USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 413 hydrogens (9 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 3 TYR OH : rot 38:sc= -0.134 USER MOD Set 1.2: B 19 GLN : amide:sc= -0.515! K(o=-0.65!,f=0.31) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.333 (180deg=-0.333) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0117 USER MOD Single : A 8 ASN : amide:sc= -0.0105 X(o=-0.011,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.607 K(o=-0.61,f=0.16) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.175 USER MOD Single : A 17 LYS NZ :NH3+ -117:sc= 1.26 (180deg=-0.133) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : B 1 ASP N :NH3+ -163:sc= 1.29 (180deg=0.536) USER MOD Single : B 2 SER OG : rot 180:sc= 0 USER MOD Single : B 4 MET CE :methyl 166:sc= -0.158 (180deg=-0.495) USER MOD Single : B 9 LYS NZ :NH3+ -170:sc=-0.00137 (180deg=-0.127) USER MOD Single : B 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 26 SER OG : rot -101:sc= 0.959 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP B 1 11.982 -4.351 1.217 1.00 0.00 N ATOM 2 CA ASP B 1 12.378 -2.954 0.978 1.00 0.00 C ATOM 3 C ASP B 1 12.579 -2.643 -0.485 1.00 0.00 C ATOM 4 O ASP B 1 12.480 -1.480 -0.877 1.00 0.00 O ATOM 5 CB ASP B 1 13.621 -2.549 1.778 1.00 0.00 C ATOM 6 CG ASP B 1 13.354 -2.434 3.249 1.00 0.00 C ATOM 7 OD1 ASP B 1 13.425 -3.450 3.963 1.00 0.00 O ATOM 8 OD2 ASP B 1 13.049 -1.324 3.728 1.00 0.00 O ATOM 0 H1 ASP B 1 11.584 -4.440 2.174 1.00 0.00 H new ATOM 0 H2 ASP B 1 11.267 -4.634 0.516 1.00 0.00 H new ATOM 0 H3 ASP B 1 12.815 -4.968 1.130 1.00 0.00 H new ATOM 0 HA ASP B 1 11.537 -2.358 1.333 1.00 0.00 H new ATOM 0 HB2 ASP B 1 14.409 -3.284 1.613 1.00 0.00 H new ATOM 0 HB3 ASP B 1 13.992 -1.594 1.405 1.00 0.00 H new ATOM 15 N SER B 2 12.858 -3.644 -1.311 1.00 0.00 N ATOM 16 CA SER B 2 13.032 -3.387 -2.724 1.00 0.00 C ATOM 17 C SER B 2 11.675 -3.124 -3.314 1.00 0.00 C ATOM 18 O SER B 2 10.822 -4.006 -3.354 1.00 0.00 O ATOM 19 CB SER B 2 13.657 -4.552 -3.418 1.00 0.00 C ATOM 20 OG SER B 2 14.773 -5.040 -2.683 1.00 0.00 O ATOM 0 H SER B 2 12.966 -4.619 -1.030 1.00 0.00 H new ATOM 0 HA SER B 2 13.693 -2.531 -2.855 1.00 0.00 H new ATOM 0 HB2 SER B 2 12.921 -5.346 -3.539 1.00 0.00 H new ATOM 0 HB3 SER B 2 13.975 -4.257 -4.418 1.00 0.00 H new ATOM 0 HG SER B 2 15.166 -5.804 -3.154 1.00 0.00 H new ATOM 26 N TRP B 3 11.520 -1.952 -3.811 1.00 0.00 N ATOM 27 CA TRP B 3 10.233 -1.400 -4.228 1.00 0.00 C ATOM 28 C TRP B 3 9.567 -2.214 -5.327 1.00 0.00 C ATOM 29 O TRP B 3 8.342 -2.327 -5.363 1.00 0.00 O ATOM 30 CB TRP B 3 10.374 0.076 -4.631 1.00 0.00 C ATOM 31 CG TRP B 3 10.944 0.950 -3.535 1.00 0.00 C ATOM 32 CD1 TRP B 3 12.179 1.537 -3.514 1.00 0.00 C ATOM 33 CD2 TRP B 3 10.314 1.310 -2.291 1.00 0.00 C ATOM 34 NE1 TRP B 3 12.347 2.249 -2.348 1.00 0.00 N ATOM 35 CE2 TRP B 3 11.224 2.123 -1.583 1.00 0.00 C ATOM 36 CE3 TRP B 3 9.072 1.031 -1.708 1.00 0.00 C ATOM 37 CZ2 TRP B 3 10.931 2.656 -0.331 1.00 0.00 C ATOM 38 CZ3 TRP B 3 8.790 1.561 -0.464 1.00 0.00 C ATOM 39 CH2 TRP B 3 9.714 2.363 0.210 1.00 0.00 C ATOM 0 H TRP B 3 12.298 -1.308 -3.954 1.00 0.00 H new ATOM 0 HA TRP B 3 9.572 -1.459 -3.363 1.00 0.00 H new ATOM 0 HB2 TRP B 3 11.015 0.145 -5.510 1.00 0.00 H new ATOM 0 HB3 TRP B 3 9.396 0.461 -4.919 1.00 0.00 H new ATOM 0 HD1 TRP B 3 12.916 1.454 -4.299 1.00 0.00 H new ATOM 0 HE1 TRP B 3 13.178 2.785 -2.096 1.00 0.00 H new ATOM 0 HE3 TRP B 3 8.349 0.414 -2.221 1.00 0.00 H new ATOM 0 HZ2 TRP B 3 11.641 3.279 0.193 1.00 0.00 H new ATOM 0 HZ3 TRP B 3 7.836 1.351 -0.003 1.00 0.00 H new ATOM 0 HH2 TRP B 3 9.459 2.760 1.181 1.00 0.00 H new ATOM 50 N MET B 4 10.375 -2.815 -6.185 1.00 0.00 N ATOM 51 CA MET B 4 9.877 -3.642 -7.284 1.00 0.00 C ATOM 52 C MET B 4 9.162 -4.880 -6.752 1.00 0.00 C ATOM 53 O MET B 4 8.202 -5.362 -7.348 1.00 0.00 O ATOM 54 CB MET B 4 11.020 -4.096 -8.229 1.00 0.00 C ATOM 55 CG MET B 4 11.860 -2.973 -8.844 1.00 0.00 C ATOM 56 SD MET B 4 12.979 -2.166 -7.659 1.00 0.00 S ATOM 57 CE MET B 4 14.131 -3.503 -7.307 1.00 0.00 C ATOM 0 H MET B 4 11.392 -2.747 -6.144 1.00 0.00 H new ATOM 0 HA MET B 4 9.178 -3.023 -7.847 1.00 0.00 H new ATOM 0 HB2 MET B 4 11.684 -4.759 -7.674 1.00 0.00 H new ATOM 0 HB3 MET B 4 10.586 -4.684 -9.037 1.00 0.00 H new ATOM 0 HG2 MET B 4 12.448 -3.380 -9.667 1.00 0.00 H new ATOM 0 HG3 MET B 4 11.193 -2.223 -9.269 1.00 0.00 H new ATOM 0 HE1 MET B 4 15.009 -3.103 -6.800 1.00 0.00 H new ATOM 0 HE2 MET B 4 13.647 -4.241 -6.667 1.00 0.00 H new ATOM 0 HE3 MET B 4 14.436 -3.976 -8.241 1.00 0.00 H new ATOM 67 N GLU B 5 9.602 -5.361 -5.602 1.00 0.00 N ATOM 68 CA GLU B 5 9.069 -6.588 -5.043 1.00 0.00 C ATOM 69 C GLU B 5 8.258 -6.330 -3.795 1.00 0.00 C ATOM 70 O GLU B 5 7.872 -7.265 -3.093 1.00 0.00 O ATOM 71 CB GLU B 5 10.191 -7.577 -4.738 1.00 0.00 C ATOM 72 CG GLU B 5 10.957 -8.032 -5.961 1.00 0.00 C ATOM 73 CD GLU B 5 10.045 -8.589 -7.020 1.00 0.00 C ATOM 74 OE1 GLU B 5 9.390 -9.631 -6.784 1.00 0.00 O ATOM 75 OE2 GLU B 5 9.976 -8.021 -8.109 1.00 0.00 O ATOM 0 H GLU B 5 10.328 -4.919 -5.038 1.00 0.00 H new ATOM 0 HA GLU B 5 8.407 -7.020 -5.793 1.00 0.00 H new ATOM 0 HB2 GLU B 5 10.887 -7.117 -4.036 1.00 0.00 H new ATOM 0 HB3 GLU B 5 9.767 -8.450 -4.241 1.00 0.00 H new ATOM 0 HG2 GLU B 5 11.518 -7.192 -6.371 1.00 0.00 H new ATOM 0 HG3 GLU B 5 11.684 -8.791 -5.672 1.00 0.00 H new ATOM 82 N GLU B 6 7.990 -5.081 -3.512 1.00 0.00 N ATOM 83 CA GLU B 6 7.217 -4.752 -2.361 1.00 0.00 C ATOM 84 C GLU B 6 5.754 -4.991 -2.597 1.00 0.00 C ATOM 85 O GLU B 6 5.100 -4.296 -3.381 1.00 0.00 O ATOM 86 CB GLU B 6 7.437 -3.342 -1.885 1.00 0.00 C ATOM 87 CG GLU B 6 8.770 -3.085 -1.244 1.00 0.00 C ATOM 88 CD GLU B 6 8.954 -3.902 -0.004 1.00 0.00 C ATOM 89 OE1 GLU B 6 8.379 -3.554 1.033 1.00 0.00 O ATOM 90 OE2 GLU B 6 9.692 -4.898 -0.034 1.00 0.00 O ATOM 0 H GLU B 6 8.299 -4.283 -4.067 1.00 0.00 H new ATOM 0 HA GLU B 6 7.565 -5.418 -1.572 1.00 0.00 H new ATOM 0 HB2 GLU B 6 7.323 -2.667 -2.733 1.00 0.00 H new ATOM 0 HB3 GLU B 6 6.653 -3.090 -1.170 1.00 0.00 H new ATOM 0 HG2 GLU B 6 9.565 -3.315 -1.953 1.00 0.00 H new ATOM 0 HG3 GLU B 6 8.858 -2.027 -0.999 1.00 0.00 H new ATOM 97 N VAL B 7 5.268 -5.948 -1.913 1.00 0.00 N ATOM 98 CA VAL B 7 3.889 -6.349 -1.942 1.00 0.00 C ATOM 99 C VAL B 7 3.514 -6.812 -0.560 1.00 0.00 C ATOM 100 O VAL B 7 4.287 -7.530 0.091 1.00 0.00 O ATOM 101 CB VAL B 7 3.597 -7.461 -3.021 1.00 0.00 C ATOM 102 CG1 VAL B 7 4.498 -8.677 -2.840 1.00 0.00 C ATOM 103 CG2 VAL B 7 2.118 -7.883 -3.011 1.00 0.00 C ATOM 0 H VAL B 7 5.835 -6.512 -1.280 1.00 0.00 H new ATOM 0 HA VAL B 7 3.278 -5.496 -2.237 1.00 0.00 H new ATOM 0 HB VAL B 7 3.819 -7.021 -3.993 1.00 0.00 H new ATOM 0 HG11 VAL B 7 4.265 -9.420 -3.603 1.00 0.00 H new ATOM 0 HG12 VAL B 7 5.541 -8.374 -2.935 1.00 0.00 H new ATOM 0 HG13 VAL B 7 4.334 -9.108 -1.852 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.954 -8.651 -3.767 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.859 -8.280 -2.029 1.00 0.00 H new ATOM 0 HG23 VAL B 7 1.491 -7.018 -3.230 1.00 0.00 H new ATOM 113 N ILE B 8 2.396 -6.350 -0.085 1.00 0.00 N ATOM 114 CA ILE B 8 1.927 -6.695 1.224 1.00 0.00 C ATOM 115 C ILE B 8 0.433 -6.870 1.169 1.00 0.00 C ATOM 116 O ILE B 8 -0.227 -6.375 0.244 1.00 0.00 O ATOM 117 CB ILE B 8 2.268 -5.631 2.351 1.00 0.00 C ATOM 118 CG1 ILE B 8 1.539 -4.262 2.166 1.00 0.00 C ATOM 119 CG2 ILE B 8 3.772 -5.430 2.529 1.00 0.00 C ATOM 120 CD1 ILE B 8 1.953 -3.443 0.955 1.00 0.00 C ATOM 0 H ILE B 8 1.780 -5.719 -0.598 1.00 0.00 H new ATOM 0 HA ILE B 8 2.447 -7.612 1.501 1.00 0.00 H new ATOM 0 HB ILE B 8 1.877 -6.067 3.270 1.00 0.00 H new ATOM 0 HG12 ILE B 8 0.467 -4.450 2.103 1.00 0.00 H new ATOM 0 HG13 ILE B 8 1.705 -3.661 3.060 1.00 0.00 H new ATOM 0 HG21 ILE B 8 3.950 -4.692 3.312 1.00 0.00 H new ATOM 0 HG22 ILE B 8 4.235 -6.376 2.810 1.00 0.00 H new ATOM 0 HG23 ILE B 8 4.205 -5.078 1.593 1.00 0.00 H new ATOM 0 HD11 ILE B 8 1.381 -2.515 0.930 1.00 0.00 H new ATOM 0 HD12 ILE B 8 3.016 -3.212 1.018 1.00 0.00 H new ATOM 0 HD13 ILE B 8 1.759 -4.013 0.047 1.00 0.00 H new ATOM 132 N LYS B 9 -0.094 -7.565 2.115 1.00 0.00 N ATOM 133 CA LYS B 9 -1.506 -7.729 2.212 1.00 0.00 C ATOM 134 C LYS B 9 -1.997 -7.267 3.568 1.00 0.00 C ATOM 135 O LYS B 9 -2.152 -8.044 4.507 1.00 0.00 O ATOM 136 CB LYS B 9 -1.969 -9.152 1.837 1.00 0.00 C ATOM 137 CG LYS B 9 -1.288 -10.291 2.584 1.00 0.00 C ATOM 138 CD LYS B 9 -1.789 -11.652 2.106 1.00 0.00 C ATOM 139 CE LYS B 9 -3.289 -11.835 2.347 1.00 0.00 C ATOM 140 NZ LYS B 9 -3.639 -11.738 3.779 1.00 0.00 N ATOM 0 H LYS B 9 0.440 -8.037 2.845 1.00 0.00 H new ATOM 0 HA LYS B 9 -1.974 -7.087 1.466 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -3.043 -9.221 2.009 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -1.808 -9.296 0.769 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -0.209 -10.228 2.440 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -1.474 -10.189 3.653 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -1.578 -11.761 1.042 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -1.241 -12.440 2.622 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -3.840 -11.079 1.788 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -3.601 -12.806 1.963 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -4.627 -12.034 3.916 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -3.013 -12.357 4.332 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -3.524 -10.755 4.099 1.00 0.00 H new ATOM 154 N LEU B 10 -2.117 -5.973 3.683 1.00 0.00 N ATOM 155 CA LEU B 10 -2.577 -5.332 4.894 1.00 0.00 C ATOM 156 C LEU B 10 -3.956 -4.823 4.698 1.00 0.00 C ATOM 157 O LEU B 10 -4.486 -4.853 3.589 1.00 0.00 O ATOM 158 CB LEU B 10 -1.638 -4.198 5.337 1.00 0.00 C ATOM 159 CG LEU B 10 -0.432 -4.587 6.222 1.00 0.00 C ATOM 160 CD1 LEU B 10 0.388 -5.712 5.618 1.00 0.00 C ATOM 161 CD2 LEU B 10 0.465 -3.389 6.456 1.00 0.00 C ATOM 0 H LEU B 10 -1.896 -5.321 2.930 1.00 0.00 H new ATOM 0 HA LEU B 10 -2.576 -6.076 5.690 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -1.256 -3.706 4.442 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -2.231 -3.460 5.878 1.00 0.00 H new ATOM 0 HG LEU B 10 -0.841 -4.937 7.170 1.00 0.00 H new ATOM 0 HD11 LEU B 10 1.223 -5.948 6.277 1.00 0.00 H new ATOM 0 HD12 LEU B 10 -0.239 -6.595 5.497 1.00 0.00 H new ATOM 0 HD13 LEU B 10 0.770 -5.402 4.645 1.00 0.00 H new ATOM 0 HD21 LEU B 10 1.308 -3.683 7.081 1.00 0.00 H new ATOM 0 HD22 LEU B 10 0.834 -3.018 5.500 1.00 0.00 H new ATOM 0 HD23 LEU B 10 -0.101 -2.603 6.956 1.00 0.00 H new ATOM 173 N CYS B 11 -4.527 -4.334 5.734 1.00 0.00 N ATOM 174 CA CYS B 11 -5.896 -3.922 5.678 1.00 0.00 C ATOM 175 C CYS B 11 -6.150 -2.868 6.698 1.00 0.00 C ATOM 176 O CYS B 11 -5.352 -2.692 7.643 1.00 0.00 O ATOM 177 CB CYS B 11 -6.774 -5.146 5.908 1.00 0.00 C ATOM 178 SG CYS B 11 -8.577 -4.960 5.739 1.00 0.00 S ATOM 0 H CYS B 11 -4.074 -4.205 6.639 1.00 0.00 H new ATOM 0 HA CYS B 11 -6.130 -3.495 4.703 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -6.453 -5.921 5.212 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -6.571 -5.517 6.913 1.00 0.00 H new ATOM 183 N GLY B 12 -7.213 -2.149 6.476 1.00 0.00 N ATOM 184 CA GLY B 12 -7.649 -1.083 7.360 1.00 0.00 C ATOM 185 C GLY B 12 -6.576 -0.090 7.703 1.00 0.00 C ATOM 186 O GLY B 12 -5.942 0.514 6.821 1.00 0.00 O ATOM 0 H GLY B 12 -7.817 -2.282 5.665 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.480 -0.556 6.892 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -8.029 -1.523 8.282 1.00 0.00 H new ATOM 190 N ARG B 13 -6.341 0.028 8.982 1.00 0.00 N ATOM 191 CA ARG B 13 -5.372 0.963 9.541 1.00 0.00 C ATOM 192 C ARG B 13 -3.971 0.629 9.095 1.00 0.00 C ATOM 193 O ARG B 13 -3.205 1.525 8.761 1.00 0.00 O ATOM 194 CB ARG B 13 -5.395 0.938 11.059 1.00 0.00 C ATOM 195 CG ARG B 13 -6.699 1.334 11.705 1.00 0.00 C ATOM 196 CD ARG B 13 -6.601 1.161 13.211 1.00 0.00 C ATOM 197 NE ARG B 13 -6.281 -0.233 13.581 1.00 0.00 N ATOM 198 CZ ARG B 13 -5.774 -0.622 14.762 1.00 0.00 C ATOM 199 NH1 ARG B 13 -5.548 0.272 15.719 1.00 0.00 N ATOM 200 NH2 ARG B 13 -5.489 -1.901 14.977 1.00 0.00 N ATOM 0 H ARG B 13 -6.822 -0.529 9.688 1.00 0.00 H new ATOM 0 HA ARG B 13 -5.653 1.953 9.180 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -5.139 -0.068 11.390 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -4.613 1.603 11.426 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -6.935 2.370 11.463 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -7.511 0.722 11.312 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -5.834 1.827 13.605 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -7.544 1.453 13.673 1.00 0.00 H new ATOM 0 HE ARG B 13 -6.459 -0.957 12.885 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -5.760 1.257 15.557 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -5.163 -0.026 16.615 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -5.655 -2.591 14.244 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -5.104 -2.194 15.875 1.00 0.00 H new ATOM 214 N GLU B 14 -3.652 -0.665 9.048 1.00 0.00 N ATOM 215 CA GLU B 14 -2.316 -1.117 8.713 1.00 0.00 C ATOM 216 C GLU B 14 -2.014 -0.778 7.285 1.00 0.00 C ATOM 217 O GLU B 14 -0.898 -0.435 6.924 1.00 0.00 O ATOM 218 CB GLU B 14 -2.151 -2.629 8.917 1.00 0.00 C ATOM 219 CG GLU B 14 -2.332 -3.143 10.340 1.00 0.00 C ATOM 220 CD GLU B 14 -3.773 -3.220 10.775 1.00 0.00 C ATOM 221 OE1 GLU B 14 -4.308 -2.238 11.299 1.00 0.00 O ATOM 222 OE2 GLU B 14 -4.403 -4.285 10.598 1.00 0.00 O ATOM 0 H GLU B 14 -4.312 -1.418 9.241 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.621 -0.609 9.382 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -2.868 -3.141 8.275 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -1.156 -2.914 8.575 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -1.884 -4.133 10.419 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -1.789 -2.492 11.025 1.00 0.00 H new ATOM 229 N LEU B 15 -3.034 -0.838 6.490 1.00 0.00 N ATOM 230 CA LEU B 15 -2.933 -0.543 5.093 1.00 0.00 C ATOM 231 C LEU B 15 -2.645 0.949 4.900 1.00 0.00 C ATOM 232 O LEU B 15 -1.824 1.331 4.074 1.00 0.00 O ATOM 233 CB LEU B 15 -4.216 -0.948 4.403 1.00 0.00 C ATOM 234 CG LEU B 15 -4.176 -1.015 2.898 1.00 0.00 C ATOM 235 CD1 LEU B 15 -3.117 -2.005 2.462 1.00 0.00 C ATOM 236 CD2 LEU B 15 -5.524 -1.439 2.377 1.00 0.00 C ATOM 0 H LEU B 15 -3.973 -1.096 6.794 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.111 -1.105 4.650 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -4.513 -1.927 4.781 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.996 -0.244 4.693 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.931 -0.032 2.496 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.089 -2.052 1.373 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.144 -1.686 2.836 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.354 -2.991 2.862 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -5.495 -1.487 1.288 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -5.776 -2.421 2.777 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -6.278 -0.716 2.688 1.00 0.00 H new ATOM 248 N VAL B 16 -3.293 1.770 5.709 1.00 0.00 N ATOM 249 CA VAL B 16 -3.052 3.217 5.714 1.00 0.00 C ATOM 250 C VAL B 16 -1.638 3.478 6.228 1.00 0.00 C ATOM 251 O VAL B 16 -0.935 4.346 5.728 1.00 0.00 O ATOM 252 CB VAL B 16 -4.072 3.955 6.623 1.00 0.00 C ATOM 253 CG1 VAL B 16 -3.813 5.452 6.655 1.00 0.00 C ATOM 254 CG2 VAL B 16 -5.495 3.682 6.183 1.00 0.00 C ATOM 0 H VAL B 16 -3.998 1.463 6.379 1.00 0.00 H new ATOM 0 HA VAL B 16 -3.168 3.593 4.698 1.00 0.00 H new ATOM 0 HB VAL B 16 -3.939 3.566 7.632 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -4.546 5.934 7.301 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -2.811 5.640 7.040 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -3.896 5.857 5.646 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -6.186 4.212 6.838 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.631 4.026 5.158 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.693 2.611 6.236 1.00 0.00 H new ATOM 264 N ARG B 17 -1.228 2.693 7.212 1.00 0.00 N ATOM 265 CA ARG B 17 0.111 2.777 7.768 1.00 0.00 C ATOM 266 C ARG B 17 1.159 2.517 6.706 1.00 0.00 C ATOM 267 O ARG B 17 2.129 3.253 6.609 1.00 0.00 O ATOM 268 CB ARG B 17 0.286 1.819 8.938 1.00 0.00 C ATOM 269 CG ARG B 17 -0.468 2.215 10.191 1.00 0.00 C ATOM 270 CD ARG B 17 -0.352 1.151 11.273 1.00 0.00 C ATOM 271 NE ARG B 17 1.043 0.793 11.558 1.00 0.00 N ATOM 272 CZ ARG B 17 1.701 1.094 12.684 1.00 0.00 C ATOM 273 NH1 ARG B 17 1.116 1.836 13.620 1.00 0.00 N ATOM 274 NH2 ARG B 17 2.946 0.659 12.866 1.00 0.00 N ATOM 0 H ARG B 17 -1.815 1.981 7.647 1.00 0.00 H new ATOM 0 HA ARG B 17 0.247 3.792 8.141 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -0.042 0.826 8.630 1.00 0.00 H new ATOM 0 HB3 ARG B 17 1.347 1.745 9.176 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -0.079 3.161 10.567 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -1.519 2.376 9.949 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -0.826 1.512 12.186 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -0.897 0.260 10.962 1.00 0.00 H new ATOM 0 HE ARG B 17 1.551 0.274 10.842 1.00 0.00 H new ATOM 0 HH11 ARG B 17 0.165 2.176 13.480 1.00 0.00 H new ATOM 0 HH12 ARG B 17 1.619 2.065 14.478 1.00 0.00 H new ATOM 0 HH21 ARG B 17 3.400 0.096 12.147 1.00 0.00 H new ATOM 0 HH22 ARG B 17 3.446 0.889 13.725 1.00 0.00 H new ATOM 288 N ALA B 18 0.925 1.500 5.898 1.00 0.00 N ATOM 289 CA ALA B 18 1.817 1.141 4.792 1.00 0.00 C ATOM 290 C ALA B 18 1.839 2.250 3.739 1.00 0.00 C ATOM 291 O ALA B 18 2.860 2.521 3.122 1.00 0.00 O ATOM 292 CB ALA B 18 1.390 -0.181 4.169 1.00 0.00 C ATOM 0 H ALA B 18 0.110 0.892 5.984 1.00 0.00 H new ATOM 0 HA ALA B 18 2.826 1.024 5.188 1.00 0.00 H new ATOM 0 HB1 ALA B 18 2.064 -0.431 3.350 1.00 0.00 H new ATOM 0 HB2 ALA B 18 1.427 -0.967 4.923 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.373 -0.092 3.788 1.00 0.00 H new ATOM 298 N GLN B 19 0.703 2.884 3.556 1.00 0.00 N ATOM 299 CA GLN B 19 0.552 4.023 2.657 1.00 0.00 C ATOM 300 C GLN B 19 1.372 5.209 3.143 1.00 0.00 C ATOM 301 O GLN B 19 2.150 5.787 2.398 1.00 0.00 O ATOM 302 CB GLN B 19 -0.913 4.389 2.582 1.00 0.00 C ATOM 303 CG GLN B 19 -1.680 3.520 1.643 1.00 0.00 C ATOM 304 CD GLN B 19 -3.165 3.631 1.782 1.00 0.00 