USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 291 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 22 SER OG : rot -160:sc= -1.56! USER MOD Set 1.2: A 25 GLN : amide:sc= -1.31! K(o=-2.9!,f=2) USER MOD Single : A 12 CYS SG : rot 180:sc= -0.27 USER MOD Single : A 14 THR OG1 : rot 102:sc= 1.18 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -164:sc= -0.412 (180deg=-0.626) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -87:sc= 0.886 USER MOD Single : A 34 ASN : amide:sc= -0.165 K(o=-0.16,f=-2.3!) USER MOD Single : A 35 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 36 SER OG : rot 120:sc= -0.911 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N PRO A 9 -10.674 -3.714 -2.402 1.00 0.00 N ATOM 81 CA PRO A 9 -11.092 -4.944 -1.752 1.00 0.00 C ATOM 82 C PRO A 9 -10.571 -5.008 -0.314 1.00 0.00 C ATOM 83 O PRO A 9 -9.435 -4.623 -0.044 1.00 0.00 O ATOM 84 CB PRO A 9 -10.547 -6.058 -2.631 1.00 0.00 C ATOM 85 CG PRO A 9 -9.457 -5.424 -3.479 1.00 0.00 C ATOM 86 CD PRO A 9 -9.595 -3.915 -3.365 1.00 0.00 C ATOM 0 HA PRO A 9 -12.175 -5.023 -1.657 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.148 -6.872 -2.027 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -11.332 -6.481 -3.257 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.473 -5.744 -3.137 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.551 -5.738 -4.518 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.667 -3.457 -3.022 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.835 -3.465 -4.328 1.00 0.00 H new ATOM 94 N GLU A 10 -11.428 -5.498 0.570 1.00 0.00 N ATOM 95 CA GLU A 10 -11.069 -5.618 1.973 1.00 0.00 C ATOM 96 C GLU A 10 -10.132 -6.809 2.181 1.00 0.00 C ATOM 97 O GLU A 10 -9.273 -6.782 3.062 1.00 0.00 O ATOM 98 CB GLU A 10 -12.317 -5.742 2.849 1.00 0.00 C ATOM 99 CG GLU A 10 -13.218 -6.879 2.363 1.00 0.00 C ATOM 100 CD GLU A 10 -14.069 -7.432 3.508 1.00 0.00 C ATOM 101 OE1 GLU A 10 -15.066 -6.761 3.849 1.00 0.00 O ATOM 102 OE2 GLU A 10 -13.702 -8.514 4.016 1.00 0.00 O ATOM 0 H GLU A 10 -12.370 -5.816 0.342 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.544 -4.711 2.273 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.023 -5.923 3.883 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.871 -4.803 2.834 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.866 -6.518 1.565 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.607 -7.677 1.941 1.00 0.00 H new ATOM 109 N ASP A 11 -10.328 -7.827 1.356 1.00 0.00 N ATOM 110 CA ASP A 11 -9.512 -9.026 1.439 1.00 0.00 C ATOM 111 C ASP A 11 -8.050 -8.662 1.173 1.00 0.00 C ATOM 112 O ASP A 11 -7.191 -8.856 2.032 1.00 0.00 O ATOM 113 CB ASP A 11 -9.939 -10.058 0.393 1.00 0.00 C ATOM 114 CG ASP A 11 -10.578 -11.327 0.961 1.00 0.00 C ATOM 115 OD1 ASP A 11 -10.558 -11.466 2.203 1.00 0.00 O ATOM 116 OD2 ASP A 11 -11.072 -12.130 0.139 1.00 0.00 O ATOM 0 H ASP A 11 -11.041 -7.846 0.626 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.637 -9.450 2.435 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -10.645 -9.589 -0.292 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.066 -10.341 -0.195 1.00 0.00 H new ATOM 121 N CYS A 12 -7.811 -8.139 -0.021 1.00 0.00 N ATOM 122 CA CYS A 12 -6.468 -7.745 -0.411 1.00 0.00 C ATOM 123 C CYS A 12 -5.887 -6.861 0.694 1.00 0.00 C ATOM 124 O CYS A 12 -4.831 -7.167 1.248 1.00 0.00 O ATOM 125 CB CYS A 12 -6.457 -7.041 -1.769 1.00 0.00 C ATOM 126 SG CYS A 12 -7.028 -8.191 -3.074 1.00 0.00 S ATOM 0 H CYS A 12 -8.525 -7.979 -0.731 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.846 -8.632 -0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.103 -6.163 -1.738 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.451 -6.689 -1.997 1.00 0.00 H new ATOM 0 HG CYS A 12 -7.017 -7.583 -4.223 1.00 0.00 H new ATOM 132 N VAL A 13 -6.601 -5.783 0.983 1.00 0.00 N ATOM 133 CA VAL A 13 -6.168 -4.853 2.012 1.00 0.00 C ATOM 134 C VAL A 13 -5.811 -5.631 3.280 1.00 0.00 C ATOM 135 O VAL A 13 -4.703 -5.503 3.799 1.00 0.00 O ATOM 136 CB VAL A 13 -7.247 -3.793 2.246 1.00 0.00 C ATOM 137 CG1 VAL A 13 -6.853 -2.852 3.387 1.00 0.00 C ATOM 138 CG2 VAL A 13 -7.534 -3.010 0.963 1.00 0.00 C ATOM 0 H VAL A 13 -7.476 -5.533 0.523 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.271 -4.322 1.693 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.164 -4.306 2.537 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.637 -2.109 3.533 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.723 -3.427 4.304 