USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 342 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 48 GLN : amide:sc= -1.03 K(o=-1.7,f=-0.26) USER MOD Set 1.2: A 52 ASN : amide:sc= -0.672 K(o=-1.7,f=-2.5!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 177:sc= -5.27! (180deg=-5.34!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 163:sc= -0.0141 (180deg=-0.176) USER MOD Single : A 25 TYR OH : rot 180:sc= -1.17 USER MOD Single : A 31 MET CE :methyl -154:sc= 0 (180deg=-0.0417) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 142:sc= 1.96 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 117 N ALA A 9 -8.893 6.406 3.062 1.00 0.00 N ATOM 118 CA ALA A 9 -7.636 5.822 3.516 1.00 0.00 C ATOM 119 C ALA A 9 -7.810 4.342 3.843 1.00 0.00 C ATOM 120 O ALA A 9 -8.926 3.877 4.079 1.00 0.00 O ATOM 121 CB ALA A 9 -7.113 6.573 4.730 1.00 0.00 C ATOM 0 HA ALA A 9 -6.909 5.909 2.709 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.174 6.126 5.058 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.945 7.617 4.467 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.844 6.515 5.537 1.00 0.00 H new ATOM 127 N ILE A 10 -6.704 3.605 3.854 1.00 0.00 N ATOM 128 CA ILE A 10 -6.743 2.178 4.153 1.00 0.00 C ATOM 129 C ILE A 10 -5.578 1.775 5.048 1.00 0.00 C ATOM 130 O ILE A 10 -4.504 1.427 4.559 1.00 0.00 O ATOM 131 CB ILE A 10 -6.694 1.326 2.869 1.00 0.00 C ATOM 132 CG1 ILE A 10 -7.614 1.910 1.793 1.00 0.00 C ATOM 133 CG2 ILE A 10 -7.080 -0.114 3.176 1.00 0.00 C ATOM 134 CD1 ILE A 10 -7.302 1.410 0.399 1.00 0.00 C ATOM 0 H ILE A 10 -5.772 3.971 3.660 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.685 1.993 4.669 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.673 1.340 2.487 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.648 1.664 2.036 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.534 2.997 1.808 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.041 -0.704 2.260 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.385 -0.529 3.905 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.091 -0.141 3.582 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.991 1.864 -0.313 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.279 1.680 0.136 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.410 0.326 0.369 1.00 0.00 H new ATOM 146 N LYS A 11 -5.792 1.819 6.357 1.00 0.00 N ATOM 147 CA LYS A 11 -4.748 1.455 7.308 1.00 0.00 C ATOM 148 C LYS A 11 -4.878 -0.002 7.737 1.00 0.00 C ATOM 149 O LYS A 11 -5.585 -0.320 8.693 1.00 0.00 O ATOM 150 CB LYS A 11 -4.809 2.367 8.535 1.00 0.00 C ATOM 151 CG LYS A 11 -3.513 2.404 9.330 1.00 0.00 C ATOM 152 CD LYS A 11 -3.734 2.003 10.781 1.00 0.00 C ATOM 153 CE LYS A 11 -2.528 2.339 11.644 1.00 0.00 C ATOM 154 NZ LYS A 11 -1.742 1.125 11.998 1.00 0.00 N ATOM 0 H LYS A 11 -6.674 2.102 6.783 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.785 1.581 6.814 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.058 3.378 8.214 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.616 2.032 9.187 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.786 1.733 8.873 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.089 3.408 9.290 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.615 2.514 11.170 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.936 0.933 10.837 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.888 3.044 11.114 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.861 2.834 12.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.929 1.397 12.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.345 0.463 12.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.402 0.666 11.129 1.00 0.00 H new ATOM 168 N MET A 12 -4.179 -0.882 7.028 1.00 0.00 N ATOM 169 CA MET A 12 -4.201 -2.307 7.335 1.00 0.00 C ATOM 170 C MET A 12 -2.861 -2.748 7.914 1.00 0.00 C ATOM 171 O MET A 12 -2.737 -2.980 9.116 1.00 0.00 O ATOM 172 CB MET A 12 -4.529 -3.119 6.079 1.00 0.00 C ATOM 173 CG MET A 12 -5.676 -4.097 6.272 1.00 0.00 C ATOM 174 SD MET A 12 -7.198 -3.555 5.470 1.00 0.00 S ATOM 175 CE MET A 12 -6.614 -3.260 3.803 1.00 0.00 C ATOM 0 H MET A 12 -3.589 -0.632 6.235 1.00 0.00 H new ATOM 0 HA MET A 12 -4.977 -2.487 8.079 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.778 -2.434 5.268 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.641 -3.670 5.770 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.388 -5.071 5.875 1.00 0.00 H new ATOM 0 HG3 MET A 12 -5.860 -4.229 7.338 1.00 0.00 H new ATOM 0 HE1 MET A 12 -7.452 -2.969 3.170 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.873 -2.461 3.813 1.00 0.00 H new ATOM 0 HE3 MET A 12 -6.161 -4.170 3.410 1.00 0.00 H new ATOM 185 N ASP A 13 -1.858 -2.856 7.047 1.00 0.00 N ATOM 186 CA ASP A 13 -0.522 -3.262 7.466 1.00 0.00 C ATOM 187 C ASP A 13 0.225 -2.093 8.097 1.00 0.00 C ATOM 188 O ASP A 13 0.725 -2.194 9.218 1.00 0.00 O ATOM 189 CB ASP A 13 0.267 -3.803 6.271 1.00 0.00 C ATOM 190 CG ASP A 13 1.151 -4.976 6.646 1.00 0.00 C ATOM 191 OD1 ASP A 13 0.631 -6.106 6.738 1.00 0.00 O ATOM 192 OD2 ASP A 13 2.365 -4.762 6.847 1.00 0.00 O ATOM 0 H ASP A 13 -1.947 -2.667 