USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 347 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 44 THR OG1 : rot 180:sc= -0.668 USER MOD Set 1.2: A 58 THR OG1 : rot -70:sc= 0.328 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CYS SG : rot -170:sc= -0.0845 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 156:sc= -0.494 (180deg=-1.42) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl -151:sc= -0.0639 (180deg=-1.03) USER MOD Single : A 39 LYS NZ :NH3+ -164:sc= -0.0153 (180deg=-0.219) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N HIS A 9 -8.845 -0.216 -0.872 1.00 0.00 N ATOM 74 CA HIS A 9 -8.315 -0.867 0.321 1.00 0.00 C ATOM 75 C HIS A 9 -7.087 -1.706 -0.018 1.00 0.00 C ATOM 76 O HIS A 9 -7.128 -2.550 -0.914 1.00 0.00 O ATOM 77 CB HIS A 9 -9.387 -1.747 0.966 1.00 0.00 C ATOM 78 CG HIS A 9 -10.258 -1.014 1.939 1.00 0.00 C ATOM 79 ND1 HIS A 9 -10.811 -1.611 3.052 1.00 0.00 N ATOM 80 CD2 HIS A 9 -10.669 0.276 1.962 1.00 0.00 C ATOM 81 CE1 HIS A 9 -11.526 -0.721 3.717 1.00 0.00 C ATOM 82 NE2 HIS A 9 -11.457 0.432 3.077 1.00 0.00 N ATOM 0 HA HIS A 9 -8.019 -0.091 1.027 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -10.012 -2.176 0.183 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -8.903 -2.578 1.479 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -10.423 1.040 1.239 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -12.074 -0.905 4.629 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -11.914 1.298 3.364 1.00 0.00 H new ATOM 91 N CYS A 10 -5.997 -1.468 0.703 1.00 0.00 N ATOM 92 CA CYS A 10 -4.756 -2.201 0.478 1.00 0.00 C ATOM 93 C CYS A 10 -3.976 -2.361 1.778 1.00 0.00 C ATOM 94 O CYS A 10 -4.157 -1.592 2.722 1.00 0.00 O ATOM 95 CB CYS A 10 -3.896 -1.481 -0.562 1.00 0.00 C ATOM 96 SG CYS A 10 -3.123 0.038 0.043 1.00 0.00 S ATOM 0 H CYS A 10 -5.947 -0.773 1.448 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.011 -3.193 0.104 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.116 -2.160 -0.906 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.515 -1.242 -1.427 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.593 0.682 -0.954 1.00 0.00 H new ATOM 102 N VAL A 11 -3.108 -3.367 1.821 1.00 0.00 N ATOM 103 CA VAL A 11 -2.300 -3.630 3.006 1.00 0.00 C ATOM 104 C VAL A 11 -0.849 -3.910 2.630 1.00 0.00 C ATOM 105 O VAL A 11 -0.573 -4.631 1.672 1.00 0.00 O ATOM 106 CB VAL A 11 -2.851 -4.824 3.808 1.00 0.00 C ATOM 107 CG1 VAL A 11 -4.242 -4.513 4.339 1.00 0.00 C ATOM 108 CG2 VAL A 11 -2.867 -6.080 2.950 1.00 0.00 C ATOM 0 H VAL A 11 -2.946 -4.013 1.049 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.346 -2.734 3.626 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.194 -5.002 4.660 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.616 -5.368 4.903 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.196 -3.640 4.990 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.913 -4.308 3.505 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.259 -6.914 3.533 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.500 -5.917 2.078 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.853 -6.311 2.624 1.00 0.00 H new ATOM 118 N ALA A 12 0.075 -3.336 3.393 1.00 0.00 N ATOM 119 CA ALA A 12 1.499 -3.526 3.143 1.00 0.00 C ATOM 120 C ALA A 12 1.850 -5.008 3.071 1.00 0.00 C ATOM 121 O ALA A 12 1.507 -5.781 3.965 1.00 0.00 O ATOM 122 CB ALA A 12 2.321 -2.839 4.222 1.00 0.00 C ATOM 0 H ALA A 12 -0.137 -2.735 4.190 1.00 0.00 H new ATOM 0 HA ALA A 12 1.737 -3.075 2.179 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.382 -2.989 4.022 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.100 -1.772 4.224 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.071 -3.263 5.195 1.00 0.00 H new ATOM 128 N ILE A 13 2.535 -5.398 2.001 1.00 0.00 N ATOM 129 CA ILE A 13 2.933 -6.787 1.813 1.00 0.00 C ATOM 130 C ILE A 13 4.236 -7.090 2.544 1.00 0.00 C ATOM 131 O ILE A 13 4.377 -8.137 3.177 1.00 0.00 O ATOM 132 CB ILE A 13 3.104 -7.127 0.321 1.00 0.00 C ATOM 133 CG1 ILE A 13 1.874 -6.680 -0.471 1.00 0.00 C ATOM 134 CG2 ILE A 13 3.343 -8.619 0.141 1.00 0.00 C ATOM 135 CD1 ILE A 13 2.000 -6.905 -1.962 1.00 0.00 C ATOM 0 H ILE A 13 2.826 -4.771 1.251 1.00 0.00 H new ATOM 0 HA ILE A 13 2.135 -7.402 2.228 1.00 0.00 H new ATOM 0 HB ILE A 13 3.973 -6.591 -0.061 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.000 -7.218 -0.103 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.698 -5.620 -0.285 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.462 -8.843 -0.919 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.246 -8.910 0.677 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.492 -9.174 0.536 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.092 -6.565 -2.459 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.854 -6.345 -2.344 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.145 -7.967 -2.159 1.00 0.00 H new ATOM 147 N TYR A 14 5.186 -6.166 2.455 1.00 0.00 N ATOM 148 CA TYR A 14 6.479 -6.333 3.108 1.00 0.00 C ATOM 149 C TYR A 14 6.928 -5.034 3.770 1.00 0.00 C ATOM 150 O TYR A 14 6.604 -3.941 3.302 1.00 0.00 O ATOM 151 CB TYR A 14 7.530 -6.792 2.096 1.00 0.00 C ATOM 152 CG TYR A 14 7.006 -7.795 1.092 1.00 0.00 C ATOM 153 CD1 TYR A 14 6.821 -9.126 1.443 1.00 0.00 C ATOM 154 CD2 TYR A 14 6.696 -7.410 -0.206 1.00 0.00 C ATOM 