USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=14 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 Single : A 1 PCA N :NH3+ 180:sc= -0.247 (180deg=-0.247) USER MOD Single : A 3 TYR OH : rot 38:sc= 1.24 USER MOD Single : A 4 SER OG : rot 180:sc=0.000561 USER MOD Single : A 8 ASN : amide:sc= 1.13 K(o=1.1,f=-0.081) USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= -0.021 (180deg=-0.261) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.368 F(o=-1.2,f=0.37) USER MOD Single : A 16 THR OG1 : rot 130:sc= -0.648 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0878 USER MOD Single : B 1 ASP N :NH3+ -161:sc= 1.1 (180deg=0.4) USER MOD Single : B 2 SER OG : rot 180:sc= 0.0223 USER MOD Single : B 4 MET CE :methyl -150:sc= 0 (180deg=-0.503) USER MOD Single : B 9 LYS NZ :NH3+ -137:sc= 1.19 (180deg=-0.358) USER MOD Single : B 19 GLN : amide:sc= -0.638 K(o=-0.64,f=-1.1) USER MOD Single : B 25 MET CE :methyl 171:sc=-0.00522 (180deg=-0.145) USER MOD Single : B 26 SER OG : rot -4:sc= 1.19 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 13.317 3.479 -4.496 1.00 0.00 N ATOM 2 CA ASP B 1 12.282 2.714 -5.221 1.00 0.00 C ATOM 3 C ASP B 1 12.414 1.219 -5.013 1.00 0.00 C ATOM 4 O ASP B 1 11.516 0.477 -5.375 1.00 0.00 O ATOM 5 CB ASP B 1 12.358 2.990 -6.713 1.00 0.00 C ATOM 6 CG ASP B 1 11.938 4.373 -7.094 1.00 0.00 C ATOM 7 OD1 ASP B 1 12.643 5.336 -6.755 1.00 0.00 O ATOM 8 OD2 ASP B 1 10.888 4.538 -7.721 1.00 0.00 O ATOM 0 H1 ASP B 1 13.012 4.468 -4.397 1.00 0.00 H new ATOM 0 H2 ASP B 1 13.458 3.064 -3.553 1.00 0.00 H new ATOM 0 H3 ASP B 1 14.211 3.444 -5.027 1.00 0.00 H new ATOM 0 HA ASP B 1 11.325 3.042 -4.816 1.00 0.00 H new ATOM 0 HB2 ASP B 1 13.381 2.825 -7.052 1.00 0.00 H new ATOM 0 HB3 ASP B 1 11.728 2.272 -7.238 1.00 0.00 H new ATOM 15 N SER B 2 13.500 0.765 -4.391 1.00 0.00 N ATOM 16 CA SER B 2 13.768 -0.679 -4.209 1.00 0.00 C ATOM 17 C SER B 2 12.662 -1.377 -3.425 1.00 0.00 C ATOM 18 O SER B 2 12.398 -2.568 -3.580 1.00 0.00 O ATOM 19 CB SER B 2 15.099 -0.848 -3.507 1.00 0.00 C ATOM 20 OG SER B 2 16.063 0.044 -4.058 1.00 0.00 O ATOM 0 H SER B 2 14.219 1.373 -3.999 1.00 0.00 H new ATOM 0 HA SER B 2 13.800 -1.147 -5.193 1.00 0.00 H new ATOM 0 HB2 SER B 2 14.983 -0.656 -2.440 1.00 0.00 H new ATOM 0 HB3 SER B 2 15.444 -1.877 -3.610 1.00 0.00 H new ATOM 0 HG SER B 2 16.919 -0.073 -3.595 1.00 0.00 H new ATOM 26 N TRP B 3 12.017 -0.607 -2.648 1.00 0.00 N ATOM 27 CA TRP B 3 10.945 -1.054 -1.784 1.00 0.00 C ATOM 28 C TRP B 3 9.603 -1.131 -2.510 1.00 0.00 C ATOM 29 O TRP B 3 8.705 -1.811 -2.053 1.00 0.00 O ATOM 30 CB TRP B 3 10.825 -0.133 -0.541 1.00 0.00 C ATOM 31 CG TRP B 3 10.772 1.346 -0.857 1.00 0.00 C ATOM 32 CD1 TRP B 3 11.790 2.234 -0.743 1.00 0.00 C ATOM 33 CD2 TRP B 3 9.648 2.095 -1.343 1.00 0.00 C ATOM 34 NE1 TRP B 3 11.381 3.479 -1.139 1.00 0.00 N ATOM 35 CE2 TRP B 3 10.065 3.422 -1.506 1.00 0.00 C ATOM 36 CE3 TRP B 3 8.340 1.765 -1.656 1.00 0.00 C ATOM 37 CZ2 TRP B 3 9.211 4.416 -1.975 1.00 0.00 C ATOM 38 CZ3 TRP B 3 7.497 2.731 -2.120 1.00 0.00 C ATOM 39 CH2 TRP B 3 7.928 4.051 -2.281 1.00 0.00 C ATOM 0 H TRP B 3 12.208 0.392 -2.574 1.00 0.00 H new ATOM 0 HA TRP B 3 11.200 -2.064 -1.463 1.00 0.00 H new ATOM 0 HB2 TRP B 3 9.926 -0.406 0.012 1.00 0.00 H new ATOM 0 HB3 TRP B 3 11.673 -0.321 0.117 1.00 0.00 H new ATOM 0 HD1 TRP B 3 12.782 1.994 -0.390 1.00 0.00 H new ATOM 0 HE1 TRP B 3 11.965 4.315 -1.157 1.00 0.00 H new ATOM 0 HE3 TRP B 3 7.990 0.751 -1.534 1.00 0.00 H new ATOM 0 HZ2 TRP B 3 9.548 5.435 -2.093 1.00 0.00 H new ATOM 0 HZ3 TRP B 3 6.478 2.472 -2.368 1.00 0.00 H new ATOM 0 HH2 TRP B 3 7.238 4.794 -2.653 1.00 0.00 H new ATOM 50 N MET B 4 9.475 -0.453 -3.661 1.00 0.00 N ATOM 51 CA MET B 4 8.161 -0.346 -4.296 1.00 0.00 C ATOM 52 C MET B 4 7.793 -1.604 -5.023 1.00 0.00 C ATOM 53 O MET B 4 6.616 -1.898 -5.209 1.00 0.00 O ATOM 54 CB MET B 4 8.007 0.892 -5.206 1.00 0.00 C ATOM 55 CG MET B 4 8.754 0.844 -6.528 1.00 0.00 C ATOM 56 SD MET B 4 8.363 2.256 -7.575 1.00 0.00 S ATOM 57 CE MET B 4 9.329 1.865 -9.036 1.00 0.00 C ATOM 0 H MET B 4 10.237 0.013 -4.153 1.00 0.00 H new ATOM 0 HA MET B 4 7.455 -0.205 -3.478 1.00 0.00 H new ATOM 0 HB2 MET B 4 6.947 1.035 -5.415 1.00 0.00 H new ATOM 0 HB3 MET B 4 8.343 1.769 -4.653 1.00 0.00 H new ATOM 0 HG2 MET B 4 9.827 0.820 -6.338 1.00 0.00 H new ATOM 0 HG3 MET B 4 8.503 -0.077 -7.053 1.00 0.00 H new ATOM 0 HE1 MET B 4 9.638 2.788 -9.526 1.00 0.00 H new ATOM 0 HE2 MET B 4 10.212 1.295 -8.747 1.00 0.00 H new ATOM 0 HE3 MET B 4 8.725 1.274 -9.724 1.00 0.00 H new ATOM 67 N GLU B 5 8.782 -2.355 -5.421 1.00 0.00 N ATOM 68 CA GLU B 5 8.527 -3.603 -6.070 1.00 0.00 C ATOM 69 C GLU B 5 8.320 -4.651 -5.005 1.00 0.00 C ATOM 70 O GLU B 5 9.262 -5.344 -4.590 1.00 0.00 O ATOM 71 CB GLU B 5 9.652 -3.979 -7.018 1.00 0.00 C ATOM 72 CG GLU B 5 9.890 -2.952 -8.104 1.00 0.00 C ATOM 73 CD GLU B 5 10.923 -3.400 -9.085 1.00 0.00 C ATOM 74 OE1 GLU B 5 10.560 -4.066 -10.077 1.00 0.00 O ATOM 75 OE2 GLU B 5 12.123 -3.100 -8.893 1.00 0.00 O ATOM 0 H GLU B 5 9.768 -2.122 -5.306 1.00 0.00 H new ATOM 0 HA GLU B 5 7.630 -3.523 -6.684 1.00 0.00 H new ATOM 0 HB2 GLU B 5 10.570 -4.112 -6.446 1.00 0.00 H new ATOM 0 HB3 GLU B 5 9.423 -4.939 -7.480 1.00 0.00 H new ATOM 0 HG2 GLU B 5 8.954 -2.756 -8.628 1.00 0.00 H new ATOM 0 HG3 GLU B 5 10.205 -2.012 -7.651 1.00 0.00 H new ATOM 82 N GLU B 6 7.119 -4.700 -4.508 1.00 0.00 N ATOM 83 CA GLU B 6 6.767 -5.549 -3.424 1.00 0.00 C ATOM 84 C GLU B 6 5.277 -5.777 -3.463 1.00 0.00 C ATOM 85 O GLU B 6 4.537 -5.014 -4.095 1.00 0.00 O ATOM 86 CB GLU B 6 7.123 -4.846 -2.107 1.00 0.00 C ATOM 87 CG GLU B 6 6.969 -5.686 -0.847 1.00 0.00 C ATOM 88 CD GLU B 6 7.788 -6.937 -0.875 1.00 0.00 C ATOM 89 OE1 GLU B 6 7.340 -7.943 -1.455 1.00 0.00 O ATOM 90 OE2 GLU B 6 8.892 -6.936 -0.317 1.00 0.00 O ATOM 0 H GLU B 6 6.345 -4.136 -4.858 1.00 0.00 H new ATOM 0 HA GLU B 6 7.300 -6.497 -3.497 1.00 0.00 H new ATOM 0 HB2 GLU B 6 8.155 -4.502 -2.168 1.00 0.00 H new ATOM 0 HB3 GLU B 6 6.497 -3.959 -2.009 1.00 0.00 H new ATOM 0 HG2 GLU B 6 7.257 -5.089 0.018 1.00 0.00 H new ATOM 0 HG3 GLU B 6 5.919 -5.949 -0.718 1.00 0.00 H