USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 483 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 Single : A 20 HIS : no HD1:sc= -0.0014 X(o=-0.0014,f=-0.0087) USER MOD Single : A 21 SER OG : rot -170:sc= -1.17 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 167:sc= -0.0234 (180deg=-0.263) USER MOD Single : A 35 LYS NZ :NH3+ 155:sc= 1 (180deg=0.473) USER MOD Single : A 37 GLN : amide:sc= -2.24 K(o=-2.2,f=-1.7) USER MOD Single : A 38 ASN : amide:sc= 0.723 K(o=0.72,f=0) USER MOD Single : A 45 GLN : amide:sc= -0.0115 K(o=-0.012,f=-0.72) USER MOD Single : A 47 LYS NZ :NH3+ -142:sc= 1.29 (180deg=0.469) USER MOD Single : A 56 LYS NZ :NH3+ -119:sc= 0.989 (180deg=-0.303) USER MOD Single : A 59 HIS : no HD1:sc= -1.36 K(o=-1.4,f=0.28) USER MOD Single : A 61 MET CE :methyl -158:sc= -0.127 (180deg=-0.838) USER MOD Single : A 67 CYS SG : rot 49:sc= 1.25 USER MOD Single : A 69 HIS : no HD1:sc= -0.368 X(o=-0.37,f=0.0089) USER MOD Single : A 75 ASN : amide:sc= 0 X(o=0,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.407 -8.463 5.988 1.00 0.00 N ATOM 9 CA ILE A 13 1.006 -7.431 6.930 1.00 0.00 C ATOM 10 C ILE A 13 -0.232 -6.689 6.445 1.00 0.00 C ATOM 11 O ILE A 13 -0.408 -6.456 5.245 1.00 0.00 O ATOM 12 CB ILE A 13 2.136 -6.404 7.172 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.578 -5.770 5.855 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.322 -7.052 7.872 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.688 -4.759 6.024 1.00 0.00 C ATOM 0 HA ILE A 13 0.782 -7.942 7.867 1.00 0.00 H new ATOM 0 HB ILE A 13 1.744 -5.621 7.821 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.910 -6.554 5.175 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.721 -5.285 5.387 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.102 -6.308 8.030 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.002 -7.452 8.834 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.712 -7.861 7.254 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.955 -4.346 5.051 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.352 -3.955 6.679 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.559 -5.245 6.464 1.00 0.00 H new ATOM 27 N ASP A 14 -1.092 -6.341 7.382 1.00 0.00 N ATOM 28 CA ASP A 14 -2.260 -5.525 7.097 1.00 0.00 C ATOM 29 C ASP A 14 -1.945 -4.077 7.444 1.00 0.00 C ATOM 30 O ASP A 14 -1.722 -3.747 8.610 1.00 0.00 O ATOM 31 CB ASP A 14 -3.469 -6.009 7.905 1.00 0.00 C ATOM 32 CG ASP A 14 -3.954 -7.393 7.499 1.00 0.00 C ATOM 33 OD1 ASP A 14 -3.360 -8.393 7.955 1.00 0.00 O ATOM 34 OD2 ASP A 14 -4.940 -7.488 6.731 1.00 0.00 O ATOM 0 H ASP A 14 -1.003 -6.614 8.361 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.507 -5.607 6.039 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.208 -6.020 8.963 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.285 -5.297 7.785 1.00 0.00 H new ATOM 39 N VAL A 15 -1.906 -3.218 6.438 1.00 0.00 N ATOM 40 CA VAL A 15 -1.410 -1.859 6.618 1.00 0.00 C ATOM 41 C VAL A 15 -2.480 -0.822 6.304 1.00 0.00 C ATOM 42 O VAL A 15 -3.149 -0.904 5.279 1.00 0.00 O ATOM 43 CB VAL A 15 -0.193 -1.594 5.712 1.00 0.00 C ATOM 44 CG1 VAL A 15 0.825 -0.718 6.421 1.00 0.00 C ATOM 45 CG2 VAL A 15 0.424 -2.906 5.263 1.00 0.00 C ATOM 0 H VAL A 15 -2.211 -3.435 5.489 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.122 -1.769 7.665 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.528 -1.057 4.825 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.676 -0.544 5.763 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.366 0.236 6.681 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.165 -1.217 7.329 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.283 -2.704 4.623 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.747 -3.474 6.136 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.314 -3.484 4.707 1.00 0.00 H new ATOM 55 N PRO A 16 -2.651 0.167 7.186 1.00 0.00 N ATOM 56 CA PRO A 16 -3.602 1.262 6.973 1.00 0.00 C ATOM 57 C PRO A 16 -3.192 2.163 5.803 1.00 0.00 C ATOM 58 O PRO A 16 -2.073 2.685 5.766 1.00 0.00 O ATOM 59 CB PRO A 16 -3.562 2.051 8.289 1.00 0.00 C ATOM 60 CG PRO A 16 -2.863 1.167 9.269 1.00 0.00 C ATOM 61 CD PRO A 16 -1.943 0.299 8.466 1.00 0.00 C ATOM 0 HA PRO A 16 -4.594 0.888 6.721 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.030 2.994 8.164 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.568 2.295 8.630 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.306 1.757 9.997 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.578 0.564 9.828 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.962 0.758 8.340 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.783 -0.669 8.941 1.00 0.00 H new ATOM 69 N VAL A 17 -4.095 2.320 4.844 1.00 0.00 N ATOM 70 CA VAL A 17 -3.886 3.212 3.716 1.00 0.00 C ATOM 71 C VAL A 17 -5.121 4.094 3.511 1.00 0.00 C ATOM 72 O VAL A 17 -6.193 3.614 3.142 1.00 0.00 O ATOM 73 CB VAL A 17 -3.549 2.429 2.414 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.679 1.499 1.998 1.00 0.00 C ATOM 75 CG2 VAL A 17 -3.207 3.388 1.281 1.00 0.00 C ATOM 0 H VAL A 17 -4.991 1.833 4.828 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.028 3.845 3.943 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.677 1.810 2.628 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.400 0.973 1.085 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.865 0.775 2.791 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.583 2.082 1.820 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.975 2.819 0.381 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.058 4.041 1.088 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.343 3.990 1.562 1.00 0.00 H new ATOM 85 N PRO A 18 -4.994 5.404 3.769 1.00 0.00 N ATOM 86 CA PRO A 18 -6.122 6.337 3.697 1.00 0.00 C ATOM 87 C PRO A 18 -6.856 6.257 2.365 1.00 0.00 C ATOM 88 O PRO A 18 -6.237 6.251 1.302 1.00 0.00 O ATOM 89 CB PRO A 18 -5.469 7.705 3.867 1.00 0.00 C ATOM 90 CG PRO A 18 -4.199 7.436 4.598 1.00 0.00 C ATOM 91 CD PRO A 18 -3.741 6.078 4.144 1.00 0.00 C ATOM 0 HA PRO A 18 -6.878 6.118 4.451 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.277 8.174 2.902 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.112 8.383 4.429 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.451 8.196 4.373 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.358 7.454 5.676 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.054 6.147 3.301 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.219 5.544 4.938 1.00 0.00 H new ATOM 99 N ARG A 19 -8.179 6.204 2.433 1.00 0.00 N ATOM 100 CA ARG A 19 -9.016 6.083 1.242 1.00 0.00 C ATOM 101 C ARG A 19 -8.920 7.346 0.392 1.00 0.00 C ATOM 102 O ARG A 19 -9.306 7.362 -0.773 1.00 0.00 O ATOM 103 CB ARG A 19 -10.468 5.825 1.650 1.00 0.00 C ATOM 104 CG ARG A 19 -10.623 4.663 2.617 1.00 0.00 C ATOM 105 CD ARG A 19 -12.058 4.495 3.089 1.00 0.00 C ATOM 106 NE ARG A 19 -12.891 3.795 2.118 1.00 0.00 N ATOM 107 CZ ARG A 19 -13.857 2.942 2.463 1.00 0.00 C ATOM 108 NH1 ARG A 19 -14.133 2.741 3.750 1.00 0.00 N ATOM 109 NH2 ARG A 19 -14.553 2.307 1.527 1.00 0.00 N ATOM 0 H ARG A 19 -8.702 6.243 3.308 