C ATOM 305 OE1 GLN B 19 -3.706 4.678 2.149 1.00 0.00 O ATOM 306 NE2 GLN B 19 -3.841 2.547 1.505 1.00 0.00 N ATOM 0 H GLN B 19 -0.161 2.624 4.032 1.00 0.00 H new ATOM 0 HA GLN B 19 0.917 3.754 1.666 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -1.352 4.317 3.577 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -1.007 5.428 2.267 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.402 3.774 0.620 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -1.387 2.482 1.804 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -3.352 1.704 1.205 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -4.858 2.544 1.589 1.00 0.00 H new ATOM 315 N ILE B 20 1.185 5.565 4.387 1.00 0.00 N ATOM 316 CA ILE B 20 1.970 6.628 5.018 1.00 0.00 C ATOM 317 C ILE B 20 3.467 6.240 5.013 1.00 0.00 C ATOM 318 O ILE B 20 4.350 7.086 4.846 1.00 0.00 O ATOM 319 CB ILE B 20 1.487 6.899 6.477 1.00 0.00 C ATOM 320 CG1 ILE B 20 0.001 7.303 6.479 1.00 0.00 C ATOM 321 CG2 ILE B 20 2.339 7.985 7.148 1.00 0.00 C ATOM 322 CD1 ILE B 20 -0.590 7.526 7.861 1.00 0.00 C ATOM 0 H ILE B 20 0.491 5.137 5.000 1.00 0.00 H new ATOM 0 HA ILE B 20 1.830 7.545 4.446 1.00 0.00 H new ATOM 0 HB ILE B 20 1.603 5.979 7.050 1.00 0.00 H new ATOM 0 HG12 ILE B 20 -0.115 8.217 5.897 1.00 0.00 H new ATOM 0 HG13 ILE B 20 -0.574 6.528 5.973 1.00 0.00 H new ATOM 0 HG21 ILE B 20 1.980 8.153 8.163 1.00 0.00 H new ATOM 0 HG22 ILE B 20 3.380 7.663 7.180 1.00 0.00 H new ATOM 0 HG23 ILE B 20 2.263 8.911 6.578 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -1.639 7.807 7.767 1.00 0.00 H new ATOM 0 HD12 ILE B 20 -0.511 6.608 8.443 1.00 0.00 H new ATOM 0 HD13 ILE B 20 -0.045 8.324 8.366 1.00 0.00 H new ATOM 334 N ALA B 21 3.727 4.952 5.147 1.00 0.00 N ATOM 335 CA ALA B 21 5.074 4.419 5.115 1.00 0.00 C ATOM 336 C ALA B 21 5.701 4.555 3.729 1.00 0.00 C ATOM 337 O ALA B 21 6.905 4.785 3.609 1.00 0.00 O ATOM 338 CB ALA B 21 5.091 2.969 5.572 1.00 0.00 C ATOM 0 H ALA B 21 3.005 4.244 5.282 1.00 0.00 H new ATOM 0 HA ALA B 21 5.676 5.007 5.808 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.112 2.589 5.540 1.00 0.00 H new ATOM 0 HB2 ALA B 21 4.712 2.904 6.592 1.00 0.00 H new ATOM 0 HB3 ALA B 21 4.461 2.372 4.912 1.00 0.00 H new ATOM 344 N ILE B 22 4.890 4.428 2.689 1.00 0.00 N ATOM 345 CA ILE B 22 5.389 4.550 1.334 1.00 0.00 C ATOM 346 C ILE B 22 5.485 6.038 0.962 1.00 0.00 C ATOM 347 O ILE B 22 6.451 6.470 0.385 1.00 0.00 O ATOM 348 CB ILE B 22 4.511 3.723 0.279 1.00 0.00 C ATOM 349 CG1 ILE B 22 5.341 3.280 -0.960 1.00 0.00 C ATOM 350 CG2 ILE B 22 3.245 4.455 -0.172 1.00 0.00 C ATOM 351 CD1 ILE B 22 5.946 4.383 -1.813 1.00 0.00 C ATOM 0 H ILE B 22 3.890 4.242 2.760 1.00 0.00 H new ATOM 0 HA ILE B 22 6.385 4.108 1.292 1.00 0.00 H new ATOM 0 HB ILE B 22 4.192 2.833 0.822 1.00 0.00 H new ATOM 0 HG12 ILE B 22 6.150 2.637 -0.614 1.00 0.00 H new ATOM 0 HG13 ILE B 22 4.700 2.671 -1.598 1.00 0.00 H new ATOM 0 HG21 ILE B 22 2.701 3.836 -0.885 1.00 0.00 H new ATOM 0 HG22 ILE B 22 2.612 4.654 0.693 1.00 0.00 H new ATOM 0 HG23 ILE B 22 3.519 5.398 -0.645 1.00 0.00 H new ATOM 0 HD11 ILE B 22 6.498 3.940 -2.642 1.00 0.00 H new ATOM 0 HD12 ILE B 22 5.151 5.018 -2.204 1.00 0.00 H new ATOM 0 HD13 ILE B 22 6.623 4.983 -1.205 1.00 0.00 H new ATOM 363 N CYS B 23 4.516 6.822 1.367 1.00 0.00 N ATOM 364 CA CYS B 23 4.500 8.230 1.012 1.00 0.00 C ATOM 365 C CYS B 23 5.487 9.050 1.815 1.00 0.00 C ATOM 366 O CYS B 23 5.985 10.079 1.350 1.00 0.00 O ATOM 367 CB CYS B 23 3.097 8.781 1.147 1.00 0.00 C ATOM 368 SG CYS B 23 2.013 8.333 -0.251 1.00 0.00 S ATOM 0 H CYS B 23 3.729 6.516 1.940 1.00 0.00 H new ATOM 0 HA CYS B 23 4.818 8.307 -0.028 1.00 0.00 H new ATOM 0 HB2 CYS B 23 2.656 8.412 2.073 1.00 0.00 H new ATOM 0 HB3 CYS B 23 3.146 9.867 1.227 1.00 0.00 H new ATOM 373 N GLY B 24 5.822 8.562 2.964 1.00 0.00 N ATOM 374 CA GLY B 24 6.819 9.205 3.796 1.00 0.00 C ATOM 375 C GLY B 24 8.224 8.742 3.457 1.00 0.00 C ATOM 376 O GLY B 24 9.209 9.331 3.896 1.00 0.00 O ATOM 0 H GLY B 24 5.423 7.712 3.362 1.00 0.00 H new ATOM 0 HA2 GLY B 24 6.753 10.286 3.672 1.00 0.00 H new ATOM 0 HA3 GLY B 24 6.610 8.991 4.844 1.00 0.00 H new ATOM 380 N MET B 25 8.311 7.703 2.662 1.00 0.00 N ATOM 381 CA MET B 25 9.583 7.147 2.221 1.00 0.00 C ATOM 382 C MET B 25 9.456 6.933 0.715 1.00 0.00 C ATOM 383 O MET B 25 9.841 5.897 0.155 1.00 0.00 O ATOM 384 CB MET B 25 9.837 5.810 2.943 1.00 0.00 C ATOM 385 CG MET B 25 11.251 5.262 2.787 1.00 0.00 C ATOM 386 SD MET B 25 12.486 6.318 3.569 1.00 0.00 S ATOM 387 CE MET B 25 13.985 5.423 3.177 1.00 0.00 C ATOM 0 H MET B 25 7.497 7.209 2.295 1.00 0.00 H new ATOM 0 HA MET B 25 10.419 7.808 2.448 1.00 0.00 H new ATOM 0 HB2 MET B 25 9.627 5.940 4.005 1.00 0.00 H new ATOM 0 HB3 MET B 25 9.131 5.069 2.567 1.00 0.00 H new ATOM 0 HG2 MET B 25 11.301 4.264 3.223 1.00 0.00 H new ATOM 0 HG3 MET B 25 11.483 5.159 1.727 1.00 0.00 H new ATOM 0 HE1 MET B 25 14.843 5.951 3.593 1.00 0.00 H new ATOM 0 HE2 MET B 25 13.933 4.421 3.604 1.00 0.00 H new ATOM 0 HE3 MET B 25 14.093 5.351 2.095 1.00 0.00 H new ATOM 397 N SER B 26 8.952 7.953 0.058 1.00 0.00 N ATOM 398 CA SER B 26 8.620 7.894 -1.331 1.00 0.00 C ATOM 399 C SER B 26 9.826 8.060 -2.241 1.00 0.00 C ATOM 400 O SER B 26 10.024 9.095 -2.889 1.00 0.00 O ATOM 401 CB SER B 26 7.488 8.876 -1.641 1.00 0.00 C ATOM 402 OG SER B 26 7.682 10.110 -0.942 1.00 0.00 O ATOM 0 H SER B 26 8.762 8.858 0.489 1.00 0.00 H new ATOM 0 HA SER B 26 8.257 6.889 -1.547 1.00 0.00 H new ATOM 0 HB2 SER B 26 7.446 9.063 -2.714 1.00 0.00 H new ATOM 0 HB3 SER B 26 6.532 8.438 -1.356 1.00 0.00 H new ATOM 0 HG SER B 26 7.109 10.129 -0.147 1.00 0.00 H new ATOM 408 N THR B 27 10.658 7.064 -2.225 1.00 0.00 N ATOM 409 CA THR B 27 11.817 7.014 -3.077 1.00 0.00 C ATOM 410 C THR B 27 11.384 6.627 -4.475 1.00 0.00 C ATOM 411 O THR B 27 11.812 7.199 -5.492 1.00 0.00 O ATOM 412 CB THR B 27 12.829 6.007 -2.519 1.00 0.00 C ATOM 413 OG1 THR B 27 13.016 6.267 -1.116 1.00 0.00 O ATOM 414 CG2 THR B 27 14.170 6.119 -3.236 1.00 0.00 C ATOM 0 H THR B 27 10.555 6.253 -1.616 1.00 0.00 H new ATOM 0 HA THR B 27 12.297 7.992 -3.113 1.00 0.00 H new ATOM 0 