155 CE1 TYR A 14 6.343 -10.045 0.529 1.00 0.00 C ATOM 156 CE2 TYR A 14 6.216 -8.322 -1.126 1.00 0.00 C ATOM 157 CZ TYR A 14 6.042 -9.638 -0.754 1.00 0.00 C ATOM 158 OH TYR A 14 5.565 -10.551 -1.667 1.00 0.00 O ATOM 0 H TYR A 14 5.085 -5.293 1.937 1.00 0.00 H new ATOM 0 HA TYR A 14 6.371 -7.094 3.880 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.913 -5.922 1.562 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.371 -7.232 2.632 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.055 -9.448 2.447 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.833 -6.380 -0.501 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.206 -11.077 0.818 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.978 -8.006 -2.131 1.00 0.00 H new ATOM 0 HH TYR A 14 5.402 -10.103 -2.523 1.00 0.00 H new ATOM 168 N HIS A 15 7.676 -5.160 4.861 1.00 0.00 N ATOM 169 CA HIS A 15 8.171 -3.997 5.588 1.00 0.00 C ATOM 170 C HIS A 15 8.924 -3.053 4.655 1.00 0.00 C ATOM 171 O HIS A 15 9.980 -3.399 4.126 1.00 0.00 O ATOM 172 CB HIS A 15 9.084 -4.435 6.734 1.00 0.00 C ATOM 173 CG HIS A 15 9.229 -3.405 7.812 1.00 0.00 C ATOM 174 ND1 HIS A 15 10.179 -2.406 7.775 1.00 0.00 N ATOM 175 CD2 HIS A 15 8.536 -3.222 8.960 1.00 0.00 C ATOM 176 CE1 HIS A 15 10.065 -1.654 8.855 1.00 0.00 C ATOM 177 NE2 HIS A 15 9.075 -2.128 9.591 1.00 0.00 N ATOM 0 H HIS A 15 7.953 -6.056 5.261 1.00 0.00 H new ATOM 0 HA HIS A 15 7.313 -3.465 6.000 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.690 -5.353 7.171 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.070 -4.670 6.333 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.712 -3.824 9.314 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.677 -0.797 9.096 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.762 -1.744 10.483 1.00 0.00 H new ATOM 186 N PHE A 16 8.372 -1.861 4.456 1.00 0.00 N ATOM 187 CA PHE A 16 8.991 -0.868 3.585 1.00 0.00 C ATOM 188 C PHE A 16 9.364 0.387 4.369 1.00 0.00 C ATOM 189 O PHE A 16 8.525 0.979 5.047 1.00 0.00 O ATOM 190 CB PHE A 16 8.045 -0.504 2.439 1.00 0.00 C ATOM 191 CG PHE A 16 8.577 0.578 1.543 1.00 0.00 C ATOM 192 CD1 PHE A 16 9.391 0.266 0.466 1.00 0.00 C ATOM 193 CD2 PHE A 16 8.263 1.907 1.779 1.00 0.00 C ATOM 194 CE1 PHE A 16 9.882 1.260 -0.360 1.00 0.00 C ATOM 195 CE2 PHE A 16 8.750 2.904 0.955 1.00 0.00 C ATOM 196 CZ PHE A 16 9.562 2.580 -0.115 1.00 0.00 C ATOM 0 H PHE A 16 7.498 -1.559 4.886 1.00 0.00 H new ATOM 0 HA PHE A 16 9.902 -1.301 3.172 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.850 -1.395 1.843 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.090 -0.183 2.855 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.645 -0.765 0.270 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.631 2.166 2.616 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.515 1.004 -1.196 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.496 3.936 1.147 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.945 3.358 -0.758 1.00 0.00 H new ATOM 206 N GLU A 17 10.628 0.785 4.271 1.00 0.00 N ATOM 207 CA GLU A 17 11.113 1.968 4.972 1.00 0.00 C ATOM 208 C GLU A 17 11.228 3.155 4.021 1.00 0.00 C ATOM 209 O GLU A 17 11.997 3.123 3.061 1.00 0.00 O ATOM 210 CB GLU A 17 12.470 1.685 5.619 1.00 0.00 C ATOM 211 CG GLU A 17 13.025 2.859 6.409 1.00 0.00 C ATOM 212 CD GLU A 17 12.339 3.035 7.751 1.00 0.00 C ATOM 213 OE1 GLU A 17 11.106 2.846 7.815 1.00 0.00 O ATOM 214 OE2 GLU A 17 13.035 3.361 8.735 1.00 0.00 O ATOM 0 H GLU A 17 11.335 0.306 3.713 1.00 0.00 H new ATOM 0 HA GLU A 17 10.393 2.217 5.751 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.375 0.825 6.282 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.184 1.411 4.842 1.00 0.00 H new ATOM 0 HG2 GLU A 17 14.093 2.713 6.568 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.911 3.772 5.824 1.00 0.00 H new ATOM 286 N ILE A 24 6.511 7.158 2.753 1.00 0.00 N ATOM 287 CA ILE A 24 6.007 6.726 4.051 1.00 0.00 C ATOM 288 C ILE A 24 6.379 5.274 4.329 1.00 0.00 C ATOM 289 O ILE A 24 6.463 4.457 3.412 1.00 0.00 O ATOM 290 CB ILE A 24 4.477 6.878 4.140 1.00 0.00 C ATOM 291 CG1 ILE A 24 3.972 6.389 5.499 1.00 0.00 C ATOM 292 CG2 ILE A 24 3.802 6.112 3.012 1.00 0.00 C ATOM 293 CD1 ILE A 24 2.534 6.763 5.780 1.00 0.00 C ATOM 0 HA ILE A 24 6.472 7.368 4.799 1.00 0.00 H new ATOM 0 HB ILE A 24 4.225 7.934 4.038 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.073 5.305 5.546 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.606 6.802 6.283 1.00 0.00 H new ATOM 0 HG21 ILE A 24 2.721 6.229 3.089 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.142 6.502 2.053 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.059 5.055 3.085 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.244 6.384 6.760 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.431 7.848 5.766 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.889 6.327 5.017 1.00 0.00 H new ATOM 305 N SER A 25 6.600 4.958 5.601 1.00 0.00 N ATOM 306 CA SER A 25 6.965 3.604 6.001 1.00 0.00 C ATOM 307 C SER A 25 5.739 2.825 6.464 1.00 0.00 C ATOM 308 O SER A 25 4.853 3.373 7.120 1.00 0.00 O ATOM 309 CB SER A 25 8.010 3.644 7.118 1.00 0.00 C ATOM 310 OG SER A 25 7.487 4.255 8.284 1.00 0.00 O ATOM 0 H SER A 25 6.533 5.622 6.373 1.00 0.00 H new ATOM 0 HA SER A 25 7.389 3.097 5.134 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.337 