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.918 -2.350 3.138 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.304 -2.263 1.157 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.623 -2.513 0.628 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.879 -3.695 0.188 1.00 0.00 H new ATOM 148 N THR A 14 -6.769 -6.422 3.740 1.00 0.00 N ATOM 149 CA THR A 14 -6.569 -7.221 4.937 1.00 0.00 C ATOM 150 C THR A 14 -5.212 -7.927 4.886 1.00 0.00 C ATOM 151 O THR A 14 -4.359 -7.702 5.743 1.00 0.00 O ATOM 152 CB THR A 14 -7.750 -8.185 5.066 1.00 0.00 C ATOM 153 OG1 THR A 14 -8.818 -7.364 5.530 1.00 0.00 O ATOM 154 CG2 THR A 14 -7.552 -9.208 6.186 1.00 0.00 C ATOM 0 H THR A 14 -7.686 -6.527 3.305 1.00 0.00 H new ATOM 0 HA THR A 14 -6.543 -6.596 5.829 1.00 0.00 H new ATOM 0 HB THR A 14 -7.897 -8.707 4.121 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.412 -7.146 4.782 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.419 -9.867 6.234 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.658 -9.798 5.986 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.438 -8.688 7.137 1.00 0.00 H new ATOM 162 N THR A 15 -5.055 -8.766 3.873 1.00 0.00 N ATOM 163 CA THR A 15 -3.817 -9.507 3.699 1.00 0.00 C ATOM 164 C THR A 15 -2.616 -8.627 4.053 1.00 0.00 C ATOM 165 O THR A 15 -1.780 -9.012 4.869 1.00 0.00 O ATOM 166 CB THR A 15 -3.781 -10.036 2.265 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.718 -11.109 2.267 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.449 -10.706 1.921 1.00 0.00 C ATOM 0 H THR A 15 -5.765 -8.949 3.164 1.00 0.00 H new ATOM 0 HA THR A 15 -3.767 -10.360 4.376 1.00 0.00 H new ATOM 0 HB THR A 15 -3.965 -9.216 1.571 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.759 -11.509 1.373 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.477 -11.064 0.892 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.639 -9.985 2.033 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.281 -11.547 2.593 1.00 0.00 H new ATOM 176 N ILE A 16 -2.569 -7.464 3.421 1.00 0.00 N ATOM 177 CA ILE A 16 -1.484 -6.527 3.659 1.00 0.00 C ATOM 178 C ILE A 16 -1.381 -6.242 5.159 1.00 0.00 C ATOM 179 O ILE A 16 -0.443 -6.690 5.816 1.00 0.00 O ATOM 180 CB ILE A 16 -1.665 -5.270 2.806 1.00 0.00 C ATOM 181 CG1 ILE A 16 -1.722 -5.621 1.318 1.00 0.00 C ATOM 182 CG2 ILE A 16 -0.576 -4.239 3.110 1.00 0.00 C ATOM 183 CD1 ILE A 16 -2.018 -4.380 0.473 1.00 0.00 C ATOM 0 H ILE A 16 -3.264 -7.149 2.745 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.533 -6.960 3.350 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.621 -4.815 3.067 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.773 -6.059 1.007 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.492 -6.374 1.147 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.728 -3.355 2.490 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.625 -3.957 4.162 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.402 -4.669 2.895 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.053 -4.657 -0.581 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.978 -3.959 0.770 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.234 -3.639 0.627 1.00 0.00 H new ATOM 195 N VAL A 17 -2.359 -5.500 5.656 1.00 0.00 N ATOM 196 CA VAL A 17 -2.391 -5.150 7.066 1.00 0.00 C ATOM 197 C VAL A 17 -2.032 -6.382 7.901 1.00 0.00 C ATOM 198 O VAL A 17 -1.258 -6.287 8.852 1.00 0.00 O ATOM 199 CB VAL A 17 -3.754 -4.559 7.429 1.00 0.00 C ATOM 200 CG1 VAL A 17 -3.844 -4.266 8.928 1.00 0.00 C ATOM 201 CG2 VAL A 17 -4.044 -3.302 6.606 1.00 0.00 C ATOM 0 H VAL A 17 -3.136 -5.131 5.107 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.650 -4.381 7.285 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.515 -5.301 7.187 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.823 -3.847 9.159 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.704 -5.190 9.488 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.069 -3.552 9.206 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.019 -2.902 6.884 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.276 -2.554 6.802 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.044 -3.553 5.545 1.00 0.00 H new ATOM 211 N SER A 18 -2.611 -7.509 7.513 1.00 0.00 N ATOM 212 CA SER A 18 -2.362 -8.757 8.214 1.00 0.00 C ATOM 213 C SER A 18 -0.859 -8.950 8.421 1.00 0.00 C ATOM 214 O SER A 18 -0.425 -9.372 9.493 1.00 0.00 O ATOM 215 CB SER A 18 -2.948 -9.945 7.448 1.00 0.00 C ATOM 216 OG SER A 18 -3.161 -11.072 8.293 1.00 0.00 O ATOM 0 H SER A 18 -3.251 -7.584 6.723 1.00 0.00 H new ATOM 0 HA SER A 18 -2.853 -8.707 9.186 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.893 -9.651 6.991 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.274 -10.222 6.637 1.00 0.00 H new ATOM 0 HG SER A 18 -3.537 -11.809 7.767 1.00 0.00 H new ATOM 222 N MET A 19 -0.104 -8.631 7.380 1.00 0.00 N ATOM 223 CA MET A 19 1.342 -8.764 7.435 1.00 0.00 C ATOM 224 C MET A 19 1.936 -7.848 8.507 1.00 0.00 C ATOM 225 O MET A 19 3.031 -8.101 9.007 1.00 0.00 O ATOM 226 CB MET A 19 1.939 -8.410 6.072 1.00 0.00 C ATOM 227 CG MET A 19 1.105 -9.006 4.936 1.00 0.00 C ATOM 228 SD MET A 19 2.177 -9.598 3.637 1.00 0.00 S ATOM 229 CE MET A 19 1.485 -8.725 2.242 1.00 0.00 C ATOM 0 H MET A 19 -0.467 -8.281 6.493 1.00 0.00 H new ATOM 0 HA MET A 19 1.584 -9.796 7.691 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.987 -7.327 5.963 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.962 -8.782 6.011 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.492 -9.824 5.314 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.423 -8.253 4.541 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.837 -9.181 1.317 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.397 -8.779 2.282 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.798 -7.681 2.274 1.00 0.00 H new ATOM 239 N GLY A 20 1.188 -6.802 8.827 1.00 0.00 N ATOM 240 CA GLY A 20 1.628 -5.847 9.830 1.00 0.00 C ATOM 241 C GLY A 20 1.897 -4.478 9.203 1.00 0.00 C ATOM 242 O GLY A 20 2.704 -3.704 9.716 1.00 0.00 O ATOM 0 H GLY A 20 0.281 -6.595 8.410 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.868 -5.753 10.606 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.533 -6.214 10.314 1.00 0.00 H new ATOM 246 N PHE A 21 1.207 -4.221 8.101 1.00 0.00 N ATOM 247 CA PHE A 21 1.362 -2.959 7.398 1.00 0.00 C ATOM 248 C PHE A 21 0.306 -1.947 7.849 1.00 0.00 C ATOM 249 O PHE A 21 -0.672 -2.313 8.499 1.00 0.00 O ATOM 250 CB PHE A 21 1.170 -3.250 5.909 1.00 0.00 C ATOM 251 CG PHE A 21 2.371 -3.929 5.247 1.00 0.00 C ATOM 252 CD1 PHE A 21 3.540 -3.250 5.100 1.00 0.00 C ATOM 253 CD2 PHE A 21 2.269 -5.211 4.806 1.00 0.00 C ATOM 254 CE1 PHE A 21 4.654 -3.880 4.486 1.00 0.00 C ATOM 255 CE2 PHE A 21 3.384 -5.842 4.193 1.00 0.00 C ATOM 256 CZ PHE A 21 4.553 -5.163 4.046 1.00 0.00 C ATOM 0 H PHE A 21 0.539 -4.866 7.678 1.00 0.00 H new ATOM 0 HA PHE A 21 2.345 -2.535 7.606 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.293 -3.884 5.784 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.963 -2.314 5.390 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.621 -2.232 5.450 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.340 -5.750 4.922 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.582 -3.340 4.368 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.303 -6.861 3.844 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.401 -5.642 3.580 1.00 0.00 H new ATOM 266 N SER A 22 0.539 -0.695 7.485 1.00 0.00 N ATOM 267 CA SER A 22 -0.380 0.372 7.843 1.00 0.00 C ATOM 268 C SER A 22 -1.582 0.367 6.896 1.00 0.00 C ATOM 269 O SER A 22 -1.425 0.194 5.689 1.00 0.00 O ATOM 270 CB SER A 22 0.317 1.734 7.810 1.00 0.00 C ATOM 271 OG SER A 22 1.682 1.645 8.209 1.00 0.00 O ATOM 0 H SER A 22 1.351 -0.395 6.946 1.00 0.00 H new ATOM 0 HA SER A 22 -0.727 0.197 8.861 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.260 2.146 6.803 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.209 2.426 8.468 1.00 0.00 H new ATOM 0 HG SER A 22 2.002 2.531 8.481 1.00 0.00 H new ATOM 277 N ARG A 23 -2.756 0.561 7.480 1.00 0.00 N ATOM 278 CA ARG A 23 -3.984 0.581 6.704 1.00 0.00 C ATOM 279 C ARG A 23 -3.872 1.592 5.560 1.00 0.00 C ATOM 280 O ARG A 23 -4.381 1.355 4.466 1.00 0.00 O ATOM 281 CB ARG A 23 -5.184 0.944 7.580 1.00 0.00 C ATOM 282 CG ARG A 23 -4.884 2.176 8.437 1.00 0.00 C ATOM 283 CD ARG A 23 -5.764 3.358 8.025 1.00 0.00 C ATOM 284 NE ARG A 23 -5.435 4.544 8.845 1.00 0.00 N ATOM 285 CZ ARG A 23 -5.992 5.751 8.678 1.00 0.00 C ATOM 286 NH1 ARG A 23 -6.909 5.939 7.719 1.00 0.00 N ATOM 287 NH2 ARG A 23 -5.632 6.771 9.470 1.00 0.00 N ATOM 0 H ARG A 23 -2.882 0.706 8.482 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.135 -0.419 6.297 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.053 1.137 6.951 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.437 0.102 8.224 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.052 1.942 9.488 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.833 2.447 8.335 