6.049 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.624 -4.051 8.211 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.428 -4.110 5.489 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.883 -3.006 5.855 1.00 0.00 H new ATOM 197 N SER A 14 0.300 -0.983 7.369 1.00 0.00 N ATOM 198 CA SER A 14 0.988 0.207 7.857 1.00 0.00 C ATOM 199 C SER A 14 0.781 1.388 6.914 1.00 0.00 C ATOM 200 O SER A 14 1.676 2.216 6.737 1.00 0.00 O ATOM 201 CB SER A 14 2.482 -0.075 8.020 1.00 0.00 C ATOM 202 OG SER A 14 3.009 0.601 9.148 1.00 0.00 O ATOM 0 H SER A 14 -0.107 -0.883 6.439 1.00 0.00 H new ATOM 0 HA SER A 14 0.564 0.466 8.827 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.643 -1.148 8.127 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.015 0.239 7.122 1.00 0.00 H new ATOM 0 HG SER A 14 3.965 0.403 9.231 1.00 0.00 H new ATOM 208 N PHE A 15 -0.403 1.465 6.312 1.00 0.00 N ATOM 209 CA PHE A 15 -0.719 2.553 5.390 1.00 0.00 C ATOM 210 C PHE A 15 -1.615 3.588 6.066 1.00 0.00 C ATOM 211 O PHE A 15 -2.703 3.269 6.538 1.00 0.00 O ATOM 212 CB PHE A 15 -1.407 2.020 4.128 1.00 0.00 C ATOM 213 CG PHE A 15 -1.087 0.586 3.810 1.00 0.00 C ATOM 214 CD1 PHE A 15 0.128 0.243 3.243 1.00 0.00 C ATOM 215 CD2 PHE A 15 -2.005 -0.417 4.076 1.00 0.00 C ATOM 216 CE1 PHE A 15 0.422 -1.075 2.948 1.00 0.00 C ATOM 217 CE2 PHE A 15 -1.717 -1.735 3.784 1.00 0.00 C ATOM 218 CZ PHE A 15 -0.501 -2.065 3.218 1.00 0.00 C ATOM 0 H PHE A 15 -1.156 0.790 6.445 1.00 0.00 H new ATOM 0 HA PHE A 15 0.219 3.028 5.103 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.486 2.122 4.245 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.118 2.641 3.280 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.854 1.013 3.029 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.958 -0.164 4.517 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.374 -1.330 2.506 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.441 -2.507 3.998 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.273 -3.095 2.987 1.00 0.00 H new ATOM 228 N ARG A 16 -1.152 4.828 6.109 1.00 0.00 N ATOM 229 CA ARG A 16 -1.915 5.905 6.728 1.00 0.00 C ATOM 230 C ARG A 16 -1.421 7.269 6.259 1.00 0.00 C ATOM 231 O ARG A 16 -0.233 7.578 6.360 1.00 0.00 O ATOM 232 CB ARG A 16 -1.821 5.812 8.252 1.00 0.00 C ATOM 233 CG ARG A 16 -3.124 6.139 8.963 1.00 0.00 C ATOM 234 CD ARG A 16 -3.134 7.570 9.478 1.00 0.00 C ATOM 235 NE ARG A 16 -2.484 7.688 10.780 1.00 0.00 N ATOM 236 CZ ARG A 16 -2.655 8.720 11.603 1.00 0.00 C ATOM 237 NH1 ARG A 16 -3.455 9.724 11.264 1.00 0.00 N ATOM 238 NH2 ARG A 16 -2.026 8.748 12.770 1.00 0.00 N ATOM 0 H ARG A 16 -0.252 5.115 5.723 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.956 5.796 6.425 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.509 4.805 8.528 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.045 6.493 8.602 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.960 5.991 8.279 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.268 5.451 9.796 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.629 8.217 8.761 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.163 7.921 9.554 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.862 6.935 11.076 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.943 9.707 10.368 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.582 10.512 11.899 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.411 7.979 13.037 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.157 9.539 13.401 1.00 0.00 H new ATOM 252 N ASP A 17 -2.340 8.082 5.750 1.00 0.00 N ATOM 253 CA ASP A 17 -1.999 9.415 5.270 1.00 0.00 C ATOM 254 C ASP A 17 -1.889 10.396 6.433 1.00 0.00 C ATOM 255 O ASP A 17 -1.962 10.002 7.597 1.00 0.00 O ATOM 256 CB ASP A 17 -3.048 9.905 4.270 1.00 0.00 C ATOM 257 CG ASP A 17 -4.418 10.067 4.899 1.00 0.00 C ATOM 258 OD1 ASP A 17 -4.546 10.877 5.842 1.00 0.00 O ATOM 259 OD2 ASP A 17 -5.363 9.384 4.450 1.00 0.00 O ATOM 0 H ASP A 17 -3.327 7.841 5.659 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.032 9.360 4.770 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.729 10.859 3.852 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.113 9.200 3.442 1.00 0.00 H new ATOM 264 N VAL A 18 -1.717 11.674 6.113 1.00 0.00 N ATOM 265 CA VAL A 18 -1.600 12.706 7.136 1.00 0.00 C ATOM 266 C VAL A 18 -2.325 13.975 6.711 1.00 0.00 C ATOM 267 O VAL A 18 -2.430 14.269 5.520 1.00 0.00 O ATOM 268 CB VAL A 18 -0.126 13.043 7.430 1.00 0.00 C ATOM 269 CG1 VAL A 18 -0.021 13.975 8.628 1.00 0.00 C ATOM 270 CG2 VAL A 18 0.676 11.771 7.661 1.00 0.00 C ATOM 0 H VAL A 18 -1.656 12.019 5.155 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.059 12.311 8.042 1.00 0.00 H new ATOM 0 HB VAL A 18 0.292 13.555 6.563 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.027 14.202 8.821 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.560 14.899 8.419 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.455 13.492 9.504 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.715 12.028 7.867 1.00 0.00 H new ATOM 0 HG22 VAL A 18 0.261 11.228 8.510 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.627 