2.631 7.350 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.889 4.193 6.779 1.00 0.00 H new ATOM 0 HG SER A 25 8.174 4.267 8.983 1.00 0.00 H new ATOM 316 N MET A 26 5.694 1.543 6.117 1.00 0.00 N ATOM 317 CA MET A 26 4.577 0.686 6.498 1.00 0.00 C ATOM 318 C MET A 26 5.076 -0.629 7.089 1.00 0.00 C ATOM 319 O MET A 26 6.247 -0.978 6.947 1.00 0.00 O ATOM 320 CB MET A 26 3.683 0.409 5.288 1.00 0.00 C ATOM 321 CG MET A 26 4.453 -0.024 4.051 1.00 0.00 C ATOM 322 SD MET A 26 3.508 0.201 2.531 1.00 0.00 S ATOM 323 CE MET A 26 4.595 -0.577 1.339 1.00 0.00 C ATOM 0 H MET A 26 6.418 1.074 5.573 1.00 0.00 H new ATOM 0 HA MET A 26 3.995 1.207 7.258 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.963 -0.367 5.548 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.112 1.308 5.055 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.379 0.547 3.986 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.731 -1.073 4.150 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.015 -0.903 0.476 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.353 0.137 1.017 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.080 -1.439 1.797 1.00 0.00 H new ATOM 333 N ALA A 27 4.179 -1.353 7.750 1.00 0.00 N ATOM 334 CA ALA A 27 4.529 -2.630 8.360 1.00 0.00 C ATOM 335 C ALA A 27 3.961 -3.796 7.557 1.00 0.00 C ATOM 336 O ALA A 27 3.036 -3.622 6.765 1.00 0.00 O ATOM 337 CB ALA A 27 4.031 -2.683 9.796 1.00 0.00 C ATOM 0 H ALA A 27 3.205 -1.077 7.877 1.00 0.00 H new ATOM 0 HA ALA A 27 5.615 -2.719 8.361 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.299 -3.642 10.239 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.489 -1.877 10.370 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.947 -2.568 9.810 1.00 0.00 H new ATOM 343 N GLU A 28 4.522 -4.982 7.768 1.00 0.00 N ATOM 344 CA GLU A 28 4.071 -6.176 7.062 1.00 0.00 C ATOM 345 C GLU A 28 2.654 -6.555 7.484 1.00 0.00 C ATOM 346 O GLU A 28 2.430 -7.015 8.602 1.00 0.00 O ATOM 347 CB GLU A 28 5.024 -7.343 7.328 1.00 0.00 C ATOM 348 CG GLU A 28 5.001 -8.407 6.243 1.00 0.00 C ATOM 349 CD GLU A 28 5.969 -9.541 6.517 1.00 0.00 C ATOM 350 OE1 GLU A 28 6.134 -9.906 7.700 1.00 0.00 O ATOM 351 OE2 GLU A 28 6.560 -10.064 5.550 1.00 0.00 O ATOM 0 H GLU A 28 5.289 -5.142 8.421 1.00 0.00 H new ATOM 0 HA GLU A 28 4.067 -5.956 5.994 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.039 -6.957 7.426 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.765 -7.803 8.282 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.992 -8.809 6.155 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.246 -7.949 5.285 1.00 0.00 H new ATOM 358 N GLY A 29 1.700 -6.356 6.579 1.00 0.00 N ATOM 359 CA GLY A 29 0.317 -6.681 6.875 1.00 0.00 C ATOM 360 C GLY A 29 -0.394 -5.567 7.618 1.00 0.00 C ATOM 361 O GLY A 29 -1.243 -5.825 8.470 1.00 0.00 O ATOM 0 H GLY A 29 1.861 -5.976 5.646 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.212 -6.888 5.944 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.281 -7.592 7.472 1.00 0.00 H new ATOM 365 N GLU A 30 -0.045 -4.326 7.294 1.00 0.00 N ATOM 366 CA GLU A 30 -0.655 -3.169 7.939 1.00 0.00 C ATOM 367 C GLU A 30 -1.713 -2.539 7.038 1.00 0.00 C ATOM 368 O GLU A 30 -1.521 -2.418 5.828 1.00 0.00 O ATOM 369 CB GLU A 30 0.413 -2.132 8.292 1.00 0.00 C ATOM 370 CG GLU A 30 -0.127 -0.942 9.067 1.00 0.00 C ATOM 371 CD GLU A 30 -0.833 -1.349 10.345 1.00 0.00 C ATOM 372 OE1 GLU A 30 -0.211 -2.054 11.167 1.00 0.00 O ATOM 373 OE2 GLU A 30 -2.007 -0.964 10.524 1.00 0.00 O ATOM 0 H GLU A 30 0.656 -4.096 6.590 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.138 -3.509 8.855 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.195 -2.613 8.880 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.879 -1.775 7.373 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.695 -0.268 9.309 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.820 -0.386 8.435 1.00 0.00 H new ATOM 380 N ASP A 31 -2.829 -2.139 7.637 1.00 0.00 N ATOM 381 CA ASP A 31 -3.919 -1.521 6.890 1.00 0.00 C ATOM 382 C ASP A 31 -3.528 -0.124 6.415 1.00 0.00 C ATOM 383 O ASP A 31 -2.887 0.634 7.144 1.00 0.00 O ATOM 384 CB ASP A 31 -5.179 -1.446 7.752 1.00 0.00 C ATOM 385 CG ASP A 31 -5.943 -2.755 7.776 1.00 0.00 C ATOM 386 OD1 ASP A 31 -5.605 -3.625 8.607 1.00 0.00 O ATOM 387 OD2 ASP A 31 -6.879 -2.910 6.965 1.00 0.00 O ATOM 0 H ASP A 31 -3.003 -2.231 8.638 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.124 -2.139 6.016 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -4.903 -1.171 8.770 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -5.828 -0.657 7.373 1.00 0.00 H new ATOM 392 N LEU A 32 -3.917 0.209 5.190 1.00 0.00 N ATOM 393 CA LEU A 32 -3.607 1.514 4.617 1.00 0.00 C ATOM 394 C LEU A 32 -4.818 2.092 3.891 1.00 0.00 C ATOM 395 O LEU A 32 -5.719 1.358 3.484 1.00 0.00 O ATOM 396 CB LEU A 32 -2.425 1.402 3.653 1.00 0.00 C ATOM 397 CG LEU A 32 -1.149 0.782 4.225 1.00 0.00 C ATOM 398 CD1 LEU A 32 -0.222 0.341 3.103 1.00 0.00 C ATOM 399 CD2 LEU A 32 -0.444 1.767 5.146 1.00 0.00 C ATOM 0 H LEU A 32 -4.448 -0.407 4.574 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.340 2.187 5.432 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.738 0.811 2.793 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.187 2.400 3.284 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.424 -0.097 4.809 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.681 -0.098 3.528 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.728 -0.399 2.483 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.046 1.203 2.493 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.462 1.309 5.544 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.181 2.664 4.586 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.107 2.034 5.969 1.00 0.00 H new ATOM 411 N SER A 33 -4.830 3.411 3.728 1.00 0.00 N ATOM 412 CA SER A 33 -5.931 4.087 3.052 1.00 0.00 C ATOM 413 C SER A 33 -5.503 4.572 1.670 1.00 0.00 C ATOM 414 O SER A 33 -4.833 5.597 1.538 1.00 0.00 O ATOM 415 CB SER A 33 -6.423 5.269 3.889 1.00 0.00 C ATOM 416 OG SER A 33 -6.943 4.832 5.133 1.00 0.00 O ATOM 0 H SER A 33 -4.090 4.033 4.055 1.00 0.00 H new ATOM 0 HA SER A 33 -6.745 3.372 2.932 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.602 5.965 4.059 1.00 0.00 H new ATOM 0 HB3 SER A 33 -7.193 5.812 3.340 1.00 0.00 H new ATOM 0 HG SER A 33 -7.249 5.606 5.650 1.00 0.00 H new ATOM 422 N LEU A 34 -5.895 3.827 0.642 1.00 0.00 N ATOM 423 CA LEU A 34 -5.553 4.178 -0.732 1.00 0.00 C ATOM 424 C LEU A 34 -6.006 5.598 -1.060 1.00 0.00 C ATOM 425 O LEU A 34 -7.194 5.911 -0.992 1.00 0.00 O ATOM 426 CB LEU A 34 -6.192 3.188 -1.707 1.00 0.00 C ATOM 427 CG LEU A 34 -5.440 2.957 -3.018 1.00 0.00 C ATOM 428 CD1 LEU A 34 -5.039 4.283 -3.645 1.00 0.00 C ATOM 429 CD2 LEU A 34 -4.216 2.084 -2.784 1.00 0.00 C ATOM 0 H LEU A 34 -6.450 2.976 0.734 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.469 4.129 -0.834 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.301 2.229 -1.200 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.196 3.539 -1.944 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.105 2.439 -3.709 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.505 4.098 -4.577 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.932 4.874 -3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.392 4.829 -2.958 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.693 1.930 -3.728 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.549 2.575 -2.075 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.528 1.121 -2.381 1.00 0.00 H new ATOM 441 N MET A 35 -5.052 6.451 -1.417 1.00 0.00 N ATOM 442 CA MET A 35 -5.355 7.836 -1.759 1.00 0.00 C ATOM 443 C MET A 35 -5.031 8.117 -3.223 1.00 0.00 C ATOM 444 O MET A 35 -5.919 8.431 -4.015 1.00 0.00 O ATOM 445 CB MET A 35 -4.568 8.789 -0.858 1.00 0.00 C ATOM 446 CG MET A 35 -5.011 8.756 0.596 1.00 0.00 C ATOM 447 SD MET A 35 -6.520 9.700 0.883 1.00 0.00 S ATOM 448 CE MET A 35 -5.910 11.375 0.708 1.00 0.00 C ATOM 0 H MET A 35 -4.063 6.208 -1.477 1.00 0.00 H new ATOM 0 HA MET A 35 -6.422 7.998 -1.604 1.00 0.00 H new ATOM 0 HB2 MET A 35 -3.509 8.536 -0.912 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.673 9.805 -1.238 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.171 7.721 0.900 1.00 0.00 H new ATOM 0 HG3 MET A 35 -4.213 9.153 1.224 1.00 0.00 H new ATOM 0 HE1 MET A 35 -6.509 12.047 1.323 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.870 11.419 1.031 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.979 11.680 -0.336 1.00 0.00 H new ATOM 458 N GLU A 36 -3.754 8.004 -3.575 1.00 0.00 N ATOM 459 CA GLU A 36 -3.315 8.248 -4.944 1.00 0.00 C ATOM 460 C GLU A 36 -3.004 6.936 -5.658 1.00 0.00 C ATOM 461 O GLU A 36 -2.086 6.212 -5.274 1.00 0.00 O ATOM 462 CB GLU A 36 -2.080 9.151 -4.953 1.00 0.00 C ATOM 463 CG GLU A 36 -1.915 9.944 -6.239 1.00 0.00 C ATOM 464 CD GLU A 36 -3.003 10.983 -6.427 1.00 0.00 C ATOM 465 OE1 GLU A 36 -3.341 11.672 -5.441 1.00 0.00 O ATOM 466 OE2 GLU A 36 -3.516 11.108 -7.558 1.00 0.00 O ATOM 0 H GLU A 36 -3.006 7.745 -2.932 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.126 8.747 -5.475 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.141 9.844 -4.114 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.192 8.539 -4.797 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -0.943 10.438 -6.235 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.921 9.259 -7.087 1.00 0.00 H new ATOM 473 N GLU A 37 -3.777 6.637 -6.697 1.00 0.00 N ATOM 474 CA GLU A 37 -3.585 5.411 -7.464 1.00 0.00 C ATOM 475 C GLU A 37 -2.300 5.479 -8.284 1.00 0.00 C ATOM 476 O GLU A 37 -1.717 6.549 -8.459 1.00 0.00 O ATOM 477 CB GLU A 37 -4.781 5.168 -8.387 1.00 0.00 C ATOM 478 CG GLU A 37 -5.865 4.305 -7.763 1.00 0.00 C ATOM 479 CD GLU A 37 -6.681 3.555 -8.798 1.00 0.00 C ATOM 480 OE1 GLU A 37 -7.443 4.210 -9.540 1.00 0.00 O ATOM 481 OE2 GLU A 37 -6.558 2.315 -8.867 1.00 0.00 O ATOM 0 H GLU A 37 -4.542 7.226 -7.027 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.504 4.581 -6.762 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.211 6.128 -8.671 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.432 4.692 -9.303 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.407 3.590 -7.079 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.528 4.934 -7.169 1.00 0.00 H new ATOM 488 N ASP A 38 -1.865 4.328 -8.786 1.00 0.00 N ATOM 489 CA ASP A 38 -0.650 4.255 -9.589 1.00 0.00 C ATOM 490 C ASP A 38 -0.979 3.943 -11.045 1.00 0.00 C ATOM 491 O ASP A 38 -1.584 2.916 -11.351 1.00 0.00 O ATOM 492 CB ASP A 38 0.295 3.191 -9.028 1.00 0.00 C ATOM 493 CG ASP A 38 0.064 