new ATOM 97 N VAL B 7 4.863 -6.773 -2.766 1.00 0.00 N ATOM 98 CA VAL B 7 3.486 -7.123 -2.605 1.00 0.00 C ATOM 99 C VAL B 7 3.265 -7.481 -1.142 1.00 0.00 C ATOM 100 O VAL B 7 3.982 -8.309 -0.577 1.00 0.00 O ATOM 101 CB VAL B 7 3.026 -8.278 -3.571 1.00 0.00 C ATOM 102 CG1 VAL B 7 3.882 -9.532 -3.421 1.00 0.00 C ATOM 103 CG2 VAL B 7 1.541 -8.608 -3.375 1.00 0.00 C ATOM 0 H VAL B 7 5.497 -7.398 -2.268 1.00 0.00 H new ATOM 0 HA VAL B 7 2.867 -6.270 -2.882 1.00 0.00 H new ATOM 0 HB VAL B 7 3.165 -7.911 -4.588 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.526 -10.300 -4.108 1.00 0.00 H new ATOM 0 HG12 VAL B 7 4.920 -9.293 -3.651 1.00 0.00 H new ATOM 0 HG13 VAL B 7 3.812 -9.900 -2.397 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.253 -9.409 -4.056 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.372 -8.928 -2.347 1.00 0.00 H new ATOM 0 HG23 VAL B 7 0.941 -7.722 -3.583 1.00 0.00 H new ATOM 113 N ILE B 8 2.345 -6.814 -0.525 1.00 0.00 N ATOM 114 CA ILE B 8 2.049 -7.018 0.870 1.00 0.00 C ATOM 115 C ILE B 8 0.581 -7.312 1.001 1.00 0.00 C ATOM 116 O ILE B 8 -0.162 -7.194 0.027 1.00 0.00 O ATOM 117 CB ILE B 8 2.412 -5.772 1.742 1.00 0.00 C ATOM 118 CG1 ILE B 8 1.613 -4.538 1.278 1.00 0.00 C ATOM 119 CG2 ILE B 8 3.919 -5.504 1.716 1.00 0.00 C ATOM 120 CD1 ILE B 8 1.932 -3.251 2.024 1.00 0.00 C ATOM 0 H ILE B 8 1.767 -6.103 -0.973 1.00 0.00 H new ATOM 0 HA ILE B 8 2.653 -7.850 1.232 1.00 0.00 H new ATOM 0 HB ILE B 8 2.136 -5.983 2.775 1.00 0.00 H new ATOM 0 HG12 ILE B 8 1.800 -4.381 0.216 1.00 0.00 H new ATOM 0 HG13 ILE B 8 0.549 -4.750 1.387 1.00 0.00 H new ATOM 0 HG21 ILE B 8 4.144 -4.632 2.330 1.00 0.00 H new ATOM 0 HG22 ILE B 8 4.450 -6.371 2.109 1.00 0.00 H new ATOM 0 HG23 ILE B 8 4.238 -5.317 0.691 1.00 0.00 H new ATOM 0 HD11 ILE B 8 1.321 -2.440 1.628 1.00 0.00 H new ATOM 0 HD12 ILE B 8 1.717 -3.382 3.084 1.00 0.00 H new ATOM 0 HD13 ILE B 8 2.987 -3.008 1.895 1.00 0.00 H new ATOM 132 N LYS B 9 0.167 -7.678 2.160 1.00 0.00 N ATOM 133 CA LYS B 9 -1.211 -7.984 2.396 1.00 0.00 C ATOM 134 C LYS B 9 -1.648 -7.361 3.712 1.00 0.00 C ATOM 135 O LYS B 9 -1.699 -8.024 4.764 1.00 0.00 O ATOM 136 CB LYS B 9 -1.451 -9.500 2.387 1.00 0.00 C ATOM 137 CG LYS B 9 -2.910 -9.900 2.470 1.00 0.00 C ATOM 138 CD LYS B 9 -3.069 -11.401 2.569 1.00 0.00 C ATOM 139 CE LYS B 9 -4.532 -11.796 2.621 1.00 0.00 C ATOM 140 NZ LYS B 9 -5.235 -11.228 3.798 1.00 0.00 N ATOM 0 H LYS B 9 0.769 -7.776 2.978 1.00 0.00 H new ATOM 0 HA LYS B 9 -1.812 -7.562 1.591 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -1.023 -9.919 1.476 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -0.916 -9.946 3.225 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -3.369 -9.427 3.338 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -3.439 -9.534 1.590 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -2.591 -11.877 1.713 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -2.560 -11.765 3.461 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -5.028 -11.461 1.710 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -4.610 -12.883 2.645 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -5.848 -11.954 4.220 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -4.536 -10.913 4.501 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -5.814 -10.418 3.499 1.00 0.00 H new ATOM 154 N LEU B 10 -1.878 -6.079 3.675 1.00 0.00 N ATOM 155 CA LEU B 10 -2.310 -5.344 4.845 1.00 0.00 C ATOM 156 C LEU B 10 -3.729 -4.965 4.714 1.00 0.00 C ATOM 157 O LEU B 10 -4.326 -5.110 3.649 1.00 0.00 O ATOM 158 CB LEU B 10 -1.454 -4.105 5.132 1.00 0.00 C ATOM 159 CG LEU B 10 -0.163 -4.323 5.929 1.00 0.00 C ATOM 160 CD1 LEU B 10 0.766 -5.309 5.258 1.00 0.00 C ATOM 161 CD2 LEU B 10 0.556 -3.017 6.156 1.00 0.00 C ATOM 0 H LEU B 10 -1.773 -5.508 2.836 1.00 0.00 H new ATOM 0 HA LEU B 10 -2.183 -6.013 5.696 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -1.191 -3.646 4.179 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -2.069 -3.386 5.673 1.00 0.00 H new ATOM 0 HG LEU B 10 -0.457 -4.744 6.890 1.00 0.00 H new ATOM 0 HD11 LEU B 10 1.666 -5.429 5.861 1.00 0.00 H new ATOM 0 HD12 LEU B 10 0.264 -6.272 5.158 1.00 0.00 H new ATOM 0 HD13 LEU B 10 1.038 -4.938 4.270 1.00 0.00 H new ATOM 0 HD21 LEU B 10 1.469 -3.198 6.724 1.00 0.00 H new ATOM 0 HD22 LEU B 10 0.809 -2.569 5.195 1.00 0.00 H new ATOM 0 HD23 LEU B 10 -0.089 -2.338 6.714 1.00 0.00 H new ATOM 173 N CYS B 11 -4.270 -4.459 5.765 1.00 0.00 N ATOM 174 CA CYS B 11 -5.663 -4.142 5.782 1.00 0.00 C ATOM 175 C CYS B 11 -5.947 -3.183 6.885 1.00 0.00 C ATOM 176 O CYS B 11 -5.100 -2.977 7.777 1.00 0.00 O ATOM 177 CB CYS B 11 -6.472 -5.440 5.922 1.00 0.00 C ATOM 178 SG CYS B 11 -8.296 -5.299 5.962 1.00 0.00 S ATOM 0 H CYS B 11 -3.771 -4.253 6.630 1.00 0.00 H new ATOM 0 HA CYS B 11 -5.956 -3.661 4.849 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -6.203 -6.095 5.093 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -6.153 -5.938 6.838 1.00 0.00 H new ATOM 183 N GLY B 12 -7.094 -2.567 6.789 1.00 0.00 N ATOM 184 CA GLY B 12 -7.557 -1.612 7.761 1.00 0.00 C ATOM 185 C GLY B 12 -6.583 -0.493 7.997 1.00 0.00 C ATOM 186 O GLY B 12 -6.042 0.115 7.047 1.00 0.00 O ATOM 0 H GLY B 12 -7.746 -2.717 6.019 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.507 -1.195 7.428 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -7.747 -2.125 8.704 1.00 0.00 H new ATOM 190 N ARG B 13 -6.303 -0.276 9.247 1.00 0.00 N ATOM 191 CA ARG B 13 -5.425 0.775 9.681 1.00 0.00 C ATOM 192 C ARG B 13 -3.999 0.520 9.256 1.00 0.00 C ATOM 193 O ARG B 13 -3.289 1.458 8.946 1.00 0.00 O ATOM 194 CB ARG B 13 -5.472 0.947 11.185 1.00 0.00 C ATOM 195 CG ARG B 13 -6.819 1.351 11.746 1.00 0.00 C ATOM 196 CD ARG B 13 -6.754 1.432 13.257 1.00 0.00 C ATOM 197 NE ARG B 13 -6.354 0.145 13.852 1.00 0.00 N ATOM 198 CZ ARG B 13 -5.779 -0.006 15.051 1.00 0.00 C ATOM 199 NH1 ARG B 13 -5.481 1.056 15.787 1.00 0.00 N ATOM 200 NH2 ARG B 13 -5.478 -1.220 15.499 1.00 0.00 N ATOM 0 H ARG B 13 -6.685 -0.834 10.011 1.00 0.00 H new ATOM 0 HA ARG B 13 -5.777 1.690 9.205 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -5.168 