11.144 6.771 1.00 0.00 H new ATOM 371 N LYS A 24 2.536 8.201 4.153 1.00 0.00 N ATOM 372 CA LYS A 24 3.264 7.138 3.468 1.00 0.00 C ATOM 373 C LYS A 24 2.452 5.846 3.455 1.00 0.00 C ATOM 374 O LYS A 24 1.505 5.690 4.226 1.00 0.00 O ATOM 375 CB LYS A 24 4.616 6.899 4.144 1.00 0.00 C ATOM 376 CG LYS A 24 4.502 6.399 5.575 1.00 0.00 C ATOM 377 CD LYS A 24 4.613 4.884 5.647 1.00 0.00 C ATOM 378 CE LYS A 24 6.062 4.439 5.758 1.00 0.00 C ATOM 379 NZ LYS A 24 6.635 4.741 7.099 1.00 0.00 N ATOM 0 HA LYS A 24 3.432 7.451 2.438 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.182 6.174 3.559 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.185 7.828 4.137 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.285 6.851 6.183 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.548 6.715 5.997 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.051 4.517 6.506 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.162 4.442 4.759 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.128 3.368 5.568 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.654 4.936 4.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.501 4.183 7.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.863 5.754 7.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.942 4.498 7.835 1.00 0.00 H new ATOM 393 N TYR A 25 2.829 4.924 2.576 1.00 0.00 N ATOM 394 CA TYR A 25 2.133 3.647 2.466 1.00 0.00 C ATOM 395 C TYR A 25 3.100 2.524 2.100 1.00 0.00 C ATOM 396 O TYR A 25 3.688 2.525 1.018 1.00 0.00 O ATOM 397 CB TYR A 25 1.020 3.735 1.419 1.00 0.00 C ATOM 398 CG TYR A 25 0.216 5.014 1.489 1.00 0.00 C ATOM 399 CD1 TYR A 25 -0.633 5.269 2.559 1.00 0.00 C ATOM 400 CD2 TYR A 25 0.304 5.965 0.481 1.00 0.00 C ATOM 401 CE1 TYR A 25 -1.371 6.436 2.622 1.00 0.00 C ATOM 402 CE2 TYR A 25 -0.430 7.135 0.537 1.00 0.00 C ATOM 403 CZ TYR A 25 -1.266 7.365 1.609 1.00 0.00 C ATOM 404 OH TYR A 25 -1.998 8.528 1.667 1.00 0.00 O ATOM 0 H TYR A 25 3.611 5.036 1.931 1.00 0.00 H new ATOM 0 HA TYR A 25 1.694 3.421 3.438 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.461 3.648 0.426 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.347 2.887 1.545 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.718 4.543 3.354 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.957 5.788 -0.361 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -2.027 6.619 3.461 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.349 7.865 -0.255 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.807 9.074 0.876 1.00 0.00 H new ATOM 414 N VAL A 26 3.257 1.568 3.009 1.00 0.00 N ATOM 415 CA VAL A 26 4.147 0.433 2.789 1.00 0.00 C ATOM 416 C VAL A 26 3.586 -0.825 3.446 1.00 0.00 C ATOM 417 O VAL A 26 3.121 -0.787 4.585 1.00 0.00 O ATOM 418 CB VAL A 26 5.560 0.716 3.340 1.00 0.00 C ATOM 419 CG1 VAL A 26 5.501 1.012 4.829 1.00 0.00 C ATOM 420 CG2 VAL A 26 6.497 -0.449 3.051 1.00 0.00 C ATOM 0 H VAL A 26 2.777 1.556 3.909 1.00 0.00 H new ATOM 0 HA VAL A 26 4.218 0.276 1.713 1.00 0.00 H new ATOM 0 HB VAL A 26 5.956 1.596 2.834 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.506 1.209 5.201 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.872 1.886 5.002 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.082 0.154 5.354 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.487 -0.227 3.449 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.111 -1.352 3.523 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.565 -0.603 1.974 1.00 0.00 H new ATOM 430 N ALA A 27 3.619 -1.938 2.716 1.00 0.00 N ATOM 431 CA ALA A 27 3.097 -3.201 3.228 1.00 0.00 C ATOM 432 C ALA A 27 4.211 -4.201 3.517 1.00 0.00 C ATOM 433 O ALA A 27 5.229 -4.234 2.827 1.00 0.00 O ATOM 434 CB ALA A 27 2.105 -3.798 2.241 1.00 0.00 C ATOM 0 H ALA A 27 4.001 -1.990 1.771 1.00 0.00 H new ATOM 0 HA ALA A 27 2.590 -2.989 4.169 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.723 -4.740 2.634 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.278 -3.104 2.092 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.603 -3.978 1.288 1.00 0.00 H new ATOM 440 N PHE A 28 3.996 -5.026 4.539 1.00 0.00 N ATOM 441 CA PHE A 28 4.965 -6.046 4.924 1.00 0.00 C ATOM 442 C PHE A 28 4.259 -7.374 5.183 1.00 0.00 C ATOM 443 O PHE A 28 3.650 -7.568 6.235 1.00 0.00 O ATOM 444 CB PHE A 28 5.733 -5.617 6.177 1.00 0.00 C ATOM 445 CG PHE A 28 6.079 -4.155 6.204 1.00 0.00 C ATOM 446 CD1 PHE A 28 5.194 -3.231 6.734 1.00 0.00 C ATOM 447 CD2 PHE A 28 7.290 -3.708 5.700 1.00 0.00 C ATOM 448 CE1 PHE A 28 5.510 -1.886 6.762 1.00 0.00 C ATOM 449 CE2 PHE A 28 7.611 -2.364 5.726 1.00 0.00 C ATOM 450 CZ PHE A 28 6.719 -1.452 6.257 1.00 0.00 C ATOM 0 H PHE A 28 3.156 -5.007 5.117 1.00 0.00 H new ATOM 0 HA PHE A 28 5.673 -6.170 4.104 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.136 -5.856 7.057 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.652 -6.200 6.246 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.246 -3.565 7.130 1.00 0.00 H new ATOM 0 HD2 PHE A 28 7.990 -4.417 5.283 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.812 -1.175 7.179 1.00 0.00 H new ATOM 0 HE2 PHE A 28 8.558 -2.027 5.332 