1.827 -9.648 1.00 0.00 C ATOM 494 OD1 ASP A 38 -1.057 1.294 -9.510 1.00 0.00 O ATOM 495 OD2 ASP A 38 1.004 1.292 -10.272 1.00 0.00 O ATOM 0 H ASP A 38 -2.336 3.433 -8.651 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.157 5.226 -9.546 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.327 3.497 -9.203 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.162 3.123 -7.948 1.00 0.00 H new ATOM 500 N LYS A 39 -0.577 4.838 -11.942 1.00 0.00 N ATOM 501 CA LYS A 39 -0.829 4.660 -13.367 1.00 0.00 C ATOM 502 C LYS A 39 0.465 4.350 -14.113 1.00 0.00 C ATOM 503 O LYS A 39 1.181 5.256 -14.536 1.00 0.00 O ATOM 504 CB LYS A 39 -1.479 5.916 -13.952 1.00 0.00 C ATOM 505 CG LYS A 39 -2.768 6.314 -13.256 1.00 0.00 C ATOM 506 CD LYS A 39 -2.501 7.204 -12.053 1.00 0.00 C ATOM 507 CE LYS A 39 -3.790 7.787 -11.494 1.00 0.00 C ATOM 508 NZ LYS A 39 -4.401 8.776 -12.425 1.00 0.00 N ATOM 0 H LYS A 39 -0.075 5.694 -11.707 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.509 3.817 -13.488 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -0.772 6.743 -13.890 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.683 5.750 -15.010 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.416 6.837 -13.960 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.301 5.419 -12.936 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.995 6.628 -11.278 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.829 8.013 -12.339 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.500 6.982 -11.302 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.586 8.267 -10.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.108 9.343 -11.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -3.661 9.402 -12.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.862 8.274 -13.211 1.00 0.00 H new ATOM 522 N GLY A 40 0.757 3.063 -14.272 1.00 0.00 N ATOM 523 CA GLY A 40 1.964 2.656 -14.968 1.00 0.00 C ATOM 524 C GLY A 40 3.216 3.247 -14.352 1.00 0.00 C ATOM 525 O GLY A 40 4.292 3.197 -14.947 1.00 0.00 O ATOM 0 H GLY A 40 0.179 2.295 -13.931 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.036 1.568 -14.958 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.898 2.961 -16.012 1.00 0.00 H new ATOM 529 N ASP A 41 3.076 3.809 -13.156 1.00 0.00 N ATOM 530 CA ASP A 41 4.205 4.413 -12.458 1.00 0.00 C ATOM 531 C ASP A 41 4.697 3.506 -11.334 1.00 0.00 C ATOM 532 O ASP A 41 5.886 3.477 -11.021 1.00 0.00 O ATOM 533 CB ASP A 41 3.812 5.779 -11.894 1.00 0.00 C ATOM 534 CG ASP A 41 3.587 6.811 -12.981 1.00 0.00 C ATOM 535 OD1 ASP A 41 4.512 7.032 -13.790 1.00 0.00 O ATOM 536 OD2 ASP A 41 2.485 7.398 -13.023 1.00 0.00 O ATOM 0 H ASP A 41 2.192 3.859 -12.650 1.00 0.00 H new ATOM 0 HA ASP A 41 5.015 4.545 -13.175 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.903 5.676 -11.301 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.594 6.129 -11.221 1.00 0.00 H new ATOM 541 N GLY A 42 3.771 2.768 -10.728 1.00 0.00 N ATOM 542 CA GLY A 42 4.130 1.872 -9.644 1.00 0.00 C ATOM 543 C GLY A 42 4.246 2.589 -8.313 1.00 0.00 C ATOM 544 O GLY A 42 4.861 2.079 -7.377 1.00 0.00 O ATOM 0 H GLY A 42 2.780 2.775 -10.968 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.381 1.084 -9.565 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.078 1.388 -9.876 1.00 0.00 H new ATOM 548 N TRP A 43 3.656 3.776 -8.229 1.00 0.00 N ATOM 549 CA TRP A 43 3.697 4.565 -7.004 1.00 0.00 C ATOM 550 C TRP A 43 2.290 4.894 -6.519 1.00 0.00 C ATOM 551 O TRP A 43 1.503 5.512 -7.237 1.00 0.00 O ATOM 552 CB TRP A 43 4.486 5.856 -7.230 1.00 0.00 C ATOM 553 CG TRP A 43 5.960 5.632 -7.382 1.00 0.00 C ATOM 554 CD1 TRP A 43 6.688 5.719 -8.534 1.00 0.00 C ATOM 555 CD2 TRP A 43 6.885 5.284 -6.346 1.00 0.00 C ATOM 556 NE1 TRP A 43 8.010 5.445 -8.277 1.00 0.00 N ATOM 557 CE2 TRP A 43 8.157 5.176 -6.942 1.00 0.00 C ATOM 558 CE3 TRP A 43 6.763 5.055 -4.973 1.00 0.00 C ATOM 559 CZ2 TRP A 43 9.296 4.847 -6.211 1.00 0.00 C ATOM 560 CZ3 TRP A 43 7.894 4.728 -4.249 1.00 0.00 C ATOM 561 CH2 TRP A 43 9.147 4.628 -4.868 1.00 0.00 C ATOM 0 H TRP A 43 3.144 4.213 -8.995 1.00 0.00 H new ATOM 0 HA TRP A 43 4.195 3.972 -6.237 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.107 6.353 -8.123 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.313 6.531 -6.392 1.00 0.00 H new ATOM 0 HD1 TRP A 43 6.284 5.967 -9.505 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.760 5.442 -8.968 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.802 5.132 -4.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 10.262 4.768 -6.