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.614 3.583 6.969 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.816 3.100 8.150 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.740 4.436 9.584 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.183 5.163 7.116 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.333 6.858 7.592 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.934 6.628 10.200 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.056 7.690 9.343 1.00 0.00 H new ATOM 301 N ASP A 24 -3.202 2.697 5.853 1.00 0.00 N ATOM 302 CA ASP A 24 -3.017 3.744 4.863 1.00 0.00 C ATOM 303 C ASP A 24 -2.166 3.207 3.711 1.00 0.00 C ATOM 304 O ASP A 24 -2.477 3.438 2.544 1.00 0.00 O ATOM 305 CB ASP A 24 -2.292 4.949 5.465 1.00 0.00 C ATOM 306 CG ASP A 24 -1.792 5.977 4.449 1.00 0.00 C ATOM 307 OD1 ASP A 24 -2.657 6.653 3.852 1.00 0.00 O ATOM 308 OD2 ASP A 24 -0.555 6.064 4.291 1.00 0.00 O ATOM 0 H ASP A 24 -2.781 2.890 6.762 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.001 4.054 4.512 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.965 5.448 6.162 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.441 4.590 6.044 1.00 0.00 H new ATOM 313 N GLN A 25 -1.108 2.499 4.080 1.00 0.00 N ATOM 314 CA GLN A 25 -0.209 1.927 3.092 1.00 0.00 C ATOM 315 C GLN A 25 -0.992 1.072 2.095 1.00 0.00 C ATOM 316 O GLN A 25 -1.009 1.364 0.900 1.00 0.00 O ATOM 317 CB GLN A 25 0.897 1.111 3.765 1.00 0.00 C ATOM 318 CG GLN A 25 1.904 2.025 4.466 1.00 0.00 C ATOM 319 CD GLN A 25 3.026 1.211 5.113 1.00 0.00 C ATOM 320 OE1 GLN A 25 3.566 0.282 4.535 1.00 0.00 O ATOM 321 NE2 GLN A 25 3.345 1.610 6.341 1.00 0.00 N ATOM 0 H GLN A 25 -0.854 2.309 5.049 1.00 0.00 H new ATOM 0 HA GLN A 25 0.267 2.742 2.547 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.458 0.425 4.489 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.410 0.503 3.020 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.327 2.726 3.746 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.395 2.617 5.226 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.853 2.396 6.766 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.082 1.130 6.858 1.00 0.00 H new ATOM 330 N ALA A 26 -1.622 0.032 2.622 1.00 0.00 N ATOM 331 CA ALA A 26 -2.405 -0.868 1.792 1.00 0.00 C ATOM 332 C ALA A 26 -3.214 -0.051 0.783 1.00 0.00 C ATOM 333 O ALA A 26 -3.041 -0.203 -0.425 1.00 0.00 O ATOM 334 CB ALA A 26 -3.294 -1.740 2.682 1.00 0.00 C ATOM 0 H ALA A 26 -1.606 -0.207 3.613 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.753 -1.535 1.229 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.881 -2.415 2.060 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.670 -2.322 3.360 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.964 -1.105 3.261 1.00 0.00 H new ATOM 340 N LEU A 27 -4.079 0.799 1.316 1.00 0.00 N ATOM 341 CA LEU A 27 -4.915 1.641 0.477 1.00 0.00 C ATOM 342 C LEU A 27 -4.050 2.300 -0.599 1.00 0.00 C ATOM 343 O LEU A 27 -4.289 2.117 -1.792 1.00 0.00 O ATOM 344 CB LEU A 27 -5.700 2.638 1.331 1.00 0.00 C ATOM 345 CG LEU A 27 -7.048 2.149 1.865 1.00 0.00 C ATOM 346 CD1 LEU A 27 -7.503 2.991 3.058 1.00 0.00 C ATOM 347 CD2 LEU A 27 -8.098 2.115 0.753 1.00 0.00 C ATOM 0 H LEU A 27 -4.219 0.923 2.319 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.664 1.040 -0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.079 2.927 2.179 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.871 3.537 0.739 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.924 1.127 2.222 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.463 2.622 3.418 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.764 2.920 3.856 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.606 4.032 2.751 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.047 1.764 1.159 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.227 3.117 0.344 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.769 1.440 -0.037 1.00 0.00 H new ATOM 359 N LYS A 28 -3.062 3.054 -0.139 1.00 0.00 N ATOM 360 CA LYS A 28 -2.160 3.741 -1.048 1.00 0.00 C ATOM 361 C LYS A 28 -1.601 2.739 -2.060 1.00 0.00 C ATOM 362 O LYS A 28 -1.893 2.828 -3.252 1.00 0.00 O ATOM 363 CB LYS A 28 -1.080 4.491 -0.265 1.00 0.00 C ATOM 364 CG LYS A 28 -1.215 6.003 -0.456 1.00 0.00 C ATOM 365 CD LYS A 28 0.013 6.736 0.089 1.00 0.00 C ATOM 366 CE LYS A 28 0.718 7.521 -1.019 1.00 0.00 C ATOM 367 NZ LYS A 28 1.119 8.860 -0.531 1.00 0.00 N ATOM 0 H LYS A 28 -2.866 3.204 0.851 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.697 4.501 -1.615 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.158 4.246 0.794 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.094 4.166 -0.596 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.338 6.230 -1.515 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.111 6.359 0.053 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.288 7.416 0.886 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.705 6.017 0.528 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.597 6.973 -1.358 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.055 7.624 -1.