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.661 5.241 0.647 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.875 6.726 2.108 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -11.059 5.626 0.756 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.292 3.744 2.134 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.975 4.821 3.479 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.065 3.946 4.030 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.488 5.476 3.290 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.727 3.966 1.126 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.607 3.238 4.468 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.871 2.090 4.018 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -14.350 2.471 0.541 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.291 1.655 1.794 1.00 0.00 H new ATOM 123 N HIS A 20 -8.404 8.402 0.999 1.00 0.00 N ATOM 124 CA HIS A 20 -8.162 9.656 0.305 1.00 0.00 C ATOM 125 C HIS A 20 -6.766 9.651 -0.326 1.00 0.00 C ATOM 126 O HIS A 20 -6.447 10.484 -1.172 1.00 0.00 O ATOM 127 CB HIS A 20 -8.316 10.815 1.296 1.00 0.00 C ATOM 128 CG HIS A 20 -8.237 12.182 0.687 1.00 0.00 C ATOM 129 ND1 HIS A 20 -9.071 12.607 -0.323 1.00 0.00 N ATOM 130 CD2 HIS A 20 -7.437 13.230 0.978 1.00 0.00 C ATOM 131 CE1 HIS A 20 -8.788 13.861 -0.622 1.00 0.00 C ATOM 132 NE2 HIS A 20 -7.799 14.266 0.155 1.00 0.00 N ATOM 0 H HIS A 20 -8.142 8.414 1.985 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.889 9.780 -0.498 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -9.275 10.714 1.804 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -7.541 10.727 2.058 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.655 13.249 1.723 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -9.282 14.456 -1.376 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -7.376 15.194 0.145 1.00 0.00 H new ATOM 141 N SER A 21 -5.945 8.687 0.078 1.00 0.00 N ATOM 142 CA SER A 21 -4.557 8.625 -0.361 1.00 0.00 C ATOM 143 C SER A 21 -4.323 7.487 -1.355 1.00 0.00 C ATOM 144 O SER A 21 -3.347 7.509 -2.109 1.00 0.00 O ATOM 145 CB SER A 21 -3.639 8.448 0.848 1.00 0.00 C ATOM 146 OG SER A 21 -3.874 9.460 1.816 1.00 0.00 O ATOM 0 H SER A 21 -6.219 7.936 0.711 1.00 0.00 H new ATOM 0 HA SER A 21 -4.329 9.562 -0.868 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.804 7.467 1.294 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.598 8.481 0.527 1.00 0.00 H new ATOM 0 HG SER A 21 -3.176 9.424 2.503 1.00 0.00 H new ATOM 152 N VAL A 22 -5.215 6.494 -1.362 1.00 0.00 N ATOM 153 CA VAL A 22 -5.101 5.361 -2.255 1.00 0.00 C ATOM 154 C VAL A 22 -5.085 5.799 -3.716 1.00 0.00 C ATOM 155 O VAL A 22 -4.553 5.099 -4.574 1.00 0.00 O ATOM 156 CB VAL A 22 -6.249 4.371 -2.025 1.00 0.00 C ATOM 157 CG1 VAL A 22 -6.034 3.576 -0.753 1.00 0.00 C ATOM 158 CG2 VAL A 22 -7.584 5.082 -1.977 1.00 0.00 C ATOM 0 H VAL A 22 -6.029 6.461 -0.749 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.154 4.869 -2.034 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.259 3.680 -2.868 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.862 2.881 -0.614 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.101 3.018 -0.826 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.984 4.256 0.097 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.378 4.354 -1.813 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.581 5.806 -1.162 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.755 5.599 -2.921 1.00 0.00 H new ATOM 168 N GLY A 23 -5.662 6.964 -3.986 1.00 0.00 N ATOM 169 CA GLY A 23 -5.626 7.519 -5.323 1.00 0.00 C ATOM 170 C GLY A 23 -4.205 7.714 -5.819 1.00 0.00 C ATOM 171 O GLY A 23 -3.904 7.454 -6.985 1.00 0.00 O ATOM 0 H GLY A 23 -6.155 7.535 -3.299 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.160 6.857 -6.005 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.148 8.476 -5.333 1.00 0.00 H new ATOM 175 N VAL A 24 -3.328 8.145 -4.919 1.00 0.00 N ATOM 176 CA VAL A 24 -1.926 8.366 -5.252 1.00 0.00 C ATOM 177 C VAL A 24 -1.189 7.035 -5.347 1.00 0.00 C ATOM 178 O VAL A 24 -0.346 6.840 -6.220 1.00 0.00 O ATOM 179 CB VAL A 24 -1.229 9.254 -4.195 1.00 0.00 C ATOM 180 CG1 VAL A 24 0.201 9.574 -4.612 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.016 10.533 -3.958 1.00 0.00 C ATOM 0 H VAL A 24 -3.565 8.349 -3.948 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.895 8.876 -6.215 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.194 8.697 -3.259 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.670 10.200 -3.853 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.765 8.647 -4.718 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.192 10.104 -5.564 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.506 11.141 -3.211 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.091 11.092 -4.891 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.016 10.284 -3.602 1.00 0.00 H new ATOM 191 N VAL A 25 -1.535 6.115 -4.452 1.00 0.00 N ATOM 192 CA VAL A 25 -0.888 4.806 -4.398 1.00 0.00 C ATOM 193 C VAL A 25 -1.224 3.983 -5.640 1.00 0.00 C ATOM 194 O VAL A 25 -0.384 3.258 -6.173 1.00 0.00 O ATOM 195 CB VAL A 25 -1.317 4.018 -3.139 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.479 2.758 -2.974 1.00 0.00 C ATOM 197 CG2 VAL A 25 -1.229 4.895 -1.896 1.00 0.00 C ATOM 0 H VAL A 25 -2.263 6.252 -3.751 1.00 0.00 H new ATOM 0 HA VAL A 25 0.187 4.981 -4.357 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.356 3.716 -3.268 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.800 2.222 -2.081 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.607 2.119 -3.847 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.572 3.030 -2.875 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.536 4.320 -1.022 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -0.202 5.237 -1.764 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.886 5.757 -2.012 1.00 0.00 H new ATOM 207 N ILE A 26 -2.460 4.105 -6.095 1.00 0.00 N ATOM 208 CA ILE A 26 -2.922 3.370 -7.260 1.00 0.00 C ATOM 209 C ILE A 26 -2.460 4.038 -8.553 1.00 0.00 C ATOM 210 O ILE A 26 -2.077 3.361 -9.513 1.00 0.00 O ATOM 211 CB ILE A 26 -4.468 3.239 -7.252 1.00 0.00 C ATOM 212 CG1 ILE A 26 -4.916 2.306 -6.126 1.00 0.00 C ATOM 213 CG2 ILE A 26 -4.997 2.743 -8.592 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.362 0.902 -6.244 1.00 0.00 C ATOM 0 H ILE A 26 -3.165 4.710 -5.672 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.485 2.372 -7.214 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.884 4.232 -7.079 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.608 2.730 -5.170 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.005 2.258 -6.117 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.083 2.664 -8.548 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.716 3.445 -9.377 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.571 1.764 -8.812 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.722 0.298 -5.411 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.692 0.459 -7.184 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.273 0.938 -6.222 1.00 0.00 H new ATOM 226 N GLY A 27 -2.468 5.364 -8.562 1.00 0.00 N ATOM 227 CA GLY A 27 -2.136 6.094 -9.766 1.00 0.00 C ATOM 228 C GLY A 27 -3.224 5.940 -10.805 1.00 0.00 C ATOM 229 O GLY A 27 -4.373 6.306 -10.560 1.00 0.00 O ATOM 0 H GLY A 27 -2.699 5.946 -7.757 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.999 7.149 -9.531 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.190 5.731 -10.167 1.00 0.00 H new ATOM 233 N ARG A 28 -2.874 5.391 -11.954 1.00 0.00 N ATOM 234 CA ARG A 28 -3.861 5.057 -12.968 1.00 0.00 C ATOM 235 C ARG A 28 -3.791 3.569 -13.253 1.00 0.00 C ATOM 236 O ARG A 28 -2.700 3.033 -13.419 1.00 0.00 O ATOM 237 CB ARG A 28 -3.618 5.835 -14.262 1.00 0.00 C ATOM 238 CG ARG A 28 -3.458 7.335 -14.073 1.00 0.00 C ATOM 239 CD ARG A 28 -3.501 8.060 -15.405 1.00 0.00 C ATOM 240 NE ARG A 28 -2.632 7.439 -16.406 1.00 0.00 N ATOM 241 CZ ARG A 28 -2.849 7.512 -17.722 1.00 0.00 C ATOM 242 NH1 ARG A 28 -3.889 8.192 -18.192 1.00 0.00 N ATOM 243 NH2 ARG A 28 -2.031 6.902 -18.570 1.00 0.00 N ATOM 0 H ARG A 28 -1.913 5.166 -12.210 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.848 5.328 -12.592 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.722 5.444 -14.744 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.450 5.654 -14.942 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.251 7.710 -13.425 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.512 7.543 -13.572 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.526 8.073 -15.776 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.201 9.098 -15.261 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.815 6.922 -16.080 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.525 8.661 -17.547 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.051 8.245 -19.198 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.232 6.374 -18.218 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.201 6.961 -19.574 1.00 0.00 H new ATOM 257 N SER A 29 -4.947 2.903 -13.263 1.00 0.00 N ATOM 258 CA SER A 29 -5.029 1.465 -13.560 1.00 0.00 C ATOM 259 C SER A 29 -4.437 0.617 -12.434 1.00 0.00 C ATOM 260 O SER A 29 -4.516 -0.612 -12.460 1.00 0.00 O ATOM 261 CB SER A 29 -4.290 1.147 -14.865 1.00 0.00 C ATOM 262 OG SER A 29 -4.818 1.894 -15.949 1.00 0.00 O ATOM 0 H SER A 29 -5.849 3.338 -13.067 1.00 0.00 H new ATOM 0 HA SER A 29 -6.086 1.218 -13.660 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.229 1.370 -14.749 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.370 0.082 -15.081 1.00 0.00 H new ATOM 0 HG SER A 29 -4.327 1.673 -16.768 1.00 0.00 H new ATOM 268 N GLY A 30 -3.855 1.273 -11.443 1.00 0.00 N ATOM 269 CA GLY A 30 -3.094 0.567 -10.442 1.00 0.00 C ATOM 270 C GLY A 30 -1.669 0.371 -10.908 1.00 0.00 C ATOM 271 O GLY A 30 -0.913 -0.398 -10.325 1.00 0.00 O ATOM 0 H GLY A 30 -3.898 2.284 -11.316 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.104 1.126 -9.506 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.554 -0.400 -10.241 1.00 0.00 H new ATOM 275 N GLU A 31 -1.314 1.082 -11.974 1.00 0.00 N ATOM 276 CA GLU A 31 0.003 0.983 -12.583 1.00 0.00 C ATOM 277 C GLU A 31 1.091 1.352 -11.579 1.00 0.00 C ATOM 278 O GLU A 31 2.144 0.716 -11.523 1.00 0.00 O ATOM 279 CB GLU A 31 0.066 1.910 -13.796 1.00 0.00 C ATOM 280 CG GLU A 31 1.318 1.759 -14.632 1.00 0.00 C ATOM 281 CD GLU A 31 1.371 2.763 -15.765 1.00 0.00 C ATOM 282 OE1 GLU A 31 1.749 3.929 -15.517 1.00 0.00 O ATOM 283 OE2 GLU A 31 1.029 2.398 -16.908 1.00 0.00 O ATOM 0 H GLU A 31 -1.935 1.744 -12.439 1.00 0.00 H new ATOM 0 HA GLU A 31 0.173 -0.046 -12.901 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.803 1.723 -14.427 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -0.006 2.942 -13.454 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.195 1.883 -13.997 1.00 0.00 H new ATOM 0 HG3 GLU A 31 1.361 0.749 -15.041 1.00 0.00 H new ATOM 290 N MET A 32 0.815 2.372 -10.774 1.00 0.00 N ATOM 291 CA MET A 32 1.766 2.834 -9.773 1.00 0.00 C ATOM 292 C MET A 32 1.985 1.773 -8.700 1.00 0.00 C ATOM 293 O MET A 32 3.122 1.469 -8.339 1.00 0.00 O ATOM 294 CB MET A 32 1.284 4.138 -9.134 1.00 0.00 C ATOM 295 CG MET A 32 2.214 4.669 -8.052 1.00 0.00 C ATOM 296 SD MET A 32 3.882 4.984 -8.664 1.00 0.00 S ATOM 297 CE MET A 32 4.689 5.548 -7.168 1.00 0.00 C ATOM 0 H MET A 32 -0.061 2.894 -10.796 1.00 0.00 H new ATOM 0 HA MET A 32 2.717 3.019 -10.273 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.175 4.895 -9.911 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.295 3.978 -8.704 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.801 5.591 -7.643 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.261 3.951 -7.234 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.731 5.783 -7.383 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.185 6.440 -6.797 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.643 4.764 -6.412 1.00 0.00 H new ATOM 307 N ILE A 33 0.897 1.193 -8.208 1.00 0.00 N ATOM 308 CA ILE A 33 0.997 0.190 -7.156 1.00 0.00 C ATOM 309 C ILE A 33 1.608 -1.102 -7.706 1.00 0.00 C ATOM 310 O ILE A 33 2.233 -1.863 -6.968 1.00 0.00 O ATOM 311 CB ILE A 33 -0.372 -0.093 -6.483 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.168 -0.693 -5.094 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.221 -1.029 -7.329 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.459 -0.916 -4.338 1.00 0.00 C ATOM 0 H ILE A 33 -0.054 1.397 -8.516 1.00 0.00 H new ATOM 0 HA ILE A 33 1.654 0.592 -6.385 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.898 0.857 -6.391 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.356 -1.644 -5.191 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.475 -0.033 -4.512 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.173 -1.207 -6.830 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.401 -0.576 -8.304 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.698 -1.976 -7.461 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.239 -1.344 -3.360 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.975 0.036 -4.210 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.095 -1.601 -4.899 1.00 0.00 H new ATOM 326 N LYS A 34 1.443 -1.336 -9.010 1.00 0.00 N ATOM 327 CA LYS A 34 2.092 -2.465 -9.666 1.00 0.00 C ATOM 328 C LYS A 34 3.593 -2.233 -9.712 1.00 0.00 C ATOM 329 O LYS A 34 4.374 -3.161 -9.546 1.00 0.00 O ATOM 330 CB LYS A 34 1.559 -2.681 -11.090 1.00 0.00 C ATOM 331 CG LYS A 34 0.102 -3.110 -11.158 1.00 0.00 C ATOM 332 CD LYS A 34 -0.225 -3.737 -12.502 1.00 0.00 C ATOM 333 CE LYS A 34 -1.672 -4.190 -12.565 1.00 0.00 C ATOM 334 NZ LYS A 34 -2.614 -3.055 -12.385 1.00 0.00 N ATOM 0 H LYS A 34 0.869 -0.761 -9.626 1.00 0.00 H new ATOM 0 HA LYS A 34 1.869 -3.361 -9.087 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.679 -1.756 -11.654 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.171 -3.437 -11.583 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.107 -3.823 -10.361 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.542 -2.247 -10.990 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.033 -3.017 -13.297 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.432 -4.589 -12.677 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.861 -4.670 -13.525 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.853 -4.938 -11.