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.810 4.546 -3.188 1.00 0.00 H new ATOM 0 HH2 TRP A 43 10.012 4.373 -4.274 1.00 0.00 H new ATOM 572 N THR A 44 1.976 4.476 -5.296 1.00 0.00 N ATOM 573 CA THR A 44 0.663 4.725 -4.717 1.00 0.00 C ATOM 574 C THR A 44 0.781 5.419 -3.365 1.00 0.00 C ATOM 575 O THR A 44 1.576 5.016 -2.517 1.00 0.00 O ATOM 576 CB THR A 44 -0.131 3.417 -4.542 1.00 0.00 C ATOM 577 OG1 THR A 44 -0.141 2.682 -5.770 1.00 0.00 O ATOM 578 CG2 THR A 44 -1.560 3.705 -4.106 1.00 0.00 C ATOM 0 H THR A 44 2.614 3.963 -4.688 1.00 0.00 H new ATOM 0 HA THR A 44 0.130 5.375 -5.411 1.00 0.00 H new ATOM 0 HB THR A 44 0.356 2.824 -3.768 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.646 1.851 -5.650 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.101 2.766 -3.989 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.550 4.239 -3.156 1.00 0.00 H new ATOM 0 HG23 THR A 44 -2.054 4.317 -4.861 1.00 0.00 H new ATOM 586 N ARG A 45 -0.016 6.465 -3.170 1.00 0.00 N ATOM 587 CA ARG A 45 0.000 7.216 -1.920 1.00 0.00 C ATOM 588 C ARG A 45 -1.104 6.735 -0.983 1.00 0.00 C ATOM 589 O ARG A 45 -2.282 6.740 -1.340 1.00 0.00 O ATOM 590 CB ARG A 45 -0.166 8.711 -2.197 1.00 0.00 C ATOM 591 CG ARG A 45 -0.262 9.556 -0.937 1.00 0.00 C ATOM 592 CD ARG A 45 -0.456 11.028 -1.267 1.00 0.00 C ATOM 593 NE ARG A 45 -1.868 11.386 -1.368 1.00 0.00 N ATOM 594 CZ ARG A 45 -2.311 12.455 -2.020 1.00 0.00 C ATOM 595 NH1 ARG A 45 -1.456 13.267 -2.626 1.00 0.00 N ATOM 596 NH2 ARG A 45 -3.611 12.714 -2.067 1.00 0.00 N ATOM 0 H ARG A 45 -0.681 6.812 -3.862 1.00 0.00 H new ATOM 0 HA ARG A 45 0.962 7.048 -1.436 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.678 9.057 -2.793 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.064 8.864 -2.796 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.094 9.206 -0.326 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.644 9.431 -0.344 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.018 11.637 -0.497 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.044 11.257 -2.208 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.552 10.782 -0.913 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.455 13.071 -2.592 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.799 14.087 -3.126 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -4.272 12.092 -1.602 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.950 13.535 -2.568 1.00 0.00 H new ATOM 610 N VAL A 46 -0.714 6.320 0.218 1.00 0.00 N ATOM 611 CA VAL A 46 -1.670 5.836 1.207 1.00 0.00 C ATOM 612 C VAL A 46 -1.521 6.584 2.527 1.00 0.00 C ATOM 613 O VAL A 46 -0.501 7.228 2.776 1.00 0.00 O ATOM 614 CB VAL A 46 -1.498 4.327 1.462 1.00 0.00 C ATOM 615 CG1 VAL A 46 -1.590 3.551 0.158 1.00 0.00 C ATOM 616 CG2 VAL A 46 -0.177 4.053 2.164 1.00 0.00 C ATOM 0 H VAL A 46 0.257 6.309 0.530 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.665 6.017 0.801 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.305 3.992 2.113 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.466 2.487 0.358 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.564 3.723 -0.300 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.806 3.886 -0.521 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.072 2.982 2.336 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.646 4.403 1.540 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -0.157 4.578 3.119 1.00 0.00 H new ATOM 626 N ARG A 47 -2.544 6.495 3.371 1.00 0.00 N ATOM 627 CA ARG A 47 -2.527 7.164 4.666 1.00 0.00 C ATOM 628 C ARG A 47 -2.492 6.146 5.803 1.00 0.00 C ATOM 629 O ARG A 47 -2.881 4.992 5.628 1.00 0.00 O ATOM 630 CB ARG A 47 -3.753 8.067 4.813 1.00 0.00 C ATOM 631 CG ARG A 47 -3.567 9.185 5.826 1.00 0.00 C ATOM 632 CD ARG A 47 -4.885 9.875 6.141 1.00 0.00 C ATOM 633 NE ARG A 47 -4.786 10.731 7.321 1.00 0.00 N ATOM 634 CZ ARG A 47 -5.591 11.762 7.550 1.00 0.00 C ATOM 635 NH1 ARG A 47 -6.550 12.064 6.685 1.00 0.00 N ATOM 636 NH2 ARG A 47 -5.438 12.494 8.646 1.00 0.00 N ATOM 0 H ARG A 47 -3.395 5.966 3.181 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.626 7.775 4.720 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.991 8.503 3.843 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.608 7.459 5.108 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -3.139 8.780 6.743 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.856 9.915 5.438 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.195 10.473 5.284 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.658 9.124 6.302 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.059 10.525 8.006 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.671 11.504 5.841 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -7.167 12.856 6.864 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.702 12.265 9.314 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -6.057 13.286 8.821 1.00 0.00 H new ATOM 650 N ARG A 48 -2.022 6.583 6.966 1.00 0.00 N ATOM 651 CA ARG A 48 -1.934 5.711 8.131 1.00 0.00 C ATOM 652 C ARG A 48 -2.929 6.138 9.206 1.00 0.00 C ATOM 653 O ARG A 48 -3.066 7.324 9.505 1.00 0.00 O ATOM 654 CB ARG A 48 -0.514 5.726 8.700 1.00 0.00 C ATOM 655 CG ARG A 48 0.500 5.008 7.825 1.00 0.00 C ATOM 656 CD ARG A 48 1.909 5.140 8.383 1.00 0.00 C ATOM 657 NE ARG A 48 2.159 4.194 9.467 1.00 0.00 N ATOM 658 CZ ARG A 48 2.194 2.877 9.301 1.00 0.00 C ATOM 659 NH1 ARG A 48 1.996 2.352 8.099 1.00 0.00 N ATOM 660 NH2 ARG A 48 2.427 2.082 10.337 1.00 0.00 N ATOM 0 H ARG A 48 -1.696 7.536 7.127 1.00 0.00 H new ATOM 0 HA ARG A 48 -2.180 4.697 7.814 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -0.197 6.760 8.835 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -0.522 5.263 9.687 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.235 3.953 7.749 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.467 5.419 6.816 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.632 4.975 7.584 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.061 6.156 8.746 1.00 0.00 H new ATOM 0 HE ARG A 48 2.315 4.566 10.404 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.816 2.960 