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.596 9.380 -1.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.275 9.387 -0.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.768 8.756 0.275 1.00 0.00 H new ATOM 381 N ALA A 29 -0.808 1.809 -1.549 1.00 0.00 N ATOM 382 CA ALA A 29 -0.206 0.792 -2.393 1.00 0.00 C ATOM 383 C ALA A 29 -1.231 0.321 -3.427 1.00 0.00 C ATOM 384 O ALA A 29 -1.021 0.475 -4.629 1.00 0.00 O ATOM 385 CB ALA A 29 0.312 -0.354 -1.522 1.00 0.00 C ATOM 0 H ALA A 29 -0.568 1.739 -0.560 1.00 0.00 H new ATOM 0 HA ALA A 29 0.647 1.200 -2.936 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.764 -1.117 -2.156 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.058 0.027 -0.825 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.517 -0.790 -0.964 1.00 0.00 H new ATOM 391 N LEU A 30 -2.318 -0.242 -2.921 1.00 0.00 N ATOM 392 CA LEU A 30 -3.377 -0.736 -3.786 1.00 0.00 C ATOM 393 C LEU A 30 -3.720 0.332 -4.826 1.00 0.00 C ATOM 394 O LEU A 30 -3.467 0.149 -6.016 1.00 0.00 O ATOM 395 CB LEU A 30 -4.577 -1.194 -2.955 1.00 0.00 C ATOM 396 CG LEU A 30 -4.428 -2.541 -2.246 1.00 0.00 C ATOM 397 CD1 LEU A 30 -5.028 -2.491 -0.840 1.00 0.00 C ATOM 398 CD2 LEU A 30 -5.029 -3.671 -3.085 1.00 0.00 C ATOM 0 H LEU A 30 -2.489 -0.367 -1.923 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.043 -1.618 -4.333 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.786 -0.432 -2.204 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.448 -1.244 -3.608 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.364 -2.752 -2.134 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.908 -3.462 -0.359 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.516 -1.729 -0.253 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.088 -2.247 -0.905 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.910 -4.618 -2.558 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.089 -3.478 -3.249 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.517 -3.723 -4.046 1.00 0.00 H new ATOM 410 N ARG A 31 -4.291 1.424 -4.339 1.00 0.00 N ATOM 411 CA ARG A 31 -4.672 2.522 -5.212 1.00 0.00 C ATOM 412 C ARG A 31 -3.548 2.824 -6.206 1.00 0.00 C ATOM 413 O ARG A 31 -3.808 3.130 -7.368 1.00 0.00 O ATOM 414 CB ARG A 31 -4.983 3.784 -4.406 1.00 0.00 C ATOM 415 CG ARG A 31 -6.137 4.567 -5.036 1.00 0.00 C ATOM 416 CD ARG A 31 -5.958 6.072 -4.826 1.00 0.00 C ATOM 417 NE ARG A 31 -5.823 6.753 -6.133 1.00 0.00 N ATOM 418 CZ ARG A 31 -6.047 8.060 -6.326 1.00 0.00 C ATOM 419 NH1 ARG A 31 -6.418 8.835 -5.297 1.00 0.00 N ATOM 420 NH2 ARG A 31 -5.900 8.592 -7.547 1.00 0.00 N ATOM 0 H ARG A 31 -4.499 1.572 -3.351 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.569 2.220 -5.753 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.240 3.512 -3.382 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.096 4.415 -4.355 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.190 4.349 -6.103 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.082 4.245 -4.598 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.812 6.476 -4.283 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.075 6.260 -4.216 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.542 6.192 -6.937 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.530 8.430 -4.368 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.589 9.830 -5.443 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.618 8.002 -8.330 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.071 9.587 -7.694 1.00 0.00 H new ATOM 434 N ALA A 32 -2.322 2.727 -5.712 1.00 0.00 N ATOM 435 CA ALA A 32 -1.158 2.986 -6.541 1.00 0.00 C ATOM 436 C ALA A 32 -1.027 1.878 -7.588 1.00 0.00 C ATOM 437 O ALA A 32 -0.819 2.156 -8.768 1.00 0.00 O ATOM 438 CB ALA A 32 0.084 3.102 -5.656 1.00 0.00 C ATOM 0 H ALA A 32 -2.110 2.472 -4.747 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.268 3.931 -7.073 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.957 