0.010 11.651 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -4.737 1.699 11.472 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -7.117 2.316 11.335 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -7.578 0.628 11.446 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -6.044 2.205 13.550 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -7.727 1.728 13.648 1.00 0.00 H new ATOM 0 HE ARG B 13 -6.529 -0.699 13.306 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -5.690 1.992 15.440 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -5.043 0.937 16.700 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -5.685 -2.040 14.929 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -5.040 -1.332 16.413 1.00 0.00 H new ATOM 214 N GLU B 14 -3.579 -0.754 9.193 1.00 0.00 N ATOM 215 CA GLU B 14 -2.204 -1.057 8.839 1.00 0.00 C ATOM 216 C GLU B 14 -1.949 -0.713 7.414 1.00 0.00 C ATOM 217 O GLU B 14 -0.877 -0.245 7.059 1.00 0.00 O ATOM 218 CB GLU B 14 -1.854 -2.508 9.095 1.00 0.00 C ATOM 219 CG GLU B 14 -1.818 -2.877 10.555 1.00 0.00 C ATOM 220 CD GLU B 14 -1.209 -4.225 10.781 1.00 0.00 C ATOM 221 OE1 GLU B 14 -1.933 -5.241 10.733 1.00 0.00 O ATOM 222 OE2 GLU B 14 0.015 -4.295 11.032 1.00 0.00 O ATOM 0 H GLU B 14 -4.166 -1.567 9.380 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.565 -0.449 9.479 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -2.581 -3.142 8.588 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -0.881 -2.721 8.652 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -1.249 -2.126 11.104 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -2.831 -2.866 10.956 1.00 0.00 H new ATOM 229 N LEU B 15 -2.960 -0.893 6.613 1.00 0.00 N ATOM 230 CA LEU B 15 -2.876 -0.598 5.212 1.00 0.00 C ATOM 231 C LEU B 15 -2.715 0.907 5.024 1.00 0.00 C ATOM 232 O LEU B 15 -1.898 1.360 4.230 1.00 0.00 O ATOM 233 CB LEU B 15 -4.130 -1.098 4.521 1.00 0.00 C ATOM 234 CG LEU B 15 -4.121 -1.088 3.008 1.00 0.00 C ATOM 235 CD1 LEU B 15 -2.998 -1.954 2.491 1.00 0.00 C ATOM 236 CD2 LEU B 15 -5.434 -1.600 2.491 1.00 0.00 C ATOM 0 H LEU B 15 -3.867 -1.249 6.914 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.013 -1.097 4.772 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -4.318 -2.119 4.854 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.970 -0.492 4.860 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.969 -0.066 2.661 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.000 -1.940 1.401 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.045 -1.571 2.857 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.137 -2.977 2.841 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -5.424 -1.591 1.401 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -5.592 -2.619 2.844 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -6.241 -0.962 2.852 1.00 0.00 H new ATOM 248 N VAL B 16 -3.448 1.667 5.824 1.00 0.00 N ATOM 249 CA VAL B 16 -3.354 3.126 5.812 1.00 0.00 C ATOM 250 C VAL B 16 -1.988 3.550 6.355 1.00 0.00 C ATOM 251 O VAL B 16 -1.361 4.452 5.819 1.00 0.00 O ATOM 252 CB VAL B 16 -4.490 3.778 6.655 1.00 0.00 C ATOM 253 CG1 VAL B 16 -4.403 5.301 6.634 1.00 0.00 C ATOM 254 CG2 VAL B 16 -5.849 3.324 6.157 1.00 0.00 C ATOM 0 H VAL B 16 -4.121 1.297 6.496 1.00 0.00 H new ATOM 0 HA VAL B 16 -3.467 3.470 4.784 1.00 0.00 H new ATOM 0 HB VAL B 16 -4.362 3.450 7.687 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -5.212 5.720 7.233 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -3.445 5.616 7.047 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -4.490 5.656 5.607 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -6.631 3.789 6.758 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.970 3.616 5.114 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.924 2.240 6.241 1.00 0.00 H new ATOM 264 N ARG B 17 -1.531 2.867 7.401 1.00 0.00 N ATOM 265 CA ARG B 17 -0.211 3.108 7.989 1.00 0.00 C ATOM 266 C ARG B 17 0.879 2.925 6.955 1.00 0.00 C ATOM 267 O ARG B 17 1.760 3.772 6.827 1.00 0.00 O ATOM 268 CB ARG B 17 0.046 2.197 9.195 1.00 0.00 C ATOM 269 CG ARG B 17 -0.754 2.544 10.441 1.00 0.00 C ATOM 270 CD ARG B 17 -0.589 1.482 11.525 1.00 0.00 C ATOM 271 NE ARG B 17 0.812 1.257 11.902 1.00 0.00 N ATOM 272 CZ ARG B 17 1.269 0.174 12.559 1.00 0.00 C ATOM 273 NH1 ARG B 17 0.433 -0.798 12.942 1.00 0.00 N ATOM 274 NH2 ARG B 17 2.558 0.087 12.846 1.00 0.00 N ATOM 0 H ARG B 17 -2.062 2.131 7.866 1.00 0.00 H new ATOM 0 HA ARG B 17 -0.195 4.140 8.339 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -0.180 1.169 8.910 1.00 0.00 H new ATOM 0 HB3 ARG B 17 1.107 2.234 9.440 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -0.430 3.511 10.825 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -1.808 2.641 10.182 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -1.153 1.782 12.408 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -1.020 0.544 11.175 1.00 0.00 H new ATOM 0 HE ARG B 17 1.490 1.975 11.647 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -0.563 -0.724 12.737 1.00 0.00 H new ATOM 0 HH12 ARG B 17 0.792 -1.613 13.439 1.00 0.00 H new ATOM 0 HH21 ARG B 17 3.194 0.835 12.570 1.00 0.00 H new ATOM 0 HH22 ARG B 17 2.916 -0.728 13.343 1.00 0.00 H new ATOM 288 N ALA B 18 0.789 1.843 6.213 1.00 0.00 N ATOM 289 CA ALA B 18 1.734 1.541 5.144 1.00 0.00 C ATOM 290 C ALA B 18 1.677 2.621 4.079 1.00 0.00 C ATOM 291 O ALA B 18 2.703 3.119 3.640 1.00 0.00 O ATOM 292 CB ALA B 18 1.436 0.183 4.536 1.00 0.00 C ATOM 0 H ALA B 18 0.058 1.141 6.329 1.00 0.00 H new ATOM 0 HA ALA B 18 2.739 1.514 5.565 1.00 0.00 H new ATOM 0 HB1 ALA B 18 2.152 -0.024 3.740 1.00 0.00 H new ATOM 0 HB2 ALA B 18 1.516 -0.585 5.305 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.426 0.182 4.125 1.00 0.00 H new ATOM 298 N GLN B 19 0.467 2.991 3.697 1.00 0.00 N ATOM 299 CA GLN B 19 0.224 4.056 2.733 1.00 0.00 C ATOM 300 C GLN B 19 0.886 5.365 3.166 1.00 0.00 C ATOM 301 O GLN B 19 1.645 5.974 2.412 1.00 0.00 O ATOM 302 CB GLN B 19 -1.271 4.267 2.589 1.00 0.00 C ATOM 303 CG GLN B 19 -1.932 3.226 1.737 1.00 0.00 C ATOM 304 CD GLN B 19 -3.387 3.467 1.496 1.00 