7.300 1.00 0.00 H new ATOM 0 HH12 ARG A 48 2.023 1.340 7.974 1.00 0.00 H new ATOM 0 HH21 ARG A 48 2.580 2.482 11.263 1.00 0.00 H new ATOM 0 HH22 ARG A 48 2.454 1.071 10.208 1.00 0.00 H new ATOM 725 N GLU A 53 1.144 9.990 5.697 1.00 0.00 N ATOM 726 CA GLU A 53 0.928 9.645 4.296 1.00 0.00 C ATOM 727 C GLU A 53 2.235 9.715 3.511 1.00 0.00 C ATOM 728 O GLU A 53 3.176 10.400 3.910 1.00 0.00 O ATOM 729 CB GLU A 53 -0.106 10.583 3.670 1.00 0.00 C ATOM 730 CG GLU A 53 0.383 12.014 3.517 1.00 0.00 C ATOM 731 CD GLU A 53 -0.754 13.010 3.401 1.00 0.00 C ATOM 732 OE1 GLU A 53 -1.856 12.606 2.975 1.00 0.00 O ATOM 733 OE2 GLU A 53 -0.541 14.194 3.737 1.00 0.00 O ATOM 0 HA GLU A 53 0.553 8.622 4.254 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.387 10.198 2.690 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.006 10.579 4.284 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.004 12.275 4.374 1.00 0.00 H new ATOM 0 HG3 GLU A 53 1.015 12.085 2.632 1.00 0.00 H new ATOM 740 N GLY A 54 2.285 8.999 2.392 1.00 0.00 N ATOM 741 CA GLY A 54 3.480 8.992 1.569 1.00 0.00 C ATOM 742 C GLY A 54 3.334 8.113 0.342 1.00 0.00 C ATOM 743 O GLY A 54 2.374 7.351 0.227 1.00 0.00 O ATOM 0 H GLY A 54 1.519 8.424 2.041 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.708 10.011 1.257 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.325 8.644 2.163 1.00 0.00 H new ATOM 747 N TYR A 55 4.287 8.220 -0.577 1.00 0.00 N ATOM 748 CA TYR A 55 4.258 7.432 -1.803 1.00 0.00 C ATOM 749 C TYR A 55 4.976 6.099 -1.611 1.00 0.00 C ATOM 750 O TYR A 55 6.201 6.051 -1.501 1.00 0.00 O ATOM 751 CB TYR A 55 4.904 8.211 -2.950 1.00 0.00 C ATOM 752 CG TYR A 55 4.004 9.271 -3.545 1.00 0.00 C ATOM 753 CD1 TYR A 55 3.046 8.942 -4.496 1.00 0.00 C ATOM 754 CD2 TYR A 55 4.112 10.600 -3.156 1.00 0.00 C ATOM 755 CE1 TYR A 55 2.222 9.907 -5.043 1.00 0.00 C ATOM 756 CE2 TYR A 55 3.291 11.571 -3.696 1.00 0.00 C ATOM 757 CZ TYR A 55 2.348 11.220 -4.639 1.00 0.00 C ATOM 758 OH TYR A 55 1.529 12.184 -5.180 1.00 0.00 O ATOM 0 H TYR A 55 5.089 8.845 -0.496 1.00 0.00 H new ATOM 0 HA TYR A 55 3.216 7.231 -2.051 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.817 8.683 -2.588 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.195 7.512 -3.734 1.00 0.00 H new ATOM 0 HD1 TYR A 55 2.944 7.915 -4.813 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.850 10.879 -2.419 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.484 9.635 -5.783 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.387 12.600 -3.381 1.00 0.00 H new ATOM 0 HH TYR A 55 1.746 13.055 -4.788 1.00 0.00 H new ATOM 768 N VAL A 56 4.203 5.019 -1.572 1.00 0.00 N ATOM 769 CA VAL A 56 4.763 3.684 -1.396 1.00 0.00 C ATOM 770 C VAL A 56 4.694 2.883 -2.691 1.00 0.00 C ATOM 771 O VAL A 56 3.813 3.083 -3.527 1.00 0.00 O ATOM 772 CB VAL A 56 4.027 2.909 -0.286 1.00 0.00 C ATOM 773 CG1 VAL A 56 3.954 3.739 0.986 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.635 2.507 -0.751 1.00 0.00 C ATOM 0 H VAL A 56 3.187 5.042 -1.660 1.00 0.00 H new ATOM 0 HA VAL A 56 5.806 3.814 -1.108 1.00 0.00 H new ATOM 0 HB VAL A 56 4.589 2.001 -0.067 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.431 3.176 1.759 1.00 0.00 H new ATOM 0 HG12 VAL A 56 4.963 3.972 1.327 1.00 0.00 H new ATOM 0 HG13 VAL A 56 3.416 4.665 0.786 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.129 1.961 0.045 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.062 3.401 -0.999 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.715 1.872 -1.633 1.00 0.00 H new ATOM 784 N PRO A 57 5.646 1.954 -2.864 1.00 0.00 N ATOM 785 CA PRO A 57 5.715 1.103 -4.055 1.00 0.00 C ATOM 786 C PRO A 57 4.578 0.089 -4.110 1.00 0.00 C ATOM 787 O PRO A 57 4.465 -0.780 -3.245 1.00 0.00 O ATOM 788 CB PRO A 57 7.061 0.390 -3.904 1.00 0.00 C ATOM 789 CG PRO A 57 7.327 0.390 -2.438 1.00 0.00 C ATOM 790 CD PRO A 57 6.728 1.663 -1.908 1.00 0.00 C ATOM 0 HA PRO A 57 5.624 1.681 -4.975 1.00 0.00 H new ATOM 0 HB2 PRO A 57 7.018 -0.625 -4.299 1.00 0.00 H new ATOM 0 HB3 PRO A 57 7.848 0.911 -4.449 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.878 -0.481 -1.960 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.397 0.349 -2.236 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.346 1.536 -0.895 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.461 2.469 -1.874 1.00 0.00 H new ATOM 798 N THR A 58 3.737 0.204 -5.133 1.00 0.00 N ATOM 799 CA THR A 58 2.608 -0.702 -5.300 1.00 0.00 C ATOM 800 C THR A 58 3.025 -2.149 -5.063 1.00 0.00 C ATOM 801 O THR A 58 2.266 -2.940 -4.502 1.00 0.00 O ATOM 802 CB THR A 58 1.993 -0.581 -6.707 1.00 0.00 C ATOM 803 OG1 THR A 58 1.856 0.799 -7.064 1.00 0.00 O ATOM 804 CG2 THR A 58 0.634 -1.262 -6.764 1.00 0.00 C ATOM 0 H THR A 58 3.817 0.916 -5.859 1.00 0.00 H new ATOM 0 HA THR A 58 1.861 -0.416 -4.560 1.00 0.00 H new ATOM 0 HB THR A 58 2.659 -1.075 -7.415 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.152 1.209 -6.520 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.219 -1.163 -7.767 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.746 -2.318 -6.520 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.038 -0.793 -6.046 1.00 0.00 H new ATOM 812 N SER A 59 4.235 -2.489 -5.493 1.00 0.00 N ATOM 813 CA SER A 59 4.752 -3.843 -5.330 1.00 0.00 C ATOM 814 C SER A 59 4.539 -4.338 -3.902 1.00 0.00 