3.296 -6.278 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -0.048 3.922 -4.950 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.229 2.171 -5.108 1.00 0.00 H new ATOM 444 N THR A 33 -1.153 0.646 -7.118 1.00 0.00 N ATOM 445 CA THR A 33 -1.051 -0.505 -7.999 1.00 0.00 C ATOM 446 C THR A 33 -2.423 -0.858 -8.577 1.00 0.00 C ATOM 447 O THR A 33 -2.768 -2.033 -8.692 1.00 0.00 O ATOM 448 CB THR A 33 -0.411 -1.649 -7.210 1.00 0.00 C ATOM 449 OG1 THR A 33 -1.056 -1.599 -5.941 1.00 0.00 O ATOM 450 CG2 THR A 33 1.062 -1.387 -6.890 1.00 0.00 C ATOM 0 H THR A 33 -1.325 0.419 -6.138 1.00 0.00 H new ATOM 0 HA THR A 33 -0.417 -0.290 -8.859 1.00 0.00 H new ATOM 0 HB THR A 33 -0.500 -2.575 -7.777 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.581 -0.972 -5.357 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.468 -2.229 -6.329 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.620 -1.266 -7.818 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.149 -0.479 -6.294 1.00 0.00 H new ATOM 458 N ASN A 34 -3.168 0.181 -8.924 1.00 0.00 N ATOM 459 CA ASN A 34 -4.495 -0.005 -9.487 1.00 0.00 C ATOM 460 C ASN A 34 -5.210 -1.130 -8.736 1.00 0.00 C ATOM 461 O ASN A 34 -5.481 -2.187 -9.304 1.00 0.00 O ATOM 462 CB ASN A 34 -4.417 -0.398 -10.964 1.00 0.00 C ATOM 463 CG ASN A 34 -4.378 0.842 -11.859 1.00 0.00 C ATOM 464 OD1 ASN A 34 -4.586 1.962 -11.422 1.00 0.00 O ATOM 465 ND2 ASN A 34 -4.101 0.581 -13.133 1.00 0.00 N ATOM 0 H ASN A 34 -2.878 1.154 -8.826 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.036 0.936 -9.392 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.527 -1.004 -11.136 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.277 -1.014 -11.226 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.052 1.342 -13.811 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.937 -0.380 -13.433 1.00 0.00 H new ATOM 472 N ASN A 35 -5.495 -0.865 -7.469 1.00 0.00 N ATOM 473 CA ASN A 35 -6.173 -1.842 -6.635 1.00 0.00 C ATOM 474 C ASN A 35 -5.614 -3.235 -6.930 1.00 0.00 C ATOM 475 O ASN A 35 -6.222 -4.008 -7.669 1.00 0.00 O ATOM 476 CB ASN A 35 -7.676 -1.865 -6.923 1.00 0.00 C ATOM 477 CG ASN A 35 -8.360 -0.614 -6.368 1.00 0.00 C ATOM 478 OD1 ASN A 35 -8.053 -0.134 -5.289 1.00 0.00 O ATOM 479 ND2 ASN A 35 -9.302 -0.115 -7.163 1.00 0.00 N ATOM 0 H ASN A 35 -5.269 0.012 -7.000 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.010 -1.566 -5.593 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.843 -1.928 -7.998 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.121 -2.755 -6.478 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -9.817 0.719 -6.882 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -9.509 -0.566 -8.054 1.00 0.00 H new ATOM 486 N SER A 36 -4.462 -3.513 -6.338 1.00 0.00 N ATOM 487 CA SER A 36 -3.814 -4.800 -6.529 1.00 0.00 C ATOM 488 C SER A 36 -3.099 -5.221 -5.244 1.00 0.00 C ATOM 489 O SER A 36 -2.580 -4.379 -4.513 1.00 0.00 O ATOM 490 CB SER A 36 -2.824 -4.750 -7.695 1.00 0.00 C ATOM 491 OG SER A 36 -2.039 -5.936 -7.779 1.00 0.00 O ATOM 0 H SER A 36 -3.960 -2.869 -5.726 1.00 0.00 H new ATOM 0 HA SER A 36 -4.580 -5.537 -6.769 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.370 -4.609 -8.628 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.167 -3.888 -7.577 1.00 0.00 H new ATOM 0 HG SER A 36 -2.189 -6.367 -8.646 1.00 0.00 H new ATOM 497 N LEU A 37 -3.094 -6.525 -5.008 1.00 0.00 N ATOM 498 CA LEU A 37 -2.451 -7.068 -3.823 1.00 0.00 C ATOM 499 C LEU A 37 -0.982 -7.363 -4.135 1.00 0.00 C ATOM 500 O LEU A 37 -0.087 -6.724 -3.585 1.00 0.00 O ATOM 501 CB LEU A 37 -3.224 -8.282 -3.303 1.00 0.00 C ATOM 502 CG LEU A 37 -2.524 -9.112 -2.225 1.00 0.00 C ATOM 503 CD1 LEU A 37 -2.467 -8.352 -0.899 1.00 0.00 C ATOM 504 CD2 LEU A 37 -3.186 -10.483 -2.072 1.00 0.00 C ATOM 0 H LEU A 37 -3.525 -7.221 -5.617 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.466 -6.338 -3.014 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.178 -7.937 -2.905 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.448 -8.934 -4.147 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.495 -9.285 -2.541 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.965 -8.964 -0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.916 -7.422 -1.036 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.480 -8.128 -0.564 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.669 -11.052 -1.300 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.231 -10.353 -1.789 