0.00 C ATOM 305 OE1 GLN B 19 -4.088 4.052 2.315 1.00 0.00 O ATOM 306 NE2 GLN B 19 -3.852 3.023 0.364 1.00 0.00 N ATOM 0 H GLN B 19 -0.386 2.557 4.050 1.00 0.00 H new ATOM 0 HA GLN B 19 0.658 3.759 1.778 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -1.729 4.263 3.578 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -1.453 5.251 2.157 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.419 3.179 0.777 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -1.810 2.252 2.212 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -3.233 2.542 -0.288 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -4.836 3.156 0.129 1.00 0.00 H new ATOM 315 N ILE B 20 0.587 5.783 4.380 1.00 0.00 N ATOM 316 CA ILE B 20 1.174 6.989 4.969 1.00 0.00 C ATOM 317 C ILE B 20 2.708 6.877 5.027 1.00 0.00 C ATOM 318 O ILE B 20 3.412 7.855 4.778 1.00 0.00 O ATOM 319 CB ILE B 20 0.599 7.291 6.397 1.00 0.00 C ATOM 320 CG1 ILE B 20 -0.930 7.502 6.349 1.00 0.00 C ATOM 321 CG2 ILE B 20 1.279 8.507 7.033 1.00 0.00 C ATOM 322 CD1 ILE B 20 -1.387 8.654 5.469 1.00 0.00 C ATOM 0 H ILE B 20 -0.070 5.301 4.994 1.00 0.00 H new ATOM 0 HA ILE B 20 0.902 7.823 4.322 1.00 0.00 H new ATOM 0 HB ILE B 20 0.811 6.420 7.018 1.00 0.00 H new ATOM 0 HG12 ILE B 20 -1.398 6.584 5.994 1.00 0.00 H new ATOM 0 HG13 ILE B 20 -1.291 7.672 7.363 1.00 0.00 H new ATOM 0 HG21 ILE B 20 0.855 8.686 8.021 1.00 0.00 H new ATOM 0 HG22 ILE B 20 2.349 8.319 7.126 1.00 0.00 H new ATOM 0 HG23 ILE B 20 1.118 9.383 6.405 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -2.474 8.725 5.498 1.00 0.00 H new ATOM 0 HD12 ILE B 20 -0.953 9.585 5.834 1.00 0.00 H new ATOM 0 HD13 ILE B 20 -1.062 8.480 4.443 1.00 0.00 H new ATOM 334 N ALA B 21 3.208 5.677 5.311 1.00 0.00 N ATOM 335 CA ALA B 21 4.646 5.423 5.363 1.00 0.00 C ATOM 336 C ALA B 21 5.273 5.648 4.000 1.00 0.00 C ATOM 337 O ALA B 21 6.356 6.225 3.901 1.00 0.00 O ATOM 338 CB ALA B 21 4.943 4.014 5.858 1.00 0.00 C ATOM 0 H ALA B 21 2.633 4.858 5.510 1.00 0.00 H new ATOM 0 HA ALA B 21 5.084 6.126 6.072 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.021 3.858 5.885 1.00 0.00 H new ATOM 0 HB2 ALA B 21 4.533 3.886 6.860 1.00 0.00 H new ATOM 0 HB3 ALA B 21 4.488 3.288 5.184 1.00 0.00 H new ATOM 344 N ILE B 22 4.567 5.212 2.956 1.00 0.00 N ATOM 345 CA ILE B 22 4.998 5.403 1.576 1.00 0.00 C ATOM 346 C ILE B 22 5.130 6.879 1.288 1.00 0.00 C ATOM 347 O ILE B 22 6.185 7.361 0.923 1.00 0.00 O ATOM 348 CB ILE B 22 3.961 4.853 0.547 1.00 0.00 C ATOM 349 CG1 ILE B 22 3.672 3.369 0.736 1.00 0.00 C ATOM 350 CG2 ILE B 22 4.432 5.118 -0.878 1.00 0.00 C ATOM 351 CD1 ILE B 22 4.851 2.481 0.503 1.00 0.00 C ATOM 0 H ILE B 22 3.680 4.716 3.046 1.00 0.00 H new ATOM 0 HA ILE B 22 5.942 4.868 1.472 1.00 0.00 H new ATOM 0 HB ILE B 22 3.028 5.386 0.728 1.00 0.00 H new ATOM 0 HG12 ILE B 22 3.305 3.208 1.750 1.00 0.00 H new ATOM 0 HG13 ILE B 22 2.871 3.077 0.057 1.00 0.00 H new ATOM 0 HG21 ILE B 22 3.697 4.728 -1.582 1.00 0.00 H new ATOM 0 HG22 ILE B 22 4.546 6.191 -1.030 1.00 0.00 H new ATOM 0 HG23 ILE B 22 5.390 4.624 -1.042 1.00 0.00 H new ATOM 0 HD11 ILE B 22 4.560 1.442 0.658 1.00 0.00 H new ATOM 0 HD12 ILE B 22 5.207 2.610 -0.519 1.00 0.00 H new ATOM 0 HD13 ILE B 22 5.647 2.743 1.200 1.00 0.00 H new ATOM 363 N CYS B 23 4.069 7.593 1.543 1.00 0.00 N ATOM 364 CA CYS B 23 3.963 8.986 1.161 1.00 0.00 C ATOM 365 C CYS B 23 4.793 9.883 2.052 1.00 0.00 C ATOM 366 O CYS B 23 5.230 10.966 1.650 1.00 0.00 O ATOM 367 CB CYS B 23 2.519 9.371 1.288 1.00 0.00 C ATOM 368 SG CYS B 23 1.398 8.413 0.216 1.00 0.00 S ATOM 0 H CYS B 23 3.246 7.229 2.024 1.00 0.00 H new ATOM 0 HA CYS B 23 4.333 9.108 0.143 1.00 0.00 H new ATOM 0 HB2 CYS B 23 2.210 9.244 2.325 1.00 0.00 H new ATOM 0 HB3 CYS B 23 2.414 10.430 1.052 1.00 0.00 H new ATOM 373 N GLY B 24 5.035 9.416 3.218 1.00 0.00 N ATOM 374 CA GLY B 24 5.877 10.111 4.149 1.00 0.00 C ATOM 375 C GLY B 24 7.339 9.842 3.906 1.00 0.00 C ATOM 376 O GLY B 24 8.190 10.623 4.310 1.00 0.00 O ATOM 0 H GLY B 24 4.658 8.535 3.568 1.00 0.00 H new ATOM 0 HA2 GLY B 24 5.690 11.182 4.076 1.00 0.00 H new ATOM 0 HA3 GLY B 24 5.618 9.811 5.164 1.00 0.00 H new ATOM 380 N MET B 25 7.640 8.752 3.236 1.00 0.00 N ATOM 381 CA MET B 25 8.998 8.388 2.985 1.00 0.00 C ATOM 382 C MET B 25 9.150 7.648 1.667 1.00 0.00 C ATOM 383 O MET B 25 9.158 6.416 1.605 1.00 0.00 O ATOM 384 CB MET B 25 9.613 7.609 4.166 1.00 0.00 C ATOM 385 CG MET B 25 11.038 7.140 3.923 1.00 0.00 C ATOM 386 SD MET B 25 12.147 8.476 3.409 1.00 0.00 S ATOM 387 CE MET B 25 12.114 9.536 4.851 1.00 0.00 C ATOM 0 H MET B 25 6.950 8.104 2.857 1.00 0.00 H new ATOM 0 HA MET B 25 9.566 9.314 2.892 1.00 0.00 H new ATOM 0 HB2 MET B 25 9.596 8.242 5.053 1.00 0.00 H new ATOM 0 HB3 MET B 25 8.988 6.742 4.381 1.00 0.00 H new ATOM 0 HG2 MET B 25 11.425 6.685 4.835 1.00 0.00 H new ATOM 0 HG3 MET B 25 11.033 6.365 3.157 1.00 0.00 H new ATOM 0 HE1 MET B 25 12.870 10.314 4.748 1.00 0.00 H new ATOM 0 HE2 MET B 25 11.130 9.996 4.942 1.00 0.00 H new ATOM 0 HE3 MET B 25 12.322 8.944 5.742 1.00 0.00 H new ATOM 397 N SER B 26 9.166 8.410 0.609 1.00 0.00 N ATOM 398 CA SER B 26 9.437 7.880 -0.713 1.00 0.00 C ATOM 399 C SER B 26 10.863 8.212 -1.106 1.00 0.00 C ATOM 400 O SER B 26 11.353 7.836 -2.169 1.00 0.00 O ATOM 401 CB SER B 26 8.463 8.449 -1.737 1.00 0.00 C ATOM 402 OG SER B 26 7.120 8.180 -1.380 1.00 0.00 O ATOM 0 H SER B 26 8.993 9.415 0.631 1.00 0.00 H new ATOM 0 HA SER B 26 9.308 6.798 -0.691 1.00 0.00 H new ATOM 0 HB2 SER B 26 8.610 9.526 -1.821 1.00 0.00 H new ATOM 0 HB3 SER B 26 8.673 8.021 -2.717 1.00 0.00 H new ATOM 0 HG SER B 26 7.101 7.627 -0.571 1.00 0.00 H new ATOM 408 N THR B 27 11.523 8.876 -0.221 1.00 0.00 N ATOM 409 CA THR B 27 12.873 9.350 -0.438 1.00 0.00 C ATOM 410 C THR B 27 13.881 8.252 -0.086 1.00 0.00 C ATOM 411 O THR B 27 15.069 8.310 -0.411 1.00 0.00 O ATOM 412 CB THR B 27 13.093 10.573 0.436 1.00 0.00 C ATOM 413 OG1 THR B 27 11.883 11.370 0.397 1.00 0.00 O ATOM 414 CG2 THR B 27 14.244 11.411 -0.084 1.00 0.00 C ATOM 0 H THR B 27 11.145 9.116 0.695 1.00 0.00 H new ATOM 0 HA THR B 27 13.016 9.613 -1.486 1.00 0.00 H new ATOM 0 HB THR