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.574 -3.355 -12.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.608 -2.753 -11.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.320 -2.261 -12.989 1.00 0.00 H new ATOM 348 N LYS A 35 3.979 -0.980 -9.922 1.00 0.00 N ATOM 349 CA LYS A 35 5.384 -0.600 -9.938 1.00 0.00 C ATOM 350 C LYS A 35 5.993 -0.781 -8.549 1.00 0.00 C ATOM 351 O LYS A 35 7.163 -1.140 -8.409 1.00 0.00 O ATOM 352 CB LYS A 35 5.525 0.850 -10.408 1.00 0.00 C ATOM 353 CG LYS A 35 6.962 1.304 -10.608 1.00 0.00 C ATOM 354 CD LYS A 35 7.675 0.474 -11.664 1.00 0.00 C ATOM 355 CE LYS A 35 9.054 1.038 -11.980 1.00 0.00 C ATOM 356 NZ LYS A 35 9.904 1.159 -10.767 1.00 0.00 N ATOM 0 H LYS A 35 3.334 -0.207 -10.084 1.00 0.00 H new ATOM 0 HA LYS A 35 5.922 -1.244 -10.634 1.00 0.00 H new ATOM 0 HB2 LYS A 35 4.984 0.970 -11.347 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.047 1.504 -9.679 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.974 2.354 -10.902 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.501 1.231 -9.663 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.772 -0.554 -11.316 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.075 0.447 -12.573 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.550 0.394 -12.706 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.946 2.018 -12.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.907 1.129 -11.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.702 2.061 -10.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.699 0.372 -10.119 1.00 0.00 H new ATOM 370 N ILE A 36 5.189 -0.533 -7.521 1.00 0.00 N ATOM 371 CA ILE A 36 5.608 -0.783 -6.147 1.00 0.00 C ATOM 372 C ILE A 36 5.819 -2.280 -5.931 1.00 0.00 C ATOM 373 O ILE A 36 6.889 -2.715 -5.506 1.00 0.00 O ATOM 374 CB ILE A 36 4.566 -0.264 -5.131 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.358 1.241 -5.304 1.00 0.00 C ATOM 376 CG2 ILE A 36 5.003 -0.585 -3.706 1.00 0.00 C ATOM 377 CD1 ILE A 36 3.218 1.790 -4.475 1.00 0.00 C ATOM 0 H ILE A 36 4.244 -0.159 -7.613 1.00 0.00 H new ATOM 0 HA ILE A 36 6.543 -0.246 -5.984 1.00 0.00 H new ATOM 0 HB ILE A 36 3.618 -0.767 -5.319 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.277 1.761 -5.033 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.169 1.455 -6.356 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.257 -0.212 -3.004 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.103 -1.664 -3.590 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.962 -0.108 -3.503 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.127 2.863 -4.646 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.289 1.297 -4.762 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.415 1.607 -3.419 1.00 0.00 H new ATOM 389 N GLN A 37 4.791 -3.061 -6.254 1.00 0.00 N ATOM 390 CA GLN A 37 4.840 -4.508 -6.141 1.00 0.00 C ATOM 391 C GLN A 37 5.986 -5.091 -6.965 1.00 0.00 C ATOM 392 O GLN A 37 6.574 -6.108 -6.601 1.00 0.00 O ATOM 393 CB GLN A 37 3.508 -5.081 -6.607 1.00 0.00 C ATOM 394 CG GLN A 37 2.352 -4.747 -5.679 1.00 0.00 C ATOM 395 CD GLN A 37 1.037 -5.344 -6.135 1.00 0.00 C ATOM 396 OE1 GLN A 37 1.002 -6.406 -6.752 1.00 0.00 O ATOM 397 NE2 GLN A 37 -0.059 -4.667 -5.831 1.00 0.00 N ATOM 0 H GLN A 37 3.901 -2.703 -6.602 1.00 0.00 H new ATOM 0 HA GLN A 37 5.018 -4.777 -5.100 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.286 -4.701 -7.604 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.596 -6.164 -6.691 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.581 -5.109 -4.677 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.249 -3.664 -5.611 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.010 -3.788 -5.317 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.973 -5.024 -6.110 1.00 0.00 H new ATOM 406 N ASN A 38 6.296 -4.430 -8.067 1.00 0.00 N ATOM 407 CA ASN A 38 7.370 -4.846 -8.953 1.00 0.00 C ATOM 408 C ASN A 38 8.732 -4.679 -8.288 1.00 0.00 C ATOM 409 O ASN A 38 9.499 -5.636 -8.173 1.00 0.00 O ATOM 410 CB ASN A 38 7.317 -4.027 -10.246 1.00 0.00 C ATOM 411 CG ASN A 38 8.480 -4.313 -11.176 1.00 0.00 C ATOM 412 OD1 ASN A 38 8.425 -5.235 -11.987 1.00 0.00 O ATOM 413 ND2 ASN A 38 9.532 -3.509 -11.084 1.00 0.00 N ATOM 0 H ASN A 38 5.809 -3.588 -8.373 1.00 0.00 H new ATOM 0 HA ASN A 38 7.234 -5.903 -9.182 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.383 -4.239 -10.766 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.310 -2.966 -9.997 1.00 0.00 H new ATOM 0 HD21 ASN A 38 10.333 -3.645 -11.700 1.00 0.00 H new ATOM 0 HD22 ASN A 38 9.539 -2.755 -10.397 1.00 0.00 H new ATOM 420 N ASP A 39 9.019 -3.470 -7.827 1.00 0.00 N ATOM 421 CA ASP A 39 10.337 -3.158 -7.291 1.00 0.00 C ATOM 422 C ASP A 39 10.527 -3.751 -5.910 1.00 0.00 C ATOM 423 O ASP A 39 11.645 -4.075 -5.512 1.00 0.00 O ATOM 424 CB ASP A 39 10.556 -1.649 -7.243 1.00 0.00 C ATOM 425 CG ASP A 39 10.874 -1.074 -8.602 1.00 0.00 C ATOM 426 OD1 ASP A 39 10.010 -1.134 -9.500 1.00 0.00 O ATOM 427 OD2 ASP A 39 11.997 -0.560 -8.780 1.00 0.00 O ATOM 0 H ASP A 39 8.360 -2.692 -7.813 1.00 0.00 H new ATOM 0 HA ASP A 39 11.075 -3.603 -7.958 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.663 -1.167 -6.847 1.00 0.00 H new ATOM 0 HB3 ASP A 39 11.371 -1.424 -6.556 1.00 0.00 H new ATOM 432 N ALA A 40 9.439 -3.889 -5.173 1.00 0.00 N ATOM 433 CA ALA A 40 9.507 -4.478 -3.850 1.00 0.00 C ATOM 434 C ALA A 40 9.483 -5.995 -3.930 1.00 0.00 C ATOM 435 O ALA A 40 10.065 -6.674 -3.096 1.00 0.00 O ATOM 436 CB ALA A 40 8.374 -3.977 -2.972 1.00 0.00 C ATOM 0 H ALA A 40 8.505 -3.603 -5.466 1.00 0.00 H new ATOM 0 HA ALA A 40 10.451 -4.172 -3.399 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.449 -4.434 -1.985 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.440 -2.893 -2.876 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.418 -4.243 -3.424 1.00 0.00 H new ATOM 442 N GLY A 41 8.840 -6.522 -4.964 1.00 0.00 N ATOM 443 CA GLY A 41 8.690 -7.959 -5.093 1.00 0.00 C ATOM 444 C GLY A 41 7.629 -8.487 -4.155 1.00 0.00 C ATOM 445 O GLY A 41 7.801 -9.531 -3.526 1.00 0.00 O ATOM 0 H GLY A 41 8.419 -5.979 -5.717 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.426 -8.208 -6.121 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.641 -8.447 -4.881 1.00 0.00 H new ATOM 449 N VAL A 42 6.524 -7.761 -4.065 1.00 0.00 N ATOM 450 CA VAL A 42 5.467 -8.083 -3.116 1.00 0.00 C ATOM 451 C VAL A 42 4.107 -8.116 -3.788 1.00 0.00 C ATOM 452 O VAL A 42 3.978 -7.869 -4.987 1.00 0.00 O ATOM 453 CB VAL A 42 5.392 -7.047 -1.973 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.702 -6.974 -1.211 1.00 0.00 C ATOM 455 CG2 VAL A 42 5.006 -5.674 -2.514 1.00 0.00 C ATOM 0 H VAL A 42 6.335 -6.941 -4.641 1.00 0.00 H new ATOM 0 HA VAL A 42 5.715 -9.066 -2.716 1.00 0.00 H new ATOM 0 HB VAL A 42 4.619 -7.373 -1.277 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.618 -6.236 -0.413 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.928 -7.950 -0.781 