 580 CG MET A 14 -0.174 6.213 3.985 1.00 0.00 C ATOM 581 SD MET A 14 -0.577 7.963 4.161 1.00 0.00 S ATOM 582 CE MET A 14 -0.141 8.245 5.876 1.00 0.00 C ATOM 0 H MET A 14 -2.423 3.566 5.881 1.00 0.00 H new ATOM 0 HA MET A 14 -0.663 3.574 3.712 1.00 0.00 H new ATOM 0 HB2 MET A 14 -2.059 5.467 4.668 1.00 0.00 H new ATOM 0 HB3 MET A 14 -0.853 5.632 5.929 1.00 0.00 H new ATOM 0 HG2 MET A 14 0.883 6.065 4.204 1.00 0.00 H new ATOM 0 HG3 MET A 14 -0.330 5.912 2.949 1.00 0.00 H new ATOM 0 HE1 MET A 14 0.026 9.310 6.039 1.00 0.00 H new ATOM 0 HE2 MET A 14 -0.952 7.903 6.519 1.00 0.00 H new ATOM 0 HE3 MET A 14 0.769 7.694 6.115 1.00 0.00 H new ATOM 592 N THR A 15 0.668 3.353 6.682 1.00 0.00 N ATOM 593 CA THR A 15 1.864 3.058 7.450 1.00 0.00 C ATOM 594 C THR A 15 2.529 1.769 6.961 1.00 0.00 C ATOM 595 O THR A 15 3.748 1.720 6.781 1.00 0.00 O ATOM 596 CB THR A 15 1.520 2.917 8.943 1.00 0.00 C ATOM 597 OG1 THR A 15 0.373 3.723 9.249 1.00 0.00 O ATOM 598 CG2 THR A 15 2.693 3.344 9.814 1.00 0.00 C ATOM 0 H THR A 15 -0.185 3.382 7.241 1.00 0.00 H new ATOM 0 HA THR A 15 2.559 3.886 7.312 1.00 0.00 H new ATOM 0 HB THR A 15 1.301 1.869 9.150 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.153 3.632 10.200 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.425 3.235 10.865 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.557 2.717 9.593 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.938 4.386 9.608 1.00 0.00 H new ATOM 606 N ASP A 16 1.714 0.740 6.728 1.00 0.00 N ATOM 607 CA ASP A 16 2.203 -0.558 6.264 1.00 0.00 C ATOM 608 C ASP A 16 2.966 -0.407 4.954 1.00 0.00 C ATOM 609 O ASP A 16 4.091 -0.889 4.819 1.00 0.00 O ATOM 610 CB ASP A 16 1.050 -1.560 6.057 1.00 0.00 C ATOM 611 CG ASP A 16 0.058 -1.615 7.211 1.00 0.00 C ATOM 612 OD1 ASP A 16 0.302 -0.978 8.251 1.00 0.00 O ATOM 613 OD2 ASP A 16 -0.991 -2.288 7.066 1.00 0.00 O ATOM 0 H ASP A 16 0.703 0.782 6.855 1.00 0.00 H new ATOM 0 HA ASP A 16 2.868 -0.943 7.038 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.515 -1.298 5.144 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.470 -2.554 5.906 1.00 0.00 H new ATOM 618 N LEU A 17 2.360 0.284 3.994 1.00 0.00 N ATOM 619 CA LEU A 17 2.996 0.481 2.696 1.00 0.00 C ATOM 620 C LEU A 17 4.158 1.468 2.789 1.00 0.00 C ATOM 621 O LEU A 17 5.083 1.416 1.984 1.00 0.00 O ATOM 622 CB LEU A 17 1.983 0.924 1.633 1.00 0.00 C ATOM 623 CG LEU A 17 1.015 2.032 2.041 1.00 0.00 C ATOM 624 CD1 LEU A 17 1.357 3.322 1.322 1.00 0.00 C ATOM 625 CD2 LEU A 17 -0.418 1.619 1.742 1.00 0.00 C ATOM 0 H LEU A 17 1.439 0.713 4.088 1.00 0.00 H new ATOM 0 HA LEU A 17 3.400 -0.483 2.386 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.534 1.258 0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.400 0.054 1.333 1.00 0.00 H new ATOM 0 HG LEU A 17 1.109 2.199 3.114 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.658 4.103 1.623 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.372 3.624 1.580 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.287 3.168 0.245 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.097 