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.967 -0.401 6.277 1.00 0.00 H new ATOM 460 N VAL A 29 4.339 -8.282 4.218 1.00 0.00 N ATOM 461 CA VAL A 29 3.700 -9.587 4.344 1.00 0.00 C ATOM 462 C VAL A 29 4.733 -10.704 4.439 1.00 0.00 C ATOM 463 O VAL A 29 5.511 -10.925 3.511 1.00 0.00 O ATOM 464 CB VAL A 29 2.761 -9.872 3.156 1.00 0.00 C ATOM 465 CG1 VAL A 29 1.460 -9.098 3.304 1.00 0.00 C ATOM 466 CG2 VAL A 29 3.443 -9.536 1.841 1.00 0.00 C ATOM 0 H VAL A 29 4.839 -8.139 3.341 1.00 0.00 H new ATOM 0 HA VAL A 29 3.115 -9.560 5.263 1.00 0.00 H new ATOM 0 HB VAL A 29 2.525 -10.936 3.153 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.810 -9.313 2.455 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.962 -9.396 4.227 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.674 -8.030 3.336 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.763 -9.744 1.015 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.714 -8.480 1.831 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.342 -10.142 1.732 1.00 0.00 H new ATOM 476 N LEU A 30 4.733 -11.407 5.568 1.00 0.00 N ATOM 477 CA LEU A 30 5.669 -12.504 5.785 1.00 0.00 C ATOM 478 C LEU A 30 5.262 -13.733 4.979 1.00 0.00 C ATOM 479 O LEU A 30 4.085 -14.091 4.924 1.00 0.00 O ATOM 480 CB LEU A 30 5.736 -12.857 7.273 1.00 0.00 C ATOM 481 CG LEU A 30 4.395 -13.228 7.913 1.00 0.00 C ATOM 482 CD1 LEU A 30 4.530 -14.495 8.745 1.00 0.00 C ATOM 483 CD2 LEU A 30 3.874 -12.082 8.766 1.00 0.00 C ATOM 0 H LEU A 30 4.096 -11.236 6.346 1.00 0.00 H new ATOM 0 HA LEU A 30 6.654 -12.180 5.449 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.426 -13.691 7.402 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.157 -12.009 7.813 1.00 0.00 H new ATOM 0 HG LEU A 30 3.676 -13.417 7.116 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.567 -14.742 9.191 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.855 -15.316 8.107 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.265 -14.336 9.534 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.921 -12.365 9.212 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.592 -11.860 9.555 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.735 -11.199 8.143 1.00 0.00 H new ATOM 495 N MET A 31 6.242 -14.375 4.352 1.00 0.00 N ATOM 496 CA MET A 31 5.986 -15.564 3.547 1.00 0.00 C ATOM 497 C MET A 31 6.827 -16.740 4.032 1.00 0.00 C ATOM 498 O MET A 31 7.748 -16.569 4.831 1.00 0.00 O ATOM 499 CB MET A 31 6.284 -15.282 2.072 1.00 0.00 C ATOM 500 CG MET A 31 5.332 -15.982 1.115 1.00 0.00 C ATOM 501 SD MET A 31 4.120 -14.859 0.393 1.00 0.00 S ATOM 502 CE MET A 31 4.945 -14.405 -1.130 1.00 0.00 C ATOM 0 H MET A 31 7.221 -14.092 4.386 1.00 0.00 H new ATOM 0 HA MET A 31 4.933 -15.825 3.654 1.00 0.00 H new ATOM 0 HB2 MET A 31 6.235 -14.207 1.899 1.00 0.00 H new ATOM 0 HB3 MET A 31 7.304 -15.594 1.850 1.00 0.00 H new ATOM 0 HG2 MET A 31 5.906 -16.452 0.317 1.00 0.00 H new ATOM 0 HG3 MET A 31 4.812 -16.779 1.645 1.00 0.00 H new ATOM 0 HE1 MET A 31 4.595 -13.425 -1.455 1.00 0.00 H new ATOM 0 HE2 MET A 31 6.022 -14.369 -0.964 1.00 0.00 H new ATOM 0 HE3 MET A 31 4.721 -15.144 -1.899 1.00 0.00 H new ATOM 512 N GLY A 32 6.504 -17.933 3.544 1.00 0.00 N ATOM 513 CA GLY A 32 7.239 -19.119 3.939 1.00 0.00 C ATOM 514 C GLY A 32 8.696 -19.063 3.526 1.00 0.00 C ATOM 515 O GLY A 32 9.587 -19.361 4.324 1.00 0.00 O ATOM 0 H GLY A 32 5.746 -18.099 2.882 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.176 -19.238 5.021 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.772 -19.997 3.493 1.00 0.00 H new ATOM 519 N GLU A 33 8.942 -18.682 2.277 1.00 0.00 N ATOM 520 CA GLU A 33 10.303 -18.587 1.760 1.00 0.00 C ATOM 521 C GLU A 33 10.778 -17.138 1.739 1.00 0.00 C ATOM 522 O GLU A 33 11.680 -16.761 2.485 1.00 0.00 O ATOM 523 CB GLU A 33 10.377 -19.182 0.352 1.00 0.00 C ATOM 524 CG GLU A 33 9.852 -20.605 0.264 1.00 0.00 C ATOM 525 CD GLU A 33 10.622 -21.450 -0.733 1.00 0.00 C ATOM 526 OE1 GLU A 33 11.847 -21.248 -0.861 1.00 0.00 O ATOM 527 OE2 GLU A 33 9.999 -22.314 -1.385 1.00 0.00 O ATOM 0 H GLU A 33 8.217 -18.434 1.604 1.00 0.00 H new ATOM 0 HA GLU A 33 10.958 -19.154 2.422 1.00 0.00 H new ATOM 0 HB2 GLU A 33 9.808 -18.551 -0.330 1.00 0.00 H new ATOM 0 HB3 GLU A 33 11.413 -19.164 0.013 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.907 -21.070 1.248 1.00 0.00 H new ATOM 0 HG3 GLU A 33 8.800 -20.583 -0.020 1.00 0.00 H new ATOM 534 N SER A 34 10.165 -16.332 0.878 1.00 0.00 N ATOM 535 CA SER A 34 10.525 -14.924 0.760 1.00 0.00 C ATOM 536 C SER A 34 9.295 -14.034 0.899 1.00 0.00 C ATOM 537 O SER A 34 8.251 -14.303 0.302 1.00 0.00 O ATOM 538 CB SER A 34 11.210 -14.663 -0.584 1.00 0.00 C ATOM 539 OG SER A 34 11.584 -13.303 -0.710 1.00 0.00 O ATOM 0 H SER A 34 9.417 -16.630 0.252 1.00 0.00 H new ATOM 0 HA SER A 34 11.218 -14.682 1.566 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.093 -15.296 -0.675 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.537 -14.935 -1.397 1.00 0.00 H new ATOM 0 HG SER A 34 12.021 -13.163 -1.576 1.00 0.00 H new ATOM 545 N PHE A 35 9.424 -12.973 1.689 1.00 0.00 N ATOM 546 CA PHE A 35 8.321 -12.043 1.905 1.00 