B 27 13.329 10.253 1.451 1.00 0.00 H new ATOM 0 HG1 THR B 27 11.998 12.167 0.956 1.00 0.00 H new ATOM 0 HG21 THR B 27 14.381 12.280 0.559 1.00 0.00 H new ATOM 0 HG22 THR B 27 15.156 10.814 -0.087 1.00 0.00 H new ATOM 0 HG23 THR B 27 14.024 11.742 -1.099 1.00 0.00 H new ATOM 422 N TRP B 28 13.374 7.274 0.556 1.00 0.00 N ATOM 423 CA TRP B 28 14.123 6.119 0.974 1.00 0.00 C ATOM 424 C TRP B 28 14.460 5.267 -0.249 1.00 0.00 C ATOM 425 O TRP B 28 13.620 5.109 -1.154 1.00 0.00 O ATOM 426 CB TRP B 28 13.284 5.326 1.976 1.00 0.00 C ATOM 427 CG TRP B 28 14.000 4.212 2.651 1.00 0.00 C ATOM 428 CD1 TRP B 28 13.966 2.895 2.319 1.00 0.00 C ATOM 429 CD2 TRP B 28 14.854 4.318 3.790 1.00 0.00 C ATOM 430 NE1 TRP B 28 14.747 2.180 3.177 1.00 0.00 N ATOM 431 CE2 TRP B 28 15.304 3.027 4.091 1.00 0.00 C ATOM 432 CE3 TRP B 28 15.283 5.386 4.586 1.00 0.00 C ATOM 433 CZ2 TRP B 28 16.160 2.765 5.150 1.00 0.00 C ATOM 434 CZ3 TRP B 28 16.136 5.125 5.639 1.00 0.00 C ATOM 435 CH2 TRP B 28 16.567 3.824 5.913 1.00 0.00 C ATOM 0 H TRP B 28 12.390 7.238 0.823 1.00 0.00 H new ATOM 0 HA TRP B 28 15.055 6.419 1.452 1.00 0.00 H new ATOM 0 HB2 TRP B 28 12.910 6.011 2.737 1.00 0.00 H new ATOM 0 HB3 TRP B 28 12.415 4.919 1.458 1.00 0.00 H new ATOM 0 HD1 TRP B 28 13.404 2.477 1.497 1.00 0.00 H new ATOM 0 HE1 TRP B 28 14.892 1.171 3.142 1.00 0.00 H new ATOM 0 HE3 TRP B 28 14.953 6.394 4.381 1.00 0.00 H new ATOM 0 HZ2 TRP B 28 16.493 1.760 5.364 1.00 0.00 H new ATOM 0 HZ3 TRP B 28 16.476 5.939 6.262 1.00 0.00 H new ATOM 0 HH2 TRP B 28 17.235 3.652 6.744 1.00 0.00 H new ATOM 446 N SER B 29 15.672 4.760 -0.295 1.00 0.00 N ATOM 447 CA SER B 29 16.122 3.926 -1.384 1.00 0.00 C ATOM 448 C SER B 29 15.348 2.599 -1.403 1.00 0.00 C ATOM 449 O SER B 29 14.523 2.358 -2.302 1.00 0.00 O ATOM 450 CB SER B 29 17.630 3.696 -1.284 1.00 0.00 C ATOM 451 OG SER B 29 18.320 4.937 -1.150 1.00 0.00 O ATOM 0 H SER B 29 16.376 4.916 0.427 1.00 0.00 H new ATOM 0 HA SER B 29 15.922 4.436 -2.327 1.00 0.00 H new ATOM 0 HB2 SER B 29 17.850 3.057 -0.428 1.00 0.00 H new ATOM 0 HB3 SER B 29 17.983 3.172 -2.172 1.00 0.00 H new ATOM 0 HG SER B 29 19.284 4.770 -1.086 1.00 0.00 H new HETATM 457 N NH2 B 30 15.587 1.755 -0.422 1.00 0.00 N TER 460 NH2 B 30 HETATM 461 N PCA A 1 -13.509 5.433 -5.956 1.00 0.00 N HETATM 462 CA PCA A 1 -13.448 4.206 -5.133 1.00 0.00 C HETATM 463 CB PCA A 1 -14.572 3.305 -5.595 1.00 0.00 C HETATM 464 CG PCA A 1 -15.310 4.070 -6.674 1.00 0.00 C HETATM 465 CD PCA A 1 -14.587 5.408 -6.737 1.00 0.00 C HETATM 466 OE PCA A 1 -14.970 6.348 -7.427 1.00 0.00 O HETATM 467 C PCA A 1 -12.119 3.524 -5.319 1.00 0.00 C HETATM 468 O PCA A 1 -11.940 2.350 -5.006 1.00 0.00 O HETATM 0 H2 PCA A 1 -14.430 5.896 -5.821 1.00 0.00 H new HETATM 0 HA PCA A 1 -13.554 4.441 -4.074 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -14.182 2.364 -5.982 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -15.238 3.058 -4.768 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -15.270 3.549 -7.631 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -16.363 4.197 -6.424 1.00 0.00 H new ATOM 474 N LEU A 2 -11.193 4.309 -5.772 1.00 0.00 N ATOM 475 CA LEU A 2 -9.837 3.871 -6.092 1.00 0.00 C ATOM 476 C LEU A 2 -9.114 3.353 -4.856 1.00 0.00 C ATOM 477 O LEU A 2 -8.467 2.301 -4.884 1.00 0.00 O ATOM 478 CB LEU A 2 -9.050 5.018 -6.728 1.00 0.00 C ATOM 479 CG LEU A 2 -9.584 5.550 -8.065 1.00 0.00 C ATOM 480 CD1 LEU A 2 -8.763 6.738 -8.527 1.00 0.00 C ATOM 481 CD2 LEU A 2 -9.573 4.456 -9.127 1.00 0.00 C ATOM 0 H LEU A 2 -11.346 5.303 -5.940 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.908 3.049 -6.804 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.018 5.845 -6.019 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.023 4.686 -6.878 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.614 5.872 -7.915 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.154 7.104 -9.476 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.819 7.531 -7.782 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.724 6.434 -8.656 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.956 4.856 -10.066 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.553 4.101 -9.273 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.203 3.628 -8.802 1.00 0.00 H new ATOM 493 N TYR A 3 -9.260 4.068 -3.773 1.00 0.00 N ATOM 494 CA TYR A 3 -8.638 3.692 -2.523 1.00 0.00 C ATOM 495 C TYR A 3 -9.345 2.506 -1.945 1.00 0.00 C ATOM 496 O TYR A 3 -8.717 1.549 -1.516 1.00 0.00 O ATOM 497 CB TYR A 3 -8.681 4.832 -1.533 1.00 0.00 C ATOM 498 CG TYR A 3 -7.796 5.995 -1.879 1.00 0.00 C ATOM 499 CD1 TYR A 3 -6.447 5.984 -1.558 1.00 0.00 C ATOM 500 CD2 TYR A 3 -8.307 7.108 -2.521 1.00 0.00 C ATOM 501 CE1 TYR A 3 -5.636 7.051 -1.872 1.00 0.00 C ATOM 502 CE2 TYR A 3 -7.507 8.174 -2.838 1.00 0.00 C ATOM 503 CZ TYR A 3 -6.171 8.145 -2.513 1.00 0.00 C ATOM 504 OH TYR A 3 -5.363 9.217 -2.839 1.00 0.00 O ATOM 0 H TYR A 3 -9.811 4.925 -3.728 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.596 3.443 -2.721 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -9.709 5.186 -1.451 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.395 4.454 -0.551 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.027 5.126 -1.054 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.356 7.137 -2.777 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.587 7.030 -1.617 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.924 9.034 -3.341 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.486 8.889 -3.128 1.00 0.00 H new ATOM 514 N SER A 4 -10.649 2.592 -1.940 1.00 0.00 N ATOM 515 CA SER A 4 -11.521 1.530 -1.473 1.00 0.00 C ATOM 516 C SER A 4 -11.219 0.190 -2.188 1.00 0.00 C ATOM 517 O SER A 4 -11.140 -0.862 -1.541 1.00 0.00 O ATOM 518 CB SER A 4 -12.967 1.946 -1.701 1.00 0.00 C ATOM 519 OG SER A 4 -13.216 3.225 -1.121 1.00 0.00 O ATOM 0 H SER A 4 -11.152 3.417 -2.266 1.00 0.00 H new ATOM 0 HA SER A 4 -11.345 1.371 -0.409 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.178 1.977 -2.770 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.638 1.206 -1.265 1.00 0.00 H new ATOM 0 HG SER A 4 -14.149 3.479 -1.278 1.00 0.00 H new ATOM 525 N ALA A 5 -11.028 0.241 -3.503 1.00 0.00 N ATOM 526 CA ALA A 5 -10.706 -0.945 -4.290 1.00 0.00 C ATOM 527 C ALA A 5 -9.390 -1.546 -3.822 1.00 0.00 C ATOM 528 O ALA A 5 -9.293 -2.754 -3.589 1.00 0.00 O ATOM 529 CB ALA A 5 -10.645 -0.607 -5.775 1.00 0.00 C ATOM 0 H ALA A 5 -11.091 1.100 -4.050 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.496 -1.682 -4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.404 -1.505 -6.343 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.611 -0.221 -6.100 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.877 0.147 -5.945 1.00 0.00 H new ATOM 535 N LEU A 6 -8.396 -0.689 -3.631 1.00 0.00 N ATOM 536 CA LEU A 6 -7.088 -1.115 -3.145 1.00 0.00 C ATOM 537 C LEU A 6 -7.212 -1.689 -1.730 1.00 0.00 C ATOM 538 O LEU A 6 -6.629 -2.734 -1.421 1.00 0.00 O ATOM 539 CB LEU A 6 -6.107 0.065 -3.133 1.00 0.00 C ATOM 540 CG LEU A 6 -4.683 -0.251 -2.658 1.00 0.00 C ATOM 541 CD1 LEU A 6 -3.957 -1.130 -3.656 1.00 0.00 C ATOM 542 CD2 LEU A 6 -3.904 1.021 -2.377 1.00 0.00 C ATOM 0 H LEU A 6 -8.471 0.313 -3.806 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.708 -1.885 -3.816 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.050 0.475 -4.141 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.517 0.847 -2.494 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.760 -0.805 -1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.950 -1.338 -3.293 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.500 -2.068 -3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.898 -0.618 -4.616 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.899 0.765 -2.042 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.843 1.618 -3.287 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.411 1.594 -1.600 1.00 0.00 H new ATOM 554 N ALA A 7 -7.991 -1.004 -0.894 1.00 0.00 N ATOM 555 CA ALA A 7 -8.218 -1.394 0.489 1.00 0.00 C ATOM 556 C ALA A 7 -8.770 -2.801 0.577 1.00 0.00 C ATOM 557 O ALA A 7 -8.277 -3.631 1.352 1.00 0.00 O ATOM 558 CB ALA A 7 -9.153 -0.407 1.183 1.00 0.00 C ATOM 0 H ALA A 7 -8.486 -0.154 -1.165 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.256 -1.377 1.002 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.309 -0.718 2.216 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.708 0.588 1.167 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.110 -0.385 0.662 1.00 0.00 H new ATOM 564 N ASN A 8 -9.758 -3.076 -0.239 1.00 0.00 N ATOM 565 CA ASN A 8 -10.372 -4.387 -0.276 1.00 0.00 C ATOM 566 C ASN A 8 -9.431 -5.406 -0.884 1.00 0.00 C ATOM 567 O ASN A 8 -9.239 -6.476 -0.331 1.00 0.00 O ATOM 568 CB ASN A 8 -11.718 -4.369 -1.026 1.00 0.00 C ATOM 569 CG ASN A 8 -12.848 -3.715 -0.232 1.00 0.00 C ATOM 570 OD1 ASN A 8 -13.581 -4.385 0.496 1.00 0.00 O ATOM 571 ND2 ASN A 8 -13.006 -2.429 -0.355 1.00 0.00 N ATOM 0 H ASN A 8 -10.159 -2.404 -0.893 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.577 -4.679 0.754 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -11.592 -3.838 -1.969 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -12.002 -5.392 -1.272 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -13.750 -1.955 0.158 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -12.386 -1.895 -0.964 1.00 0.00 H new ATOM 578 N LYS A 9 -8.794 -5.043 -1.979 1.00 0.00 N ATOM 579 CA LYS A 9 -7.897 -5.949 -2.696 1.00 0.00 C ATOM 580 C LYS A 9 -6.741 -6.405 -1.815 1.00 0.00 C ATOM 581 O LYS A 9 -6.472 -7.598 -1.716 1.00 0.00 O ATOM 582 CB LYS A 9 -7.359 -5.289 -3.975 1.00 0.00 C ATOM 583 CG LYS A 9 -6.581 -6.226 -4.894 1.00 0.00 C ATOM 584 CD LYS A 9 -6.089 -5.498 -6.140 1.00 0.00 C ATOM 585 CE LYS A 9 -5.406 -6.447 -7.122 1.00 0.00 C ATOM 586 NZ LYS A 9 -6.329 -7.495 -7.625 1.00 0.00 N ATOM 0 H LYS A 9 -8.878 -4.118 -2.401 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.479 -6.828 -2.973 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.197 -4.869 -4.531 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.713 -4.457 -3.695 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.731 -6.644 -4.355 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.216 -7.062 -5.186 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.931 -5.011 -6.632 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.391 -4.712 -5.850 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.015 -5.876 -7.964 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.554 -6.920 -6.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.906 -7.963 -8.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.496 -8.198 -6.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.233 -7.059 -7.899 1.00 0.00 H new ATOM 600 N CYS A 10 -6.103 -5.474 -1.154 1.00 0.00 N ATOM 601 CA CYS A 10 -4.952 -5.783 -0.326 1.00 0.00 C ATOM 602 C CYS A 10 -5.384 -6.556 0.907 1.00 0.00 C ATOM 603 O CYS A 10 -4.644 -7.392 1.417 1.00 0.00 O ATOM 604 CB CYS A 10 -4.242 -4.505 0.088 1.00 0.00 C ATOM 605 SG CYS A 10 -2.520 -4.754 0.614 1.00 0.00 S ATOM 0 H CYS A 10 -6.359 -4.487 -1.170 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.263 -6.398 -0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.258 -3.805 -0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.797 -4.041 0.903 1.00 0.00 H new ATOM 610 N CYS A 11 -6.598 -6.304 1.357 1.00 0.00 N ATOM 611 CA CYS A 11 -7.109 -6.977 2.522 1.00 0.00 C ATOM 612 C CYS A 11 -7.435 -8.431 2.182 1.00 0.00 C ATOM 613 O CYS A 11 -7.133 -9.339 2.959 1.00 0.00 O ATOM 614 CB CYS A 11 -8.344 -6.242 3.062 1.00 0.00 C ATOM 615 SG CYS A 11 -8.930 -6.777 4.711 1.00 0.00 S ATOM 0 H CYS A 11 -7.243 -5.639 0.931 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.348 -6.971 3.303 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.119 -5.176 3.105 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.159 -6.368 2.349 1.00 0.00 H new ATOM 620 N HIS A 12 -7.994 -8.657 0.993 1.00 0.00 N ATOM 621 CA HIS A 12 -8.379 -10.005 0.597 1.00 0.00 C ATOM 622 C HIS A 12 -7.205 -10.803 0.076 1.00 0.00 C ATOM 623 O HIS A 12 -6.914 -11.886 0.575 1.00 0.00 O ATOM 624 CB HIS A 12 -9.502 -9.993 -0.440 1.00 0.00 C ATOM 625 