HB THR B 27 12.443 5.000 -2.675 1.00 0.00 H new ATOM 0 HG1 THR B 27 13.661 5.627 -0.748 1.00 0.00 H new ATOM 0 HG21 THR B 27 14.867 5.393 -2.819 1.00 0.00 H new ATOM 0 HG22 THR B 27 14.032 5.921 -4.299 1.00 0.00 H new ATOM 0 HG23 THR B 27 14.571 7.124 -3.104 1.00 0.00 H new ATOM 422 N TRP B 28 10.516 5.700 -4.490 1.00 0.00 N ATOM 423 CA TRP B 28 9.909 5.173 -5.686 1.00 0.00 C ATOM 424 C TRP B 28 8.448 4.943 -5.446 1.00 0.00 C ATOM 425 O TRP B 28 8.075 4.271 -4.487 1.00 0.00 O ATOM 426 CB TRP B 28 10.580 3.872 -6.163 1.00 0.00 C ATOM 427 CG TRP B 28 11.944 4.083 -6.737 1.00 0.00 C ATOM 428 CD1 TRP B 28 13.139 3.896 -6.113 1.00 0.00 C ATOM 429 CD2 TRP B 28 12.246 4.545 -8.056 1.00 0.00 C ATOM 430 NE1 TRP B 28 14.160 4.218 -6.962 1.00 0.00 N ATOM 431 CE2 TRP B 28 13.643 4.615 -8.161 1.00 0.00 C ATOM 432 CE3 TRP B 28 11.467 4.906 -9.161 1.00 0.00 C ATOM 433 CZ2 TRP B 28 14.283 5.033 -9.323 1.00 0.00 C ATOM 434 CZ3 TRP B 28 12.103 5.318 -10.313 1.00 0.00 C ATOM 435 CH2 TRP B 28 13.499 5.379 -10.387 1.00 0.00 C ATOM 0 H TRP B 28 10.178 5.251 -3.639 1.00 0.00 H new ATOM 0 HA TRP B 28 10.046 5.909 -6.478 1.00 0.00 H new ATOM 0 HB2 TRP B 28 10.650 3.179 -5.324 1.00 0.00 H new ATOM 0 HB3 TRP B 28 9.947 3.400 -6.914 1.00 0.00 H new ATOM 0 HD1 TRP B 28 13.262 3.546 -5.099 1.00 0.00 H new ATOM 0 HE1 TRP B 28 15.153 4.169 -6.735 1.00 0.00 H new ATOM 0 HE3 TRP B 28 10.389 4.863 -9.112 1.00 0.00 H new ATOM 0 HZ2 TRP B 28 15.360 5.082 -9.382 1.00 0.00 H new ATOM 0 HZ3 TRP B 28 11.513 5.599 -11.173 1.00 0.00 H new ATOM 0 HH2 TRP B 28 13.966 5.706 -11.304 1.00 0.00 H new ATOM 446 N SER B 29 7.630 5.525 -6.271 1.00 0.00 N ATOM 447 CA SER B 29 6.209 5.360 -6.165 1.00 0.00 C ATOM 448 C SER B 29 5.688 4.557 -7.358 1.00 0.00 C ATOM 449 O SER B 29 5.317 5.119 -8.386 1.00 0.00 O ATOM 450 CB SER B 29 5.535 6.728 -6.083 1.00 0.00 C ATOM 451 OG SER B 29 6.065 7.477 -4.985 1.00 0.00 O ATOM 0 H SER B 29 7.928 6.128 -7.038 1.00 0.00 H new ATOM 0 HA SER B 29 5.972 4.808 -5.256 1.00 0.00 H new ATOM 0 HB2 SER B 29 5.690 7.274 -7.013 1.00 0.00 H new ATOM 0 HB3 SER B 29 4.459 6.604 -5.962 1.00 0.00 H new ATOM 0 HG SER B 29 5.626 8.352 -4.944 1.00 0.00 H new HETATM 457 N NH2 B 30 5.695 3.253 -7.232 1.00 0.00 N TER 460 NH2 B 30 HETATM 461 N PCA A 1 -14.100 4.967 -6.154 1.00 0.00 N HETATM 462 CA PCA A 1 -14.001 3.646 -5.503 1.00 0.00 C HETATM 463 CB PCA A 1 -14.814 2.681 -6.338 1.00 0.00 C HETATM 464 CG PCA A 1 -15.234 3.453 -7.576 1.00 0.00 C HETATM 465 CD PCA A 1 -14.650 4.842 -7.358 1.00 0.00 C HETATM 466 OE PCA A 1 -14.680 5.729 -8.207 1.00 0.00 O HETATM 467 C PCA A 1 -12.557 3.219 -5.460 1.00 0.00 C HETATM 468 O PCA A 1 -12.219 2.054 -5.248 1.00 0.00 O HETATM 0 H2 PCA A 1 -15.096 5.265 -6.185 1.00 0.00 H new HETATM 0 HA PCA A 1 -14.377 3.674 -4.480 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -14.225 1.804 -6.606 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -15.684 2.324 -5.786 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -14.844 2.994 -8.484 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -16.319 3.487 -7.676 1.00 0.00 H new ATOM 474 N LEU A 2 -11.734 4.208 -5.615 1.00 0.00 N ATOM 475 CA LEU A 2 -10.280 4.077 -5.654 1.00 0.00 C ATOM 476 C LEU A 2 -9.752 3.510 -4.393 1.00 0.00 C ATOM 477 O LEU A 2 -8.958 2.556 -4.407 1.00 0.00 O ATOM 478 CB LEU A 2 -9.625 5.426 -5.935 1.00 0.00 C ATOM 479 CG LEU A 2 -9.959 6.065 -7.277 1.00 0.00 C ATOM 480 CD1 LEU A 2 -9.286 7.416 -7.398 1.00 0.00 C ATOM 481 CD2 LEU A 2 -9.527 5.164 -8.415 1.00 0.00 C ATOM 0 H LEU A 2 -12.051 5.172 -5.723 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.036 3.389 -6.463 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.912 6.119 -5.144 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.544 5.302 -5.873 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.039 6.204 -7.333 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.534 7.861 -8.362 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.634 8.069 -6.597 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.206 7.292 -7.322 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.773 5.636 -9.366 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.451 4.998 -8.360 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.045 4.208 -8.339 1.00 0.00 H new ATOM 493 N TYR A 3 -10.214 4.026 -3.307 1.00 0.00 N ATOM 494 CA TYR A 3 -9.708 3.589 -2.075 1.00 0.00 C ATOM 495 C TYR A 3 -10.354 2.280 -1.694 1.00 0.00 C ATOM 496 O TYR A 3 -9.695 1.382 -1.182 1.00 0.00 O ATOM 497 CB TYR A 3 -9.876 4.632 -0.991 1.00 0.00 C ATOM 498 CG TYR A 3 -8.953 4.339 0.119 1.00 0.00 C ATOM 499 CD1 TYR A 3 -7.605 4.340 -0.135 1.00 0.00 C ATOM 500 CD2 TYR A 3 -9.394 4.001 1.383 1.00 0.00 C ATOM 501 CE1 TYR A 3 -6.710 4.030 0.812 1.00 0.00 C ATOM 502 CE2 TYR A 3 -8.491 3.674 2.365 1.00 0.00 C ATOM 503 CZ TYR A 3 -7.142 3.690 2.073 1.00 0.00 C ATOM 504 OH TYR A 3 -6.225 3.361 3.038 1.00 0.00 O ATOM 0 H TYR A 3 -10.936 4.745 -3.257 1.00 0.00 H new ATOM 0 HA TYR A 3 -8.635 3.430 -2.182 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -9.675 5.625 -1.393 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -10.905 4.636 -0.631 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.256 4.597 -1.124 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.452 3.994 1.600 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.654 4.047 0.587 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.833 3.407 3.354 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.436 3.935 2.949 1.00 0.00 H new ATOM 514 N SER A 4 -11.624 2.171 -2.005 1.00 0.00 N ATOM 515 CA SER A 4 -12.410 0.997 -1.741 1.00 0.00 C ATOM 516 C SER A 4 -11.793 -0.241 -2.403 1.00 0.00 C ATOM 517 O SER A 4 -11.583 -1.275 -1.749 1.00 0.00 O ATOM 518 CB SER A 4 -13.794 1.240 -2.293 1.00 0.00 C ATOM 519 OG SER A 4 -14.284 2.481 -1.830 1.00 0.00 O ATOM 0 H SER A 4 -12.149 2.917 -2.460 1.00 0.00 H new ATOM 0 HA SER A 4 -12.446 0.810 -0.668 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.767 1.233 -3.383 1.00 0.00 H new ATOM 0 HB3 SER A 4 -14.464 0.437 -1.986 1.00 0.00 H new ATOM 0 HG SER A 4 -15.181 2.634 -2.193 1.00 0.00 H new ATOM 525 N ALA A 5 -11.478 -0.121 -3.678 1.00 0.00 N ATOM 526 CA ALA A 5 -10.919 -1.214 -4.432 1.00 0.00 C ATOM 527 C ALA A 5 -9.540 -1.581 -3.929 1.00 0.00 C ATOM 528 O ALA A 5 -9.232 -2.766 -3.797 1.00 0.00 O ATOM 529 CB ALA A 5 -10.890 -0.889 -5.907 1.00 0.00 C ATOM 0 H ALA A 5 -11.604 0.737 -4.215 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.563 -2.082 -4.289 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.464 -1.729 -6.456 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.905 -0.703 -6.259 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.280 -0.001 -6.072 1.00 0.00 H new ATOM 535 N LEU A 6 -8.721 -0.575 -3.623 1.00 0.00 N ATOM 536 CA LEU A 6 -7.380 -0.824 -3.105 1.00 0.00 C ATOM 537 C LEU A 6 -7.465 -1.532 -1.764 1.00 0.00 C ATOM 538 O LEU A 6 -6.877 -2.596 -1.589 1.00 0.00 O ATOM 539 CB LEU A 6 -6.578 0.479 -2.950 1.00 0.00 C ATOM 540 CG LEU A 6 -5.143 0.316 -2.413 1.00 0.00 C ATOM 541 CD1 LEU A 6 -4.253 -0.397 -3.420 1.00 0.00 C ATOM 542 CD2 LEU A 6 -4.550 1.653 -2.007 1.00 0.00 C ATOM 0 H LEU A 6 -8.961 0.411 -3.724 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.860 -1.456 -3.825 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.530 0.973 -3.920 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.124 1.144 -2.281 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.196 -0.307 -1.520 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.248 -0.496 -3.011 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.659 -1.387 -3.628 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.214 0.180 -4.344 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.537 1.503 -1.633 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.523 2.317 -2.871 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.163 2.101 -1.225 1.00 0.00 H new ATOM 554 N ALA A 7 -8.253 -0.958 -0.852 1.00 0.00 N ATOM 555 CA ALA A 7 -8.427 -1.492 0.492 1.00 0.00 C ATOM 556 C ALA A 7 -8.853 -2.937 0.445 1.00 0.00 C ATOM 557 O ALA A 7 -8.234 -3.794 1.070 1.00 0.00 O ATOM 558 CB ALA A 7 -9.437 -0.667 1.268 1.00 0.00 C ATOM 0 H ALA A 7 -8.788 -0.108 -1.030 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.467 -1.436 1.005 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.553 -1.082 2.269 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.087 0.363 1.340 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.397 -0.689 0.753 1.00 0.00 H new ATOM 564 N ASN A 8 -9.863 -3.207 -0.360 1.00 0.00 N ATOM 565 CA ASN A 8 -10.396 -4.549 -0.528 1.00 0.00 C ATOM 566 C ASN A 8 -9.339 -5.489 -1.075 1.00 0.00 C ATOM 567 O ASN A 8 -9.169 -6.598 -0.596 1.00 0.00 O ATOM 568 CB ASN A 8 -11.601 -4.521 -1.481 1.00 0.00 C ATOM 569 CG ASN A 8 -12.188 -5.897 -1.748 1.00 0.00 C ATOM 570 OD1 ASN A 8 -13.036 -6.370 -0.992 1.00 0.00 O ATOM 571 ND2 ASN A 8 -11.788 -6.524 -2.836 1.00 0.00 N ATOM 0 H ASN A 8 -10.340 -2.500 -0.919 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.712 -4.912 0.450 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -12.374 -3.879 -1.059 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -11.297 -4.073 -2.427 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -12.184 -7.433 -3.075 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.083 -6.100 -3.439 1.00 0.00 H new ATOM 578 N LYS A 9 -8.595 -5.004 -2.028 1.00 0.00 N ATOM 579 CA LYS A 9 -7.626 -5.803 -2.736 1.00 0.00 C ATOM 580 C LYS A 9 -6.494 -6.222 -1.834 1.00 0.00 C ATOM 581 O LYS A 9 -6.155 -7.385 -1.787 1.00 0.00 O ATOM 582 CB LYS A 9 -7.108 -5.036 -3.944 1.00 0.00 C ATOM 583 CG LYS A 9 -6.245 -5.826 -4.893 1.00 0.00 C ATOM 584 CD LYS A 9 -5.958 -5.006 -6.126 1.00 0.00 C ATOM 585 CE LYS A 9 -5.153 -5.779 -7.139 1.00 0.00 C ATOM 586 NZ LYS A 9 -4.987 -5.022 -8.392 1.00 0.00 N ATOM 0 H LYS A 9 -8.642 -4.034 -2.341 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.116 -6.714 -3.081 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.962 -4.644 -4.497 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.537 -4.178 -3.590 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.311 -6.104 -4.404 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.747 -6.753 -5.170 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.898 -4.686 -6.576 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.416 -4.103 -5.844 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.173 -6.014 -6.723 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.646 -6.728 -7.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.428 -5.584 -9.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.921 -4.819 -8.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.494 -4.128 -8.195 1.00 0.00 H new ATOM 600 N CYS A 10 -5.941 -5.299 -1.111 1.00 0.00 N ATOM 601 CA CYS A 10 -4.831 -5.608 -0.229 1.00 0.00 C ATOM 602 C CYS A 10 -5.324 -6.436 0.953 1.00 0.00 C ATOM 603 O CYS A 10 -4.618 -7.309 1.440 1.00 0.00 O ATOM 604 CB CYS A 10 -4.223 -4.326 0.287 1.00 0.00 C ATOM 605 SG CYS A 10 -3.951 -3.050 -0.980 1.00 0.00 S ATOM 0 H CYS A 10 -6.232 -4.321 -1.106 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.083 -6.174 -0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.873 -3.917 1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.269 -4.557 0.761 1.00 0.00 H new ATOM 610 N CYS A 11 -6.552 -6.173 1.379 1.00 0.00 N ATOM 611 CA CYS A 11 -7.130 -6.858 2.513 1.00 0.00 C ATOM 612 C CYS A 11 -7.380 -8.322 2.158 1.00 0.00 C ATOM 613 O CYS A 11 -7.219 -9.212 3.001 1.00 0.00 O ATOM 614 CB CYS A 11 -8.437 -6.155 2.943 1.00 0.00 C ATOM 615 SG CYS A 11 -9.077 -6.583 4.605 1.00 0.00 S ATOM 0 H CYS A 11 -7.167 -5.483 0.948 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.436 -6.824 3.353 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.275 -5.078 2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.208 -6.387 2.209 1.00 0.00 H new ATOM 620 N HIS A 12 -7.718 -8.581 0.899 1.00 0.00 N ATOM 621 CA HIS A 12 -7.992 -9.935 0.469 1.00 0.00 C ATOM 622 C HIS A 12 -6.780 -10.612 -0.149 1.00 0.00 C ATOM 623 O HIS A 12 -6.285 -11.604 0.377 1.00 0.00 O ATOM 624 CB HIS A 12 -9.202 -9.995 -0.473 1.00 0.00 C ATOM 