C ATOM 815 O SER A 59 4.238 -5.510 -3.678 1.00 0.00 O ATOM 816 CB SER A 59 6.240 -3.889 -5.680 1.00 0.00 C ATOM 817 OG SER A 59 6.442 -3.721 -7.073 1.00 0.00 O ATOM 0 H SER A 59 4.876 -1.846 -5.957 1.00 0.00 H new ATOM 0 HA SER A 59 4.206 -4.498 -6.009 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.769 -3.107 -5.136 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.663 -4.842 -5.360 1.00 0.00 H new ATOM 0 HG SER A 59 7.401 -3.753 -7.271 1.00 0.00 H new ATOM 823 N TYR A 60 4.697 -3.435 -2.940 1.00 0.00 N ATOM 824 CA TYR A 60 4.524 -3.779 -1.534 1.00 0.00 C ATOM 825 C TYR A 60 3.103 -3.476 -1.069 1.00 0.00 C ATOM 826 O TYR A 60 2.875 -3.148 0.096 1.00 0.00 O ATOM 827 CB TYR A 60 5.529 -3.012 -0.673 1.00 0.00 C ATOM 828 CG TYR A 60 6.962 -3.447 -0.881 1.00 0.00 C ATOM 829 CD1 TYR A 60 7.527 -3.459 -2.151 1.00 0.00 C ATOM 830 CD2 TYR A 60 7.750 -3.847 0.191 1.00 0.00 C ATOM 831 CE1 TYR A 60 8.836 -3.857 -2.346 1.00 0.00 C ATOM 832 CE2 TYR A 60 9.060 -4.244 0.005 1.00 0.00 C ATOM 833 CZ TYR A 60 9.598 -4.248 -1.265 1.00 0.00 C ATOM 834 OH TYR A 60 10.902 -4.645 -1.455 1.00 0.00 O ATOM 0 H TYR A 60 4.944 -2.460 -3.108 1.00 0.00 H new ATOM 0 HA TYR A 60 4.702 -4.849 -1.423 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.446 -1.948 -0.894 1.00 0.00 H new ATOM 0 HB3 TYR A 60 5.268 -3.141 0.377 1.00 0.00 H new ATOM 0 HD1 TYR A 60 6.933 -3.152 -2.999 1.00 0.00 H new ATOM 0 HD2 TYR A 60 7.331 -3.848 1.187 1.00 0.00 H new ATOM 0 HE1 TYR A 60 9.260 -3.862 -3.339 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.660 -4.550 0.850 1.00 0.00 H new ATOM 0 HH TYR A 60 11.299 -4.888 -0.593 1.00 0.00 H new ATOM 844 N LEU A 61 2.151 -3.588 -1.989 1.00 0.00 N ATOM 845 CA LEU A 61 0.750 -3.327 -1.675 1.00 0.00 C ATOM 846 C LEU A 61 -0.147 -4.424 -2.238 1.00 0.00 C ATOM 847 O LEU A 61 -0.204 -4.633 -3.450 1.00 0.00 O ATOM 848 CB LEU A 61 0.326 -1.968 -2.236 1.00 0.00 C ATOM 849 CG LEU A 61 0.996 -0.745 -1.608 1.00 0.00 C ATOM 850 CD1 LEU A 61 0.459 0.535 -2.230 1.00 0.00 C ATOM 851 CD2 LEU A 61 0.787 -0.737 -0.101 1.00 0.00 C ATOM 0 H LEU A 61 2.323 -3.858 -2.958 1.00 0.00 H new ATOM 0 HA LEU A 61 0.642 -3.315 -0.590 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.530 -1.960 -3.307 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.753 -1.868 -2.116 1.00 0.00 H new ATOM 0 HG LEU A 61 2.067 -0.799 -1.805 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.947 1.395 -1.771 1.00 0.00 H new ATOM 0 HD12 LEU A 61 0.661 0.532 -3.301 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.617 0.597 -2.064 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.271 0.140 0.329 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.280 -0.707 0.118 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.221 -1.639 0.331 1.00 0.00 H new ATOM 863 N ARG A 62 -0.848 -5.122 -1.350 1.00 0.00 N ATOM 864 CA ARG A 62 -1.744 -6.197 -1.758 1.00 0.00 C ATOM 865 C ARG A 62 -3.201 -5.813 -1.515 1.00 0.00 C ATOM 866 O ARG A 62 -3.592 -5.502 -0.390 1.00 0.00 O ATOM 867 CB ARG A 62 -1.411 -7.483 -0.999 1.00 0.00 C ATOM 868 CG ARG A 62 -2.452 -8.577 -1.170 1.00 0.00 C ATOM 869 CD ARG A 62 -1.867 -9.951 -0.882 1.00 0.00 C ATOM 870 NE ARG A 62 -2.903 -10.976 -0.776 1.00 0.00 N ATOM 871 CZ ARG A 62 -3.768 -11.045 0.229 1.00 0.00 C ATOM 872 NH1 ARG A 62 -3.723 -10.154 1.210 1.00 0.00 N ATOM 873 NH2 ARG A 62 -4.682 -12.007 0.254 1.00 0.00 N ATOM 0 H ARG A 62 -0.812 -4.962 -0.343 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.604 -6.367 -2.826 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.445 -7.856 -1.339 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.309 -7.253 0.062 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.292 -8.390 -0.501 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.844 -8.553 -2.187 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -1.169 -10.221 -1.675 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -1.297 -9.915 0.046 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.965 -11.677 -1.514 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -3.022 -9.413 1.194 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.389 -10.210 1.981 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -4.720 -12.694 -0.499 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -5.346 -12.059 1.026 1.00 0.00 H new ATOM 887 N VAL A 63 -3.999 -5.836 -2.577 1.00 0.00 N ATOM 888 CA VAL A 63 -5.412 -5.491 -2.480 1.00 0.00 C ATOM 889 C VAL A 63 -6.149 -6.449 -1.549 1.00 0.00 C ATOM 890 O VAL A 63 -6.266 -7.641 -1.833 1.00 0.00 O ATOM 891 CB VAL A 63 -6.092 -5.511 -3.862 1.00 0.00 C ATOM 892 CG1 VAL A 63 -7.573 -5.190 -3.734 1.00 0.00 C ATOM 893 CG2 VAL A 63 -5.406 -4.536 -4.807 1.00 0.00 C ATOM 0 H VAL A 63 -3.691 -6.090 -3.516 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.464 -4.481 -2.073 1.00 0.00 H new ATOM 0 HB VAL A 63 -5.998 -6.513 -4.279 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.036 -5.209 -4.721 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.052 -5.931 -3.094 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.694 -4.200 -3.295 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -5.899 -4.563 -5.779 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.467 -3.528 -4.397 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -4.359 -4.817 -4.923 1.00 0.00 H new