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.503 -6.683 -1.891 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.959 -4.959 -1.692 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.751 -5.346 -3.238 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.031 -5.735 -2.998 1.00 0.00 H new ATOM 465 N ARG A 43 3.098 -8.429 -2.996 1.00 0.00 N ATOM 466 CA ARG A 43 1.718 -8.295 -3.416 1.00 0.00 C ATOM 467 C ARG A 43 1.000 -7.340 -2.477 1.00 0.00 C ATOM 468 O ARG A 43 1.075 -7.491 -1.260 1.00 0.00 O ATOM 469 CB ARG A 43 1.019 -9.659 -3.421 1.00 0.00 C ATOM 470 CG ARG A 43 -0.481 -9.586 -3.686 1.00 0.00 C ATOM 471 CD ARG A 43 -0.794 -8.935 -5.029 1.00 0.00 C ATOM 472 NE ARG A 43 -0.014 -9.507 -6.126 1.00 0.00 N ATOM 473 CZ ARG A 43 -0.433 -9.551 -7.391 1.00 0.00 C ATOM 474 NH1 ARG A 43 -1.675 -9.192 -7.699 1.00 0.00 N ATOM 475 NH2 ARG A 43 0.381 -9.981 -8.345 1.00 0.00 N ATOM 0 H ARG A 43 3.213 -8.782 -2.046 1.00 0.00 H new ATOM 0 HA ARG A 43 1.691 -7.898 -4.431 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.481 -10.290 -4.180 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.184 -10.144 -2.459 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.902 -10.591 -3.664 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.963 -9.021 -2.888 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.856 -9.049 -5.245 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.595 -7.865 -4.965 1.00 0.00 H new ATOM 0 HE ARG A 43 0.904 -9.895 -5.911 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.313 -8.881 -6.966 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.991 -9.227 -8.668 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.328 -10.278 -8.111 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.060 -10.014 -9.313 1.00 0.00 H new ATOM 489 N ILE A 44 0.339 -6.348 -3.046 1.00 0.00 N ATOM 490 CA ILE A 44 -0.422 -5.389 -2.268 1.00 0.00 C ATOM 491 C ILE A 44 -1.887 -5.445 -2.682 1.00 0.00 C ATOM 492 O ILE A 44 -2.246 -5.040 -3.787 1.00 0.00 O ATOM 493 CB ILE A 44 0.109 -3.953 -2.465 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.595 -3.870 -2.097 1.00 0.00 C ATOM 495 CG2 ILE A 44 -0.700 -2.969 -1.632 1.00 0.00 C ATOM 496 CD1 ILE A 44 2.268 -2.618 -2.610 1.00 0.00 C ATOM 0 H ILE A 44 0.315 -6.186 -4.053 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.317 -5.650 -1.215 1.00 0.00 H new ATOM 0 HB ILE A 44 0.001 -3.689 -3.517 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.697 -3.911 -1.013 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.111 -4.742 -2.498 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.313 -1.961 -1.782 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.745 -3.006 -1.939 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.622 -3.234 -0.578 1.00 0.00 H new ATOM 0 HD11 ILE A 44 3.317 -2.622 -2.315 1.00 0.00 H new ATOM 0 HD12 ILE A 44 2.197 -2.586 -3.697 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.776 -1.742 -2.188 1.00 0.00 H new ATOM 508 N GLN A 45 -2.721 -5.969 -1.804 1.00 0.00 N ATOM 509 CA GLN A 45 -4.143 -6.079 -2.080 1.00 0.00 C ATOM 510 C GLN A 45 -4.933 -5.143 -1.180 1.00 0.00 C ATOM 511 O GLN A 45 -4.876 -5.259 0.041 1.00 0.00 O ATOM 512 CB GLN A 45 -4.617 -7.522 -1.874 1.00 0.00 C ATOM 513 CG GLN A 45 -6.107 -7.716 -2.116 1.00 0.00 C ATOM 514 CD GLN A 45 -6.505 -7.483 -3.558 1.00 0.00 C ATOM 515 OE1 GLN A 45 -5.721 -7.710 -4.478 1.00 0.00 O ATOM 516 NE2 GLN A 45 -7.726 -7.022 -3.762 1.00 0.00 N ATOM 0 H GLN A 45 -2.439 -6.326 -0.891 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.313 -5.796 -3.119 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.061 -8.177 -2.544 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.380 -7.831 -0.856 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.388 -8.728 -1.826 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -6.666 -7.034 -1.475 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -8.344 -6.847 -2.970 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -8.051 -6.841 -4.712 1.00 0.00 H new ATOM 525 N PHE A 46 -5.653 -4.209 -1.780 1.00 0.00 N ATOM 526 CA PHE A 46 -6.511 -3.321 -1.016 1.00 0.00 C ATOM 527 C PHE A 46 -7.770 -4.053 -0.586 1.00 0.00 C ATOM 528 O PHE A 46 -8.574 -4.476 -1.418 1.00 0.00 O ATOM 529 CB PHE A 46 -6.877 -2.068 -1.821 1.00 0.00 C ATOM 530 CG PHE A 46 -5.773 -1.049 -1.909 1.00 0.00 C ATOM 531 CD1 PHE A 46 -4.622 -1.175 -1.147 1.00 0.00 C ATOM 532 CD2 PHE A 46 -5.898 0.047 -2.748 1.00 0.00 C ATOM 533 CE1 PHE A 46 -3.618 -0.230 -1.222 1.00 0.00 C ATOM 534 CE2 PHE A 46 -4.895 0.994 -2.826 1.00 0.00 C ATOM 535 CZ PHE A 46 -3.755 0.855 -2.063 1.00 0.00 C ATOM 0 H PHE A 46 -5.660 -4.047 -2.787 1.00 0.00 H new ATOM 0 HA PHE A 46 -5.961 -3.002 -0.131 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.161 -2.368 -2.830 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.752 -1.601 -1.369 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -4.509 -2.022 -0.487 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.789 0.162 -3.347 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.726 -0.340 -0.623 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.004 1.843 -3.485 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.970 1.595 -2.124 1.00 0.00 H new ATOM 545 N LYS A 47 -7.919 -4.224 0.716 1.00 0.00 N ATOM 546 CA LYS A 47 -9.101 -4.853 1.277 1.00 0.00 C ATOM 547 C LYS A 47 -10.264 -3.866 1.243 1.00 0.00 C ATOM 548 O LYS A 47 -10.062 -2.696 0.913 1.00 0.00 O ATOM 549 CB LYS A 47 -8.801 -5.316 2.706 1.00 0.00 C ATOM 550 CG LYS A 47 -7.638 -6.298 2.774 1.00 0.00 C ATOM 551 CD LYS A 47 -7.163 -6.533 4.200 1.00 0.00 C ATOM 552 CE LYS A 47 -8.152 -7.355 5.007 1.00 0.00 C ATOM 553 NZ LYS A 47 -7.667 -7.589 6.392 1.00 0.00 N ATOM 0 H LYS A 47 -7.230 -3.933 1.409 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.379 -5.727 0.688 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.575 -4.448 3.325 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.691 -5.784 3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.941 -7.248 2.333 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.810 -5.919 2.175 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.200 -7.043 4.181 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.005 -5.573 4.691 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -9.113 -6.841 5.039 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.319 -8.312 4.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.921 -8.552 6.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.633 -7.479 6.