CG HIS A 12 -10.849 -9.599 0.102 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.290 -8.405 0.548 1.00 0.00 N flip ATOM 627 CD2 HIS A 12 -11.926 -10.448 0.182 1.00 0.00 C flip ATOM 628 CE1 HIS A 12 -12.625 -8.504 0.898 1.00 0.00 C flip ATOM 629 NE2 HIS A 12 -12.960 -9.760 0.658 1.00 0.00 N flip ATOM 0 H HIS A 12 -8.187 -7.934 0.299 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.747 -10.492 1.500 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.232 -9.305 -1.241 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.580 -10.985 -0.884 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -10.726 -7.558 0.617 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.932 -11.492 -0.094 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.259 -7.721 1.285 1.00 0.00 H new ATOM 637 N VAL A 13 -6.540 -10.279 -0.913 1.00 0.00 N ATOM 638 CA VAL A 13 -5.429 -10.984 -1.523 1.00 0.00 C ATOM 639 C VAL A 13 -4.087 -10.309 -1.258 1.00 0.00 C ATOM 640 O VAL A 13 -3.137 -10.948 -0.809 1.00 0.00 O ATOM 641 CB VAL A 13 -5.643 -11.231 -3.046 1.00 0.00 C ATOM 642 CG1 VAL A 13 -6.777 -12.219 -3.265 1.00 0.00 C ATOM 643 CG2 VAL A 13 -5.946 -9.940 -3.805 1.00 0.00 C ATOM 0 H VAL A 13 -6.741 -9.366 -1.321 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.399 -11.959 -1.037 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.710 -11.639 -3.435 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.916 -12.382 -4.334 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.534 -13.165 -2.782 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.696 -11.819 -2.837 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.087 -10.164 -4.862 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.854 -9.488 -3.406 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.114 -9.246 -3.689 1.00 0.00 H new ATOM 653 N GLY A 14 -4.016 -9.045 -1.533 1.00 0.00 N ATOM 654 CA GLY A 14 -2.807 -8.304 -1.325 1.00 0.00 C ATOM 655 C GLY A 14 -2.678 -7.192 -2.313 1.00 0.00 C ATOM 656 O GLY A 14 -3.467 -7.111 -3.266 1.00 0.00 O ATOM 0 H GLY A 14 -4.790 -8.497 -1.907 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.796 -7.898 -0.313 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.949 -8.971 -1.410 1.00 0.00 H new ATOM 660 N CYS A 15 -1.725 -6.345 -2.102 1.00 0.00 N ATOM 661 CA CYS A 15 -1.508 -5.210 -2.954 1.00 0.00 C ATOM 662 C CYS A 15 -0.046 -4.995 -3.181 1.00 0.00 C ATOM 663 O CYS A 15 0.795 -5.453 -2.394 1.00 0.00 O ATOM 664 CB CYS A 15 -2.107 -3.958 -2.335 1.00 0.00 C ATOM 665 SG CYS A 15 -1.484 -3.547 -0.651 1.00 0.00 S ATOM 0 H CYS A 15 -1.066 -6.417 -1.327 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.995 -5.409 -3.909 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.909 -3.114 -2.995 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.189 -4.077 -2.286 1.00 0.00 H new ATOM 670 N THR A 16 0.269 -4.309 -4.228 1.00 0.00 N ATOM 671 CA THR A 16 1.609 -4.015 -4.527 1.00 0.00 C ATOM 672 C THR A 16 1.993 -2.672 -3.952 1.00 0.00 C ATOM 673 O THR A 16 1.185 -1.754 -3.908 1.00 0.00 O ATOM 674 CB THR A 16 1.887 -4.110 -6.033 1.00 0.00 C ATOM 675 OG1 THR A 16 0.827 -3.482 -6.771 1.00 0.00 O ATOM 676 CG2 THR A 16 2.031 -5.564 -6.461 1.00 0.00 C ATOM 0 H THR A 16 -0.407 -3.940 -4.897 1.00 0.00 H new ATOM 0 HA THR A 16 2.241 -4.767 -4.055 1.00 0.00 H new ATOM 0 HB THR A 16 2.823 -3.593 -6.245 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.208 -2.856 -7.422 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.228 -5.610 -7.532 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.859 -6.022 -5.920 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.110 -6.102 -6.238 1.00 0.00 H new ATOM 684 N LYS A 17 3.213 -2.573 -3.516 1.00 0.00 N ATOM 685 CA LYS A 17 3.755 -1.378 -2.840 1.00 0.00 C ATOM 686 C LYS A 17 3.699 -0.180 -3.794 1.00 0.00 C ATOM 687 O LYS A 17 3.412 0.935 -3.369 1.00 0.00 O ATOM 688 CB LYS A 17 5.186 -1.694 -2.413 1.00 0.00 C ATOM 689 CG LYS A 17 5.841 -0.826 -1.356 1.00 0.00 C ATOM 690 CD LYS A 17 5.419 -1.181 0.064 1.00 0.00 C ATOM 691 CE LYS A 17 6.364 -0.506 1.065 1.00 0.00 C ATOM 692 NZ LYS A 17 6.062 -0.831 2.476 1.00 0.00 N ATOM 0 H LYS A 17 3.895 -3.326 -3.611 1.00 0.00 H new ATOM 0 HA LYS A 17 3.168 -1.120 -1.959 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.204 -2.723 -2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.812 -1.658 -3.304 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.924 -0.919 -1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.595 0.218 -1.550 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.393 -0.857 0.241 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.440 -2.262 0.201 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.388 -0.805 0.843 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.311 0.574 0.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.738 -0.342 3.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.096 -0.522 2.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.140 -1.858 2.620 1.00 0.00 H new ATOM 706 N ARG A 18 3.927 -0.432 -5.092 1.00 0.00 N ATOM 707 CA ARG A 18 3.791 0.618 -6.116 1.00 0.00 C ATOM 708 C ARG A 18 2.350 1.064 -6.210 1.00 0.00 C ATOM 709 O ARG A 18 2.065 2.199 -6.548 1.00 0.00 O ATOM 710 CB ARG A 18 4.212 0.150 -7.511 1.00 0.00 C ATOM 711 CG ARG A 18 5.644 -0.283 -7.642 1.00 0.00 C ATOM 712 CD ARG A 18 6.015 -0.570 -9.082 1.00 0.00 C ATOM 713 NE ARG A 18 5.119 -1.539 -9.711 1.00 0.00 N ATOM 714 CZ ARG A 18 5.284 -2.043 -10.933 1.00 0.00 C ATOM 715 NH1 ARG A 18 6.378 -1.764 -11.623 1.00 0.00 N ATOM 716 NH2 ARG A 18 4.368 -2.846 -11.449 1.00 0.00 N ATOM 0 H ARG A 18 4.204 -1.344 -5.456 1.00 0.00 H new ATOM 0 HA ARG A 18 4.448 1.430 -5.804 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.571 -0.681 -7.805 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.029 0.960 -8.218 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.297 0.495 -7.247 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.811 -1.176 -7.039 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.995 0.360 -9.651 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.037 -0.947 -9.122 1.00 0.00 H new ATOM 0 HE ARG A 18 4.309 -1.852 -9.176 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.096 -1.162 -11.219 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.503 -2.150 -12.559 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.534 -3.080 -10.911 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.496 -3.231 -12.385 1.00 0.00 H new ATOM 730 N SER A 19 1.453 0.177 -5.880 1.00 0.00 N ATOM 731 CA SER A 19 0.071 0.455 -5.993 1.00 0.00 C ATOM 732 C SER A 19 -0.377 1.350 -4.842 1.00 0.00 C ATOM 733 O SER A 19 -1.122 2.300 -5.050 1.00 0.00 O ATOM 734 CB SER A 19 -0.742 -0.832 -6.088 1.00 0.00 C ATOM 735 OG SER A 19 -2.096 -0.564 -6.423 1.00 0.00 O ATOM 0 H SER A 19 1.671 -0.755 -5.527 1.00 0.00 H new ATOM 0 HA SER A 19 -0.110 0.999 -6.920 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.302 -1.488 -6.839 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.699 -1.363 -5.137 1.00 0.00 H new ATOM 0 HG SER A 19 -2.592 -1.407 -6.478 1.00 0.00 H new ATOM 741 N LEU A 20 0.118 1.105 -3.621 1.00 0.00 N ATOM 742 CA LEU A 20 -0.237 2.028 -2.529 1.00 0.00 C ATOM 743 C LEU A 20 0.447 3.346 -2.781 1.00 0.00 C ATOM 744 O LEU A 20 -0.078 4.401 -2.444 1.00 0.00 O ATOM 745 CB LEU A 20 0.068 1.559 -1.067 1.00 0.00 C ATOM 746 CG LEU A 20 -0.225 0.108 -0.648 1.00 0.00 C ATOM 747 CD1 LEU A 20 0.868 -0.819 -1.076 1.00 0.00 C ATOM 748 CD2 LEU A 20 -0.400 0.018 0.845 1.00 0.00 C ATOM 0 H LEU A 20 0.728 0.327 -3.370 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.325 2.090 -2.560 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.126 1.743 -0.882 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.491 2.210 -0.394 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.147 -0.194 -1.144 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.627 -1.835 -0.763 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.968 -0.788 -2.161 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.807 -0.511 -0.616 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.607 -1.015 1.126 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.512 0.353 1.339 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.232 0.651 1.153 1.00 0.00 H new ATOM 760 N ALA A 21 1.587 3.268 -3.427 1.00 0.00 N ATOM 761 CA ALA A 21 2.364 4.448 -3.774 1.00 0.00 C ATOM 762 C ALA A 21 1.675 5.310 -4.823 1.00 0.00 C ATOM 763 O ALA A 21 1.733 6.536 -4.753 1.00 0.00 O ATOM 764 CB ALA A 21 3.766 4.071 -4.225 1.00 0.00 C ATOM 0 H ALA A 21 2.006 2.389 -3.729 1.00 0.00 H new ATOM 0 HA ALA A 21 2.442 5.047 -2.867 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.322 4.974 -4.477 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.277 3.543 -3.420 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.705 3.426 -5.101 1.00 0.00 H new ATOM 770 N ARG A 22 0.995 4.681 -5.765 1.00 0.00 N ATOM 771 CA ARG A 22 0.345 5.428 -6.839 1.00 0.00 C ATOM 772 C ARG A 22 -0.939 6.078 -6.352 1.00 0.00 C ATOM 773 O ARG A 22 -1.416 7.056 -6.931 1.00 0.00 O ATOM 774 CB ARG A 22 0.076 4.549 -8.079 1.00 0.00 C ATOM 775 CG ARG A 22 -0.941 3.446 -7.868 1.00 0.00 C ATOM 776 CD ARG A 22 -1.091 2.573 -9.097 1.00 0.00 C ATOM 777 NE ARG A 22 -2.058 1.481 -8.889 1.00 0.00 N ATOM 778 CZ ARG A 22 -2.887 0.994 -9.834 1.00 0.00 C ATOM 779 NH1 ARG A 22 -2.871 1.487 -11.072 1.00 0.00 N ATOM 780 NH2 ARG A 22 -3.712 0.000 -9.540 1.00 0.00 N ATOM 0 H ARG A 22 0.876 3.669 -5.813 1.00 0.00 H new ATOM 0 HA ARG A 22 1.036 6.214 -7.143 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.266 5.188 -8.893 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.016 4.100 -8.400 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.639 2.831 -7.020 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.906 3.885 -7.615 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.413 3.186 -9.939 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.121 2.152 -9.362 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.104 1.062 -7.960 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.227 2.241 -11.313 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.503 1.111 -11.779 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.719 -0.396 -8.600 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.340 -0.370 -10.254 1.00 0.00 H new ATOM 794 N PHE A 23 -1.490 5.549 -5.287 1.00 0.00 N ATOM 795 CA PHE A 23 -2.714 6.093 -4.751 1.00 0.00 C ATOM 796 C PHE A 23 -2.433 7.068 -3.648 1.00 0.00 C ATOM 797 O PHE A 23 -3.016 8.145 -3.606 1.00 0.00 O ATOM 798 CB PHE A 23 -3.687 5.003 -4.310 1.00 0.00 C ATOM 799 CG PHE A 23 -4.293 4.239 -5.461 1.00 0.00 C ATOM 800 CD1 PHE A 23 -5.134 4.873 -6.359 1.00 0.00 C ATOM 801 CD2 PHE A 23 -4.029 2.897 -5.641 1.00 0.00 C ATOM 802 CE1 PHE A 23 -5.696 4.179 -7.411 1.00 0.00 C ATOM 803 CE2 PHE A 23 -4.586 2.197 -6.688 1.00 0.00 C ATOM 804 CZ PHE A 23 -5.421 2.840 -7.574 1.00 0.00 C ATOM 0 H PHE A 23 -1.114 4.749 -4.778 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.206 6.637 -5.557 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.166 4.305 -3.654 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.486 5.456 -3.723 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.353 5.923 -6.235 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.375 2.387 -4.949 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.350 4.685 -8.105 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.368 1.147 -6.814 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.860 2.294 -8.396 1.00 0.00 H new ATOM 814 N CYS A 24 -1.541 6.672 -2.780 1.00 0.00 N ATOM 815 CA CYS A 24 -1.060 7.479 -1.657 1.00 0.00 C ATOM 816 C CYS A 24 -2.167 7.695 -0.620 1.00 0.00 C ATOM 817 O CYS A 24 -2.915 8.672 -0.675 1.00 0.00 O ATOM 818 CB CYS A 24 -0.453 8.823 -2.140 1.00 0.00 C ATOM 819 SG CYS A 24 0.366 9.802 -0.832 1.00 0.00 S ATOM 0 H CYS A 24 -1.106 5.750 -2.824 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.258 6.925 -1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.271 8.617 -2.928 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.245 9.426 -2.584 1.00 0.00 H new HETATM 824 N NH2 A 25 -2.287 6.763 0.302 1.00 0.00 N TER 827 NH2 A 25