625 CG HIS A 12 -10.514 -9.770 0.224 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.368 -10.781 0.612 1.00 0.00 N ATOM 627 CD2 HIS A 12 -11.105 -8.622 0.610 1.00 0.00 C ATOM 628 CE1 HIS A 12 -12.426 -10.226 1.208 1.00 0.00 C ATOM 629 NE2 HIS A 12 -12.318 -8.910 1.233 1.00 0.00 N ATOM 0 H HIS A 12 -7.807 -7.874 0.169 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.239 -10.497 1.370 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.082 -9.245 -1.255 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.222 -10.968 -0.964 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.701 -7.632 0.460 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.259 -10.779 1.615 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -12.983 -8.244 1.626 1.00 0.00 H new ATOM 637 N VAL A 13 -6.282 -10.072 -1.231 1.00 0.00 N ATOM 638 CA VAL A 13 -5.187 -10.709 -1.938 1.00 0.00 C ATOM 639 C VAL A 13 -3.846 -10.078 -1.619 1.00 0.00 C ATOM 640 O VAL A 13 -2.889 -10.773 -1.268 1.00 0.00 O ATOM 641 CB VAL A 13 -5.412 -10.802 -3.480 1.00 0.00 C ATOM 642 CG1 VAL A 13 -6.522 -11.780 -3.792 1.00 0.00 C ATOM 643 CG2 VAL A 13 -5.747 -9.450 -4.108 1.00 0.00 C ATOM 0 H VAL A 13 -6.610 -9.199 -1.644 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.169 -11.733 -1.565 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.472 -11.148 -3.910 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.667 -11.834 -4.871 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.255 -12.766 -3.412 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.445 -11.446 -3.318 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.893 -9.573 -5.181 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.660 -9.057 -3.660 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.927 -8.754 -3.931 1.00 0.00 H new ATOM 653 N GLY A 14 -3.793 -8.790 -1.729 1.00 0.00 N ATOM 654 CA GLY A 14 -2.596 -8.055 -1.477 1.00 0.00 C ATOM 655 C GLY A 14 -2.325 -7.102 -2.587 1.00 0.00 C ATOM 656 O GLY A 14 -2.873 -7.250 -3.693 1.00 0.00 O ATOM 0 H GLY A 14 -4.589 -8.212 -1.999 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.688 -7.511 -0.537 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.757 -8.742 -1.367 1.00 0.00 H new ATOM 660 N CYS A 15 -1.516 -6.142 -2.331 1.00 0.00 N ATOM 661 CA CYS A 15 -1.192 -5.161 -3.310 1.00 0.00 C ATOM 662 C CYS A 15 0.242 -4.788 -3.193 1.00 0.00 C ATOM 663 O CYS A 15 0.880 -5.002 -2.143 1.00 0.00 O ATOM 664 CB CYS A 15 -2.061 -3.931 -3.140 1.00 0.00 C ATOM 665 SG CYS A 15 -2.008 -3.228 -1.466 1.00 0.00 S ATOM 0 H CYS A 15 -1.054 -6.010 -1.431 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.376 -5.581 -4.299 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.744 -3.171 -3.854 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.092 -4.188 -3.384 1.00 0.00 H new ATOM 670 N THR A 16 0.765 -4.257 -4.235 1.00 0.00 N ATOM 671 CA THR A 16 2.089 -3.843 -4.244 1.00 0.00 C ATOM 672 C THR A 16 2.197 -2.517 -3.576 1.00 0.00 C ATOM 673 O THR A 16 1.262 -1.731 -3.597 1.00 0.00 O ATOM 674 CB THR A 16 2.645 -3.795 -5.665 1.00 0.00 C ATOM 675 OG1 THR A 16 1.745 -3.072 -6.512 1.00 0.00 O ATOM 676 CG2 THR A 16 2.834 -5.193 -6.186 1.00 0.00 C ATOM 0 H THR A 16 0.266 -4.102 -5.111 1.00 0.00 H new ATOM 0 HA THR A 16 2.689 -4.566 -3.692 1.00 0.00 H new ATOM 0 HB THR A 16 3.610 -3.288 -5.657 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.106 -3.042 -7.423 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.231 -5.153 -7.200 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.533 -5.729 -5.544 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.875 -5.712 -6.192 1.00 0.00 H new ATOM 684 N LYS A 17 3.325 -2.276 -2.983 1.00 0.00 N ATOM 685 CA LYS A 17 3.609 -1.023 -2.292 1.00 0.00 C ATOM 686 C LYS A 17 3.510 0.101 -3.311 1.00 0.00 C ATOM 687 O LYS A 17 3.040 1.183 -3.016 1.00 0.00 O ATOM 688 CB LYS A 17 5.013 -1.092 -1.720 1.00 0.00 C ATOM 689 CG LYS A 17 5.323 -0.129 -0.587 1.00 0.00 C ATOM 690 CD LYS A 17 4.664 -0.547 0.730 1.00 0.00 C ATOM 691 CE LYS A 17 5.314 -1.814 1.302 1.00 0.00 C ATOM 692 NZ LYS A 17 6.727 -1.585 1.693 1.00 0.00 N ATOM 0 H LYS A 17 4.096 -2.944 -2.956 1.00 0.00 H new ATOM 0 HA LYS A 17 2.904 -0.848 -1.479 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.189 -2.107 -1.365 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.722 -0.910 -2.528 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.403 -0.071 -0.448 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.983 0.870 -0.859 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.746 0.264 1.453 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.601 -0.723 0.567 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.748 -2.152 2.170 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.268 -2.612 0.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.349 -2.184 1.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.971 -0.585 1.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.852 -1.824 2.697 1.00 0.00 H new ATOM 706 N ARG A 18 3.892 -0.240 -4.537 1.00 0.00 N ATOM 707 CA ARG A 18 3.822 0.637 -5.694 1.00 0.00 C ATOM 708 C ARG A 18 2.356 1.008 -5.981 1.00 0.00 C ATOM 709 O ARG A 18 2.050 2.113 -6.430 1.00 0.00 O ATOM 710 CB ARG A 18 4.408 -0.094 -6.911 1.00 0.00 C ATOM 711 CG ARG A 18 5.829 -0.629 -6.709 1.00 0.00 C ATOM 712 CD ARG A 18 6.338 -1.389 -7.937 1.00 0.00 C ATOM 713 NE ARG A 18 5.518 -2.578 -8.266 1.00 0.00 N ATOM 714 CZ ARG A 18 4.634 -2.653 -9.282 1.00 0.00 C ATOM 715 NH1 ARG A 18 4.426 -1.600 -10.077 1.00 0.00 N ATOM 716 NH2 ARG A 18 3.978 -3.787 -9.505 1.00 0.00 N ATOM 0 H ARG A 18 4.270 -1.162 -4.757 1.00 0.00 H new ATOM 0 HA ARG A 18 4.389 1.546 -5.496 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.753 -0.927 -7.168 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.408 0.587 -7.762 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.501 0.201 -6.493 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.848 -1.289 -5.841 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.351 -0.716 -8.794 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.367 -1.702 -7.762 