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.106 -6.900 7.035 1.00 0.00 H new ATOM 650 N GLU A 55 -9.564 4.786 6.356 1.00 0.00 N ATOM 651 CA GLU A 55 -8.457 4.112 5.707 1.00 0.00 C ATOM 652 C GLU A 55 -8.840 2.685 5.335 1.00 0.00 C ATOM 653 O GLU A 55 -9.679 2.061 5.982 1.00 0.00 O ATOM 654 CB GLU A 55 -7.220 4.095 6.608 1.00 0.00 C ATOM 655 CG GLU A 55 -6.723 5.469 7.017 1.00 0.00 C ATOM 656 CD GLU A 55 -5.333 5.414 7.612 1.00 0.00 C ATOM 657 OE1 GLU A 55 -4.447 4.794 6.996 1.00 0.00 O ATOM 658 OE2 GLU A 55 -5.115 5.990 8.693 1.00 0.00 O ATOM 0 HA GLU A 55 -8.220 4.666 4.798 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.448 3.522 7.507 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.416 3.570 6.091 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.720 6.127 6.148 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.411 5.903 7.743 1.00 0.00 H new ATOM 665 N LYS A 56 -8.233 2.203 4.267 1.00 0.00 N ATOM 666 CA LYS A 56 -8.363 0.823 3.843 1.00 0.00 C ATOM 667 C LYS A 56 -7.165 0.049 4.356 1.00 0.00 C ATOM 668 O LYS A 56 -6.241 0.635 4.908 1.00 0.00 O ATOM 669 CB LYS A 56 -8.405 0.739 2.312 1.00 0.00 C ATOM 670 CG LYS A 56 -9.634 1.385 1.693 1.00 0.00 C ATOM 671 CD LYS A 56 -9.505 1.503 0.181 1.00 0.00 C ATOM 672 CE LYS A 56 -9.609 0.153 -0.515 1.00 0.00 C ATOM 673 NZ LYS A 56 -10.983 -0.411 -0.439 1.00 0.00 N ATOM 0 H LYS A 56 -7.631 2.764 3.664 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.287 0.404 4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.513 1.217 1.907 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.369 -0.309 2.014 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.518 0.796 1.938 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.781 2.375 2.124 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -10.284 2.165 -0.197 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.548 1.963 -0.065 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -9.319 0.261 -1.560 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -8.906 -0.544 -0.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -10.958 -1.318 0.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -11.603 0.252 0.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.350 -0.562 -1.400 1.00 0.00 H new ATOM 687 N ILE A 57 -7.174 -1.253 4.188 1.00 0.00 N ATOM 688 CA ILE A 57 -6.015 -2.044 4.532 1.00 0.00 C ATOM 689 C ILE A 57 -5.334 -2.567 3.277 1.00 0.00 C ATOM 690 O ILE A 57 -5.914 -3.350 2.519 1.00 0.00 O ATOM 691 CB ILE A 57 -6.353 -3.233 5.451 1.00 0.00 C ATOM 692 CG1 ILE A 57 -6.938 -2.746 6.779 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.118 -4.080 5.691 1.00 0.00 C ATOM 694 CD1 ILE A 57 -6.026 -1.807 7.545 1.00 0.00 C ATOM 0 H ILE A 57 -7.963 -1.783 3.819 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.345 -1.380 5.077 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.105 -3.847 4.955 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.884 -2.240 6.584 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.162 -3.610 7.405 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.371 -4.917 6.342 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -4.747 -4.460 4.739 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.347 -3.473 6.164 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.511 -1.506 8.474 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.089 -2.315 7.773 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.822 -0.924 6.940 1.00 0.00 H new ATOM 706 N ALA A 58 -4.122 -2.101 3.050 1.00 0.00 N ATOM 707 CA ALA A 58 -3.269 -2.655 2.024 1.00 0.00 C ATOM 708 C ALA A 58 -2.636 -3.922 2.565 1.00 0.00 C ATOM 709 O ALA A 58 -1.939 -3.884 3.577 1.00 0.00 O ATOM 710 CB ALA A 58 -2.197 -1.653 1.619 1.00 0.00 C ATOM 0 H ALA A 58 -3.704 -1.330 3.571 1.00 0.00 H new ATOM 0 HA ALA A 58 -3.858 -2.883 1.136 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.565 -2.089 0.845 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.670 -0.750 1.234 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.587 -1.402 2.487 1.00 0.00 H new ATOM 716 N HIS A 59 -2.902 -5.048 1.937 1.00 0.00 N ATOM 717 CA HIS A 59 -2.387 -6.297 2.441 1.00 0.00 C ATOM 718 C HIS A 59 -1.119 -6.649 1.693 1.00 0.00 C ATOM 719 O HIS A 59 -1.167 -7.111 0.552 1.00 0.00 O ATOM 720 CB HIS A 59 -3.432 -7.410 2.308 1.00 0.00 C ATOM 721 CG HIS A 59 -3.199 -8.559 3.243 1.00 0.00 C ATOM 722 ND1 HIS A 59 -3.866 -9.753 3.145 1.00 0.00 N ATOM 723 CD2 HIS A 59 -2.390 -8.670 4.322 1.00 0.00 C ATOM 724 CE1 HIS A 59 -3.482 -10.551 4.123 1.00 0.00 C ATOM 725 NE2 HIS A 59 -2.585 -9.918 4.856 1.00 0.00 N ATOM 0 H HIS A 59 -3.464 -5.122 1.089 1.00 0.00 H new ATOM 0 HA HIS A 59 -2.158 -6.191 3.501 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.422 -6.993 2.495 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.430 -7.779 1.282 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.714 -7.914 4.694 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -3.842 -11.555 4.295 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -2.116 -10.294 5.680 1.00 0.00 H new ATOM 734 N ILE A 60 0.008 -6.410 2.341 1.00 0.00 N ATOM 735 CA ILE A 60 1.306 -6.696 1.756 1.00 0.00 C ATOM 736 C ILE A 60 1.682 -8.123 2.088 1.00 0.00 C ATOM 737 O ILE A 60 1.472 -8.566 3.215 1.00 0.00 O ATOM 738 CB ILE A 60 2.386 -5.739 2.289 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.873 -4.298 2.248 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.666 -5.884 1.478 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.877 -3.284 2.745 1.00 0.00 C ATOM 0 H ILE A 60 0.049 -6.015 3.281 1.00 0.00 H new ATOM 0 HA ILE A 60 1.243 -6.557 0.677 1.00 0.00 H new ATOM 0 HB ILE A 60 2.610 -5.995 3.324 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.595 -4.049 1.224 1.00 0.00 H new ATOM 0 HG13 ILE A 60 0.968 -4.226 2.851 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.422 -5.201 1.866 1.00 0.00 H new ATOM 0 HG22 ILE A 60 4.030 -6.909 1.553 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.464 -5.646 0.434 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.445 -2.285 2.687 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.138 -3.507 3.780 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.774 -3.327 2.127 1.00 0.00 H new ATOM 753 N MET A 61 2.213 -8.850 1.121 1.00 0.00 N ATOM 754 CA MET A 61 2.392 -10.283 1.281 1.00 0.00 C ATOM 755 C MET A 61 3.616 -10.778 0.534 1.00 0.00 C ATOM 756 O MET A 61 4.113 -10.116 -0.381 1.00 0.00 O ATOM 757 CB MET A 61 1.143 -11.029 0.804 1.00 0.00 C ATOM 758 CG MET A 61 -0.049 -10.876 1.742 1.00 0.00 C ATOM 759 SD MET A 61 -1.555 -11.644 1.109 1.00 0.00 S ATOM 760 CE MET A 61 -1.825 -10.655 -0.357 1.00 0.00 C ATOM 0 H MET A 61 2.525 -8.477 0.225 1.00 0.00 H new ATOM 0 HA MET A 61 2.545 -10.483 2.341 1.00 0.00 H new ATOM 0 HB2 MET A 61 0.867 -10.664 -0.185 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.379 -12.088 0.699 1.00 0.00 H new ATOM 0 HG2 MET A 61 0.198 -11.317 2.708 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.234 -9.816 1.914 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.874 -10.714 -0.648 1.00 0.00 H new ATOM 0 HE2 MET A 61 -1.564 -9.617 -0.149 1.00 0.00 H new ATOM 0 HE3 MET A 61 -1.202 -11.030 -1.169 1.00 0.00 H new ATOM 770 N GLY A 62 4.087 -11.949 0.934 1.00 0.00 N ATOM 771 CA GLY A 62 5.282 -12.521 0.359 1.00 0.00 C ATOM 772 C GLY A 62 6.269 -12.903 1.438 1.00 0.00 C ATOM 773 O GLY A 62 5.933 -13.682 2.332 1.00 0.00 O ATOM 0 H GLY A 62 3.653 -12.520 1.659 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.022 -13.401 -0.230 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.741 -11.805 -0.323 1.00 0.00 H new ATOM 777 N PRO A 63 7.492 -12.360 1.393 1.00 0.00 N ATOM 778 CA PRO A 63 8.489 -12.560 