0.00 C ATOM 547 C PHE A 35 8.293 -10.970 0.822 1.00 0.00 C ATOM 548 O PHE A 35 9.334 -10.574 0.299 1.00 0.00 O ATOM 549 CB PHE A 35 8.442 -11.389 3.283 1.00 0.00 C ATOM 550 CG PHE A 35 9.795 -10.793 3.550 1.00 0.00 C ATOM 551 CD1 PHE A 35 10.095 -9.508 3.127 1.00 0.00 C ATOM 552 CD2 PHE A 35 10.765 -11.519 4.222 1.00 0.00 C ATOM 553 CE1 PHE A 35 11.340 -8.958 3.370 1.00 0.00 C ATOM 554 CE2 PHE A 35 12.010 -10.973 4.469 1.00 0.00 C ATOM 555 CZ PHE A 35 12.298 -9.691 4.043 1.00 0.00 C ATOM 0 H PHE A 35 10.280 -12.736 2.190 1.00 0.00 H new ATOM 0 HA PHE A 35 7.389 -12.606 1.857 1.00 0.00 H new ATOM 0 HB2 PHE A 35 7.686 -10.609 3.373 1.00 0.00 H new ATOM 0 HB3 PHE A 35 8.224 -12.133 4.049 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.349 -8.930 2.602 1.00 0.00 H new ATOM 0 HD2 PHE A 35 10.546 -12.522 4.556 1.00 0.00 H new ATOM 0 HE1 PHE A 35 11.563 -7.956 3.034 1.00 0.00 H new ATOM 0 HE2 PHE A 35 12.758 -11.548 4.995 1.00 0.00 H new ATOM 0 HZ PHE A 35 13.270 -9.263 4.236 1.00 0.00 H new ATOM 565 N LEU A 36 7.094 -10.504 0.489 1.00 0.00 N ATOM 566 CA LEU A 36 6.931 -9.475 -0.532 1.00 0.00 C ATOM 567 C LEU A 36 7.045 -8.082 0.080 1.00 0.00 C ATOM 568 O LEU A 36 6.088 -7.565 0.655 1.00 0.00 O ATOM 569 CB LEU A 36 5.579 -9.633 -1.233 1.00 0.00 C ATOM 570 CG LEU A 36 5.638 -9.621 -2.761 1.00 0.00 C ATOM 571 CD1 LEU A 36 6.235 -8.316 -3.263 1.00 0.00 C ATOM 572 CD2 LEU A 36 6.441 -10.808 -3.271 1.00 0.00 C ATOM 0 H LEU A 36 6.221 -10.822 0.911 1.00 0.00 H new ATOM 0 HA LEU A 36 7.727 -9.594 -1.267 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.126 -10.570 -0.909 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.920 -8.830 -0.904 1.00 0.00 H new ATOM 0 HG LEU A 36 4.621 -9.702 -3.146 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.269 -8.327 -4.352 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.620 -7.481 -2.927 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.245 -8.203 -2.870 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.473 -10.784 -4.360 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.456 -10.757 -2.877 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.970 -11.734 -2.942 1.00 0.00 H new ATOM 584 N ARG A 37 8.224 -7.481 -0.049 1.00 0.00 N ATOM 585 CA ARG A 37 8.464 -6.149 0.492 1.00 0.00 C ATOM 586 C ARG A 37 8.206 -5.078 -0.562 1.00 0.00 C ATOM 587 O ARG A 37 8.893 -5.017 -1.582 1.00 0.00 O ATOM 588 CB ARG A 37 9.900 -6.037 1.008 1.00 0.00 C ATOM 589 CG ARG A 37 10.952 -6.282 -0.061 1.00 0.00 C ATOM 590 CD ARG A 37 11.650 -4.993 -0.466 1.00 0.00 C ATOM 591 NE ARG A 37 12.347 -4.372 0.659 1.00 0.00 N ATOM 592 CZ ARG A 37 12.788 -3.116 0.656 1.00 0.00 C ATOM 593 NH1 ARG A 37 12.609 -2.345 -0.410 1.00 0.00 N ATOM 594 NH2 ARG A 37 13.412 -2.630 1.720 1.00 0.00 N ATOM 0 H ARG A 37 9.027 -7.895 -0.523 1.00 0.00 H new ATOM 0 HA ARG A 37 7.773 -5.991 1.320 1.00 0.00 H new ATOM 0 HB2 ARG A 37 10.049 -5.044 1.431 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.043 -6.753 1.817 1.00 0.00 H new ATOM 0 HG2 ARG A 37 11.689 -6.994 0.310 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.484 -6.733 -0.936 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.363 -5.202 -1.264 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.917 -4.294 -0.869 1.00 0.00 H new ATOM 0 HE ARG A 37 12.505 -4.934 1.495 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.131 -2.714 -1.232 1.00 0.00 H new ATOM 0 HH12 ARG A 37 12.949 -1.383 -0.407 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.554 -3.219 2.541 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.750 -1.668 1.718 1.00 0.00 H new ATOM 608 N SER A 38 7.211 -4.233 -0.308 1.00 0.00 N ATOM 609 CA SER A 38 6.861 -3.162 -1.234 1.00 0.00 C ATOM 610 C SER A 38 7.274 -1.802 -0.670 1.00 0.00 C ATOM 611 O SER A 38 6.739 -1.359 0.346 1.00 0.00 O ATOM 612 CB SER A 38 5.357 -3.175 -1.514 1.00 0.00 C ATOM 613 OG SER A 38 5.080 -2.743 -2.835 1.00 0.00 O ATOM 0 H SER A 38 6.633 -4.270 0.532 1.00 0.00 H new ATOM 0 HA SER A 38 7.399 -3.329 -2.167 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.965 -4.182 -1.368 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.846 -2.527 -0.802 1.00 0.00 H new ATOM 0 HG SER A 38 4.342 -3.272 -3.204 1.00 0.00 H new ATOM 619 N PRO A 39 8.233 -1.118 -1.322 1.00 0.00 N ATOM 620 CA PRO A 39 8.707 0.195 -0.871 1.00 0.00 C ATOM 621 C PRO A 39 7.562 1.167 -0.610 1.00 0.00 C ATOM 622 O PRO A 39 6.493 1.059 -1.210 1.00 0.00 O ATOM 623 CB PRO A 39 9.566 0.682 -2.040 1.00 0.00 C ATOM 624 CG PRO A 39 10.039 -0.563 -2.704 1.00 0.00 C ATOM 625 CD PRO A 39 8.929 -1.566 -2.544 1.00 0.00 C ATOM 0 HA PRO A 39 9.246 0.131 0.074 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.988 1.301 -2.726 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.403 1.288 -1.692 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.255 -0.385 -3.757 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.960 -0.924 -2.246 1.00 0.00 H new ATOM 0 HD2 PRO A 39 8.263 -1.569 -3.407 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.316 -2.579 -2.437 1.00 0.00 H new ATOM 633 N ALA A 40 7.793 2.118 0.291 1.00 0.00 N ATOM 634 