2.419 2.038 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.526 1.428 0.674 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.659 0.714 2.299 1.00 0.00 H new ATOM 637 N SER A 18 4.119 2.360 3.775 1.00 0.00 N ATOM 638 CA SER A 18 5.201 3.321 3.963 1.00 0.00 C ATOM 639 C SER A 18 6.460 2.588 4.407 1.00 0.00 C ATOM 640 O SER A 18 7.573 2.983 4.071 1.00 0.00 O ATOM 641 CB SER A 18 4.818 4.388 4.990 1.00 0.00 C ATOM 642 OG SER A 18 3.725 5.167 4.534 1.00 0.00 O ATOM 0 H SER A 18 3.358 2.437 4.450 1.00 0.00 H new ATOM 0 HA SER A 18 5.389 3.824 3.014 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.559 3.911 5.935 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.674 5.035 5.183 1.00 0.00 H new ATOM 0 HG SER A 18 2.887 4.695 4.720 1.00 0.00 H new ATOM 648 N ALA A 19 6.270 1.500 5.152 1.00 0.00 N ATOM 649 CA ALA A 19 7.385 0.689 5.619 1.00 0.00 C ATOM 650 C ALA A 19 8.011 -0.049 4.442 1.00 0.00 C ATOM 651 O ALA A 19 9.174 -0.447 4.482 1.00 0.00 O ATOM 652 CB ALA A 19 6.921 -0.293 6.685 1.00 0.00 C ATOM 0 H ALA A 19 5.353 1.163 5.443 1.00 0.00 H new ATOM 0 HA ALA A 19 8.136 1.340 6.066 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.768 -0.891 7.022 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.505 0.256 7.530 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.157 -0.949 6.268 1.00 0.00 H new ATOM 658 N LEU A 20 7.216 -0.222 3.394 1.00 0.00 N ATOM 659 CA LEU A 20 7.666 -0.885 2.181 1.00 0.00 C ATOM 660 C LEU A 20 8.357 0.131 1.277 1.00 0.00 C ATOM 661 O LEU A 20 9.155 -0.222 0.409 1.00 0.00 O ATOM 662 CB LEU A 20 6.473 -1.514 1.454 1.00 0.00 C ATOM 663 CG LEU A 20 6.825 -2.578 0.413 1.00 0.00 C ATOM 664 CD1 LEU A 20 7.242 -3.870 1.096 1.00 0.00 C ATOM 665 CD2 LEU A 20 5.646 -2.822 -0.517 1.00 0.00 C ATOM 0 H LEU A 20 6.246 0.092 3.362 1.00 0.00 H new ATOM 0 HA LEU A 20 8.371 -1.675 2.439 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.812 -1.961 2.196 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.910 -0.721 0.962 1.00 0.00 H new ATOM 0 HG LEU A 20 7.664 -2.217 -0.182 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.489 -4.617 0.342 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.114 -3.685 1.723 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.422 -4.236 1.714 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.913 -3.582 -1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.789 -3.164 0.064 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.390 -1.895 -1.030 1.00 0.00 H new ATOM 677 N CYS A 21 8.045 1.399 1.508 1.00 0.00 N ATOM 678 CA CYS A 21 8.616 2.495 0.741 1.00 0.00 C ATOM 679 C CYS A 21 9.927 2.961 1.367 1.00 0.00 C ATOM 680 O CYS A 21 10.055 4.109 1.792 1.00 0.00 O ATOM 681 CB CYS A 21 7.618 3.657 0.666 1.00 0.00 C ATOM 682 SG CYS A 21 6.498 3.591 -0.772 1.00 0.00 S ATOM 0 H CYS A 21 7.390 1.695 2.231 1.00 0.00 H new ATOM 0 HA CYS A 21 8.825 2.143 -0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.020 3.667 1.577 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.172 4.595 0.638 1.00 0.00 H new