1.00 0.00 H new ATOM 0 HE ARG A 18 5.631 -3.404 -7.679 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.937 -0.732 -9.918 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.756 -1.664 -10.843 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.144 -4.598 -8.909 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.309 -3.847 -10.273 1.00 0.00 H new ATOM 730 N SER A 19 1.462 0.091 -5.668 1.00 0.00 N ATOM 731 CA SER A 19 0.062 0.274 -5.880 1.00 0.00 C ATOM 732 C SER A 19 -0.479 1.237 -4.854 1.00 0.00 C ATOM 733 O SER A 19 -1.192 2.162 -5.207 1.00 0.00 O ATOM 734 CB SER A 19 -0.692 -1.073 -5.843 1.00 0.00 C ATOM 735 OG SER A 19 -2.095 -0.905 -6.069 1.00 0.00 O ATOM 0 H SER A 19 1.703 -0.810 -5.255 1.00 0.00 H new ATOM 0 HA SER A 19 -0.093 0.695 -6.873 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.280 -1.741 -6.599 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.535 -1.551 -4.876 1.00 0.00 H new ATOM 0 HG SER A 19 -2.538 -1.779 -6.040 1.00 0.00 H new ATOM 741 N LEU A 20 -0.123 1.061 -3.579 1.00 0.00 N ATOM 742 CA LEU A 20 -0.605 2.013 -2.566 1.00 0.00 C ATOM 743 C LEU A 20 0.030 3.337 -2.815 1.00 0.00 C ATOM 744 O LEU A 20 -0.571 4.359 -2.568 1.00 0.00 O ATOM 745 CB LEU A 20 -0.389 1.620 -1.077 1.00 0.00 C ATOM 746 CG LEU A 20 -0.723 0.196 -0.626 1.00 0.00 C ATOM 747 CD1 LEU A 20 0.389 -0.749 -0.938 1.00 0.00 C ATOM 748 CD2 LEU A 20 -0.999 0.164 0.845 1.00 0.00 C ATOM 0 H LEU A 20 0.469 0.307 -3.231 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.688 2.026 -2.690 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.659 1.803 -0.838 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.979 2.304 -0.468 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.612 -0.119 -1.173 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.119 -1.751 -0.605 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.566 -0.760 -2.013 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.295 -0.427 -0.424 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.235 -0.856 1.149 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.119 0.510 1.388 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.844 0.814 1.071 1.00 0.00 H new ATOM 760 N ALA A 21 1.217 3.302 -3.355 1.00 0.00 N ATOM 761 CA ALA A 21 1.956 4.509 -3.687 1.00 0.00 C ATOM 762 C ALA A 21 1.208 5.384 -4.677 1.00 0.00 C ATOM 763 O ALA A 21 1.147 6.592 -4.502 1.00 0.00 O ATOM 764 CB ALA A 21 3.336 4.183 -4.209 1.00 0.00 C ATOM 0 H ALA A 21 1.709 2.437 -3.582 1.00 0.00 H new ATOM 0 HA ALA A 21 2.062 5.074 -2.761 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.862 5.107 -4.448 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.892 3.635 -3.449 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.250 3.572 -5.107 1.00 0.00 H new ATOM 770 N ARG A 22 0.599 4.776 -5.687 1.00 0.00 N ATOM 771 CA ARG A 22 -0.113 5.561 -6.695 1.00 0.00 C ATOM 772 C ARG A 22 -1.474 6.021 -6.196 1.00 0.00 C ATOM 773 O ARG A 22 -2.073 6.928 -6.760 1.00 0.00 O ATOM 774 CB ARG A 22 -0.240 4.841 -8.052 1.00 0.00 C ATOM 775 CG ARG A 22 -0.993 3.525 -8.028 1.00 0.00 C ATOM 776 CD ARG A 22 -1.225 3.004 -9.438 1.00 0.00 C ATOM 777 NE ARG A 22 -1.877 1.685 -9.448 1.00 0.00 N ATOM 778 CZ ARG A 22 -3.113 1.428 -9.919 1.00 0.00 C ATOM 779 NH1 ARG A 22 -3.920 2.426 -10.281 1.00 0.00 N ATOM 780 NH2 ARG A 22 -3.550 0.177 -9.975 1.00 0.00 N ATOM 0 H ARG A 22 0.581 3.766 -5.832 1.00 0.00 H new ATOM 0 HA ARG A 22 0.504 6.443 -6.867 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.738 5.511 -8.753 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.762 4.659 -8.441 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.430 2.790 -7.453 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.950 3.659 -7.524 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.841 3.715 -9.988 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.270 2.938 -9.960 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.349 0.900 -9.067 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.603 3.392 -10.202 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.854 2.223 -10.637 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.951 -0.587 -9.662 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.485 -0.021 -10.331 1.00 0.00 H new ATOM 794 N PHE A 23 -1.954 5.407 -5.140 1.00 0.00 N ATOM 795 CA PHE A 23 -3.229 5.809 -4.576 1.00 0.00 C ATOM 796 C PHE A 23 -3.032 6.837 -3.499 1.00 0.00 C ATOM 797 O PHE A 23 -3.770 7.817 -3.419 1.00 0.00 O ATOM 798 CB PHE A 23 -4.048 4.627 -4.069 1.00 0.00 C ATOM 799 CG PHE A 23 -4.667 3.803 -5.167 1.00 0.00 C ATOM 800 CD1 PHE A 23 -5.867 4.183 -5.734 1.00 0.00 C ATOM 801 CD2 PHE A 23 -4.055 2.658 -5.625 1.00 0.00 C ATOM 802 CE1 PHE A 23 -6.438 3.433 -6.740 1.00 0.00 C ATOM 803 CE2 PHE A 23 -4.618 1.904 -6.627 1.00 0.00 C ATOM 804 CZ PHE A 23 -5.811 2.292 -7.187 1.00 0.00 C ATOM 0 H PHE A 23 -1.491 4.637 -4.657 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.807 6.258 -5.384 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.408 3.986 -3.463 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.838 4.997 -3.416 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.363 5.077 -5.386 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.117 2.347 -5.190 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.377 3.740 -7.177 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.124 1.008 -6.973 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.256 1.703 -7.976 1.00 0.00 H new ATOM 814 N CYS A 24 -2.051 6.594 -2.683 1.00 0.00 N ATOM 815 CA CYS A 24 -1.638 7.511 -1.631 1.00 0.00 C ATOM 816 C CYS A 24 -1.151 8.837 -2.243 1.00 0.00 C ATOM 817 O CYS A 24 -1.847 9.854 -2.174 1.00 0.00 O ATOM 818 CB CYS A 24 -0.553 6.851 -0.747 1.00 0.00 C ATOM 819 SG CYS A 24 0.192 7.914 0.541 1.00 0.00 S ATOM 0 H CYS A 24 -1.496 5.739 -2.720 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.492 7.738 -0.992 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.990 5.979 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.244 6.488 -1.396 1.00 0.00 H new HETATM 824 N NH2 A 25 0.015 8.831 -2.852 1.00 0.00 N TER 827 NH2 A 25