CA ALA A 40 6.780 3.110 0.631 1.00 0.00 C ATOM 635 C ALA A 40 6.347 3.898 -0.600 1.00 0.00 C ATOM 636 O ALA A 40 7.179 4.445 -1.323 1.00 0.00 O ATOM 637 CB ALA A 40 7.305 4.052 1.705 1.00 0.00 C ATOM 0 H ALA A 40 8.672 2.222 0.798 1.00 0.00 H new ATOM 0 HA ALA A 40 5.907 2.584 1.018 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.539 4.788 1.950 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.558 3.481 2.598 1.00 0.00 H new ATOM 0 HB3 ALA A 40 8.195 4.563 1.337 1.00 0.00 H new ATOM 643 N PHE A 41 5.040 3.949 -0.833 1.00 0.00 N ATOM 644 CA PHE A 41 4.496 4.669 -1.981 1.00 0.00 C ATOM 645 C PHE A 41 3.644 5.851 -1.527 1.00 0.00 C ATOM 646 O PHE A 41 3.389 6.026 -0.336 1.00 0.00 O ATOM 647 CB PHE A 41 3.663 3.725 -2.853 1.00 0.00 C ATOM 648 CG PHE A 41 4.213 3.551 -4.241 1.00 0.00 C ATOM 649 CD1 PHE A 41 5.419 2.904 -4.445 1.00 0.00 C ATOM 650 CD2 PHE A 41 3.521 4.035 -5.339 1.00 0.00 C ATOM 651 CE1 PHE A 41 5.928 2.741 -5.720 1.00 0.00 C ATOM 652 CE2 PHE A 41 4.024 3.876 -6.617 1.00 0.00 C ATOM 653 CZ PHE A 41 5.228 3.228 -6.807 1.00 0.00 C ATOM 0 H PHE A 41 4.338 3.501 -0.244 1.00 0.00 H new ATOM 0 HA PHE A 41 5.330 5.052 -2.569 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.606 2.750 -2.368 1.00 0.00 H new ATOM 0 HB3 PHE A 41 2.645 4.108 -2.919 1.00 0.00 H new ATOM 0 HD1 PHE A 41 5.969 2.522 -3.598 1.00 0.00 H new ATOM 0 HD2 PHE A 41 2.578 4.542 -5.195 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.870 2.234 -5.866 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.476 4.258 -7.465 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.622 3.102 -7.804 1.00 0.00 H new ATOM 663 N THR A 42 3.207 6.661 -2.486 1.00 0.00 N ATOM 664 CA THR A 42 2.385 7.828 -2.187 1.00 0.00 C ATOM 665 C THR A 42 0.929 7.593 -2.573 1.00 0.00 C ATOM 666 O THR A 42 0.193 8.537 -2.859 1.00 0.00 O ATOM 667 CB THR A 42 2.901 9.081 -2.916 1.00 0.00 C ATOM 668 OG1 THR A 42 4.328 9.025 -3.038 1.00 0.00 O ATOM 669 CG2 THR A 42 2.502 10.345 -2.169 1.00 0.00 C ATOM 0 H THR A 42 3.409 6.530 -3.477 1.00 0.00 H new ATOM 0 HA THR A 42 2.450 7.990 -1.111 1.00 0.00 H new ATOM 0 HB THR A 42 2.452 9.107 -3.909 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.648 9.825 -3.505 1.00 0.00 H new ATOM 0 HG21 THR A 42 2.878 11.217 -2.703 1.00 0.00 H new ATOM 0 HG22 THR A 42 1.415 10.401 -2.102 1.00 0.00 H new ATOM 0 HG23 THR A 42 2.926 10.324 -1.165 1.00 0.00 H new ATOM 677 N VAL A 43 0.517 6.328 -2.578 1.00 0.00 N ATOM 678 CA VAL A 43 -0.852 5.973 -2.927 1.00 0.00 C ATOM 679 C VAL A 43 -1.415 4.940 -1.950 1.00 0.00 C ATOM 680 O VAL A 43 -0.813 3.888 -1.736 1.00 0.00 O ATOM 681 CB VAL A 43 -0.938 5.417 -4.363 1.00 0.00 C ATOM 682 CG1 VAL A 43 -0.131 4.134 -4.495 1.00 0.00 C ATOM 683 CG2 VAL A 43 -2.388 5.186 -4.762 1.00 0.00 C ATOM 0 H VAL A 43 1.112 5.534 -2.344 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.446 6.885 -2.866 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.511 6.156 -5.041 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -0.206 3.760 -5.516 1.00 0.00 H new ATOM 0 HG12 VAL A 43 0.914 4.335 -4.259 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.521 3.386 -3.805 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.428 4.794 -5.778 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -2.844 4.470 -4.078 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.933 6.129 -4.716 1.00 0.00 H new ATOM 693 N PRO A 44 -2.576 5.228 -1.334 1.00 0.00 N ATOM 694 CA PRO A 44 -3.205 4.321 -0.374 1.00 0.00 C ATOM 695 C PRO A 44 -4.043 3.236 -1.046 1.00 0.00 C ATOM 696 O PRO A 44 -4.301 2.187 -0.456 1.00 0.00 O ATOM 697 CB PRO A 44 -4.093 5.259 0.436 1.00 0.00 C ATOM 698 CG PRO A 44 -4.504 6.313 -0.536 1.00 0.00 C ATOM 699 CD PRO A 44 -3.365 6.463 -1.515 1.00 0.00 C ATOM 0 HA PRO A 44 -2.472 3.772 0.217 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.958 4.735 0.843 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -3.553 5.686 1.281 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -5.422 6.029 -1.050 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.703 7.255 -0.025 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.728 6.559 -2.538 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.770 7.352 -1.303 1.00 0.00 H new ATOM 707 N GLU A 45 -4.473 3.496 -2.277 1.00 0.00 N ATOM 708 CA GLU A 45 -5.288 2.537 -3.017 1.00 0.00 C ATOM 709 C GLU A 45 -4.450 1.358 -3.504 1.00 0.00 C ATOM 710 O GLU A 45 -4.954 0.243 -3.642 1.00 0.00 O ATOM 711 CB GLU A 45 -5.970 3.221 -4.204 1.00 0.00 C ATOM 712 CG GLU A 45 -4.997 3.790 -5.224 1.00 0.00 C ATOM 713 CD GLU A 45 -5.504 3.660 -6.647 1.00 0.00 C ATOM 714 OE1 GLU A 45 -6.198 4.586 -7.118 1.00 0.00 O ATOM 715 OE2 GLU A 45 -5.206 2.632 -7.292 1.00 0.00 O ATOM 0 H GLU A 45 -4.272 4.359 -2.782 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.051 2.155 -2.339 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.623 2.503 -4.700 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -6.605 4.026 -3.833 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.816 4.841 -5.001 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.040 3.276 -5.134 1.00 0.00 