2.443 1.00 0.00 C ATOM 779 C PRO A 63 8.212 -11.649 3.638 1.00 0.00 C ATOM 780 O PRO A 63 7.759 -10.515 3.473 1.00 0.00 O ATOM 781 CB PRO A 63 9.808 -12.155 1.766 1.00 0.00 C ATOM 782 CG PRO A 63 9.468 -11.882 0.332 1.00 0.00 C ATOM 783 CD PRO A 63 8.019 -11.513 0.324 1.00 0.00 C ATOM 0 HA PRO A 63 8.494 -13.580 2.828 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.235 -11.272 2.241 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.549 -12.950 1.847 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.080 -11.074 -0.069 1.00 0.00 H new ATOM 0 HG3 PRO A 63 9.652 -12.759 -0.288 1.00 0.00 H new ATOM 0 HD2 PRO A 63 7.865 -10.453 0.528 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.548 -11.725 -0.636 1.00 0.00 H new ATOM 791 N PRO A 64 8.503 -12.132 4.858 1.00 0.00 N ATOM 792 CA PRO A 64 8.161 -11.426 6.102 1.00 0.00 C ATOM 793 C PRO A 64 8.892 -10.094 6.253 1.00 0.00 C ATOM 794 O PRO A 64 8.303 -9.101 6.672 1.00 0.00 O ATOM 795 CB PRO A 64 8.586 -12.403 7.202 1.00 0.00 C ATOM 796 CG PRO A 64 9.594 -13.296 6.565 1.00 0.00 C ATOM 797 CD PRO A 64 9.201 -13.405 5.119 1.00 0.00 C ATOM 0 HA PRO A 64 7.104 -11.163 6.133 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.012 -11.874 8.055 1.00 0.00 H new ATOM 0 HB3 PRO A 64 7.734 -12.973 7.573 1.00 0.00 H new ATOM 0 HG2 PRO A 64 10.598 -12.884 6.666 1.00 0.00 H new ATOM 0 HG3 PRO A 64 9.602 -14.276 7.041 1.00 0.00 H new ATOM 0 HD2 PRO A 64 10.071 -13.526 4.474 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.552 -14.263 4.942 1.00 0.00 H new ATOM 805 N ASP A 65 10.173 -10.079 5.910 1.00 0.00 N ATOM 806 CA ASP A 65 10.964 -8.853 5.961 1.00 0.00 C ATOM 807 C ASP A 65 10.587 -7.963 4.792 1.00 0.00 C ATOM 808 O ASP A 65 10.517 -6.738 4.912 1.00 0.00 O ATOM 809 CB ASP A 65 12.463 -9.164 5.890 1.00 0.00 C ATOM 810 CG ASP A 65 12.903 -10.225 6.875 1.00 0.00 C ATOM 811 OD1 ASP A 65 12.749 -11.428 6.560 1.00 0.00 O ATOM 812 OD2 ASP A 65 13.416 -9.870 7.955 1.00 0.00 O ATOM 0 H ASP A 65 10.688 -10.901 5.593 1.00 0.00 H new ATOM 0 HA ASP A 65 10.756 -8.348 6.904 1.00 0.00 H new ATOM 0 HB2 ASP A 65 12.712 -9.491 4.880 1.00 0.00 H new ATOM 0 HB3 ASP A 65 13.026 -8.249 6.077 1.00 0.00 H new ATOM 817 N ARG A 66 10.331 -8.599 3.656 1.00 0.00 N ATOM 818 CA ARG A 66 9.963 -7.894 2.442 1.00 0.00 C ATOM 819 C ARG A 66 8.662 -7.125 2.629 1.00 0.00 C ATOM 820 O ARG A 66 8.471 -6.062 2.034 1.00 0.00 O ATOM 821 CB ARG A 66 9.818 -8.895 1.311 1.00 0.00 C ATOM 822 CG ARG A 66 9.594 -8.281 -0.051 1.00 0.00 C ATOM 823 CD ARG A 66 10.695 -7.296 -0.376 1.00 0.00 C ATOM 824 NE ARG A 66 12.028 -7.894 -0.264 1.00 0.00 N ATOM 825 CZ ARG A 66 12.943 -7.866 -1.231 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.656 -7.330 -2.410 1.00 0.00 N ATOM 827 NH2 ARG A 66 14.142 -8.392 -1.024 1.00 0.00 N ATOM 0 H ARG A 66 10.373 -9.613 3.554 1.00 0.00 H new ATOM 0 HA ARG A 66 10.745 -7.174 2.202 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.716 -9.512 1.273 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.984 -9.559 1.537 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.563 -9.064 -0.809 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.628 -7.776 -0.075 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.553 -6.917 -1.388 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.625 -6.441 0.297 1.00 0.00 H new ATOM 0 HE ARG A 66 12.270 -8.361 0.610 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.730 -6.936 -2.580 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.361 -7.311 -3.147 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.364 -8.818 -0.124 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.843 -8.371 -1.765 1.00 0.00 H new ATOM 841 N CYS A 67 7.769 -7.674 3.445 1.00 0.00 N ATOM 842 CA CYS A 67 6.521 -7.003 3.770 1.00 0.00 C ATOM 843 C CYS A 67 6.795 -5.624 4.359 1.00 0.00 C ATOM 844 O CYS A 67 6.143 -4.652 3.997 1.00 0.00 O ATOM 845 CB CYS A 67 5.693 -7.843 4.746 1.00 0.00 C ATOM 846 SG CYS A 67 5.110 -9.414 4.062 1.00 0.00 S ATOM 0 H CYS A 67 7.889 -8.583 3.893 1.00 0.00 H new ATOM 0 HA CYS A 67 5.949 -6.882 2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.293 -8.046 5.633 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.832 -7.259 5.071 1.00 0.00 H new ATOM 0 HG CYS A 67 6.100 -10.032 3.490 1.00 0.00 H new ATOM 852 N GLU A 68 7.792 -5.538 5.235 1.00 0.00 N ATOM 853 CA GLU A 68 8.146 -4.275 5.871 1.00 0.00 C ATOM 854 C GLU A 68 8.852 -3.349 4.887 1.00 0.00 C ATOM 855 O GLU A 68 8.706 -2.128 4.952 1.00 0.00 O ATOM 856 CB GLU A 68 9.046 -4.512 7.077 1.00 0.00 C ATOM 857 CG GLU A 68 8.463 -5.465 8.102 1.00 0.00 C ATOM 858 CD GLU A 68 9.324 -5.548 9.341 1.00 0.00 C ATOM 859 OE1 GLU A 68 10.381 -6.208 9.289 1.00 0.00 O ATOM 860 OE2 GLU A 68 8.957 -4.937 10.368 1.00 0.00 O ATOM 0 H GLU A 68 8.369 -6.329 5.520 1.00 0.00 H new ATOM 0 HA GLU A 68 7.221 -3.802 6.202 1.00 0.00 H new ATOM 0 HB2 GLU A 68 10.002 -4.906 6.732 1.00 0.00 H new ATOM 0 HB3 GLU A 68 9.250 -3.556 7.559 1.00 0.00 H new ATOM 0 HG2 GLU A 68 7.461 -5.136 8.377 1.00 0.00 H new ATOM 0 HG3 GLU A 68 8.363 -6.457 7.661 1.00 0.00 H new ATOM 867 N HIS A 69 9.634 -3.938 3.992 1.00 0.00 N ATOM 868 CA HIS A 69 10.312 -3.180 2.946 1.00 0.00 C ATOM 869 C HIS A 69 9.277 -2.481 2.069 1.00 0.00 C ATOM 870 O HIS A 69 9.359 -1.277 1.824 1.00 0.00 O ATOM 871 CB HIS A 69 11.183 -4.117 2.100 1.00 0.00 C ATOM 872 CG HIS A 69 12.144 -3.422 1.174 1.00 0.00 C ATOM 873 ND1 HIS A 69 13.240 -4.057 0.630 1.00 0.00 N ATOM 874 CD2 HIS A 69 12.167 -2.158 0.685 1.00 0.00 C ATOM 875 CE1 HIS A 69 13.892 -3.216 -0.149 1.00 0.00 C ATOM 876 NE2 HIS A 69 13.261 -2.058 -0.134 1.00 0.00 N ATOM 0 H HIS A 69 9.816 -4.941 3.969 1.00 0.00 H new ATOM 0 HA HIS A 69 10.955 -2.428 3.404 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.749 -4.765 2.768 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.531 -4.760 1.508 1.00 0.00 H new ATOM 0 HD2 HIS A 69 11.455 -1.375 0.901 1.00 0.00 H new ATOM 0 HE1 HIS A 69 14.791 -3.438 -0.705 1.00 0.00 H new ATOM 0 HE2 HIS A 69 13.542 -1.223 -0.649 1.00 0.00 H new ATOM 885 N ALA A 70 8.291 -3.243 1.622 1.00 0.00 N ATOM 886 CA ALA A 70 7.217 -2.700 0.807 1.00 0.00 C ATOM 887 C ALA A 70 6.324 -1.788 1.642 1.00 0.00 C ATOM 888 O ALA A 70 5.755 -0.820 1.135 1.00 0.00 O ATOM 889 CB ALA A 70 6.410 -3.828 0.185 1.00 0.00 C ATOM 0 H ALA A 70 8.213 -4.242 1.811 1.00 0.00 H new ATOM 0 HA ALA A 70 7.651 -2.105 0.004 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.608 -3.409 -0.423 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.060 -4.438 -0.442 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.982 -4.447 0.974 1.00 0.00 H new ATOM 895 N ALA A 71 6.227 -2.100 2.935 1.00 0.00 N ATOM 896 CA ALA A 71 5.465 -1.294 3.870 1.00 0.00 C ATOM 897 C ALA A 71 6.025 0.106 3.912 1.00 0.00 C ATOM 898 O ALA A 71 5.281 1.079 3.925 1.00 0.00 O ATOM 899 CB ALA A 71 5.484 -1.898 5.265 1.00 0.00 C ATOM 0 H ALA A 71 6.674 -2.915 3.355 1.00 0.00 H new ATOM 0 HA ALA A 71 4.431 -1.266 3.528 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.904 -1.270 5.941 1.00 0.00 H new ATOM 0 HB2 ALA A 71 5.049 -2.897 5.235 1.00 0.00 H new