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.131 -11.021 -3.018 1.00 0.00 H new ATOM 516 N GLU A 38 -0.780 -8.331 -5.017 1.00 0.00 N ATOM 517 CA GLU A 38 0.564 -8.718 -5.409 1.00 0.00 C ATOM 518 C GLU A 38 1.393 -7.480 -5.757 1.00 0.00 C ATOM 519 O GLU A 38 2.473 -7.276 -5.206 1.00 0.00 O ATOM 520 CB GLU A 38 0.532 -9.703 -6.579 1.00 0.00 C ATOM 521 CG GLU A 38 0.721 -11.141 -6.090 1.00 0.00 C ATOM 522 CD GLU A 38 0.552 -12.137 -7.239 1.00 0.00 C ATOM 523 OE1 GLU A 38 -0.613 -12.505 -7.505 1.00 0.00 O ATOM 524 OE2 GLU A 38 1.591 -12.508 -7.826 1.00 0.00 O ATOM 0 H GLU A 38 -1.525 -8.859 -5.471 1.00 0.00 H new ATOM 0 HA GLU A 38 1.036 -9.222 -4.566 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.418 -9.616 -7.106 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.317 -9.452 -7.292 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.712 -11.252 -5.650 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.002 -11.360 -5.305 1.00 0.00 H new ATOM 531 N ARG A 39 0.855 -6.685 -6.670 1.00 0.00 N ATOM 532 CA ARG A 39 1.531 -5.472 -7.099 1.00 0.00 C ATOM 533 C ARG A 39 1.767 -4.546 -5.904 1.00 0.00 C ATOM 534 O ARG A 39 2.861 -4.008 -5.738 1.00 0.00 O ATOM 535 CB ARG A 39 0.712 -4.730 -8.157 1.00 0.00 C ATOM 536 CG ARG A 39 0.685 -5.507 -9.474 1.00 0.00 C ATOM 537 CD ARG A 39 1.297 -4.684 -10.610 1.00 0.00 C ATOM 538 NE ARG A 39 2.748 -4.505 -10.380 1.00 0.00 N ATOM 539 CZ ARG A 39 3.550 -3.781 -11.172 1.00 0.00 C ATOM 540 NH1 ARG A 39 3.047 -3.163 -12.250 1.00 0.00 N ATOM 541 NH2 ARG A 39 4.855 -3.674 -10.887 1.00 0.00 N ATOM 0 H ARG A 39 -0.042 -6.857 -7.125 1.00 0.00 H new ATOM 0 HA ARG A 39 2.488 -5.761 -7.534 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.306 -4.583 -7.797 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.137 -3.740 -8.323 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.235 -6.441 -9.360 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.343 -5.770 -9.724 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.131 -5.185 -11.564 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.807 -3.712 -10.671 1.00 0.00 H new ATOM 0 HE ARG A 39 3.163 -4.961 -9.568 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.054 -3.244 -12.467 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.658 -2.612 -12.853 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.238 -4.144 -10.067 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.465 -3.123 -11.490 1.00 0.00 H new ATOM 555 N ALA A 40 0.723 -4.388 -5.103 1.00 0.00 N ATOM 556 CA ALA A 40 0.804 -3.536 -3.928 1.00 0.00 C ATOM 557 C ALA A 40 2.056 -3.896 -3.127 1.00 0.00 C ATOM 558 O ALA A 40 2.961 -3.076 -2.980 1.00 0.00 O ATOM 559 CB ALA A 40 -0.477 -3.681 -3.104 1.00 0.00 C ATOM 0 H ALA A 40 -0.183 -4.835 -5.244 1.00 0.00 H new ATOM 0 HA ALA A 40 0.889 -2.489 -4.218 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.417 -3.042 -2.223 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.334 -3.385 -3.709 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.594 -4.719 -2.793 1.00 0.00 H new ATOM 565 N VAL A 41 2.069 -5.124 -2.629 1.00 0.00 N ATOM 566 CA VAL A 41 3.195 -5.603 -1.846 1.00 0.00 C ATOM 567 C VAL A 41 4.498 -5.137 -2.498 1.00 0.00 C ATOM 568 O VAL A 41 5.332 -4.508 -1.848 1.00 0.00 O ATOM 569 CB VAL A 41 3.115 -7.123 -1.690 1.00 0.00 C ATOM 570 CG1 VAL A 41 4.378 -7.672 -1.023 1.00 0.00 C ATOM 571 CG2 VAL A 41 1.863 -7.529 -0.911 1.00 0.00 C ATOM 0 H VAL A 41 1.317 -5.802 -2.753 1.00 0.00 H new ATOM 0 HA VAL A 41 3.167 -5.185 -0.840 1.00 0.00 H new ATOM 0 HB VAL A 41 3.045 -7.559 -2.686 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.296 -8.754 -0.924 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.247 -7.428 -1.634 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.492 -7.225 -0.036 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.831 -8.614 -0.814 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.889 -7.077 0.081 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.976 -7.185 -1.443 1.00 0.00 H new ATOM 581 N ASP A 42 4.634 -5.463 -3.775 1.00 0.00 N ATOM 582 CA ASP A 42 5.821 -5.085 -4.522 1.00 0.00 C ATOM 583 C ASP A 42 6.093 -3.593 -4.321 1.00 0.00 C ATOM 584 O ASP A 42 7.220 -3.198 -4.028 1.00 0.00 O ATOM 585 CB ASP A 42 5.632 -5.333 -6.020 1.00 0.00 C ATOM 586 CG ASP A 42 5.253 -6.767 -6.396 1.00 0.00 C ATOM 587 OD1 ASP A 42 4.863 -7.512 -5.471 1.00 0.00 O ATOM 588 OD2 ASP A 42 5.363 -7.087 -7.599 1.00 0.00 O ATOM 0 H ASP A 42 3.941 -5.985 -4.311 1.00 0.00 H new