H new ATOM 722 N SER A 46 -3.171 1.608 -3.759 1.00 0.00 N ATOM 723 CA SER A 46 -2.267 0.562 -4.228 1.00 0.00 C ATOM 724 C SER A 46 -1.814 -0.324 -3.072 1.00 0.00 C ATOM 725 O SER A 46 -1.546 -1.511 -3.256 1.00 0.00 O ATOM 726 CB SER A 46 -1.052 1.180 -4.921 1.00 0.00 C ATOM 727 OG SER A 46 -0.503 0.293 -5.879 1.00 0.00 O ATOM 0 H SER A 46 -2.736 2.524 -3.649 1.00 0.00 H new ATOM 0 HA SER A 46 -2.808 -0.056 -4.945 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.342 2.111 -5.408 1.00 0.00 H new ATOM 0 HB3 SER A 46 -0.295 1.431 -4.178 1.00 0.00 H new ATOM 0 HG SER A 46 0.271 0.713 -6.308 1.00 0.00 H new ATOM 733 N ALA A 47 -1.731 0.261 -1.882 1.00 0.00 N ATOM 734 CA ALA A 47 -1.311 -0.472 -0.694 1.00 0.00 C ATOM 735 C ALA A 47 -2.223 -1.668 -0.436 1.00 0.00 C ATOM 736 O ALA A 47 -1.756 -2.796 -0.280 1.00 0.00 O ATOM 737 CB ALA A 47 -1.296 0.451 0.515 1.00 0.00 C ATOM 0 H ALA A 47 -1.950 1.243 -1.715 1.00 0.00 H new ATOM 0 HA ALA A 47 -0.302 -0.847 -0.866 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.981 -0.108 1.396 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -0.600 1.271 0.338 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.296 0.852 0.679 1.00 0.00 H new ATOM 743 N GLN A 48 -3.525 -1.410 -0.392 1.00 0.00 N ATOM 744 CA GLN A 48 -4.507 -2.462 -0.151 1.00 0.00 C ATOM 745 C GLN A 48 -4.541 -3.458 -1.306 1.00 0.00 C ATOM 746 O GLN A 48 -4.911 -4.618 -1.125 1.00 0.00 O ATOM 747 CB GLN A 48 -5.894 -1.850 0.050 1.00 0.00 C ATOM 748 CG GLN A 48 -6.905 -2.819 0.640 1.00 0.00 C ATOM 749 CD GLN A 48 -7.822 -3.415 -0.410 1.00 0.00 C ATOM 750 OE1 GLN A 48 -8.739 -2.755 -0.897 1.00 0.00 O ATOM 751 NE2 GLN A 48 -7.577 -4.672 -0.763 1.00 0.00 N ATOM 0 H GLN A 48 -3.926 -0.481 -0.520 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.214 -2.997 0.752 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -5.808 -0.983 0.705 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.266 -1.489 -0.909 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.376 -3.622 1.154 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.504 -2.302 1.389 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.805 -5.181 -0.333 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.161 -5.128 -1.465 1.00 0.00 H new ATOM 760 N ARG A 49 -4.161 -2.998 -2.494 1.00 0.00 N ATOM 761 CA ARG A 49 -4.156 -3.852 -3.678 1.00 0.00 C ATOM 762 C ARG A 49 -2.881 -4.688 -3.756 1.00 0.00 C ATOM 763 O ARG A 49 -2.860 -5.745 -4.386 1.00 0.00 O ATOM 764 CB ARG A 49 -4.301 -3.002 -4.943 1.00 0.00 C ATOM 765 CG ARG A 49 -5.207 -3.623 -5.992 1.00 0.00 C ATOM 766 CD ARG A 49 -5.964 -2.561 -6.773 1.00 0.00 C ATOM 767 NE ARG A 49 -6.708 -1.661 -5.896 1.00 0.00 N ATOM 768 CZ ARG A 49 -7.146 -0.460 -6.266 1.00 0.00 C ATOM 769 NH1 ARG A 49 -6.922 -0.012 -7.495 1.00 0.00 N ATOM 770 NH2 ARG A 49 -7.813 0.297 -5.404 1.00 0.00 N ATOM 0 H ARG A 49 -3.853 -2.040 -2.663 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.003 -4.533 -3.602 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.694 -2.023 -4.670 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.314 -2.840 -5.377 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.612 -4.225 -6.678 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -5.916 -4.296 -5.510 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -5.261 -1.983 -7.373 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -6.653 -3.043 -7.466 1.00 0.00 H new ATOM 0 HE ARG A 49 -6.903 -1.971 -4.944 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -6.411 -0.589 -8.163 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -7.261 0.910 -7.772 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.990 -0.042 -4.458 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.149 1.218 -5.687 1.00 0.00 H new ATOM 784 N TRP A 50 -1.816 -4.207 -3.120 1.00 0.00 N ATOM 785 CA TRP A 50 -0.541 -4.914 -3.129 1.00 0.00 C ATOM 786 C TRP A 50 -0.488 -5.975 -2.032 1.00 0.00 C ATOM 787 O TRP A 50 -0.284 -7.157 -2.308 1.00 0.00 O ATOM 788 CB TRP A 50 0.613 -3.926 -2.950 1.00 0.00 C ATOM 789 CG TRP A 50 1.963 -4.553 -3.125 1.00 0.00 C ATOM 790 CD1 TRP A 50 2.595 -5.395 -2.255 1.00 0.00 C ATOM 791 CD2 TRP A 50 2.847 -4.388 -4.240 1.00 0.00 C ATOM 792 NE1 TRP A 50 3.819 -5.763 -2.761 1.00 0.00 N ATOM 793 CE2 TRP A 50 3.996 -5.159 -3.978 1.00 0.00 C ATOM 794 CE3 TRP A 50 2.779 -3.665 -5.434 1.00 0.00 C ATOM 795 CZ2 TRP A 50 5.067 -5.224 -4.866 1.00 0.00 C ATOM 796 CZ3 TRP A 50 3.842 -3.731 -6.315 1.00 0.00 C ATOM 797 CH2 TRP A 50 4.972 -4.507 -6.027 1.00 0.00 C ATOM 0 H TRP A 50 -1.811 -3.333 -2.594 1.00 0.00 H new ATOM 0 HA TRP A 50 -0.443 -5.413 -4.093 1.00 0.00 H new ATOM 0 HB2 TRP A 50 0.501 -3.114 -3.668 1.00 0.00 H new ATOM 0 HB3 TRP A 50 0.552 -3.483 -1.956 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.192 -5.724 -1.308 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.487 -6.385 -2.305 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.911 -3.065 -5.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 5.941 -5.819 -4.