ATOM 0 HB3 ALA A 71 6.513 -1.961 5.620 1.00 0.00 H new ATOM 905 N ARG A 72 7.348 0.204 3.911 1.00 0.00 N ATOM 906 CA ARG A 72 7.996 1.497 3.968 1.00 0.00 C ATOM 907 C ARG A 72 7.781 2.263 2.671 1.00 0.00 C ATOM 908 O ARG A 72 7.592 3.473 2.697 1.00 0.00 O ATOM 909 CB ARG A 72 9.495 1.377 4.254 1.00 0.00 C ATOM 910 CG ARG A 72 10.179 2.733 4.370 1.00 0.00 C ATOM 911 CD ARG A 72 9.644 3.515 5.560 1.00 0.00 C ATOM 912 NE ARG A 72 9.692 4.962 5.353 1.00 0.00 N ATOM 913 CZ ARG A 72 9.282 5.855 6.257 1.00 0.00 C ATOM 914 NH1 ARG A 72 8.871 5.452 7.457 1.00 0.00 N ATOM 915 NH2 ARG A 72 9.292 7.152 5.965 1.00 0.00 N ATOM 0 H ARG A 72 7.984 -0.592 3.872 1.00 0.00 H new ATOM 0 HA ARG A 72 7.540 2.045 4.792 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.641 0.820 5.179 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.968 0.802 3.458 1.00 0.00 H new ATOM 0 HG2 ARG A 72 11.255 2.593 4.476 1.00 0.00 H new ATOM 0 HG3 ARG A 72 10.020 3.303 3.455 1.00 0.00 H new ATOM 0 HD2 ARG A 72 8.615 3.214 5.754 1.00 0.00 H new ATOM 0 HD3 ARG A 72 10.223 3.260 6.447 1.00 0.00 H new ATOM 0 HE ARG A 72 10.060 5.309 4.467 1.00 0.00 H new ATOM 0 HH11 ARG A 72 8.869 4.459 7.688 1.00 0.00 H new ATOM 0 HH12 ARG A 72 8.558 6.137 8.145 1.00 0.00 H new ATOM 0 HH21 ARG A 72 9.613 7.466 5.049 1.00 0.00 H new ATOM 0 HH22 ARG A 72 8.978 7.833 6.657 1.00 0.00 H new ATOM 929 N ILE A 73 7.814 1.558 1.545 1.00 0.00 N ATOM 930 CA ILE A 73 7.564 2.190 0.253 1.00 0.00 C ATOM 931 C ILE A 73 6.218 2.915 0.273 1.00 0.00 C ATOM 932 O ILE A 73 6.132 4.113 -0.025 1.00 0.00 O ATOM 933 CB ILE A 73 7.579 1.154 -0.898 1.00 0.00 C ATOM 934 CG1 ILE A 73 8.954 0.488 -0.999 1.00 0.00 C ATOM 935 CG2 ILE A 73 7.215 1.814 -2.220 1.00 0.00 C ATOM 936 CD1 ILE A 73 9.054 -0.544 -2.106 1.00 0.00 C ATOM 0 H ILE A 73 8.009 0.558 1.499 1.00 0.00 H new ATOM 0 HA ILE A 73 8.364 2.908 0.076 1.00 0.00 H new ATOM 0 HB ILE A 73 6.835 0.388 -0.678 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.709 1.257 -1.163 1.00 0.00 H new ATOM 0 HG13 ILE A 73 9.187 0.010 -0.047 1.00 0.00 H new ATOM 0 HG21 ILE A 73 7.231 1.069 -3.015 1.00 0.00 H new ATOM 0 HG22 ILE A 73 6.217 2.246 -2.148 1.00 0.00 H new ATOM 0 HG23 ILE A 73 7.936 2.600 -2.445 1.00 0.00 H new ATOM 0 HD11 ILE A 73 10.056 -0.972 -2.115 1.00 0.00 H new ATOM 0 HD12 ILE A 73 8.324 -1.335 -1.934 1.00 0.00 H new ATOM 0 HD13 ILE A 73 8.854 -0.068 -3.066 1.00 0.00 H new ATOM 948 N ILE A 74 5.184 2.190 0.675 1.00 0.00 N ATOM 949 CA ILE A 74 3.835 2.734 0.739 1.00 0.00 C ATOM 950 C ILE A 74 3.720 3.782 1.847 1.00 0.00 C ATOM 951 O ILE A 74 3.172 4.860 1.638 1.00 0.00 O ATOM 952 CB ILE A 74 2.804 1.614 0.997 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.965 0.494 -0.033 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.387 2.175 0.957 1.00 0.00 C ATOM 955 CD1 ILE A 74 2.208 -0.763 0.328 1.00 0.00 C ATOM 0 H ILE A 74 5.255 1.214 0.964 1.00 0.00 H new ATOM 0 HA ILE A 74 3.627 3.203 -0.222 1.00 0.00 H new ATOM 0 HB ILE A 74 2.983 1.200 1.989 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.621 0.851 -1.004 1.00 0.00 H new ATOM 0 HG13 ILE A 74 4.023 0.255 -0.137 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.673 1.372 1.141 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.277 2.941 1.724 1.00 0.00 H new ATOM 0 HG23 ILE A 74 1.197 2.613 -0.023 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.365 -1.517 -0.444 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.568 -1.143 1.284 1.00 0.00 H new ATOM 0 HD13 ILE A 74 1.144 -0.538 0.404 1.00 0.00 H new ATOM 967 N ASN A 75 4.256 3.452 3.019 1.00 0.00 N ATOM 968 CA ASN A 75 4.168 4.321 4.195 1.00 0.00 C ATOM 969 C ASN A 75 4.826 5.666 3.939 1.00 0.00 C ATOM 970 O ASN A 75 4.273 6.710 4.267 1.00 0.00 O ATOM 971 CB ASN A 75 4.837 3.660 5.400 1.00 0.00 C ATOM 972 CG ASN A 75 4.597 4.428 6.683 1.00 0.00 C ATOM 973 OD1 ASN A 75 5.372 5.312 7.049 1.00 0.00 O ATOM 974 ND2 ASN A 75 3.525 4.087 7.379 1.00 0.00 N ATOM 0 H ASN A 75 4.761 2.581 3.183 1.00 0.00 H new ATOM 0 HA ASN A 75 3.110 4.480 4.403 1.00 0.00 H new ATOM 0 HB2 ASN A 75 4.458 2.644 5.511 1.00 0.00 H new ATOM 0 HB3 ASN A 75 5.909 3.583 5.220 1.00 0.00 H new ATOM 0 HD21 ASN A 75 3.314 4.563 8.256 1.00 0.00 H new ATOM 0 HD22 ASN A 75 2.910 3.348 7.038 1.00 0.00 H new ATOM 981 N ASP A 76 6.018 5.623 3.360 1.00 0.00 N ATOM 982 CA ASP A 76 6.773 6.836 3.042 1.00 0.00 C ATOM 983 C ASP A 76 5.965 7.719 2.097 1.00 0.00 C ATOM 984 O ASP A 76 5.931 8.940 2.243 1.00 0.00 O ATOM 985 CB ASP A 76 8.115 6.470 2.402 1.00 0.00 C ATOM 986 CG ASP A 76 9.110 7.612 2.415 1.00 0.00 C ATOM 987 OD1 ASP A 76 9.840 7.751 3.424 1.00 0.00 O ATOM 988 OD2 ASP A 76 9.190 8.354 1.417 1.00 0.00 O ATOM 0 H ASP A 76 6.489 4.757 3.098 1.00 0.00 H new ATOM 0 HA ASP A 76 6.963 7.385 3.964 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.542 5.618 2.930 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.946 6.155 1.372 1.00 0.00 H new ATOM 993 N LEU A 77 5.293 7.081 1.144 1.00 0.00 N ATOM 994 CA LEU A 77 4.407 7.783 0.224 1.00 0.00 C ATOM 995 C LEU A 77 3.195 8.352 0.971 1.00 0.00 C ATOM 996 O LEU A 77 2.731 9.457 0.685 1.00 0.00 O ATOM 997 CB LEU A 77 3.948 6.829 -0.887 1.00 0.00 C ATOM 998 CG LEU A 77 3.042 7.445 -1.954 1.00 0.00 C ATOM 999 CD1 LEU A 77 3.719 8.645 -2.607 1.00 0.00 C ATOM 1000 CD2 LEU A 77 2.675 6.403 -3.001 1.00 0.00 C ATOM 0 H LEU A 77 5.346 6.074 0.989 1.00 0.00 H new ATOM 0 HA LEU A 77 4.953 8.613 -0.223 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.831 6.420 -1.378 1.00 0.00 H new ATOM 0 HB3 LEU A 77 3.422 5.992 -0.428 1.00 0.00 H new ATOM 0 HG LEU A 77 2.127 7.791 -1.473 1.00 0.00 H new ATOM 0 HD11 LEU A 77 3.058 9.069 -3.363 1.00 0.00 H new ATOM 0 HD12 LEU A 77 3.934 9.399 -1.849 1.00 0.00 H new ATOM 0 HD13 LEU A 77 4.650 8.327 -3.076 1.00 0.00 H new ATOM 0 HD21 LEU A 77 2.030 6.855 -3.754 1.00 0.00 H new ATOM 0 HD22 LEU A 77 3.582 6.030 -3.477 1.00 0.00 H new ATOM 0 HD23 LEU A 77 2.150 5.576 -2.523 1.00 0.00 H new ATOM 1012 N LEU A 78 2.702 7.597 1.946 1.00 0.00 N ATOM 1013 CA LEU A 78 1.529 7.997 2.711 1.00 0.00 C ATOM 1014 C LEU A 78 1.885 8.997 3.804 1.00 0.00 C ATOM 1015 O LEU A 78 0.996 9.572 4.425 1.00 0.00 O ATOM 1016 CB LEU A 78 0.856 6.780 3.349 1.00 0.00 C ATOM 1017 CG LEU A 78 0.290 5.751 2.374 1.00 0.00 C ATOM 1018 CD1 LEU A 78 -0.345 4.603 3.138 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.720 6.395 1.439 1.00 0.00 C ATOM 0 H LEU A 78 3.099 6.700 2.226 1.00 0.00 H new ATOM 0 HA LEU A 78 0.841 8.472 2.012 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.581 6.283 3.993 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.047 7.130 3.990 1.00 0.00 H new ATOM 0 HG LEU A 78 1.108 5.359 1.769 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.746 3.874 2.433 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.406 4.125 3.767 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.152 4.985 3.764 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -1.111 5.644 0.753 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.539 6.815 2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.235 7.189 0.871 1.00 0.00 H new