ATOM 0 HA ASP A 42 6.653 -5.688 -4.158 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.858 -4.660 -6.389 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.556 -5.070 -6.536 1.00 0.00 H new ATOM 593 N TRP A 43 5.040 -2.805 -4.486 1.00 0.00 N ATOM 594 CA TRP A 43 5.151 -1.365 -4.325 1.00 0.00 C ATOM 595 C TRP A 43 5.539 -1.080 -2.873 1.00 0.00 C ATOM 596 O TRP A 43 6.403 -0.244 -2.611 1.00 0.00 O ATOM 597 CB TRP A 43 3.857 -0.666 -4.747 1.00 0.00 C ATOM 598 CG TRP A 43 3.975 0.857 -4.841 1.00 0.00 C ATOM 599 CD1 TRP A 43 4.351 1.592 -5.897 1.00 0.00 C ATOM 600 CD2 TRP A 43 3.699 1.807 -3.790 1.00 0.00 C ATOM 601 NE1 TRP A 43 4.337 2.940 -5.604 1.00 0.00 N ATOM 602 CE2 TRP A 43 3.928 3.075 -4.283 1.00 0.00 C ATOM 603 CE3 TRP A 43 3.269 1.601 -2.467 1.00 0.00 C ATOM 604 CZ2 TRP A 43 3.754 4.236 -3.520 1.00 0.00 C ATOM 605 CZ3 TRP A 43 3.101 2.772 -1.718 1.00 0.00 C ATOM 606 CH2 TRP A 43 3.327 4.056 -2.199 1.00 0.00 C ATOM 0 H TRP A 43 4.107 -3.136 -4.729 1.00 0.00 H new ATOM 0 HA TRP A 43 5.926 -0.962 -4.977 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.544 -1.056 -5.715 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.072 -0.916 -4.034 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.630 1.181 -6.856 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.582 3.699 -6.240 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.083 0.618 -2.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.939 5.218 -3.929 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.773 2.670 -0.694 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.174 4.911 -1.557 1.00 0.00 H new ATOM 617 N ILE A 44 4.881 -1.790 -1.968 1.00 0.00 N ATOM 618 CA ILE A 44 5.147 -1.623 -0.549 1.00 0.00 C ATOM 619 C ILE A 44 6.641 -1.818 -0.288 1.00 0.00 C ATOM 620 O ILE A 44 7.356 -0.859 -0.003 1.00 0.00 O ATOM 621 CB ILE A 44 4.252 -2.550 0.276 1.00 0.00 C ATOM 622 CG1 ILE A 44 2.801 -2.064 0.265 1.00 0.00 C ATOM 623 CG2 ILE A 44 4.792 -2.710 1.698 1.00 0.00 C ATOM 624 CD1 ILE A 44 1.865 -3.118 0.859 1.00 0.00 C ATOM 0 H ILE A 44 4.165 -2.482 -2.190 1.00 0.00 H new ATOM 0 HA ILE A 44 4.898 -0.611 -0.231 1.00 0.00 H new ATOM 0 HB ILE A 44 4.264 -3.537 -0.186 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.720 -1.138 0.834 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.497 -1.838 -0.757 1.00 0.00 H new ATOM 0 HG21 ILE A 44 4.138 -3.374 2.263 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.795 -3.135 1.661 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.829 -1.736 2.185 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.840 -2.747 0.839 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.931 -4.035 0.273 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.156 -3.324 1.889 1.00 0.00 H new ATOM 636 N PHE A 45 7.070 -3.068 -0.394 1.00 0.00 N ATOM 637 CA PHE A 45 8.466 -3.401 -0.172 1.00 0.00 C ATOM 638 C PHE A 45 9.385 -2.318 -0.740 1.00 0.00 C ATOM 639 O PHE A 45 10.330 -1.890 -0.077 1.00 0.00 O ATOM 640 CB PHE A 45 8.734 -4.717 -0.907 1.00 0.00 C ATOM 641 CG PHE A 45 8.575 -5.962 -0.032 1.00 0.00 C ATOM 642 CD1 PHE A 45 7.426 -6.159 0.668 1.00 0.00 C ATOM 643 CD2 PHE A 45 9.583 -6.871 0.046 1.00 0.00 C ATOM 644 CE1 PHE A 45 7.279 -7.314 1.481 1.00 0.00 C ATOM 645 CE2 PHE A 45 9.436 -8.026 0.858 1.00 0.00 C ATOM 646 CZ PHE A 45 8.287 -8.224 1.558 1.00 0.00 C ATOM 0 H PHE A 45 6.475 -3.862 -0.631 1.00 0.00 H new ATOM 0 HA PHE A 45 8.663 -3.484 0.897 1.00 0.00 H new ATOM 0 HB2 PHE A 45 8.054 -4.792 -1.755 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.746 -4.696 -1.311 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.625 -5.437 0.606 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.496 -6.714 -0.510 1.00 0.00 H new ATOM 0 HE1 PHE A 45 6.367 -7.470 2.038 1.00 0.00 H new ATOM 0 HE2 PHE A 45 10.237 -8.748 0.920 1.00 0.00 H new ATOM 0 HZ PHE A 45 8.175 -9.103 2.175 1.00 0.00 H new ATOM 656 N SER A 46 9.077 -1.905 -1.960 1.00 0.00 N ATOM 657 CA SER A 46 9.864 -0.879 -2.624 1.00 0.00 C ATOM 658 C SER A 46 9.987 0.351 -1.723 1.00 0.00 C ATOM 659 O SER A 46 11.088 0.847 -1.492 1.00 0.00 O ATOM 660 CB SER A 46 9.243 -0.493 -3.968 1.00 0.00 C ATOM 661 OG SER A 46 10.091 0.372 -4.719 1.00 0.00 O ATOM 0 H SER A 46 8.293 -2.262 -2.507 1.00 0.00 H new ATOM 0 HA SER A 46 10.859 -1.281 -2.816 1.00 0.00 H new ATOM 0 HB2 SER A 46 9.041 -1.395 -4.546 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.285 -0.003 -3.797 1.00 0.00 H new ATOM 0 HG SER A 46 9.660 0.594 -5.571 1.00 0.00 H new