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 3.801 -3.175 -7.240 1.00 0.00 H new ATOM 0 HH2 TRP A 50 5.785 -4.540 -6.737 1.00 0.00 H new ATOM 808 N ALA A 51 -0.668 -5.545 -0.789 1.00 0.00 N ATOM 809 CA ALA A 51 -0.636 -6.457 0.349 1.00 0.00 C ATOM 810 C ALA A 51 -1.680 -7.560 0.206 1.00 0.00 C ATOM 811 O ALA A 51 -1.353 -8.747 0.255 1.00 0.00 O ATOM 812 CB ALA A 51 -0.850 -5.692 1.645 1.00 0.00 C ATOM 0 H ALA A 51 -0.838 -4.570 -0.543 1.00 0.00 H new ATOM 0 HA ALA A 51 0.347 -6.927 0.374 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.824 -6.386 2.485 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.062 -4.949 1.763 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.818 -5.193 1.617 1.00 0.00 H new ATOM 818 N ASN A 52 -2.936 -7.163 0.033 1.00 0.00 N ATOM 819 CA ASN A 52 -4.027 -8.120 -0.115 1.00 0.00 C ATOM 820 C ASN A 52 -3.771 -9.074 -1.277 1.00 0.00 C ATOM 821 O ASN A 52 -4.245 -10.210 -1.276 1.00 0.00 O ATOM 822 CB ASN A 52 -5.354 -7.387 -0.326 1.00 0.00 C ATOM 823 CG ASN A 52 -6.530 -8.138 0.266 1.00 0.00 C ATOM 824 OD1 ASN A 52 -6.355 -9.062 1.060 1.00 0.00 O ATOM 825 ND2 ASN A 52 -7.738 -7.744 -0.120 1.00 0.00 N ATOM 0 H ASN A 52 -3.224 -6.185 -0.008 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.083 -8.706 0.803 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -5.295 -6.397 0.125 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -5.520 -7.241 -1.393 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -8.568 -8.212 0.244 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -7.836 -6.973 -0.781 1.00 0.00 H new ATOM 832 N GLN A 53 -3.017 -8.608 -2.269 1.00 0.00 N ATOM 833 CA GLN A 53 -2.700 -9.422 -3.436 1.00 0.00 C ATOM 834 C GLN A 53 -1.955 -10.692 -3.032 1.00 0.00 C ATOM 835 O GLN A 53 -2.262 -11.782 -3.515 1.00 0.00 O ATOM 836 CB GLN A 53 -1.861 -8.616 -4.431 1.00 0.00 C ATOM 837 CG GLN A 53 -2.513 -8.469 -5.796 1.00 0.00 C ATOM 838 CD GLN A 53 -1.637 -7.721 -6.783 1.00 0.00 C ATOM 839 OE1 GLN A 53 -0.544 -7.269 -6.441 1.00 0.00 O ATOM 840 NE2 GLN A 53 -2.113 -7.586 -8.014 1.00 0.00 N ATOM 0 H GLN A 53 -2.615 -7.671 -2.287 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.637 -9.712 -3.911 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.675 -7.625 -4.018 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.891 -9.099 -4.551 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -2.740 -9.458 -6.194 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -3.462 -7.943 -5.687 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -3.024 -7.977 -8.254 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -1.568 -7.092 -8.720 1.00 0.00 H new ATOM 849 N ILE A 54 -0.976 -10.542 -2.146 1.00 0.00 N ATOM 850 CA ILE A 54 -0.188 -11.670 -1.678 1.00 0.00 C ATOM 851 C ILE A 54 -1.061 -12.695 -0.960 1.00 0.00 C ATOM 852 O ILE A 54 -0.965 -13.894 -1.220 1.00 0.00 O ATOM 853 CB ILE A 54 0.928 -11.202 -0.726 1.00 0.00 C ATOM 854 CG1 ILE A 54 1.714 -10.044 -1.346 1.00 0.00 C ATOM 855 CG2 ILE A 54 1.853 -12.358 -0.399 1.00 0.00 C ATOM 856 CD1 ILE A 54 2.264 -10.353 -2.722 1.00 0.00 C ATOM 0 H ILE A 54 -0.711 -9.646 -1.738 1.00 0.00 H new ATOM 0 HA ILE A 54 0.258 -12.137 -2.556 1.00 0.00 H new ATOM 0 HB ILE A 54 0.472 -10.847 0.198 1.00 0.00 H new ATOM 0 HG12 ILE A 54 1.066 -9.170 -1.411 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.539 -9.781 -0.685 1.00 0.00 H new ATOM 0 HG21 ILE A 54 2.639 -12.016 0.275 1.00 0.00 H new ATOM 0 HG22 ILE A 54 1.284 -13.154 0.081 1.00 0.00 H new ATOM 0 HG23 ILE A 54 2.302 -12.736 -1.318 1.00 0.00 H new ATOM 0 HD11 ILE A 54 2.809 -9.487 -3.099 1.00 0.00 H new ATOM 0 HD12 ILE A 54 2.938 -11.208 -2.661 1.00 0.00 H new ATOM 0 HD13 ILE A 54 1.442 -10.587 -3.398 1.00 0.00 H new ATOM 868 N ARG A 55 -1.908 -12.216 -0.056 1.00 0.00 N ATOM 869 CA ARG A 55 -2.794 -13.093 0.700 1.00 0.00 C ATOM 870 C ARG A 55 -3.920 -13.623 -0.183 1.00 0.00 C ATOM 871 O ARG A 55 -4.354 -14.766 -0.032 1.00 0.00 O ATOM 872 CB ARG A 55 -3.378 -12.349 1.903 1.00 0.00 C ATOM 873 CG ARG A 55 -3.307 -13.140 3.200 1.00 0.00 C ATOM 874 CD ARG A 55 -4.075 -12.454 4.317 1.00 0.00 C ATOM 875 NE ARG A 55 -5.307 -13.163 4.650 1.00 0.00 N ATOM 876 CZ ARG A 55 -5.985 -12.983 5.781 1.00 0.00 C ATOM 877 NH1 ARG A 55 -5.553 -12.117 6.691 1.00 0.00 N ATOM 878 NH2 ARG A 55 -7.097 -13.669 6.003 1.00 0.00 N ATOM 0 H ARG A 55 -2.000 -11.226 0.171 1.00 0.00 H new ATOM 0 HA ARG A 55 -2.208 -13.940 1.056 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -2.844 -11.407 2.032 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -4.419 -12.100 1.695 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -3.712 -14.139 3.040 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -2.265 -13.262 3.496 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -3.444 -12.388 5.203 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -4.314 -11.433 4.019 1.00 0.00 H new ATOM 0 HE ARG A 55 -5.670 -13.837 3.975 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -4.698 -11.586 6.525 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -6.076 -11.983 7.556 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -7.433 -14.335 5.307 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -7.617 -13.531 6.870 1.00 0.00 H new